- 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 = 42.7: O HA MET 11 - HN MET 11 2.83 +/- 0.05 96.522% * 66.3046% (0.95 3.39 43.16) = 98.379% kept HA ALA 12 - HN MET 11 5.07 +/- 0.45 3.372% * 31.2654% (0.73 2.08 12.41) = 1.621% kept HA GLU- 14 - HN MET 11 10.21 +/- 1.73 0.105% * 0.2510% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 27.23 +/- 3.40 0.000% * 0.3820% (0.92 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 23.15 +/- 2.68 0.000% * 0.1277% (0.31 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 29.08 +/- 4.44 0.000% * 0.1553% (0.38 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 32.75 +/- 4.17 0.000% * 0.3590% (0.87 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 32.40 +/- 2.88 0.000% * 0.3163% (0.76 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 35.28 +/- 4.10 0.000% * 0.2843% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 36.72 +/- 4.17 0.000% * 0.3590% (0.87 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 34.32 +/- 2.63 0.000% * 0.1032% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 35.98 +/- 4.13 0.000% * 0.0921% (0.22 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.506, support = 2.97, residual support = 12.3: O HA MET 11 - HN ALA 12 2.55 +/- 0.10 64.166% * 37.8938% (0.32 3.42 12.41) = 53.206% kept O HA ALA 12 - HN ALA 12 2.83 +/- 0.16 35.592% * 60.0782% (0.71 2.45 12.17) = 46.791% kept HA GLU- 14 - HN ALA 12 7.40 +/- 1.28 0.242% * 0.4932% (0.72 0.02 0.02) = 0.003% HA ASP- 44 - HN ALA 12 24.66 +/- 2.35 0.000% * 0.2032% (0.30 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 33.19 +/- 2.90 0.000% * 0.4932% (0.72 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 31.30 +/- 1.77 0.000% * 0.3778% (0.55 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 30.89 +/- 2.89 0.000% * 0.1686% (0.25 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 29.51 +/- 1.97 0.000% * 0.1233% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 34.74 +/- 2.85 0.000% * 0.1686% (0.25 0.02 0.02) = 0.000% Distance limit 2.97 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 = 1.7, residual support = 5.15: O HA ALA 12 - HN SER 13 2.48 +/- 0.20 98.078% * 38.7110% (0.14 1.70 5.11) = 97.343% kept HA GLU- 14 - HN SER 13 4.92 +/- 0.44 1.922% * 53.9192% (0.20 1.62 6.68) = 2.657% kept HA PHE 59 - HN SER 13 23.24 +/- 1.34 0.000% * 1.7732% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 31.27 +/- 2.05 0.000% * 3.3035% (0.98 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 29.16 +/- 1.58 0.000% * 1.7732% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 31.19 +/- 2.37 0.000% * 0.5200% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 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 = 7.56: O QB SER 13 - HN SER 13 2.85 +/- 0.43 99.984% * 95.3829% (0.87 2.06 7.56) = 100.000% kept HB3 SER 37 - HN SER 13 15.55 +/- 2.81 0.010% * 1.0476% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 16.16 +/- 2.24 0.006% * 0.9585% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 27.65 +/- 1.12 0.000% * 0.9585% (0.90 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 27.94 +/- 2.76 0.000% * 0.6051% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 30.97 +/- 1.87 0.000% * 1.0476% (0.98 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.43, 8.27, 122.56 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.47, residual support = 51.2: O HA GLN 17 - HN VAL 18 2.59 +/- 0.02 99.674% * 98.3718% (0.81 5.47 51.16) = 100.000% kept HA GLU- 15 - HN VAL 18 7.08 +/- 0.33 0.246% * 0.1073% (0.24 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 9.35 +/- 0.56 0.048% * 0.0958% (0.21 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 12.00 +/- 0.67 0.011% * 0.3973% (0.89 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 13.74 +/- 0.97 0.005% * 0.3289% (0.74 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 12.33 +/- 1.40 0.012% * 0.1073% (0.24 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 15.15 +/- 0.98 0.003% * 0.1468% (0.33 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 19.13 +/- 0.82 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 21.16 +/- 1.02 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 2.88 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 = 5.75, residual support = 78.1: O HA VAL 18 - HN VAL 18 2.87 +/- 0.01 99.387% * 96.1943% (0.36 5.75 78.06) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.76 +/- 0.05 0.581% * 0.3996% (0.43 0.02 0.02) = 0.002% HA VAL 70 - HN VAL 18 11.76 +/- 0.62 0.022% * 0.7731% (0.84 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 16.52 +/- 0.74 0.003% * 0.7731% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 16.75 +/- 0.88 0.003% * 0.7137% (0.77 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 16.96 +/- 0.51 0.002% * 0.5046% (0.55 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.78 +/- 0.45 0.002% * 0.3664% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 22.59 +/- 1.02 0.000% * 0.2751% (0.30 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.41, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 2.11, residual support = 6.61: O HA SER 13 - HN GLU- 14 2.45 +/- 0.20 98.678% * 49.7804% (0.67 2.11 6.68) = 98.764% kept HA GLU- 15 - HN GLU- 14 5.26 +/- 0.44 1.281% * 47.9685% (0.67 2.04 1.49) = 1.235% kept HA GLN 17 - HN GLU- 14 9.68 +/- 0.95 0.036% * 0.3547% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 16.00 +/- 2.44 0.002% * 0.3547% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 17.94 +/- 1.70 0.001% * 0.4080% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 19.00 +/- 1.41 0.001% * 0.4620% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 17.83 +/- 1.51 0.001% * 0.0967% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 22.51 +/- 1.73 0.000% * 0.3911% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 21.80 +/- 1.46 0.000% * 0.1087% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 22.96 +/- 1.35 0.000% * 0.0754% (0.11 0.02 0.02) = 0.000% Distance limit 3.09 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 = 4.3, residual support = 18.4: HN GLN 17 - HN GLY 16 2.38 +/- 0.08 99.985% * 88.6646% (0.13 4.30 18.38) = 100.000% kept HN ALA 61 - HN GLY 16 11.70 +/- 0.63 0.008% * 3.0197% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 12.54 +/- 1.54 0.006% * 0.4701% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 16.50 +/- 0.97 0.001% * 2.0928% (0.67 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 22.71 +/- 1.05 0.000% * 2.8125% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 25.48 +/- 1.19 0.000% * 2.9403% (0.94 0.02 0.02) = 0.000% Distance limit 4.17 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 = 4.3, residual support = 18.4: T HN GLY 16 - HN GLN 17 2.38 +/- 0.08 100.000% * 99.8536% (1.00 10.00 4.30 18.38) = 100.000% kept HN SER 117 - HN GLN 17 21.10 +/- 0.57 0.000% * 0.0898% (0.90 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 23.68 +/- 0.60 0.000% * 0.0567% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 278 (4.42, 8.66, 110.73 ppm): 9 chemical-shift based assignments, quality = 0.502, support = 2.62, residual support = 8.2: O HA GLU- 15 - HN GLY 16 2.63 +/- 0.10 97.384% * 29.9468% (0.47 2.60 7.60) = 94.439% kept HA GLN 17 - HN GLY 16 4.86 +/- 0.07 2.520% * 68.1407% (0.97 2.91 18.38) = 5.560% kept HA SER 13 - HN GLY 16 9.01 +/- 0.57 0.069% * 0.2304% (0.47 0.02 0.02) = 0.001% HA VAL 42 - HN GLY 16 12.79 +/- 0.88 0.008% * 0.3251% (0.67 0.02 0.02) = 0.000% HA SER 37 - HN GLY 16 14.21 +/- 1.69 0.005% * 0.4691% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 13.03 +/- 1.20 0.008% * 0.1461% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 14.21 +/- 0.76 0.004% * 0.2122% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 19.35 +/- 0.78 0.001% * 0.4567% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 20.80 +/- 1.06 0.000% * 0.0730% (0.15 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.842, support = 0.0198, residual support = 0.0198: HA VAL 18 - HN GLY 16 6.55 +/- 0.11 78.138% * 12.6997% (0.90 0.02 0.02) = 87.354% kept HA VAL 70 - HN GLY 16 8.64 +/- 1.28 19.761% * 6.1679% (0.44 0.02 0.02) = 10.729% kept HA LYS+ 33 - HN GLY 16 13.38 +/- 1.39 1.224% * 10.5138% (0.75 0.02 0.02) = 1.133% kept HA GLU- 29 - HN GLY 16 16.63 +/- 1.15 0.307% * 12.3380% (0.87 0.02 0.02) = 0.334% HA GLN 32 - HN GLY 16 16.44 +/- 1.37 0.336% * 9.4500% (0.67 0.02 0.02) = 0.280% HA GLN 116 - HN GLY 16 19.29 +/- 0.87 0.126% * 6.1679% (0.44 0.02 0.02) = 0.068% HA SER 48 - HN GLY 16 23.38 +/- 0.86 0.039% * 12.6997% (0.90 0.02 0.02) = 0.044% HB2 SER 82 - HN GLY 16 25.31 +/- 0.79 0.024% * 13.2768% (0.94 0.02 0.02) = 0.028% HD2 PRO 52 - HN GLY 16 24.55 +/- 1.57 0.031% * 6.6964% (0.47 0.02 0.02) = 0.018% HA ALA 88 - HN GLY 16 27.59 +/- 0.79 0.014% * 9.9899% (0.71 0.02 0.02) = 0.012% Distance limit 3.34 A violated in 20 structures by 2.94 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.934, support = 4.94, residual support = 74.5: O HA GLN 17 - HN GLN 17 2.88 +/- 0.01 60.979% * 82.3362% (0.99 5.29 83.89) = 88.721% kept HA GLU- 15 - HN GLN 17 3.12 +/- 0.24 38.931% * 16.3954% (0.49 2.15 0.70) = 11.279% kept HA SER 13 - HN GLN 17 9.37 +/- 0.80 0.063% * 0.1528% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 12.59 +/- 0.59 0.009% * 0.2156% (0.69 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 12.58 +/- 0.67 0.009% * 0.1407% (0.45 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 15.97 +/- 1.33 0.002% * 0.3111% (0.99 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 14.01 +/- 0.86 0.005% * 0.0969% (0.31 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.52 +/- 0.81 0.001% * 0.3029% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 19.00 +/- 1.03 0.001% * 0.0484% (0.15 0.02 0.02) = 0.000% Distance limit 3.43 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 = 83.9: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 98.2610% (0.70 10.00 1.00 83.89) = 100.000% kept T HE21 GLN 17 - HE22 GLN 32 23.06 +/- 2.38 0.000% * 1.1303% (0.40 10.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 21.36 +/- 1.69 0.000% * 0.1876% (0.67 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 17 21.29 +/- 1.23 0.000% * 0.1720% (0.61 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 22.05 +/- 1.08 0.000% * 0.0268% (0.10 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 29.48 +/- 1.76 0.000% * 0.0989% (0.35 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 30.32 +/- 2.23 0.000% * 0.1079% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 31.81 +/- 1.31 0.000% * 0.0154% (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 282 (6.82, 7.45, 112.50 ppm): 5 chemical-shift based assignments, quality = 0.633, support = 1.0, residual support = 83.9: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 83.89) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 17.73 +/- 0.86 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 21.26 +/- 2.12 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 23.06 +/- 2.38 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 30.22 +/- 1.76 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 = 0.322, support = 3.57, residual support = 26.1: O HA1 GLY 16 - HN GLN 17 3.23 +/- 0.04 91.186% * 22.9610% (0.22 3.48 18.38) = 76.581% kept HA VAL 18 - HN GLN 17 4.78 +/- 0.05 8.631% * 74.1730% (0.65 3.87 51.16) = 23.415% kept HA VAL 70 - HN GLN 17 9.80 +/- 0.93 0.141% * 0.5918% (1.00 0.02 0.02) = 0.003% HB2 SER 37 - HN GLN 17 13.52 +/- 1.35 0.021% * 0.3120% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 17 14.47 +/- 1.04 0.012% * 0.4954% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 16.75 +/- 0.86 0.005% * 0.4074% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 18.56 +/- 0.75 0.003% * 0.5918% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 24.31 +/- 0.74 0.001% * 0.3358% (0.57 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 21.26 +/- 0.92 0.001% * 0.1320% (0.22 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.07 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.56: HA LEU 73 - HN ILE 19 2.49 +/- 0.36 100.000% *100.0000% (0.87 2.00 4.56) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 289 (4.01, 8.93, 131.32 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.81, residual support = 22.8: O HA VAL 18 - HN ILE 19 2.22 +/- 0.04 99.949% * 96.8551% (0.65 4.81 22.78) = 100.000% kept HA VAL 70 - HN ILE 19 10.23 +/- 0.34 0.011% * 0.6207% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.45 +/- 0.41 0.033% * 0.1385% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 13.32 +/- 0.44 0.002% * 0.5196% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 13.42 +/- 0.43 0.002% * 0.4273% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 14.26 +/- 0.70 0.001% * 0.3273% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 18.60 +/- 0.62 0.000% * 0.6207% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 18.81 +/- 0.80 0.000% * 0.3522% (0.57 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 16.94 +/- 0.92 0.001% * 0.1385% (0.22 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 290 (4.17, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.51, residual support = 168.5: O HA ILE 19 - HN ILE 19 2.88 +/- 0.02 99.958% * 99.1057% (0.87 6.51 168.52) = 100.000% kept HA THR 26 - HN ILE 19 11.18 +/- 0.44 0.030% * 0.1847% (0.53 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 15.42 +/- 1.64 0.005% * 0.3503% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 14.96 +/- 0.43 0.005% * 0.2271% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 21.05 +/- 0.66 0.001% * 0.0782% (0.22 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 19.83 +/- 0.59 0.001% * 0.0542% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.17, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 25.6: O HA ILE 19 - HN ALA 20 2.30 +/- 0.04 99.975% * 98.9681% (0.97 5.05 25.63) = 100.000% kept HA THR 26 - HN ALA 20 9.46 +/- 0.34 0.021% * 0.1524% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 13.48 +/- 0.34 0.002% * 0.3252% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 16.76 +/- 1.52 0.001% * 0.3981% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 19.14 +/- 0.55 0.000% * 0.1013% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 24.61 +/- 0.72 0.000% * 0.0550% (0.14 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 292 (4.63, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.15, residual support = 15.3: O HA ALA 20 - HN ALA 20 2.92 +/- 0.02 99.947% * 99.6548% (0.97 3.15 15.25) = 100.000% kept HA LEU 71 - HN ALA 20 10.31 +/- 0.24 0.053% * 0.3452% (0.53 0.02 0.02) = 0.000% Distance limit 4.12 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 = 3.78, residual support = 10.1: T HN LYS+ 74 - HN CYS 21 2.49 +/- 0.34 99.855% * 99.2410% (0.76 10.00 3.78 10.07) = 100.000% kept HN THR 46 - HN CYS 21 8.20 +/- 0.57 0.103% * 0.1299% (1.00 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN ILE 119 9.88 +/- 0.21 0.034% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 16.05 +/- 1.55 0.002% * 0.1228% (0.95 1.00 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 18.47 +/- 0.50 0.001% * 0.3136% (0.24 10.00 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 20.68 +/- 3.93 0.003% * 0.0534% (0.41 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 18.23 +/- 0.61 0.001% * 0.0388% (0.30 1.00 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 18.42 +/- 0.39 0.001% * 0.0410% (0.32 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 21.99 +/- 0.44 0.000% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 32.47 +/- 2.73 0.000% * 0.0169% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.62, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.01, residual support = 14.4: O HA ALA 20 - HN CYS 21 2.21 +/- 0.01 99.992% * 99.2737% (0.95 3.01 14.37) = 100.000% kept HA LEU 71 - HN CYS 21 11.09 +/- 0.34 0.006% * 0.1554% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 20.33 +/- 0.71 0.000% * 0.2086% (0.30 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 21.05 +/- 0.52 0.000% * 0.2380% (0.34 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 16.66 +/- 0.80 0.001% * 0.0491% (0.07 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 19.30 +/- 0.38 0.000% * 0.0752% (0.11 0.02 0.02) = 0.000% Distance limit 2.86 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 2.81 +/- 0.03 99.989% * 98.9883% (0.83 3.84 41.02) = 100.000% kept HA SER 117 - HN ASP- 62 13.15 +/- 0.49 0.010% * 0.3882% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 21.20 +/- 0.54 0.001% * 0.5299% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 26.29 +/- 0.71 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% Distance limit 3.26 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 = 6.57: HA PHE 59 - HN ASP- 62 3.64 +/- 0.14 98.590% * 92.4913% (0.52 1.50 6.57) = 99.981% kept HA ILE 56 - HN ASP- 62 7.56 +/- 0.25 1.272% * 1.2332% (0.52 0.02 0.02) = 0.017% HA LEU 123 - HN ASP- 62 11.79 +/- 0.81 0.094% * 0.9897% (0.42 0.02 0.02) = 0.001% HA ASP- 113 - HN ASP- 62 13.86 +/- 0.58 0.034% * 2.0287% (0.86 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 62 18.55 +/- 0.47 0.006% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.38 +/- 0.50 0.002% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 22.75 +/- 0.44 0.002% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 3.70 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 = 3.38, residual support = 23.3: HN THR 23 - HN HIS 22 2.47 +/- 0.18 99.848% * 97.3136% (0.69 3.38 23.32) = 99.999% kept HE3 TRP 27 - HN HIS 22 7.56 +/- 0.28 0.131% * 0.8362% (1.00 0.02 0.02) = 0.001% HN LYS+ 81 - HN HIS 22 10.56 +/- 0.60 0.019% * 0.1468% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 15.47 +/- 0.86 0.002% * 0.6086% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 21.30 +/- 0.85 0.000% * 0.8362% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 19.65 +/- 0.59 0.000% * 0.2587% (0.31 0.02 0.02) = 0.000% Distance limit 3.66 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 = 5.22: HA ALA 20 - HN HIS 22 5.51 +/- 0.16 99.626% * 62.6587% (0.95 0.02 5.23) = 99.910% kept HA LEU 71 - HN HIS 22 14.15 +/- 0.39 0.357% * 14.7469% (0.22 0.02 0.02) = 0.084% HA LYS+ 102 - HN HIS 22 23.40 +/- 0.50 0.017% * 22.5944% (0.34 0.02 0.02) = 0.006% Distance limit 3.72 A violated in 20 structures by 1.79 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.84, residual support = 14.1: T HN THR 26 - HN THR 23 4.14 +/- 0.31 88.157% * 99.8319% (0.69 10.00 3.84 14.13) = 99.993% kept HN LEU 80 - HN THR 23 6.13 +/- 0.77 11.770% * 0.0496% (0.34 1.00 0.02 5.69) = 0.007% HN ALA 34 - HN THR 23 14.01 +/- 0.27 0.064% * 0.0362% (0.25 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 19.46 +/- 1.17 0.009% * 0.0823% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.10 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.38, residual support = 23.3: T HN HIS 22 - HN THR 23 2.47 +/- 0.18 99.322% * 99.9047% (0.99 10.00 3.38 23.32) = 99.999% kept HN ASP- 76 - HN THR 23 6.03 +/- 0.58 0.678% * 0.0953% (0.95 1.00 0.02 0.02) = 0.001% Distance limit 3.34 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 = 7.78, residual support = 38.7: T HN GLU- 25 - HN VAL 24 2.66 +/- 0.11 99.199% * 99.8571% (0.98 10.00 7.78 38.66) = 100.000% kept HN ASN 28 - HN VAL 24 5.98 +/- 0.22 0.791% * 0.0419% (0.41 1.00 0.02 14.16) = 0.000% HN ASP- 44 - HN VAL 24 12.32 +/- 0.42 0.010% * 0.1010% (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 302 (9.21, 8.78, 120.28 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 7.78, residual support = 38.7: T HN VAL 24 - HN GLU- 25 2.66 +/- 0.11 100.000% *100.0000% (1.00 10.00 7.78 38.66) = 100.000% kept Distance limit 3.21 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 = 28.7: T HN THR 26 - HN GLU- 25 2.91 +/- 0.08 99.998% * 99.9840% (0.97 10.00 5.31 28.68) = 100.000% kept HN LEU 71 - HN GLU- 25 18.00 +/- 0.73 0.002% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 304 (8.78, 8.12, 116.43 ppm): 3 chemical-shift based assignments, quality = 0.974, support = 5.28, residual support = 28.5: T HN GLU- 25 - HN THR 26 2.91 +/- 0.08 91.798% * 93.3801% (0.98 10.00 5.31 28.68) = 99.381% kept HN ASN 28 - HN THR 26 4.38 +/- 0.09 8.186% * 6.5255% (0.41 1.00 3.33 0.15) = 0.619% HN ASP- 44 - HN THR 26 12.36 +/- 0.31 0.016% * 0.0944% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 4.43, residual support = 22.1: HN TRP 27 - HN THR 26 2.69 +/- 0.04 99.986% * 98.4464% (0.99 4.43 22.15) = 100.000% kept HD1 TRP 87 - HN THR 26 13.91 +/- 0.55 0.005% * 0.2720% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 14.76 +/- 0.20 0.004% * 0.1118% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 17.43 +/- 0.20 0.001% * 0.2901% (0.65 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 16.89 +/- 0.54 0.002% * 0.1683% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 19.57 +/- 0.81 0.001% * 0.3427% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 20.59 +/- 0.52 0.000% * 0.3080% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 21.54 +/- 1.34 0.000% * 0.0607% (0.14 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.957, support = 3.83, residual support = 14.3: HN THR 23 - HN THR 26 4.14 +/- 0.31 94.277% * 69.6127% (0.97 3.84 14.13) = 98.417% kept HE3 TRP 27 - HN THR 26 7.25 +/- 0.15 3.626% * 29.0248% (0.49 3.17 22.15) = 1.578% kept HD2 HIS 22 - HN THR 26 8.03 +/- 1.01 2.003% * 0.1685% (0.45 0.02 0.02) = 0.005% QE PHE 95 - HN THR 26 18.26 +/- 0.72 0.014% * 0.3555% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 14.11 +/- 0.77 0.069% * 0.0509% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 21.74 +/- 0.87 0.005% * 0.3469% (0.92 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 21.46 +/- 0.90 0.005% * 0.2279% (0.61 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 25.04 +/- 0.77 0.002% * 0.2128% (0.57 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.04 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.824, support = 3.96, residual support = 42.7: HN THR 23 - HN TRP 27 3.99 +/- 0.18 73.960% * 30.2117% (0.69 3.16 2.07) = 56.031% kept HE3 TRP 27 - HN TRP 27 4.77 +/- 0.24 25.396% * 69.0410% (1.00 4.98 94.47) = 43.968% kept HN LYS+ 81 - HN TRP 27 10.34 +/- 0.71 0.259% * 0.0487% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 16.24 +/- 0.68 0.018% * 0.2018% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 11.64 +/- 0.86 0.140% * 0.0249% (0.09 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 15.01 +/- 1.65 0.040% * 0.0343% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 14.91 +/- 0.88 0.030% * 0.0343% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 11.63 +/- 0.79 0.132% * 0.0060% (0.02 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 23.31 +/- 0.76 0.002% * 0.2774% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 19.88 +/- 0.82 0.005% * 0.0858% (0.31 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 16.53 +/- 0.80 0.016% * 0.0236% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 23.96 +/- 0.87 0.002% * 0.0106% (0.04 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.04 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.43, residual support = 22.1: T HN THR 26 - HN TRP 27 2.69 +/- 0.04 99.994% * 99.8587% (0.97 10.00 4.43 22.15) = 100.000% kept T HN THR 26 - HN ALA 91 19.57 +/- 0.81 0.001% * 0.1234% (0.12 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN TRP 27 14.10 +/- 0.72 0.005% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 21.87 +/- 1.13 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 2.57 +/- 0.52 99.786% * 91.0962% (0.12 10.00 6.75 32.29) = 99.999% kept T HN GLN 90 - HN TRP 27 15.89 +/- 1.22 0.004% * 7.3725% (0.95 10.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 10.13 +/- 0.73 0.061% * 0.1735% (0.22 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN ALA 91 8.43 +/- 0.78 0.120% * 0.0507% (0.07 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 19.20 +/- 0.51 0.001% * 0.7794% (1.00 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 12.14 +/- 0.72 0.026% * 0.0214% (0.03 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 21.10 +/- 0.46 0.001% * 0.4100% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 19.18 +/- 1.10 0.001% * 0.0963% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 310 (8.80, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 5.21, residual support = 42.1: T HN ASN 28 - HN TRP 27 2.79 +/- 0.08 90.120% * 99.7328% (0.99 10.00 5.21 42.08) = 99.996% kept HN GLU- 25 - HN TRP 27 4.04 +/- 0.09 9.820% * 0.0378% (0.38 1.00 0.02 0.16) = 0.004% HN ASP- 44 - HN TRP 27 9.94 +/- 0.24 0.045% * 0.0414% (0.41 1.00 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 18.51 +/- 0.82 0.001% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 12.47 +/- 0.87 0.013% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 19.78 +/- 0.84 0.001% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 18.82 +/- 0.77 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 26.59 +/- 1.23 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 1.72, residual support = 94.5: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.905% * 96.0042% (0.76 1.72 94.47) = 99.999% kept HE21 GLN 30 - HE1 TRP 27 9.96 +/- 2.10 0.093% * 1.4478% (0.99 0.02 0.02) = 0.001% QD PHE 59 - HE1 TRP 27 16.77 +/- 0.47 0.002% * 1.1163% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 19.56 +/- 2.97 0.001% * 1.4318% (0.98 0.02 0.02) = 0.000% Distance limit 3.22 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 = 94.5: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.997% * 98.2228% (0.45 1.20 94.47) = 100.000% kept HZ PHE 72 - HE1 TRP 27 16.04 +/- 0.69 0.003% * 1.7772% (0.49 0.02 0.02) = 0.000% Distance limit 3.78 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 = 5.24, residual support = 30.6: HN GLU- 29 - HN ASN 28 2.53 +/- 0.06 93.522% * 66.2357% (0.98 5.31 31.47) = 96.629% kept HN GLN 30 - HN ASN 28 3.98 +/- 0.16 6.467% * 33.4179% (0.80 3.28 7.13) = 3.371% kept HN ASP- 86 - HN ASN 28 11.94 +/- 0.46 0.009% * 0.2208% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 17.77 +/- 2.15 0.001% * 0.0567% (0.22 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.74 +/- 0.36 0.001% * 0.0345% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 21.34 +/- 2.56 0.000% * 0.0345% (0.14 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 314 (7.74, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 5.21, residual support = 42.1: HN TRP 27 - HN ASN 28 2.79 +/- 0.08 99.945% * 98.6749% (0.99 5.21 42.08) = 100.000% kept HD1 TRP 87 - HN ASN 28 11.52 +/- 0.47 0.021% * 0.2320% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 11.91 +/- 0.13 0.017% * 0.0954% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 14.56 +/- 0.19 0.005% * 0.2474% (0.65 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 13.47 +/- 0.51 0.008% * 0.1435% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 18.51 +/- 0.82 0.001% * 0.2923% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 20.22 +/- 0.45 0.001% * 0.2627% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 17.45 +/- 1.33 0.002% * 0.0518% (0.14 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.417, support = 4.69, residual support = 41.5: HD1 TRP 27 - HN ASN 28 3.57 +/- 0.62 92.247% * 82.4025% (0.41 4.76 42.08) = 98.349% kept HE21 GLN 30 - HN ASN 28 7.93 +/- 2.03 7.746% * 16.4736% (0.76 0.51 7.13) = 1.651% kept HH2 TRP 49 - HN ASN 28 22.63 +/- 2.19 0.002% * 0.7776% (0.92 0.02 0.02) = 0.000% QD PHE 59 - HN ASN 28 19.49 +/- 0.58 0.005% * 0.3463% (0.41 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.05 A, kept. Peak 316 (6.96, 8.80, 115.33 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.37, residual support = 99.4: HD22 ASN 28 - HN ASN 28 2.27 +/- 0.48 99.998% * 99.9294% (0.92 5.37 99.40) = 100.000% kept QE PHE 72 - HN ASN 28 15.22 +/- 0.46 0.002% * 0.0706% (0.18 0.02 0.02) = 0.000% Distance limit 4.60 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 = 2.31, residual support = 99.4: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.6057% (0.98 2.31 99.40) = 100.000% kept QE PHE 72 - HD21 ASN 28 15.66 +/- 0.82 0.000% * 0.3943% (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 = 1.49, residual support = 4.61: HA GLU- 25 - HD21 ASN 28 4.55 +/- 0.11 98.672% * 97.0730% (1.00 1.49 4.61) = 99.989% kept HA SER 82 - HD21 ASN 28 9.97 +/- 1.38 1.186% * 0.7404% (0.57 0.02 0.02) = 0.009% HA ILE 19 - HD21 ASN 28 13.94 +/- 0.71 0.133% * 1.2370% (0.95 0.02 0.02) = 0.002% HA CYS 53 - HD21 ASN 28 21.61 +/- 1.14 0.009% * 0.9496% (0.73 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 1 structures by 0.40 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.829, support = 5.33, residual support = 96.1: O HA ASN 28 - HN ASN 28 2.80 +/- 0.02 94.547% * 61.4806% (0.84 5.37 99.40) = 96.627% kept HA THR 26 - HN ASN 28 4.51 +/- 0.08 5.434% * 37.3380% (0.65 4.21 0.15) = 3.373% kept HA ALA 34 - HN ASN 28 12.20 +/- 0.14 0.014% * 0.2647% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 15.79 +/- 2.38 0.004% * 0.2737% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 23.92 +/- 0.58 0.000% * 0.2379% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 27.32 +/- 0.70 0.000% * 0.2595% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 23.65 +/- 1.05 0.000% * 0.0847% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 28.66 +/- 1.60 0.000% * 0.0611% (0.22 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.924, support = 4.73, residual support = 90.7: O HA TRP 27 - HN TRP 27 2.77 +/- 0.03 57.313% * 92.7771% (0.97 4.81 94.47) = 95.284% kept O HA ALA 91 - HN ALA 91 2.91 +/- 0.03 42.671% * 6.1677% (0.10 3.12 14.20) = 4.716% kept HA ALA 91 - HN TRP 27 18.78 +/- 1.49 0.001% * 0.3199% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 13.39 +/- 1.27 0.005% * 0.0339% (0.08 0.02 0.02) = 0.000% HA VAL 107 - HN ALA 91 13.31 +/- 0.97 0.005% * 0.0319% (0.08 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.68 +/- 0.36 0.000% * 0.2585% (0.65 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.18 +/- 0.93 0.001% * 0.0476% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.60 +/- 0.89 0.000% * 0.2745% (0.69 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 14.72 +/- 0.59 0.003% * 0.0098% (0.02 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 26.30 +/- 0.36 0.000% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 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 = 4.43, residual support = 22.1: HB THR 26 - HN TRP 27 3.36 +/- 0.09 99.889% * 98.9992% (0.99 4.43 22.15) = 100.000% kept HA SER 82 - HN TRP 27 11.92 +/- 0.73 0.053% * 0.0790% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 21.88 +/- 0.55 0.001% * 0.4352% (0.97 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 12.03 +/- 0.64 0.051% * 0.0098% (0.02 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 19.67 +/- 0.83 0.003% * 0.0552% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 28.88 +/- 0.67 0.000% * 0.3275% (0.73 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 22.88 +/- 0.66 0.001% * 0.0538% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 22.83 +/- 0.99 0.001% * 0.0405% (0.09 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.12 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 24.64 +/- 0.38 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.17 A violated in 20 structures by 20.46 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.197, support = 4.28, residual support = 35.0: O HB THR 26 - HN THR 26 1.96 +/- 0.03 97.566% * 17.5532% (0.15 4.16 35.72) = 89.637% kept O HA GLU- 25 - HN THR 26 3.64 +/- 0.00 2.431% * 81.4622% (0.57 5.27 28.68) = 10.363% kept HA SER 82 - HN THR 26 12.95 +/- 0.67 0.001% * 0.5452% (1.00 0.02 0.02) = 0.000% HA ILE 19 - HN THR 26 11.60 +/- 0.50 0.002% * 0.1864% (0.34 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 23.65 +/- 0.58 0.000% * 0.1687% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 22.31 +/- 1.33 0.000% * 0.0843% (0.15 0.02 0.02) = 0.000% Distance limit 2.90 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 = 0.612, support = 3.05, residual support = 6.37: HB THR 23 - HN GLU- 25 2.80 +/- 0.22 90.613% * 29.5968% (0.53 2.91 6.37) = 81.038% kept HA THR 23 - HN GLU- 25 4.16 +/- 0.15 9.006% * 69.6640% (0.98 3.67 6.37) = 18.959% kept HA LEU 80 - HN GLU- 25 7.21 +/- 0.54 0.374% * 0.2657% (0.69 0.02 0.02) = 0.003% HA ASP- 78 - HN GLU- 25 14.12 +/- 0.42 0.006% * 0.3660% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 25.17 +/- 0.50 0.000% * 0.1076% (0.28 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 325 (4.19, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.98, residual support = 127.3: O HA GLU- 25 - HN GLU- 25 2.72 +/- 0.03 99.965% * 99.2660% (0.87 5.98 127.33) = 100.000% kept HA SER 82 - HN GLU- 25 10.72 +/- 0.68 0.029% * 0.3430% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 14.14 +/- 0.44 0.005% * 0.2474% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 23.02 +/- 1.22 0.000% * 0.1436% (0.38 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.682, support = 5.0, residual support = 25.1: O HA THR 23 - HN VAL 24 2.31 +/- 0.14 76.681% * 74.5864% (0.73 4.96 25.14) = 91.278% kept HB THR 23 - HN VAL 24 3.01 +/- 0.39 22.029% * 24.8007% (0.22 5.38 25.14) = 8.719% kept HA LEU 80 - HN VAL 24 4.72 +/- 0.57 1.281% * 0.1411% (0.34 0.02 9.04) = 0.003% HA ASP- 78 - HN VAL 24 11.53 +/- 0.47 0.005% * 0.3993% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 11.74 +/- 0.42 0.004% * 0.0725% (0.18 0.02 0.02) = 0.000% Distance limit 2.96 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 = 0.73, support = 3.38, residual support = 19.3: O HA THR 23 - HN THR 23 2.89 +/- 0.03 81.619% * 31.7608% (0.61 3.10 19.35) = 68.494% kept O HB THR 23 - HN THR 23 3.73 +/- 0.09 17.661% * 67.5028% (1.00 4.00 19.35) = 31.500% kept HA LEU 80 - HN THR 23 6.58 +/- 0.61 0.701% * 0.3199% (0.95 0.02 5.69) = 0.006% HA ASP- 78 - HN THR 23 11.64 +/- 0.44 0.020% * 0.1044% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 23.40 +/- 0.39 0.000% * 0.3122% (0.92 0.02 0.02) = 0.000% Distance limit 3.58 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 7.16 +/- 0.14 98.560% * 46.5057% (0.73 0.02 0.02) = 98.347% kept HA LEU 71 - HN THR 23 14.52 +/- 0.41 1.440% * 53.4943% (0.84 0.02 0.02) = 1.653% kept Distance limit 3.75 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 = 2.25, residual support = 14.1: HB THR 26 - HN THR 23 3.49 +/- 0.21 99.928% * 98.3538% (0.99 2.25 14.13) = 100.000% kept HA SER 82 - HN THR 23 11.97 +/- 0.64 0.070% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 21.51 +/- 0.29 0.002% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 29.21 +/- 0.53 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.08 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.31, residual support = 99.4: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.959% * 98.0964% (0.98 2.31 99.40) = 100.000% kept HZ2 TRP 87 - HD22 ASN 28 6.55 +/- 0.64 0.040% * 0.8585% (0.99 0.02 0.02) = 0.000% QE PHE 60 - HD22 ASN 28 13.39 +/- 0.38 0.000% * 0.4216% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 20.85 +/- 0.42 0.000% * 0.3561% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 22.99 +/- 0.58 0.000% * 0.2673% (0.31 0.02 0.02) = 0.000% Distance limit 2.40 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 = 5.31, residual support = 31.5: T HN ASN 28 - HN GLU- 29 2.53 +/- 0.06 99.183% * 99.7796% (0.76 10.00 5.31 31.47) = 99.999% kept HN GLU- 25 - HN GLU- 29 5.64 +/- 0.11 0.809% * 0.0948% (0.73 1.00 0.02 0.25) = 0.001% HN ASP- 44 - HN GLU- 29 12.26 +/- 0.27 0.008% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 19.38 +/- 0.90 0.001% * 0.0258% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 51.9: T HN LEU 31 - HN GLN 30 2.51 +/- 0.07 99.992% * 98.4622% (0.73 10.00 7.03 51.90) = 100.000% kept T HN PHE 55 - HN GLN 30 25.12 +/- 0.52 0.000% * 1.3086% (0.97 10.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 30 17.84 +/- 0.35 0.001% * 0.0713% (0.53 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 20.13 +/- 0.45 0.000% * 0.0877% (0.65 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LYS+ 99 13.32 +/- 0.43 0.005% * 0.0065% (0.05 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 24.35 +/- 0.68 0.000% * 0.0419% (0.31 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 17.65 +/- 0.42 0.001% * 0.0047% (0.03 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 19.18 +/- 0.39 0.001% * 0.0058% (0.04 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 24.93 +/- 0.33 0.000% * 0.0086% (0.06 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 25.56 +/- 0.42 0.000% * 0.0027% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 43.7: T HN LEU 31 - HN GLN 32 2.73 +/- 0.10 99.928% * 99.0995% (0.98 10.00 5.86 43.74) = 100.000% kept HN LYS+ 38 - HN GLN 32 9.16 +/- 0.14 0.071% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 27.34 +/- 0.67 0.000% * 0.6945% (0.69 10.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 21.65 +/- 0.59 0.000% * 0.0956% (0.95 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 18.55 +/- 0.34 0.001% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 26.82 +/- 0.80 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 335 (6.81, 7.57, 112.27 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 1.0, residual support = 42.8: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 42.77) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 23.11 +/- 2.22 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 27.78 +/- 2.94 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 25.37 +/- 1.35 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 34.26 +/- 1.35 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 336 (7.58, 6.80, 112.28 ppm): 15 chemical-shift based assignments, quality = 0.835, support = 1.0, residual support = 42.8: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.983% * 97.8537% (0.83 10.00 1.00 42.77) = 100.000% kept HN ALA 84 - HE22 GLN 90 9.39 +/- 2.48 0.016% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 19.64 +/- 1.20 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 13.05 +/- 0.98 0.001% * 0.0170% (0.07 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 18.22 +/- 1.86 0.000% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 27.78 +/- 2.94 0.000% * 0.7458% (0.32 10.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 23.11 +/- 2.22 0.000% * 0.2347% (0.10 10.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 19.80 +/- 1.17 0.000% * 0.0648% (0.28 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 18.36 +/- 1.49 0.000% * 0.0204% (0.09 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 26.03 +/- 0.81 0.000% * 0.1421% (0.61 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 31.75 +/- 0.89 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 25.62 +/- 0.74 0.000% * 0.0542% (0.23 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 31.03 +/- 0.69 0.000% * 0.1701% (0.73 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 23.58 +/- 1.18 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 24.37 +/- 1.63 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.75, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.3, residual support = 46.0: HN GLU- 36 - HN ASN 35 2.32 +/- 0.02 98.859% * 98.6559% (0.90 5.30 45.99) = 99.995% kept HN THR 39 - HN ASN 35 4.89 +/- 0.15 1.128% * 0.4007% (0.97 0.02 0.02) = 0.005% HN LYS+ 102 - HN ASN 35 11.80 +/- 1.38 0.007% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 12.17 +/- 0.18 0.005% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 17.13 +/- 0.42 0.001% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 24.61 +/- 0.98 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 339 (6.53, 7.37, 110.13 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 2.0, residual support = 54.2: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.00 2.00 54.23) = 100.000% kept Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 340 (4.38, 8.36, 120.50 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.26, residual support = 54.2: O HA ASN 35 - HN ASN 35 2.85 +/- 0.00 99.678% * 97.7082% (0.98 4.26 54.23) = 99.999% kept HA LEU 40 - HN ASN 35 7.99 +/- 0.24 0.207% * 0.2278% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASN 35 9.08 +/- 0.51 0.102% * 0.4197% (0.90 0.02 0.02) = 0.000% HA GLU- 15 - HN ASN 35 14.19 +/- 1.36 0.008% * 0.1444% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 16.98 +/- 2.89 0.004% * 0.1444% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 21.57 +/- 1.70 0.001% * 0.4669% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 24.87 +/- 0.59 0.000% * 0.4638% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 24.31 +/- 0.47 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 29.88 +/- 0.73 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.40 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 = 2.55, residual support = 162.6: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.981% * 97.6826% (0.90 2.55 162.60) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 8.08 +/- 1.59 0.019% * 0.8480% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 15.40 +/- 0.83 0.000% * 0.8480% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 22.64 +/- 2.00 0.000% * 0.6213% (0.73 0.02 0.02) = 0.000% Distance limit 2.83 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 = 2.55, residual support = 162.6: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.8775% (0.92 10.00 2.55 162.60) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 15.37 +/- 2.06 0.000% * 0.0656% (0.61 1.00 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 21.53 +/- 1.36 0.000% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.262, support = 0.0198, residual support = 0.0198: HA VAL 42 - HN GLN 30 11.91 +/- 0.20 7.784% * 6.4793% (0.25 0.02 0.02) = 46.549% kept HA VAL 42 - HN LYS+ 99 7.94 +/- 0.23 88.021% * 0.4257% (0.02 0.02 0.02) = 34.584% kept HA GLN 90 - HN GLN 30 19.76 +/- 0.57 0.385% * 25.0767% (0.97 0.02 0.02) = 8.905% kept HA ALA 110 - HN GLN 30 23.17 +/- 0.31 0.144% * 25.9267% (1.00 0.02 0.02) = 3.441% kept HA VAL 107 - HN GLN 30 22.10 +/- 0.29 0.191% * 8.8635% (0.34 0.02 0.02) = 1.560% kept HA PHE 55 - HN GLN 30 26.03 +/- 0.65 0.073% * 21.7040% (0.84 0.02 0.02) = 1.458% kept HA VAL 107 - HN LYS+ 99 14.51 +/- 0.09 2.375% * 0.5823% (0.02 0.02 0.02) = 1.276% kept HA ALA 91 - HN GLN 30 21.88 +/- 1.34 0.223% * 5.7850% (0.22 0.02 0.02) = 1.193% kept HA ALA 110 - HN LYS+ 99 19.77 +/- 0.30 0.371% * 1.7034% (0.07 0.02 0.02) = 0.583% HA GLN 90 - HN LYS+ 99 22.26 +/- 0.35 0.184% * 1.6475% (0.06 0.02 0.02) = 0.280% HA PHE 55 - HN LYS+ 99 25.31 +/- 0.37 0.085% * 1.4259% (0.05 0.02 0.02) = 0.112% HA ALA 91 - HN LYS+ 99 22.68 +/- 0.34 0.164% * 0.3801% (0.01 0.02 0.02) = 0.058% Distance limit 4.07 A violated in 20 structures by 3.71 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.805, support = 4.96, residual support = 40.6: HN ALA 34 - HN LYS+ 33 2.56 +/- 0.10 60.796% * 80.5142% (0.90 4.93 44.84) = 86.930% kept HN GLN 32 - HN LYS+ 33 2.75 +/- 0.06 39.203% * 18.7726% (0.20 5.20 12.43) = 13.070% kept HN LEU 80 - HN LYS+ 33 17.44 +/- 0.38 0.001% * 0.3518% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 26.77 +/- 1.32 0.000% * 0.3613% (0.99 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 347 (7.36, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 54.2: O HD21 ASN 35 - HD22 ASN 35 1.73 +/- 0.00 100.000% * 95.5852% (0.73 2.00 54.23) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 20.08 +/- 1.31 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 17.49 +/- 1.18 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 20.34 +/- 1.13 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 19.61 +/- 1.30 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 30.34 +/- 1.55 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 348 (8.36, 7.76, 119.36 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.3, residual support = 46.0: T HN ASN 35 - HN GLU- 36 2.32 +/- 0.02 99.996% * 99.7986% (0.99 10.00 5.30 45.99) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 12.66 +/- 0.44 0.004% * 0.1363% (0.14 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 19.60 +/- 3.16 0.000% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.363, support = 3.64, residual support = 14.5: HN GLU- 36 - HN SER 37 2.39 +/- 0.04 82.128% * 34.3690% (0.25 3.97 18.87) = 71.440% kept HN THR 39 - HN SER 37 3.09 +/- 0.08 17.866% * 63.1606% (0.65 2.81 3.60) = 28.560% kept HN TRP 27 - HN SER 37 15.09 +/- 0.20 0.001% * 0.6879% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HN SER 37 13.22 +/- 1.35 0.004% * 0.0939% (0.14 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 20.43 +/- 0.44 0.000% * 0.4210% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 19.33 +/- 0.49 0.000% * 0.2605% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 21.76 +/- 0.50 0.000% * 0.4767% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 27.61 +/- 1.01 0.000% * 0.5304% (0.76 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 350 (7.74, 7.88, 117.58 ppm): 8 chemical-shift based assignments, quality = 0.934, support = 5.39, residual support = 22.6: HN THR 39 - HN LYS+ 38 2.75 +/- 0.03 85.095% * 83.8706% (0.95 5.51 23.35) = 96.931% kept HN GLU- 36 - HN LYS+ 38 3.68 +/- 0.06 14.884% * 15.1804% (0.57 1.67 0.63) = 3.069% kept HN LYS+ 102 - HN LYS+ 38 11.72 +/- 1.30 0.018% * 0.1207% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 16.45 +/- 0.15 0.002% * 0.2458% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 20.65 +/- 0.53 0.000% * 0.2969% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 19.02 +/- 0.55 0.001% * 0.0435% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 22.37 +/- 0.46 0.000% * 0.1097% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 27.89 +/- 0.99 0.000% * 0.1322% (0.41 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 351 (4.40, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 4.59, residual support = 43.5: O HA ASN 35 - HN GLU- 36 3.58 +/- 0.01 87.736% * 54.9656% (0.38 4.70 45.99) = 90.795% kept HA SER 37 - HN GLU- 36 5.00 +/- 0.04 11.810% * 41.3793% (0.38 3.54 18.87) = 9.201% kept HA LEU 40 - HN GLU- 36 9.41 +/- 0.20 0.266% * 0.6230% (1.00 0.02 0.02) = 0.003% HA LYS+ 99 - HN GLU- 36 10.56 +/- 0.47 0.138% * 0.1553% (0.25 0.02 0.02) = 0.000% HA GLU- 15 - HN GLU- 36 14.54 +/- 1.43 0.023% * 0.5893% (0.95 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 16.67 +/- 3.06 0.017% * 0.5893% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 18.35 +/- 0.76 0.005% * 0.2338% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 22.56 +/- 1.70 0.002% * 0.3278% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 25.82 +/- 0.51 0.001% * 0.6012% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 24.32 +/- 0.38 0.001% * 0.2793% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 26.74 +/- 0.57 0.001% * 0.2561% (0.41 0.02 0.02) = 0.000% Distance limit 4.03 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 = 83.0: O HA GLU- 36 - HN GLU- 36 2.84 +/- 0.01 99.999% * 99.2339% (0.69 5.47 82.99) = 100.000% kept HA LYS+ 66 - HN GLU- 36 20.72 +/- 0.85 0.001% * 0.3627% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 23.93 +/- 0.53 0.000% * 0.2989% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 22.83 +/- 1.97 0.000% * 0.1045% (0.20 0.02 0.02) = 0.000% Distance limit 3.24 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 = 25.3: O HA SER 37 - HN SER 37 2.92 +/- 0.00 99.786% * 97.2852% (0.97 3.77 25.26) = 99.999% kept HA LEU 40 - HN SER 37 8.37 +/- 0.11 0.180% * 0.2817% (0.53 0.02 0.02) = 0.001% HA GLU- 15 - HN SER 37 13.62 +/- 1.49 0.012% * 0.3888% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 13.04 +/- 0.21 0.013% * 0.2401% (0.45 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 16.04 +/- 2.99 0.007% * 0.3888% (0.73 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 17.42 +/- 0.91 0.002% * 0.5168% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.70 +/- 0.31 0.000% * 0.5307% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 24.98 +/- 0.58 0.000% * 0.3678% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.08, 7.91, 112.05 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.29, residual support = 18.9: O HA GLU- 36 - HN SER 37 3.50 +/- 0.01 99.995% * 98.3669% (0.34 4.29 18.87) = 100.000% kept HA LYS+ 66 - HN SER 37 19.03 +/- 0.87 0.004% * 1.2978% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 25.33 +/- 0.51 0.001% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.07 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.26, residual support = 8.52: O HA SER 37 - HN LYS+ 38 3.23 +/- 0.05 99.344% * 96.3748% (0.73 4.26 8.52) = 99.997% kept HA LEU 40 - HN LYS+ 38 7.55 +/- 0.07 0.610% * 0.5209% (0.84 0.02 0.02) = 0.003% HA GLU- 15 - HN LYS+ 38 15.13 +/- 1.48 0.011% * 0.6018% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 17.89 +/- 2.90 0.006% * 0.6018% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 13.02 +/- 0.12 0.023% * 0.1234% (0.20 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 18.50 +/- 0.94 0.003% * 0.4528% (0.73 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 20.27 +/- 1.68 0.002% * 0.1388% (0.22 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 25.55 +/- 0.52 0.000% * 0.5899% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 25.36 +/- 0.24 0.000% * 0.4994% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 26.52 +/- 0.50 0.000% * 0.0962% (0.15 0.02 0.02) = 0.000% Distance limit 3.68 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 3.88 +/- 0.06 99.985% * 93.5619% (0.97 0.63 0.63) = 100.000% kept HA ALA 124 - HN LYS+ 38 20.04 +/- 1.95 0.006% * 1.4923% (0.49 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 38 19.30 +/- 0.77 0.007% * 1.0458% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 26.06 +/- 0.66 0.001% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 29.82 +/- 0.91 0.000% * 1.1506% (0.38 0.02 0.02) = 0.000% Distance limit 4.23 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 = 3.68, residual support = 35.9: O HA THR 39 - HN THR 39 2.85 +/- 0.01 99.986% * 97.0040% (1.00 3.68 35.91) = 100.000% kept HA ILE 103 - HN THR 39 13.19 +/- 0.31 0.010% * 0.3825% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 16.97 +/- 0.19 0.002% * 0.2771% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 21.40 +/- 2.74 0.001% * 0.2564% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 22.38 +/- 0.49 0.000% * 0.4026% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 25.72 +/- 0.58 0.000% * 0.5221% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 25.28 +/- 0.54 0.000% * 0.3195% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 25.55 +/- 0.55 0.000% * 0.3195% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 32.40 +/- 0.71 0.000% * 0.5163% (0.98 0.02 0.02) = 0.000% Distance limit 3.54 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 = 4.02, residual support = 23.4: O HA THR 39 - HN LEU 40 2.30 +/- 0.02 99.988% * 97.2486% (1.00 4.02 23.40) = 100.000% kept HA ILE 103 - HN LEU 40 10.81 +/- 0.30 0.009% * 0.3513% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.42 +/- 0.29 0.002% * 0.2545% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 19.15 +/- 0.55 0.000% * 0.3697% (0.76 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 22.54 +/- 2.07 0.000% * 0.2355% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 25.42 +/- 0.55 0.000% * 0.4795% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.07 +/- 0.54 0.000% * 0.2934% (0.61 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 24.52 +/- 0.51 0.000% * 0.2934% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.44 +/- 0.70 0.000% * 0.4742% (0.98 0.02 0.02) = 0.000% Distance limit 2.89 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 = 5.17, residual support = 101.5: O HA LEU 40 - HN LEU 40 2.78 +/- 0.01 97.751% * 97.8729% (1.00 5.17 101.48) = 99.998% kept HA LYS+ 99 - HN LEU 40 5.53 +/- 0.50 1.891% * 0.0944% (0.25 0.02 14.60) = 0.002% HA ASN 35 - HN LEU 40 7.94 +/- 0.24 0.186% * 0.1421% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN LEU 40 8.37 +/- 0.04 0.133% * 0.1421% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 12.31 +/- 1.20 0.016% * 0.3582% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 13.41 +/- 1.58 0.011% * 0.1992% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 13.65 +/- 0.92 0.008% * 0.1421% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 17.14 +/- 2.05 0.002% * 0.3582% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 19.27 +/- 0.58 0.001% * 0.3654% (0.97 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 20.31 +/- 0.69 0.001% * 0.1557% (0.41 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 21.14 +/- 0.37 0.001% * 0.1698% (0.45 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 360 (4.85, 9.02, 128.16 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.52, residual support = 72.0: O HA VAL 41 - HN VAL 41 2.93 +/- 0.01 99.992% * 97.4903% (0.22 4.52 71.95) = 100.000% kept HA PHE 45 - HN VAL 41 14.84 +/- 0.24 0.006% * 1.4824% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 18.94 +/- 0.28 0.001% * 0.2993% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 23.32 +/- 0.60 0.000% * 0.7280% (0.38 0.02 0.02) = 0.000% Distance limit 4.52 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 = 0.991, support = 4.97, residual support = 20.2: O HA LEU 40 - HN VAL 41 2.26 +/- 0.03 91.958% * 88.7752% (1.00 5.01 20.34) = 99.099% kept HA LYS+ 99 - HN VAL 41 3.45 +/- 0.27 7.959% * 9.3238% (0.25 2.11 0.02) = 0.901% HA ASN 35 - HN VAL 41 7.50 +/- 0.39 0.072% * 0.1329% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 11.00 +/- 0.14 0.007% * 0.1329% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 14.32 +/- 1.07 0.002% * 0.3350% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 15.22 +/- 1.33 0.001% * 0.1863% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 14.88 +/- 0.72 0.001% * 0.1329% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 19.32 +/- 2.03 0.000% * 0.3350% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 19.13 +/- 0.34 0.000% * 0.3417% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 18.35 +/- 0.27 0.000% * 0.1588% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 18.87 +/- 0.43 0.000% * 0.1456% (0.41 0.02 0.02) = 0.000% Distance limit 2.98 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 = 5.35, residual support = 30.5: T HN LEU 98 - HN VAL 41 3.12 +/- 0.16 100.000% *100.0000% (0.97 10.00 5.35 30.54) = 100.000% kept Distance limit 3.96 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 = 1.5, residual support = 6.02: HA PHE 72 - HN VAL 42 3.63 +/- 0.42 100.000% *100.0000% (0.22 1.50 6.02) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.04 A, kept. Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.98, residual support = 20.5: O HA VAL 41 - HN VAL 42 2.20 +/- 0.03 99.994% * 97.7175% (0.22 4.98 20.51) = 100.000% kept HA PHE 45 - HN VAL 42 11.30 +/- 0.21 0.006% * 1.3482% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 15.66 +/- 0.41 0.001% * 0.2722% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 19.95 +/- 0.54 0.000% * 0.6621% (0.38 0.02 0.02) = 0.000% Distance limit 3.11 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 = 5.4, residual support = 84.0: O HA VAL 42 - HN VAL 42 2.94 +/- 0.00 99.944% * 98.7399% (0.87 5.40 83.96) = 100.000% kept HA GLN 17 - HN VAL 42 11.54 +/- 0.59 0.029% * 0.1302% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.66 +/- 0.28 0.016% * 0.1302% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 16.49 +/- 0.29 0.003% * 0.2388% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.81 +/- 0.28 0.006% * 0.1052% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 18.77 +/- 0.55 0.001% * 0.2898% (0.69 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 20.20 +/- 0.52 0.001% * 0.3659% (0.87 0.02 0.02) = 0.000% Distance limit 3.74 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 = 5.07, residual support = 39.9: O HA VAL 42 - HN VAL 43 2.22 +/- 0.03 99.989% * 98.8363% (1.00 5.07 39.86) = 100.000% kept HA THR 46 - HN VAL 43 11.66 +/- 0.21 0.005% * 0.2213% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.22 +/- 0.53 0.002% * 0.2529% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 13.08 +/- 0.36 0.002% * 0.0975% (0.25 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.66 +/- 0.28 0.001% * 0.2529% (0.65 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 15.13 +/- 0.53 0.001% * 0.1334% (0.34 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 17.86 +/- 0.69 0.000% * 0.2057% (0.53 0.02 0.02) = 0.000% Distance limit 2.93 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 = 2.78, residual support = 6.15: HA LYS+ 74 - HN ASP- 44 3.37 +/- 0.31 99.504% * 96.0508% (0.28 2.78 6.15) = 99.997% kept HA VAL 41 - HN ASP- 44 8.54 +/- 0.23 0.434% * 0.4911% (0.20 0.02 0.02) = 0.002% HA MET 92 - HN ASP- 44 12.22 +/- 0.25 0.048% * 2.1525% (0.87 0.02 0.02) = 0.001% HA HIS 122 - HN ASP- 44 15.70 +/- 1.09 0.014% * 1.3056% (0.53 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.07 A, kept. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.7, residual support = 15.2: O HA VAL 43 - HN ASP- 44 2.22 +/- 0.03 99.968% * 99.0262% (0.87 3.70 15.24) = 100.000% kept HA LEU 71 - HN ASP- 44 9.57 +/- 0.52 0.016% * 0.3000% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 9.94 +/- 0.81 0.014% * 0.3000% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 15.46 +/- 0.53 0.001% * 0.3738% (0.61 0.02 0.02) = 0.000% Distance limit 3.17 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 99.924% * 94.5269% (0.49 3.78 34.98) = 100.000% kept HB THR 77 - HN ASP- 44 11.23 +/- 0.61 0.033% * 0.4228% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 13.80 +/- 0.33 0.009% * 1.0261% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 12.31 +/- 0.39 0.018% * 0.3174% (0.31 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 15.19 +/- 0.34 0.005% * 0.7064% (0.69 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 17.13 +/- 1.56 0.003% * 1.0080% (0.98 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 14.43 +/- 0.42 0.007% * 0.4228% (0.41 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 22.21 +/- 1.80 0.001% * 1.0284% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 24.21 +/- 2.96 0.000% * 0.5411% (0.53 0.02 0.02) = 0.000% Distance limit 3.77 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 = 27.0: T HN THR 94 - HN PHE 45 2.78 +/- 0.13 99.965% * 99.8815% (0.84 10.00 3.30 27.01) = 100.000% kept HN GLU- 79 - HN PHE 45 10.57 +/- 0.30 0.035% * 0.1185% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 372 (6.84, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.93, residual support = 77.1: QD PHE 45 - HN PHE 45 2.24 +/- 0.31 99.997% * 98.3401% (0.53 4.93 77.06) = 100.000% kept HD2 HIS 122 - HN PHE 45 13.60 +/- 0.51 0.002% * 0.7318% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 18.85 +/- 1.27 0.000% * 0.7173% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 17.96 +/- 1.33 0.001% * 0.2108% (0.28 0.02 0.02) = 0.000% Distance limit 3.58 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 4.37 +/- 0.28 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.13 A, kept. Peak 374 (4.86, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.0, residual support = 77.1: O HA PHE 45 - HN PHE 45 2.93 +/- 0.01 99.955% * 99.5684% (0.99 4.00 77.06) = 100.000% kept HA VAL 41 - HN PHE 45 12.23 +/- 0.14 0.019% * 0.2643% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 11.88 +/- 0.36 0.023% * 0.0680% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 16.87 +/- 0.81 0.003% * 0.0994% (0.20 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.29, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 13.4: O HA ASP- 44 - HN PHE 45 2.29 +/- 0.02 99.917% * 96.6710% (1.00 4.04 13.44) = 100.000% kept HB THR 77 - HN PHE 45 8.50 +/- 0.53 0.041% * 0.4744% (0.99 0.02 8.70) = 0.000% HA ALA 57 - HN PHE 45 9.10 +/- 0.74 0.028% * 0.0838% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 12.86 +/- 0.43 0.003% * 0.4744% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 13.47 +/- 0.44 0.002% * 0.4528% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 13.03 +/- 0.36 0.003% * 0.2903% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.52 +/- 0.34 0.002% * 0.2146% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 14.17 +/- 0.72 0.002% * 0.1968% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.50 +/- 0.26 0.000% * 0.2518% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 20.59 +/- 1.61 0.000% * 0.1796% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 27.68 +/- 3.10 0.000% * 0.4776% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 25.77 +/- 1.82 0.000% * 0.2330% (0.49 0.02 0.02) = 0.000% Distance limit 2.91 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 = 4.41, residual support = 12.5: QD PHE 45 - HN THR 46 4.45 +/- 0.11 99.758% * 94.4379% (0.22 4.41 12.48) = 99.998% kept HE22 GLN 90 - HN THR 46 13.15 +/- 1.03 0.173% * 0.2965% (0.15 0.02 0.02) = 0.001% HD2 HIS 122 - HN THR 46 17.55 +/- 0.60 0.028% * 1.8178% (0.95 0.02 0.02) = 0.001% HE22 GLN 17 - HN THR 46 17.92 +/- 1.49 0.028% * 1.1655% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 21.85 +/- 1.39 0.008% * 1.8545% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 22.70 +/- 0.77 0.006% * 0.4278% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.15 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 2.60 +/- 0.29 99.999% * 98.8092% (0.53 2.74 3.96) = 100.000% kept HA LEU 67 - HN THR 46 19.92 +/- 1.23 0.001% * 1.1908% (0.87 0.02 0.02) = 0.000% Distance limit 3.85 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 2.27 +/- 0.05 99.938% * 99.5063% (0.76 3.97 12.48) = 100.000% kept HA ASP- 78 - HN THR 46 7.99 +/- 0.33 0.054% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 11.26 +/- 0.59 0.007% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 15.22 +/- 0.25 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.08 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 2.93 +/- 0.02 99.668% * 96.4272% (0.57 3.25 34.52) = 99.999% kept HA GLN 90 - HN THR 46 8.05 +/- 0.75 0.269% * 0.3576% (0.34 0.02 0.02) = 0.001% HA VAL 42 - HN THR 46 12.42 +/- 0.21 0.017% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 11.23 +/- 0.35 0.032% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 14.22 +/- 0.57 0.008% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.60 +/- 0.72 0.005% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 25.16 +/- 0.25 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 381 (9.28, 8.46, 117.19 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.62, residual support = 12.0: HN THR 77 - HN THR 46 2.81 +/- 0.33 100.000% *100.0000% (1.00 3.62 12.02) = 100.000% kept Distance limit 4.47 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 = 0.883, support = 2.24, residual support = 10.4: O HA ALA 47 - HN ALA 47 2.93 +/- 0.01 74.327% * 78.1848% (0.90 2.36 10.67) = 92.055% kept HA CYS 50 - HN ALA 47 4.29 +/- 1.36 24.964% * 20.0788% (0.73 0.75 7.26) = 7.940% kept HA TRP 49 - HN ALA 47 6.47 +/- 0.20 0.652% * 0.3879% (0.53 0.02 14.88) = 0.004% HA VAL 108 - HN ALA 47 10.83 +/- 0.59 0.033% * 0.5904% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN ALA 47 12.19 +/- 0.87 0.017% * 0.5065% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 14.04 +/- 0.55 0.006% * 0.2515% (0.34 0.02 0.02) = 0.000% Distance limit 3.70 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 2.41 +/- 0.12 99.900% * 96.2222% (0.57 3.07 12.67) = 100.000% kept HA GLN 90 - HN ALA 47 8.38 +/- 0.98 0.070% * 0.3781% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 10.01 +/- 0.52 0.020% * 0.2764% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 11.86 +/- 0.62 0.008% * 0.5832% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.87 +/- 0.20 0.001% * 1.1060% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.54 +/- 1.06 0.001% * 0.7171% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 29.17 +/- 0.30 0.000% * 0.7171% (0.65 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 386 (6.62, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.41, residual support = 14.6: T HN TRP 49 - HN SER 48 2.74 +/- 0.10 95.032% * 99.8547% (0.84 10.00 4.41 14.58) = 99.996% kept HN CYS 50 - HN SER 48 5.01 +/- 0.90 4.959% * 0.0725% (0.61 1.00 0.02 0.02) = 0.004% HN VAL 83 - HN SER 48 13.48 +/- 0.96 0.008% * 0.0237% (0.20 1.00 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 18.61 +/- 1.66 0.001% * 0.0491% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 387 (4.57, 9.44, 119.76 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 2.07, residual support = 6.14: O HA ALA 47 - HN SER 48 2.35 +/- 0.04 98.967% * 96.7930% (0.90 2.07 6.14) = 99.994% kept HA TRP 49 - HN SER 48 5.30 +/- 0.07 0.759% * 0.5476% (0.53 0.02 14.58) = 0.004% HA CYS 50 - HN SER 48 6.57 +/- 0.69 0.270% * 0.7558% (0.73 0.02 0.02) = 0.002% HA VAL 108 - HN SER 48 14.57 +/- 0.55 0.002% * 0.8335% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN SER 48 15.57 +/- 0.87 0.001% * 0.7150% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 14.84 +/- 0.59 0.002% * 0.3551% (0.34 0.02 0.02) = 0.000% Distance limit 3.01 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 = 4.75, residual support = 77.5: HD1 TRP 49 - HN TRP 49 2.72 +/- 0.56 99.957% * 98.2365% (0.92 4.75 77.46) = 100.000% kept QE PHE 95 - HN TRP 49 13.09 +/- 0.65 0.015% * 0.2897% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 14.71 +/- 1.71 0.010% * 0.3586% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 13.14 +/- 0.69 0.013% * 0.1117% (0.25 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 16.58 +/- 0.54 0.003% * 0.3077% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 17.69 +/- 1.18 0.002% * 0.0886% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 24.80 +/- 0.55 0.000% * 0.4390% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 29.00 +/- 1.16 0.000% * 0.1681% (0.38 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.41, residual support = 14.6: T HN SER 48 - HN TRP 49 2.74 +/- 0.10 100.000% *100.0000% (0.84 10.00 4.41 14.58) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.58, 6.60, 121.96 ppm): 7 chemical-shift based assignments, quality = 0.93, support = 2.14, residual support = 5.61: O HA CYS 50 - HN CYS 50 2.62 +/- 0.32 55.359% * 49.1627% (0.98 2.02 7.27) = 55.886% kept O HA TRP 49 - HN CYS 50 2.92 +/- 0.53 43.532% * 49.3429% (0.87 2.29 3.49) = 44.107% kept HA ALA 47 - HN CYS 50 5.47 +/- 1.11 1.103% * 0.2813% (0.57 0.02 7.26) = 0.006% HA1 GLY 109 - HN CYS 50 13.14 +/- 0.91 0.003% * 0.4795% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 13.21 +/- 0.66 0.003% * 0.2228% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 17.70 +/- 1.50 0.001% * 0.3413% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 27.95 +/- 0.97 0.000% * 0.1695% (0.34 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.857, support = 4.54, residual support = 72.1: O HA TRP 49 - HN TRP 49 2.91 +/- 0.03 82.894% * 50.1169% (0.87 4.72 77.46) = 92.044% kept HA ALA 47 - HN TRP 49 4.02 +/- 0.19 12.619% * 17.0261% (0.57 2.46 14.88) = 4.760% kept HA CYS 50 - HN TRP 49 4.78 +/- 0.30 4.471% * 32.2589% (0.98 2.69 3.49) = 3.196% kept HA1 GLY 109 - HN TRP 49 14.41 +/- 0.99 0.006% * 0.2364% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 14.15 +/- 0.59 0.007% * 0.1098% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 17.10 +/- 0.57 0.002% * 0.1683% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 27.97 +/- 0.52 0.000% * 0.0836% (0.34 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 392 (7.36, 11.10, 134.86 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.04, residual support = 77.5: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.989% * 97.0002% (0.92 2.04 77.46) = 100.000% kept HD2 HIS 22 - HE1 TRP 49 16.27 +/- 1.85 0.002% * 1.0235% (0.99 0.02 0.02) = 0.000% QE PHE 95 - HE1 TRP 49 14.16 +/- 2.00 0.007% * 0.2299% (0.22 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 17.24 +/- 0.94 0.001% * 0.2575% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 26.57 +/- 1.95 0.000% * 0.6263% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 28.75 +/- 1.12 0.000% * 0.8626% (0.84 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.973, support = 1.34, residual support = 1.22: O HA CYS 50 - HN GLY 51 2.87 +/- 0.43 85.287% * 69.1149% (0.98 1.39 1.30) = 93.656% kept HA TRP 49 - HN GLY 51 4.26 +/- 0.71 14.338% * 27.8333% (0.87 0.63 0.02) = 6.341% kept HA ALA 47 - HN GLY 51 7.95 +/- 0.94 0.338% * 0.5745% (0.57 0.02 0.02) = 0.003% HA1 GLY 109 - HN GLY 51 11.99 +/- 1.07 0.021% * 0.9792% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN GLY 51 12.86 +/- 0.65 0.014% * 0.4549% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 19.87 +/- 1.20 0.001% * 0.6970% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 28.65 +/- 0.76 0.000% * 0.3461% (0.34 0.02 0.02) = 0.000% Distance limit 3.77 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 = 3.1, residual support = 9.83: O HA1 GLY 51 - HN GLY 51 2.37 +/- 0.25 99.971% * 97.1107% (0.92 3.10 9.83) = 100.000% kept HA ALA 57 - HN GLY 51 11.22 +/- 0.86 0.015% * 0.6736% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 11.37 +/- 0.88 0.010% * 0.1890% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 16.33 +/- 1.22 0.001% * 0.5194% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 14.32 +/- 0.79 0.003% * 0.1513% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 19.00 +/- 1.12 0.000% * 0.1890% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 22.24 +/- 0.61 0.000% * 0.2098% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 24.95 +/- 0.69 0.000% * 0.2551% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 30.15 +/- 0.85 0.000% * 0.5677% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 34.26 +/- 3.77 0.000% * 0.1345% (0.20 0.02 0.02) = 0.000% Distance limit 3.96 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 = 5.23, residual support = 29.0: T HN ARG+ 54 - HN CYS 53 2.73 +/- 0.08 99.994% * 99.1159% (0.98 10.00 5.23 28.98) = 100.000% kept T HN ASP- 62 - HN CYS 53 13.94 +/- 0.87 0.006% * 0.7343% (0.73 10.00 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 23.48 +/- 1.38 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 30.36 +/- 1.09 0.000% * 0.0845% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 5.23, residual support = 29.0: T HN CYS 53 - HN ARG+ 54 2.73 +/- 0.08 99.990% * 99.6035% (0.85 10.00 5.23 28.98) = 100.000% kept T HN CYS 53 - HN ASP- 62 13.94 +/- 0.87 0.006% * 0.1864% (0.16 10.00 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 17.68 +/- 1.19 0.001% * 0.0763% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 19.21 +/- 0.48 0.001% * 0.0118% (0.10 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 23.88 +/- 0.69 0.000% * 0.0379% (0.32 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 26.32 +/- 0.71 0.000% * 0.0629% (0.54 1.00 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 21.05 +/- 0.91 0.001% * 0.0143% (0.12 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 22.45 +/- 0.53 0.000% * 0.0071% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.194, support = 0.0198, residual support = 0.0198: HN GLN 17 - HN ASP- 62 10.13 +/- 0.60 82.891% * 4.3392% (0.10 0.02 0.02) = 67.881% kept HD21 ASN 69 - HN ASP- 62 13.96 +/- 0.71 13.039% * 5.8573% (0.14 0.02 0.02) = 14.414% kept HN TRP 87 - HN ARG+ 54 19.93 +/- 0.62 1.465% * 29.7440% (0.69 0.02 0.02) = 8.222% kept HN GLN 17 - HN ARG+ 54 19.77 +/- 1.17 1.538% * 23.1904% (0.54 0.02 0.02) = 6.733% kept HD21 ASN 69 - HN ARG+ 54 25.55 +/- 0.96 0.336% * 31.3037% (0.72 0.02 0.02) = 1.983% kept HN TRP 87 - HN ASP- 62 22.38 +/- 0.44 0.731% * 5.5654% (0.13 0.02 0.02) = 0.768% Distance limit 3.69 A violated in 20 structures by 6.13 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 = 14.9: HN PHE 55 - HN ILE 56 2.40 +/- 0.18 99.867% * 99.1169% (0.95 3.94 14.90) = 100.000% kept HN ASP- 62 - HN ILE 56 9.61 +/- 0.42 0.027% * 0.1642% (0.31 0.02 0.02) = 0.000% HN ALA 88 - HZ2 TRP 87 8.33 +/- 0.06 0.063% * 0.0200% (0.04 0.02 4.94) = 0.000% HN LEU 31 - HZ2 TRP 87 9.04 +/- 0.38 0.042% * 0.0087% (0.02 0.02 1.94) = 0.000% HN ALA 88 - HN ILE 56 20.14 +/- 0.47 0.000% * 0.4615% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 22.66 +/- 0.63 0.000% * 0.1997% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 21.86 +/- 0.58 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 20.14 +/- 0.54 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 401 (7.40, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 4.52, residual support = 25.2: HN ALA 57 - HN ILE 56 2.87 +/- 0.70 99.851% * 98.8713% (0.87 4.52 25.22) = 100.000% kept HE21 GLN 116 - HN ILE 56 11.74 +/- 1.54 0.109% * 0.4039% (0.80 0.02 0.02) = 0.000% HN ALA 120 - HN ILE 56 14.75 +/- 0.29 0.013% * 0.2073% (0.41 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 56 18.88 +/- 1.36 0.005% * 0.4523% (0.90 0.02 0.02) = 0.000% HE21 GLN 90 - HZ2 TRP 87 13.94 +/- 1.34 0.017% * 0.0196% (0.04 0.02 0.02) = 0.000% HN ALA 57 - HZ2 TRP 87 20.19 +/- 0.82 0.003% * 0.0190% (0.04 0.02 0.02) = 0.000% HE21 GLN 116 - HZ2 TRP 87 24.83 +/- 0.92 0.001% * 0.0175% (0.03 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 22.82 +/- 0.65 0.001% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 3 structures by 0.21 A, kept. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 5.05, residual support = 116.3: O HA ILE 56 - HN ILE 56 2.92 +/- 0.01 99.286% * 85.3784% (0.15 5.05 116.36) = 99.987% kept HA PRO 58 - HN ILE 56 7.43 +/- 0.34 0.379% * 2.0741% (0.95 0.02 0.02) = 0.009% HA THR 46 - HN ILE 56 8.49 +/- 0.46 0.175% * 1.7557% (0.80 0.02 0.02) = 0.004% HA GLN 17 - HN ILE 56 15.23 +/- 0.88 0.005% * 1.5921% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 9.05 +/- 0.49 0.118% * 0.0188% (0.01 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 20.47 +/- 0.82 0.001% * 2.1160% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 15.86 +/- 0.43 0.004% * 0.4339% (0.20 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 12.87 +/- 0.57 0.014% * 0.0795% (0.04 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 21.92 +/- 0.50 0.001% * 1.8314% (0.84 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 13.85 +/- 0.39 0.009% * 0.0762% (0.03 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 19.17 +/- 0.61 0.001% * 0.4881% (0.22 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 25.53 +/- 1.82 0.000% * 2.1160% (0.97 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 29.50 +/- 0.62 0.000% * 1.5921% (0.73 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 19.43 +/- 0.90 0.001% * 0.0918% (0.04 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 18.59 +/- 0.48 0.002% * 0.0691% (0.03 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 19.39 +/- 0.56 0.001% * 0.0691% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 21.85 +/- 0.61 0.001% * 0.0900% (0.04 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 23.53 +/- 2.44 0.001% * 0.0918% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 19.59 +/- 0.55 0.001% * 0.0147% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 23.76 +/- 0.98 0.000% * 0.0212% (0.01 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 403 (7.59, 7.41, 127.14 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.52, residual support = 25.2: HN ILE 56 - HN ALA 57 2.87 +/- 0.70 98.739% * 98.3627% (0.98 4.52 25.22) = 99.995% kept HN LEU 63 - HN ALA 57 8.65 +/- 0.62 0.904% * 0.4099% (0.92 0.02 0.02) = 0.004% HN LYS+ 111 - HN ALA 57 9.18 +/- 0.45 0.350% * 0.3982% (0.90 0.02 0.02) = 0.001% HN ALA 84 - HN ALA 57 20.03 +/- 0.83 0.003% * 0.3982% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 57 20.19 +/- 0.82 0.003% * 0.0778% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 57 22.85 +/- 0.60 0.001% * 0.1371% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 57 29.10 +/- 1.19 0.000% * 0.2161% (0.49 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 3 structures by 0.21 A, kept. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 4.51, residual support = 20.8: T HN PHE 60 - HN PHE 59 2.88 +/- 0.05 99.464% * 97.7864% (0.47 10.00 4.51 20.84) = 99.999% kept T HN THR 118 - HN PHE 59 9.19 +/- 0.30 0.097% * 0.6051% (0.29 10.00 0.02 5.36) = 0.001% HN GLN 116 - HN PHE 59 7.26 +/- 0.60 0.438% * 0.0282% (0.14 1.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN PHE 59 18.52 +/- 1.03 0.002% * 1.5803% (0.76 10.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.297, support = 4.43, residual support = 52.0: O HA PHE 59 - HN PHE 59 2.74 +/- 0.02 74.758% * 67.2235% (0.24 4.98 56.85) = 87.132% kept HA ILE 56 - HN PHE 59 3.32 +/- 0.26 25.209% * 29.4414% (0.69 0.75 18.92) = 12.868% kept HA ASP- 113 - HN PHE 59 10.33 +/- 0.47 0.027% * 0.7851% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 13.70 +/- 0.57 0.005% * 0.7010% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 20.12 +/- 0.35 0.000% * 0.8677% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 18.60 +/- 0.29 0.001% * 0.1732% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 24.66 +/- 0.44 0.000% * 0.8081% (0.71 0.02 0.02) = 0.000% Distance limit 3.19 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 +/- 0.15 99.912% * 96.4521% (0.76 4.21 23.21) = 100.000% kept HA1 GLY 51 - HN ALA 57 10.51 +/- 0.97 0.047% * 0.5871% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 57 10.70 +/- 0.93 0.036% * 0.3151% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 15.93 +/- 0.63 0.003% * 0.3633% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 20.05 +/- 0.60 0.001% * 0.5937% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 20.46 +/- 0.89 0.001% * 0.4349% (0.73 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 23.01 +/- 0.83 0.000% * 0.5990% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 22.48 +/- 0.72 0.000% * 0.3633% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 28.23 +/- 3.35 0.000% * 0.2915% (0.49 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.974, support = 4.37, residual support = 25.2: O HA ILE 56 - HN ALA 57 3.02 +/- 0.21 94.284% * 68.0288% (0.99 4.33 25.22) = 97.364% kept HA PRO 58 - HN ALA 57 4.86 +/- 0.10 5.688% * 30.5313% (0.34 5.65 25.30) = 2.636% kept HA ASP- 113 - HN ALA 57 12.29 +/- 0.47 0.022% * 0.1794% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 17.62 +/- 0.82 0.003% * 0.3161% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 18.28 +/- 0.71 0.002% * 0.0978% (0.31 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 22.36 +/- 0.90 0.001% * 0.2841% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 20.86 +/- 0.78 0.001% * 0.1542% (0.49 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 26.29 +/- 0.69 0.000% * 0.3105% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 23.39 +/- 1.92 0.000% * 0.0978% (0.31 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 408 (8.20, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.46, residual support = 41.5: T HN PHE 60 - HN ALA 61 2.74 +/- 0.12 99.959% * 97.7864% (0.61 10.00 5.46 41.52) = 100.000% kept T HN GLU- 15 - HN ALA 61 14.32 +/- 0.99 0.006% * 1.5803% (0.98 10.00 0.02 0.02) = 0.000% T HN THR 118 - HN ALA 61 12.18 +/- 0.32 0.013% * 0.6051% (0.38 10.00 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 11.23 +/- 0.55 0.022% * 0.0282% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.27, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.519, support = 4.2, residual support = 27.4: QD PHE 60 - HN ALA 61 4.44 +/- 0.07 46.848% * 49.1587% (0.57 4.77 41.52) = 65.088% kept HN PHE 59 - HN ALA 61 4.41 +/- 0.15 48.885% * 24.0193% (0.41 3.21 1.06) = 33.185% kept QE PHE 59 - HN ALA 61 7.37 +/- 0.28 2.289% * 26.3741% (0.80 1.81 1.06) = 1.706% kept HN LYS+ 66 - HN ALA 61 7.54 +/- 0.24 1.974% * 0.3571% (0.98 0.02 0.02) = 0.020% HN LYS+ 81 - HN ALA 61 21.79 +/- 0.75 0.003% * 0.0908% (0.25 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.03 A, kept. Peak 410 (4.40, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 1.18, residual support = 1.18: HA PRO 58 - HN ALA 61 3.52 +/- 0.16 96.101% * 90.9664% (0.97 1.18 1.18) = 99.971% kept HA ILE 56 - HN ALA 61 6.56 +/- 0.25 2.404% * 0.6570% (0.41 0.02 0.02) = 0.018% HA GLN 17 - HN ALA 61 7.47 +/- 0.63 1.321% * 0.5998% (0.38 0.02 0.02) = 0.009% HA GLU- 15 - HN ALA 61 13.00 +/- 0.60 0.041% * 1.5117% (0.95 0.02 0.02) = 0.001% HA THR 46 - HN ALA 61 11.45 +/- 0.49 0.086% * 0.7165% (0.45 0.02 0.02) = 0.001% HA LEU 123 - HN ALA 61 14.05 +/- 0.78 0.025% * 0.8408% (0.53 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 16.76 +/- 0.38 0.008% * 1.5981% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 18.47 +/- 1.58 0.006% * 1.5117% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 18.75 +/- 0.51 0.004% * 0.3985% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 22.16 +/- 0.41 0.002% * 0.5998% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 23.05 +/- 0.63 0.001% * 0.5998% (0.38 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 411 (4.28, 7.72, 117.18 ppm): 12 chemical-shift based assignments, quality = 0.411, support = 2.0, residual support = 1.99: HA ALA 57 - HN ALA 61 3.94 +/- 0.23 99.366% * 84.4532% (0.41 2.00 1.99) = 99.987% kept HA ASP- 44 - HN ALA 61 9.63 +/- 0.69 0.530% * 1.7833% (0.87 0.02 0.02) = 0.011% HA1 GLY 51 - HN ALA 61 15.65 +/- 0.78 0.027% * 1.4929% (0.73 0.02 0.02) = 0.000% HB THR 77 - HN ALA 61 17.69 +/- 0.51 0.013% * 1.8978% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 61 18.32 +/- 0.43 0.011% * 2.0151% (0.98 0.02 0.02) = 0.000% HA THR 39 - HN ALA 61 18.25 +/- 0.64 0.011% * 1.7172% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 61 20.48 +/- 0.61 0.005% * 1.8438% (0.90 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 23.55 +/- 2.94 0.005% * 1.7172% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 16.00 +/- 0.99 0.023% * 0.3172% (0.15 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 23.38 +/- 0.55 0.002% * 1.8978% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 21.59 +/- 1.81 0.005% * 0.4577% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 23.71 +/- 0.52 0.002% * 0.4069% (0.20 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 412 (7.86, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.86, residual support = 42.5: T HN ASP- 62 - HN LEU 63 2.49 +/- 0.13 99.990% * 99.7221% (0.98 10.00 5.86 42.54) = 100.000% kept HN ARG+ 54 - HN LEU 63 14.13 +/- 0.64 0.003% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 12.82 +/- 0.49 0.006% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 18.12 +/- 0.72 0.001% * 0.0962% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 20.30 +/- 0.54 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 6.91, residual support = 55.0: T HN ALA 64 - HN LEU 63 2.80 +/- 0.10 100.000% *100.0000% (0.97 10.00 6.91 55.05) = 100.000% kept Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 414 (6.91, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.64, residual support = 28.1: T HN LYS+ 65 - HN ALA 64 2.55 +/- 0.11 100.000% *100.0000% (0.97 10.00 4.64 28.10) = 100.000% kept Distance limit 3.41 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 = 6.91, residual support = 55.0: HN LEU 63 - HN ALA 64 2.80 +/- 0.10 99.977% * 99.0175% (0.99 6.91 55.05) = 100.000% kept HN ILE 56 - HN ALA 64 12.33 +/- 0.53 0.014% * 0.2734% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 14.75 +/- 0.56 0.005% * 0.1753% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 17.65 +/- 0.40 0.002% * 0.1188% (0.41 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 19.45 +/- 0.92 0.001% * 0.1753% (0.61 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 21.01 +/- 0.56 0.001% * 0.1753% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 22.56 +/- 1.00 0.000% * 0.0643% (0.22 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 416 (6.47, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 4.64, residual support = 28.1: T HN ALA 64 - HN LYS+ 65 2.55 +/- 0.11 100.000% *100.0000% (0.67 10.00 4.64 28.10) = 100.000% kept Distance limit 3.29 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 = 6.22, residual support = 27.9: HN LYS+ 66 - HN LYS+ 65 2.63 +/- 0.10 99.535% * 99.3391% (0.68 6.22 27.88) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.98 +/- 0.16 0.298% * 0.1846% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.42 +/- 0.29 0.096% * 0.2610% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 8.87 +/- 0.21 0.071% * 0.1340% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 24.75 +/- 0.49 0.000% * 0.0813% (0.17 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 418 (4.22, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 1.01, residual support = 3.78: HA ASP- 62 - HN LYS+ 65 3.28 +/- 0.20 99.988% * 96.2712% (0.67 1.01 3.78) = 100.000% kept HA SER 117 - HN LYS+ 65 15.56 +/- 0.58 0.010% * 1.4308% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 19.75 +/- 0.67 0.002% * 1.9529% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 26.78 +/- 0.49 0.000% * 0.3451% (0.12 0.02 0.02) = 0.000% Distance limit 3.88 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 = 6.22, residual support = 27.9: T HN LYS+ 65 - HN LYS+ 66 2.63 +/- 0.10 100.000% *100.0000% (0.97 10.00 6.22 27.88) = 100.000% kept Distance limit 3.08 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 = 5.01, residual support = 114.7: O HA LYS+ 66 - HN LYS+ 66 2.88 +/- 0.03 99.999% * 99.7563% (0.97 5.01 114.74) = 100.000% kept HA GLU- 36 - HN LYS+ 66 21.89 +/- 0.71 0.001% * 0.1408% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 26.52 +/- 0.75 0.000% * 0.1029% (0.25 0.02 0.02) = 0.000% Distance limit 3.34 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 = 42.0: HD22 ASN 28 - HE3 TRP 27 5.09 +/- 0.30 99.978% * 11.1670% (0.08 0.02 42.08) = 99.821% kept HD22 ASN 28 - HN LEU 67 20.78 +/- 0.50 0.022% * 88.8330% (0.61 0.02 0.02) = 0.179% Distance limit 4.26 A violated in 15 structures by 0.84 A, eliminated. Peak unassigned. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.05, residual support = 59.0: O HA LEU 67 - HN LEU 67 2.77 +/- 0.29 99.931% * 99.8756% (1.00 6.05 59.00) = 100.000% kept HA ASP- 76 - HE3 TRP 27 9.66 +/- 0.78 0.066% * 0.0093% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 17.27 +/- 0.97 0.002% * 0.0415% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.74 +/- 0.24 0.001% * 0.0737% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 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 = 4.55, residual support = 10.5: O HA LYS+ 66 - HN LEU 67 3.54 +/- 0.05 99.877% * 99.6435% (0.97 4.55 10.47) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 11.70 +/- 1.28 0.102% * 0.0142% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 19.73 +/- 0.77 0.003% * 0.1547% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 15.93 +/- 1.31 0.014% * 0.0194% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 20.16 +/- 0.63 0.003% * 0.0550% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 26.13 +/- 0.75 0.001% * 0.1131% (0.25 0.02 0.02) = 0.000% Distance limit 3.79 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 2.34 +/- 0.45 99.997% * 99.9644% (0.87 10.00 5.26 26.28) = 100.000% kept HN LYS+ 33 - HN ASN 69 14.30 +/- 0.88 0.003% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 5.43, residual support = 59.8: O HA ASN 69 - HN ASN 69 2.82 +/- 0.15 99.993% * 99.3518% (0.76 5.43 59.80) = 100.000% kept HA VAL 43 - HN ASN 69 13.98 +/- 0.76 0.007% * 0.2330% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 22.04 +/- 0.38 0.000% * 0.4152% (0.87 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 426 (6.65, 7.68, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 59.8: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 100.000% * 99.9103% (0.52 10.00 3.25 59.80) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 15.17 +/- 2.00 0.000% * 0.0656% (0.34 1.00 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 29.87 +/- 1.06 0.000% * 0.0241% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 427 (7.69, 6.66, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 59.8: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.999% * 98.5197% (0.52 3.25 59.80) = 100.000% kept HN GLN 17 - HD22 ASN 69 11.89 +/- 1.20 0.001% * 0.6557% (0.56 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 25.01 +/- 1.29 0.000% * 0.6217% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 21.78 +/- 1.43 0.000% * 0.2028% (0.17 0.02 0.02) = 0.000% Distance limit 2.45 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 = 35.6: QE PHE 72 - HN VAL 70 3.70 +/- 0.41 99.990% * 97.1675% (0.45 1.50 35.61) = 100.000% kept HD22 ASN 28 - HN VAL 70 18.00 +/- 0.68 0.010% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 429 (8.83, 7.98, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.26, residual support = 26.3: T HN ASN 69 - HN VAL 70 2.34 +/- 0.45 99.995% * 99.9392% (0.87 10.00 5.26 26.28) = 100.000% kept HN GLY 101 - HN VAL 70 13.96 +/- 1.10 0.004% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 17.67 +/- 0.90 0.001% * 0.0320% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 430 (4.73, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.07, residual support = 1.07: HA PRO 68 - HN VAL 70 3.98 +/- 0.54 100.000% *100.0000% (0.99 1.07 1.07) = 100.000% kept Distance limit 4.09 A violated in 4 structures by 0.18 A, kept. Peak 431 (4.00, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 3.89, residual support = 81.8: O HA VAL 70 - HN VAL 70 2.92 +/- 0.02 99.718% * 96.2765% (0.84 3.89 81.76) = 99.999% kept HA VAL 18 - HN VAL 70 9.12 +/- 0.66 0.121% * 0.5713% (0.97 0.02 0.02) = 0.001% HB2 SER 37 - HN VAL 70 9.15 +/- 0.91 0.130% * 0.1171% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 12.54 +/- 1.03 0.018% * 0.5906% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 17.12 +/- 1.02 0.003% * 0.5802% (0.98 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 16.88 +/- 0.92 0.003% * 0.4944% (0.84 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 70 14.91 +/- 0.96 0.006% * 0.1827% (0.31 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 25.36 +/- 0.61 0.000% * 0.5464% (0.92 0.02 0.02) = 0.000% HA SER 48 - HN VAL 70 25.45 +/- 0.64 0.000% * 0.3351% (0.57 0.02 0.02) = 0.000% HA ALA 88 - HN VAL 70 26.00 +/- 0.45 0.000% * 0.2019% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 70 25.07 +/- 1.23 0.000% * 0.1037% (0.18 0.02 0.02) = 0.000% Distance limit 3.71 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 = 6.57, residual support = 137.3: O HA LEU 71 - HN LEU 71 2.89 +/- 0.01 99.809% * 99.8183% (1.00 6.57 137.28) = 100.000% kept HA VAL 43 - HN LEU 71 8.46 +/- 0.61 0.181% * 0.0677% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 13.34 +/- 0.34 0.010% * 0.1141% (0.38 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.01, 8.15, 128.27 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.35, residual support = 33.0: O HA VAL 70 - HN LEU 71 2.27 +/- 0.02 99.872% * 98.2311% (1.00 5.35 33.03) = 100.000% kept HB2 SER 37 - HN LEU 71 8.14 +/- 0.49 0.051% * 0.1786% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 71 8.78 +/- 0.47 0.032% * 0.2520% (0.69 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 9.84 +/- 0.51 0.016% * 0.3183% (0.87 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 9.47 +/- 1.31 0.027% * 0.0726% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 13.60 +/- 0.63 0.002% * 0.2664% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 18.13 +/- 0.78 0.000% * 0.3669% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 21.38 +/- 0.58 0.000% * 0.2225% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 23.71 +/- 0.69 0.000% * 0.0915% (0.25 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.88, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.0, residual support = 3.91: HA VAL 41 - HN LEU 71 3.64 +/- 0.40 99.798% * 98.6149% (1.00 2.00 3.91) = 99.998% kept HA HIS 122 - HN LEU 71 10.98 +/- 1.11 0.177% * 0.8255% (0.84 0.02 0.02) = 0.001% HA PHE 45 - HN LEU 71 14.76 +/- 0.61 0.025% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.06 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 3.16, residual support = 4.22: HN VAL 42 - HN LEU 71 3.93 +/- 0.56 95.417% * 98.3743% (0.61 3.17 4.22) = 99.965% kept HN LEU 73 - HN LEU 71 7.08 +/- 0.16 3.505% * 0.6214% (0.61 0.02 0.02) = 0.023% HN ILE 19 - HN LEU 71 8.76 +/- 0.31 1.078% * 1.0043% (0.98 0.02 0.02) = 0.012% Distance limit 4.34 A violated in 0 structures by 0.05 A, kept. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 5.4, residual support = 86.5: QD PHE 72 - HN PHE 72 2.81 +/- 0.42 99.908% * 98.8779% (0.45 5.40 86.52) = 99.999% kept HD22 ASN 69 - HN PHE 72 10.33 +/- 0.74 0.058% * 0.5934% (0.73 0.02 0.02) = 0.000% QE PHE 45 - HN PHE 72 11.01 +/- 0.30 0.035% * 0.5286% (0.65 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.14, residual support = 86.5: O HA PHE 72 - HN PHE 72 2.93 +/- 0.00 100.000% *100.0000% (0.53 5.14 86.52) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.65, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 20.2: O HA LEU 71 - HN PHE 72 2.19 +/- 0.02 99.902% * 99.7806% (1.00 5.44 20.22) = 100.000% kept HA VAL 43 - HN PHE 72 7.30 +/- 0.46 0.080% * 0.0817% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 9.27 +/- 0.37 0.018% * 0.1377% (0.38 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.463, support = 0.02, residual support = 0.02: HA PHE 45 - HN PHE 72 12.48 +/- 0.61 60.478% * 7.2068% (0.18 0.02 0.02) = 35.584% kept HA THR 23 - HN PHE 72 15.85 +/- 0.59 14.558% * 29.8815% (0.73 0.02 0.02) = 35.516% kept HB THR 23 - HN PHE 72 15.98 +/- 0.45 14.023% * 9.1616% (0.22 0.02 0.02) = 10.489% kept HA LEU 80 - HN PHE 72 17.49 +/- 0.55 8.140% * 14.0368% (0.34 0.02 0.02) = 9.329% kept HA ASP- 78 - HN PHE 72 20.84 +/- 0.21 2.801% * 39.7133% (0.97 0.02 0.02) = 9.082% kept Distance limit 4.22 A violated in 20 structures by 7.24 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.485, support = 0.458, residual support = 0.449: QE PHE 60 - HN LEU 73 4.65 +/- 0.21 97.506% * 70.2466% (0.49 0.46 0.45) = 99.636% kept HN LEU 63 - HN LEU 73 9.90 +/- 0.40 1.091% * 15.4299% (0.41 0.12 0.02) = 0.245% HZ2 TRP 87 - HN LEU 73 10.43 +/- 0.42 0.814% * 6.2267% (0.99 0.02 0.02) = 0.074% HD21 ASN 28 - HN LEU 73 11.48 +/- 0.69 0.473% * 6.1579% (0.98 0.02 0.37) = 0.042% HN ILE 56 - HN LEU 73 14.46 +/- 0.63 0.116% * 1.9390% (0.31 0.02 0.02) = 0.003% Distance limit 4.33 A violated in 0 structures by 0.34 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.33, residual support = 165.7: O HA LEU 73 - HN LEU 73 2.92 +/- 0.01 100.000% *100.0000% (0.95 6.33 165.70) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 442 (5.26, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.14, residual support = 39.0: O HA PHE 72 - HN LEU 73 2.22 +/- 0.03 100.000% *100.0000% (0.53 5.14 39.02) = 100.000% kept Distance limit 2.92 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 = 0.532, support = 3.93, residual support = 7.77: HA VAL 43 - HN LEU 73 3.49 +/- 0.35 94.197% * 70.5416% (0.53 3.99 7.90) = 98.244% kept HA LEU 71 - HN LEU 73 6.04 +/- 0.13 4.084% * 29.0471% (0.84 1.03 0.02) = 1.754% kept HA ALA 20 - HN LEU 73 7.17 +/- 0.37 1.547% * 0.0911% (0.14 0.02 0.02) = 0.002% HA HIS 22 - HN LEU 73 11.10 +/- 0.42 0.108% * 0.1332% (0.20 0.02 0.02) = 0.000% HA ASN 69 - HN LEU 73 12.03 +/- 0.20 0.065% * 0.1871% (0.28 0.02 0.02) = 0.000% Distance limit 4.11 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 = 3.78, residual support = 10.1: T HN CYS 21 - HN LYS+ 74 2.49 +/- 0.34 99.994% * 95.8247% (0.12 10.00 3.78 10.07) = 100.000% kept T HN ILE 119 - HN LYS+ 74 18.47 +/- 0.50 0.001% * 3.0978% (0.40 10.00 0.02 0.02) = 0.000% HN ILE 89 - HN LYS+ 74 14.85 +/- 0.46 0.003% * 0.4381% (0.57 1.00 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 16.35 +/- 0.42 0.002% * 0.5176% (0.67 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 17.54 +/- 0.50 0.001% * 0.1218% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.562, support = 3.92, residual support = 15.5: T HN ILE 19 - HN LYS+ 74 4.21 +/- 0.23 56.835% * 72.7836% (0.54 10.00 3.25 8.42) = 78.277% kept HN LEU 73 - HN LYS+ 74 4.42 +/- 0.03 42.339% * 27.1121% (0.64 1.00 6.35 40.95) = 21.721% kept HN VAL 42 - HN LYS+ 74 8.68 +/- 0.61 0.815% * 0.0854% (0.64 1.00 0.02 0.02) = 0.001% HN LYS+ 106 - HN LYS+ 74 17.44 +/- 0.28 0.011% * 0.0188% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 446 (5.56, 8.48, 121.30 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.54, residual support = 40.9: O HA LEU 73 - HN LYS+ 74 2.41 +/- 0.09 100.000% *100.0000% (0.68 5.54 40.95) = 100.000% kept Distance limit 2.87 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 = 172.9: O HA LYS+ 74 - HN LYS+ 74 2.94 +/- 0.00 99.937% * 98.1213% (0.20 5.98 172.94) = 100.000% kept HA VAL 41 - HN LYS+ 74 10.37 +/- 0.60 0.055% * 0.2336% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 14.94 +/- 0.53 0.006% * 1.0240% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 18.36 +/- 0.87 0.002% * 0.6211% (0.37 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.63, 8.48, 121.30 ppm): 2 chemical-shift based assignments, quality = 0.684, support = 3.74, residual support = 8.19: HA ALA 20 - HN LYS+ 74 2.99 +/- 0.35 99.854% * 99.7091% (0.68 3.74 8.19) = 100.000% kept HA LEU 71 - HN LYS+ 74 9.18 +/- 0.14 0.146% * 0.2909% (0.37 0.02 0.02) = 0.000% Distance limit 3.55 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 = 5.87, residual support = 27.6: O HA LYS+ 74 - HN VAL 75 2.21 +/- 0.04 99.993% * 99.3186% (0.61 5.87 27.56) = 100.000% kept HA MET 92 - HN VAL 75 10.92 +/- 0.42 0.007% * 0.5571% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 18.89 +/- 0.80 0.000% * 0.1243% (0.22 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.99, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 3.74, residual support = 36.1: O HA ASP- 76 - HN ASP- 76 2.87 +/- 0.03 99.999% * 97.6573% (0.22 3.74 36.10) = 100.000% kept HA LEU 67 - HN ASP- 76 20.98 +/- 1.14 0.001% * 2.3427% (1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 2.22 +/- 0.01 99.931% * 97.6608% (0.65 3.42 9.35) = 100.000% kept HA LYS+ 111 - HN VAL 108 7.69 +/- 0.51 0.062% * 0.1746% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 12.17 +/- 0.98 0.004% * 0.7067% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 13.07 +/- 1.09 0.003% * 0.6062% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 19.92 +/- 0.30 0.000% * 0.8517% (0.97 0.02 0.02) = 0.000% Distance limit 2.89 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 = 5.65, residual support = 29.5: T HN ASP- 78 - HN THR 77 2.77 +/- 0.06 99.024% * 99.9203% (0.98 10.00 5.65 29.46) = 99.999% kept HN VAL 75 - HN THR 77 6.02 +/- 0.21 0.975% * 0.0618% (0.61 1.00 0.02 0.34) = 0.001% HN LYS+ 112 - HN THR 77 18.32 +/- 0.41 0.001% * 0.0179% (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 453 (9.28, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.65, residual support = 29.5: T HN THR 77 - HN ASP- 78 2.77 +/- 0.06 100.000% *100.0000% (1.00 10.00 5.65 29.46) = 100.000% kept Distance limit 3.55 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 = 3.73, residual support = 15.3: T HN GLU- 79 - HN ASP- 78 2.53 +/- 0.14 99.977% * 99.9158% (0.99 10.00 3.73 15.30) = 100.000% kept HN THR 94 - HN ASP- 78 10.36 +/- 0.45 0.023% * 0.0842% (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 455 (8.53, 8.02, 121.50 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 3.73, residual support = 15.3: T HN ASP- 78 - HN GLU- 79 2.53 +/- 0.14 99.907% * 99.9001% (0.56 10.00 3.73 15.30) = 100.000% kept HN VAL 75 - HN GLU- 79 8.18 +/- 0.18 0.093% * 0.0999% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 4.18, residual support = 54.0: O HA GLU- 79 - HN GLU- 79 2.83 +/- 0.06 98.567% * 97.3229% (0.60 4.18 54.04) = 99.996% kept HB THR 77 - HN GLU- 79 5.82 +/- 0.23 1.388% * 0.2850% (0.37 0.02 0.02) = 0.004% HA SER 85 - HN GLU- 79 11.70 +/- 0.36 0.020% * 0.2850% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 12.08 +/- 0.39 0.017% * 0.2473% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 15.99 +/- 1.07 0.003% * 0.4607% (0.60 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 15.72 +/- 0.54 0.003% * 0.3592% (0.47 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 21.90 +/- 0.50 0.000% * 0.3413% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 25.28 +/- 0.42 0.000% * 0.4700% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 28.35 +/- 3.91 0.000% * 0.2288% (0.30 0.02 0.02) = 0.000% Distance limit 3.40 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 = 3.78, residual support = 15.3: O HA ASP- 78 - HN GLU- 79 3.61 +/- 0.05 98.944% * 93.7187% (0.08 3.78 15.30) = 99.959% kept HA PHE 45 - HN GLU- 79 7.76 +/- 0.33 1.050% * 3.6298% (0.60 0.02 0.02) = 0.041% HA VAL 41 - HN GLU- 79 18.91 +/- 0.46 0.005% * 1.9268% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 26.86 +/- 0.86 0.001% * 0.7247% (0.12 0.02 0.02) = 0.000% Distance limit 4.45 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 = 11.4: O HA ASP- 76 - HN THR 77 2.26 +/- 0.01 100.000% * 99.2768% (0.53 4.53 11.40) = 100.000% kept HA LEU 67 - HN THR 77 22.59 +/- 0.98 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 461 (4.58, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.22, residual support = 3.83: HA ALA 47 - HN THR 77 3.38 +/- 0.36 99.281% * 88.9787% (0.57 1.22 3.83) = 99.982% kept HA CYS 50 - HN THR 77 8.84 +/- 1.26 0.392% * 2.5188% (0.98 0.02 0.02) = 0.011% HA TRP 49 - HN THR 77 9.99 +/- 0.34 0.159% * 2.2290% (0.87 0.02 0.02) = 0.004% HA CYS 21 - HN THR 77 11.11 +/- 0.41 0.093% * 1.7651% (0.69 0.02 0.02) = 0.002% HA VAL 108 - HN THR 77 12.20 +/- 0.49 0.056% * 1.1521% (0.45 0.02 0.02) = 0.001% HA1 GLY 109 - HN THR 77 14.62 +/- 0.62 0.019% * 2.4799% (0.97 0.02 0.02) = 0.001% HA LYS+ 102 - HN THR 77 22.02 +/- 0.66 0.002% * 0.8765% (0.34 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 462 (4.45, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.247, support = 1.21, residual support = 11.9: HA THR 46 - HN THR 77 4.58 +/- 0.21 82.663% * 80.8940% (0.25 1.22 12.02) = 99.065% kept HA GLN 90 - HN THR 77 6.25 +/- 0.75 17.036% * 3.6403% (0.69 0.02 0.02) = 0.919% HA ALA 110 - HN THR 77 13.13 +/- 0.43 0.152% * 3.0004% (0.57 0.02 0.02) = 0.007% HA VAL 42 - HN THR 77 14.60 +/- 0.48 0.079% * 4.5970% (0.87 0.02 0.02) = 0.005% HA PHE 55 - HN THR 77 16.13 +/- 0.52 0.045% * 4.5970% (0.87 0.02 0.02) = 0.003% HA GLN 17 - HN THR 77 18.07 +/- 0.61 0.023% * 1.6357% (0.31 0.02 0.02) = 0.001% HA SER 37 - HN THR 77 26.91 +/- 0.37 0.002% * 1.6357% (0.31 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 4 structures by 0.46 A, kept. Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.02, residual support = 37.8: O HB THR 77 - HN THR 77 3.48 +/- 0.01 98.060% * 95.9603% (0.76 4.02 37.79) = 99.994% kept HA GLU- 79 - HN THR 77 7.13 +/- 0.11 1.331% * 0.1735% (0.28 0.02 0.02) = 0.002% HA ASP- 44 - HN THR 77 8.71 +/- 0.42 0.420% * 0.5214% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 10.95 +/- 0.60 0.108% * 0.4770% (0.76 0.02 0.02) = 0.001% HA ASP- 86 - HN THR 77 13.27 +/- 0.56 0.033% * 0.4998% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 13.00 +/- 0.94 0.040% * 0.0963% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 19.14 +/- 0.57 0.004% * 0.4038% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 22.86 +/- 1.54 0.001% * 0.4532% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 22.15 +/- 0.54 0.001% * 0.2129% (0.34 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 28.98 +/- 3.68 0.000% * 0.5414% (0.87 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 27.41 +/- 2.20 0.001% * 0.5214% (0.84 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 23.67 +/- 0.40 0.001% * 0.1390% (0.22 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 465 (8.07, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.03, residual support = 35.5: T HN LEU 80 - HN LYS+ 81 3.69 +/- 0.23 95.486% * 98.5772% (0.65 10.00 5.03 35.45) = 99.997% kept HN SER 85 - HN LYS+ 81 6.18 +/- 0.22 4.493% * 0.0683% (0.45 1.00 0.02 0.02) = 0.003% T HN ALA 34 - HN LYS+ 81 20.05 +/- 0.66 0.004% * 1.1646% (0.76 10.00 0.02 0.02) = 0.000% HN GLN 32 - HN LYS+ 81 17.13 +/- 0.59 0.010% * 0.1273% (0.84 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 18.51 +/- 1.47 0.007% * 0.0626% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.07 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.71, residual support = 19.7: T HN SER 82 - HN LYS+ 81 2.65 +/- 0.12 99.951% * 99.8569% (1.00 10.00 4.71 19.68) = 100.000% kept HN GLN 90 - HN LYS+ 81 9.74 +/- 1.09 0.048% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 24.42 +/- 0.65 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 22.15 +/- 0.53 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 28.89 +/- 0.55 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.65, residual support = 35.5: O HA LEU 80 - HN LYS+ 81 2.48 +/- 0.11 98.706% * 98.6128% (0.69 5.65 35.45) = 99.994% kept HA ASP- 78 - HN LYS+ 81 6.06 +/- 1.11 0.959% * 0.4806% (0.95 0.02 0.02) = 0.005% HA THR 23 - HN LYS+ 81 6.87 +/- 0.83 0.283% * 0.4980% (0.98 0.02 0.02) = 0.001% HB THR 23 - HN LYS+ 81 9.07 +/- 1.04 0.052% * 0.2673% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 24.05 +/- 0.40 0.000% * 0.1413% (0.28 0.02 0.02) = 0.000% Distance limit 3.17 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 = 5.32, residual support = 107.4: O HA LYS+ 81 - HN LYS+ 81 2.79 +/- 0.05 99.990% * 98.9013% (0.99 5.32 107.36) = 100.000% kept HA ASN 28 - HN LYS+ 81 13.37 +/- 0.64 0.009% * 0.0835% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 81 20.54 +/- 1.24 0.001% * 0.2725% (0.73 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 25.40 +/- 0.67 0.000% * 0.3550% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 24.49 +/- 0.53 0.000% * 0.0743% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 34.62 +/- 1.19 0.000% * 0.3134% (0.84 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 8.64, 114.33 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 4.18, residual support = 34.8: O HA SER 82 - HN SER 82 2.78 +/- 0.03 99.951% * 94.1180% (0.25 4.18 34.81) = 99.999% kept HA GLU- 25 - HN SER 82 10.56 +/- 0.75 0.038% * 1.4462% (0.80 0.02 0.02) = 0.001% HA THR 26 - HN SER 82 13.33 +/- 0.68 0.009% * 0.6779% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 18.39 +/- 0.60 0.001% * 1.7431% (0.97 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 19.89 +/- 1.24 0.001% * 1.7704% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 27.26 +/- 0.52 0.000% * 0.2444% (0.14 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.2, support = 0.02, residual support = 0.02: HB THR 23 - HN SER 82 9.43 +/- 1.02 99.481% * 32.4951% (0.20 0.02 0.02) = 98.928% kept HA ASP- 105 - HN SER 82 23.32 +/- 0.39 0.519% * 67.5049% (0.41 0.02 0.02) = 1.072% kept Distance limit 4.10 A violated in 20 structures by 5.32 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 2.70 +/- 0.08 99.998% * 99.9274% (1.00 10.00 5.62 20.59) = 100.000% kept HN CYS 50 - HN SER 82 17.55 +/- 1.63 0.002% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 4.71, residual support = 19.7: HN LYS+ 81 - HN SER 82 2.65 +/- 0.12 99.968% * 99.3628% (1.00 4.71 19.68) = 100.000% kept HE3 TRP 27 - HN SER 82 10.61 +/- 1.10 0.030% * 0.0941% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 17.02 +/- 0.59 0.002% * 0.3385% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 23.34 +/- 1.03 0.000% * 0.0740% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 27.04 +/- 0.59 0.000% * 0.1305% (0.31 0.02 0.02) = 0.000% Distance limit 3.41 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 = 7.56, residual support = 42.3: T HN ALA 84 - HN VAL 83 2.69 +/- 0.05 99.997% * 99.6823% (0.75 10.00 7.56 42.31) = 100.000% kept HE21 GLN 32 - HN VAL 83 16.89 +/- 1.67 0.002% * 0.0840% (0.63 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 21.24 +/- 0.51 0.000% * 0.0997% (0.75 1.00 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 20.84 +/- 0.80 0.000% * 0.0730% (0.55 1.00 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 22.35 +/- 0.71 0.000% * 0.0610% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 2.70 +/- 0.08 99.913% * 99.8569% (0.75 10.00 5.62 20.59) = 100.000% kept HN GLN 90 - HN VAL 83 9.32 +/- 1.12 0.085% * 0.0375% (0.28 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 18.09 +/- 0.47 0.001% * 0.0222% (0.17 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 22.85 +/- 0.70 0.000% * 0.0525% (0.40 1.00 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 27.06 +/- 0.55 0.000% * 0.0308% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 475 (8.05, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.77, residual support = 20.7: T HN SER 85 - HN ALA 84 2.63 +/- 0.06 99.980% * 99.8725% (0.99 10.00 3.77 20.73) = 100.000% kept HN THR 94 - HN ALA 84 11.24 +/- 0.34 0.017% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 16.04 +/- 0.44 0.002% * 0.0874% (0.87 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 18.45 +/- 0.55 0.001% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 7.56, residual support = 42.3: T HN VAL 83 - HN ALA 84 2.69 +/- 0.05 99.997% * 99.9274% (1.00 10.00 7.56 42.31) = 100.000% kept HN CYS 50 - HN ALA 84 15.44 +/- 1.38 0.003% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 2.25, residual support = 5.0: HA LYS+ 81 - HN ALA 84 3.39 +/- 0.20 99.936% * 95.6812% (0.80 2.25 5.00) = 100.000% kept HA ASN 28 - HN ALA 84 12.19 +/- 0.54 0.051% * 0.5167% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 19.71 +/- 1.23 0.003% * 1.0244% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 21.32 +/- 0.54 0.002% * 0.4759% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 19.28 +/- 2.32 0.004% * 0.1859% (0.18 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 20.38 +/- 0.59 0.002% * 0.3276% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 23.78 +/- 0.58 0.001% * 0.7292% (0.69 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 31.55 +/- 1.13 0.000% * 1.0591% (1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 478 (4.16, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.41, support = 0.0198, residual support = 0.0198: HA GLU- 25 - HN VAL 83 9.73 +/- 0.56 73.841% * 13.1508% (0.34 0.02 0.02) = 64.488% kept HA THR 26 - HN VAL 83 12.15 +/- 0.56 19.495% * 21.2999% (0.55 0.02 0.02) = 27.575% kept HA ILE 19 - HN VAL 83 16.84 +/- 0.58 2.857% * 20.1488% (0.52 0.02 0.02) = 3.823% kept HA CYS 53 - HN VAL 83 18.72 +/- 1.21 1.679% * 27.0775% (0.70 0.02 0.02) = 3.019% kept HA1 GLY 101 - HN VAL 83 18.66 +/- 2.45 1.877% * 7.3142% (0.19 0.02 0.02) = 0.912% HA GLU- 114 - HN VAL 83 25.24 +/- 0.55 0.251% * 11.0089% (0.28 0.02 0.02) = 0.184% Distance limit 4.10 A violated in 20 structures by 5.18 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 4.30 +/- 0.09 81.888% * 99.5391% (0.58 10.00 2.60 5.20) = 99.990% kept HN LEU 80 - HN VAL 83 5.57 +/- 0.26 18.010% * 0.0444% (0.26 1.00 0.02 0.02) = 0.010% HN GLN 32 - HN VAL 83 14.11 +/- 0.51 0.067% * 0.1300% (0.75 1.00 0.02 0.02) = 0.000% T HN CYS 53 - HN VAL 83 19.13 +/- 1.35 0.012% * 0.2281% (0.13 10.00 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 16.96 +/- 0.66 0.023% * 0.0584% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.12 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.2, residual support = 6.94: HN SER 82 - HN ALA 84 3.82 +/- 0.07 94.505% * 99.2246% (0.87 4.20 6.94) = 99.978% kept HN GLN 90 - HN ALA 84 6.71 +/- 1.11 5.484% * 0.3743% (0.69 0.02 0.02) = 0.022% HN ILE 103 - HN ALA 84 17.90 +/- 0.52 0.009% * 0.2652% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 23.50 +/- 0.63 0.002% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.32, 8.05, 111.48 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.33, residual support = 13.3: HN ASP- 86 - HN SER 85 2.49 +/- 0.11 99.996% * 97.4563% (0.80 3.33 13.31) = 100.000% kept HN GLN 30 - HN SER 85 16.25 +/- 0.48 0.001% * 0.6334% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 15.35 +/- 0.51 0.002% * 0.2741% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 19.85 +/- 0.40 0.000% * 0.4724% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 24.25 +/- 2.79 0.000% * 0.5303% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 27.88 +/- 1.84 0.000% * 0.6334% (0.87 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.59, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.77, residual support = 20.7: HN ALA 84 - HN SER 85 2.63 +/- 0.06 99.908% * 97.8183% (0.90 3.77 20.73) = 100.000% kept HZ2 TRP 87 - HN SER 85 8.87 +/- 0.14 0.068% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN SER 85 11.02 +/- 1.08 0.021% * 0.1786% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 20.13 +/- 0.47 0.001% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 20.77 +/- 0.73 0.000% * 0.5671% (0.98 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 20.35 +/- 1.69 0.001% * 0.2816% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 23.66 +/- 0.51 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 483 (6.58, 8.05, 111.48 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.6, residual support = 5.2: T HN VAL 83 - HN SER 85 4.30 +/- 0.09 99.967% * 99.9526% (0.87 10.00 2.60 5.20) = 100.000% kept HN CYS 50 - HN SER 85 16.81 +/- 1.34 0.033% * 0.0474% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.33 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.985, support = 3.64, residual support = 18.0: O HA SER 85 - HN SER 85 2.81 +/- 0.03 96.417% * 72.4157% (0.99 3.65 18.07) = 98.872% kept HA ASP- 86 - HN SER 85 4.97 +/- 0.09 3.182% * 24.9785% (0.45 2.79 13.31) = 1.125% kept HB THR 77 - HN SER 85 7.59 +/- 0.95 0.332% * 0.3964% (0.99 0.02 0.02) = 0.002% HA GLU- 79 - HN SER 85 9.79 +/- 0.50 0.057% * 0.2426% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 13.22 +/- 0.38 0.009% * 0.3999% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 17.74 +/- 0.30 0.002% * 0.3783% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 20.81 +/- 1.27 0.001% * 0.1644% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 24.59 +/- 0.54 0.000% * 0.2104% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 20.54 +/- 0.79 0.001% * 0.0700% (0.18 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 33.68 +/- 3.73 0.000% * 0.3990% (1.00 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 28.11 +/- 1.51 0.000% * 0.1501% (0.38 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 32.11 +/- 2.44 0.000% * 0.1947% (0.49 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.557, support = 0.02, residual support = 0.02: HA THR 26 - HN SER 85 16.34 +/- 0.52 12.057% * 23.1039% (0.98 0.02 0.02) = 33.522% kept HA ASN 28 - HN SER 85 13.68 +/- 0.52 35.178% * 5.2476% (0.22 0.02 0.02) = 22.215% kept HA GLU- 25 - HN SER 85 13.83 +/- 0.59 33.069% * 4.1279% (0.18 0.02 0.02) = 16.427% kept HA CYS 53 - HN SER 85 18.43 +/- 1.01 6.356% * 14.2963% (0.61 0.02 0.02) = 10.935% kept HA1 GLY 101 - HN SER 85 19.63 +/- 2.15 4.730% * 13.3446% (0.57 0.02 0.02) = 7.596% kept HA ILE 19 - HN SER 85 20.06 +/- 0.43 3.577% * 8.0401% (0.34 0.02 0.02) = 3.461% kept HA GLU- 114 - HN SER 85 24.28 +/- 0.53 1.148% * 17.1158% (0.73 0.02 0.02) = 2.364% kept HA ALA 34 - HN SER 85 21.96 +/- 0.57 2.049% * 8.8463% (0.38 0.02 0.02) = 2.182% kept HA LEU 115 - HN SER 85 22.47 +/- 0.50 1.836% * 5.8774% (0.25 0.02 0.02) = 1.298% kept Distance limit 3.68 A violated in 20 structures by 7.81 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 13.3: T HN SER 85 - HN ASP- 86 2.49 +/- 0.11 99.992% * 99.7141% (0.99 10.00 3.33 13.31) = 100.000% kept HN THR 94 - HN ASP- 86 12.55 +/- 0.24 0.006% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ASP- 86 16.13 +/- 0.40 0.001% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 18.53 +/- 0.52 0.001% * 0.1762% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 487 (7.69, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.69, residual support = 22.3: HN TRP 87 - HN ASP- 86 2.73 +/- 0.04 99.650% * 98.7385% (0.95 3.69 22.32) = 99.999% kept HE3 TRP 87 - HN ASP- 86 7.02 +/- 0.15 0.350% * 0.1746% (0.31 0.02 22.32) = 0.001% HN GLN 17 - HN ASP- 86 24.08 +/- 0.51 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 26.57 +/- 1.53 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 8.31, 124.24 ppm): 9 chemical-shift based assignments, quality = 0.846, support = 4.03, residual support = 40.1: O HA ASP- 86 - HN ASP- 86 2.73 +/- 0.01 81.111% * 85.9295% (0.87 4.05 40.96) = 97.042% kept O HA SER 85 - HN ASP- 86 3.54 +/- 0.01 17.226% * 12.3224% (0.15 3.27 13.31) = 2.955% kept HA TRP 87 - HN ASP- 86 5.26 +/- 0.03 1.590% * 0.1359% (0.28 0.02 22.32) = 0.003% HB THR 77 - HN ASP- 86 9.24 +/- 0.85 0.065% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 12.73 +/- 0.31 0.008% * 0.0967% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 19.61 +/- 0.34 0.001% * 0.4717% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 27.63 +/- 1.50 0.000% * 0.4512% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 31.65 +/- 2.44 0.000% * 0.4083% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 33.29 +/- 3.64 0.000% * 0.1088% (0.22 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 489 (8.31, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.69, residual support = 22.3: HN ASP- 86 - HN TRP 87 2.73 +/- 0.04 99.991% * 98.4310% (1.00 3.69 22.32) = 100.000% kept HN GLN 30 - HN TRP 87 15.71 +/- 0.38 0.003% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 15.32 +/- 0.42 0.003% * 0.3883% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 16.06 +/- 0.39 0.002% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 21.00 +/- 3.01 0.001% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 27.11 +/- 1.81 0.000% * 0.2813% (0.53 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.33, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 4.12, residual support = 66.3: O HA TRP 87 - HN TRP 87 2.94 +/- 0.00 77.693% * 80.4820% (0.90 4.16 69.26) = 93.706% kept O HA ASP- 86 - HN TRP 87 3.62 +/- 0.01 22.304% * 18.8303% (0.25 3.50 22.32) = 6.294% kept HA LEU 104 - HN TRP 87 17.38 +/- 0.29 0.002% * 0.2964% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 21.76 +/- 0.32 0.000% * 0.1620% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 27.31 +/- 1.51 0.000% * 0.1332% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 31.64 +/- 2.24 0.000% * 0.0961% (0.22 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 491 (7.73, 10.56, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.294, support = 1.89, residual support = 69.3: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.699% * 24.9416% (0.28 1.88 69.26) = 96.531% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.227% * 72.0423% (0.73 2.08 69.26) = 3.466% kept HN TRP 27 - HE1 TRP 87 9.48 +/- 0.51 0.048% * 0.8555% (0.90 0.02 6.24) = 0.002% HN ALA 91 - HE1 TRP 87 10.74 +/- 0.69 0.024% * 0.9455% (0.99 0.02 0.02) = 0.001% HN ALA 61 - HE1 TRP 87 17.93 +/- 0.65 0.001% * 0.9206% (0.97 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 17.50 +/- 0.51 0.001% * 0.2944% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 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 = 6.24: HZ2 TRP 27 - HE1 TRP 87 4.14 +/- 0.18 99.973% * 99.7535% (0.80 2.00 6.24) = 100.000% kept HZ PHE 72 - HE1 TRP 87 16.63 +/- 0.90 0.027% * 0.2465% (0.20 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.15 A, kept. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.309, support = 2.91, residual support = 4.64: O HA TRP 87 - HN ALA 88 3.19 +/- 0.05 29.858% * 75.7875% (0.28 3.09 4.94) = 93.749% kept HA ASP- 86 - HN ALA 88 4.02 +/- 0.07 7.382% * 18.1280% (0.87 0.24 0.02) = 5.544% kept HA SER 85 - HN ALA 88 2.81 +/- 0.06 62.690% * 0.2719% (0.15 0.02 0.02) = 0.706% HB THR 77 - HN ALA 88 9.13 +/- 0.75 0.061% * 0.2719% (0.15 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 88 12.63 +/- 0.34 0.008% * 0.3488% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 18.52 +/- 0.32 0.001% * 1.7008% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 29.39 +/- 1.48 0.000% * 1.6268% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 33.73 +/- 2.26 0.000% * 1.4720% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 35.45 +/- 3.47 0.000% * 0.3924% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.602, support = 0.834, residual support = 15.4: HA TRP 87 - HN ILE 89 4.52 +/- 0.15 86.833% * 67.1081% (0.61 0.86 16.36) = 94.211% kept HA ASP- 86 - HN ILE 89 6.22 +/- 0.18 13.136% * 27.2515% (0.53 0.40 0.02) = 5.788% kept HA LEU 104 - HN ILE 89 18.42 +/- 0.30 0.019% * 2.4324% (0.95 0.02 0.02) = 0.001% HA PHE 59 - HN ILE 89 20.92 +/- 0.25 0.009% * 0.3967% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 27.97 +/- 1.51 0.002% * 1.5596% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 32.50 +/- 2.15 0.001% * 1.2516% (0.49 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.31 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 2.57 +/- 0.52 99.936% * 99.1370% (0.92 6.75 32.29) = 100.000% kept HE3 TRP 87 - HN GLN 90 10.28 +/- 0.29 0.058% * 0.3071% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 15.89 +/- 1.22 0.004% * 0.1930% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 18.49 +/- 0.87 0.001% * 0.3071% (0.97 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 23.45 +/- 1.25 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 1 structures by 0.05 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.37, support = 5.38, residual support = 91.9: O HA GLN 90 - HN GLN 90 2.47 +/- 0.30 96.602% * 37.4057% (0.34 5.49 95.34) = 94.537% kept HA ALA 91 - HN GLN 90 4.84 +/- 0.48 3.385% * 61.6915% (0.87 3.56 32.29) = 5.463% kept HA VAL 107 - HN GLN 90 14.10 +/- 0.73 0.004% * 0.3858% (0.97 0.02 0.02) = 0.000% HA ALA 110 - HN GLN 90 12.97 +/- 0.87 0.007% * 0.1792% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 15.53 +/- 1.19 0.002% * 0.2586% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 18.36 +/- 0.89 0.001% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 497 (6.79, 7.39, 112.01 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.0, residual support = 95.3: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 98.1366% (0.92 10.00 1.00 95.34) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 27.39 +/- 2.40 0.000% * 1.7760% (0.83 10.00 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 29.54 +/- 1.68 0.000% * 0.0874% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 498 (7.38, 6.80, 112.00 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 1.0, residual support = 95.3: O HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.976% * 94.3291% (0.76 1.00 95.34) = 100.000% kept HD21 ASN 35 - HE22 GLN 32 7.75 +/- 1.03 0.023% * 0.6127% (0.25 0.02 7.40) = 0.000% HD1 TRP 49 - HE22 GLN 90 12.44 +/- 1.21 0.001% * 0.3809% (0.15 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 19.83 +/- 2.21 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 18.18 +/- 1.20 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 26.05 +/- 1.86 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 90 21.67 +/- 1.00 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 27.39 +/- 2.40 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 28.35 +/- 1.77 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 30.14 +/- 0.98 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 31.29 +/- 1.20 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 34.40 +/- 1.01 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 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 2.57 +/- 0.52 99.786% * 99.6698% (0.95 10.00 6.75 32.29) = 100.000% kept HN GLY 109 - HN ALA 91 8.43 +/- 0.78 0.120% * 0.0554% (0.53 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 12.14 +/- 0.72 0.026% * 0.0235% (0.22 1.00 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 15.89 +/- 1.22 0.004% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 10.13 +/- 0.73 0.061% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 19.18 +/- 1.10 0.001% * 0.1054% (1.00 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 19.20 +/- 0.51 0.001% * 0.0130% (0.12 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 21.10 +/- 0.46 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 1 structures by 0.07 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.163, support = 0.02, residual support = 15.7: HA LEU 73 - HN TRP 27 8.90 +/- 0.49 97.922% * 10.9973% (0.08 0.02 18.38) = 85.343% kept HA LEU 73 - HN ALA 91 17.12 +/- 0.96 2.078% * 89.0027% (0.65 0.02 0.02) = 14.657% kept Distance limit 4.21 A violated in 20 structures by 4.66 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.826, support = 3.45, residual support = 29.9: O HA ALA 91 - HN ALA 91 2.91 +/- 0.03 42.668% * 83.4668% (1.00 3.12 14.20) = 80.473% kept O HA TRP 27 - HN TRP 27 2.77 +/- 0.03 57.308% * 15.0790% (0.12 4.81 94.47) = 19.527% kept HA VAL 107 - HN ALA 91 13.31 +/- 0.97 0.005% * 0.5072% (0.95 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 11.61 +/- 0.63 0.011% * 0.0939% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 13.39 +/- 1.27 0.005% * 0.1829% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.18 +/- 0.93 0.001% * 0.5072% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 18.78 +/- 1.49 0.001% * 0.0661% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.68 +/- 0.36 0.000% * 0.0627% (0.12 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 21.87 +/- 0.35 0.000% * 0.0116% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.60 +/- 0.89 0.000% * 0.0226% (0.04 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 502 (7.73, 8.46, 118.59 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.55, residual support = 14.2: HN ALA 91 - HN MET 92 4.03 +/- 0.48 99.544% * 98.2272% (0.99 3.55 14.20) = 99.999% kept HD1 TRP 87 - HN MET 92 10.51 +/- 1.49 0.341% * 0.1553% (0.28 0.02 0.02) = 0.001% HE3 TRP 87 - HN MET 92 13.43 +/- 0.87 0.076% * 0.4055% (0.73 0.02 0.02) = 0.000% HN ALA 61 - HN MET 92 16.05 +/- 0.66 0.028% * 0.5389% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN MET 92 19.10 +/- 1.74 0.009% * 0.5008% (0.90 0.02 0.02) = 0.000% HN THR 39 - HN MET 92 26.74 +/- 1.01 0.001% * 0.1724% (0.31 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 503 (4.88, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.52, residual support = 63.8: O HA MET 92 - HN MET 92 2.76 +/- 0.05 99.694% * 96.4866% (0.25 4.52 63.85) = 99.999% kept HA PHE 45 - HN MET 92 8.64 +/- 1.68 0.305% * 0.4273% (0.25 0.02 0.02) = 0.001% HA VAL 41 - HN MET 92 19.87 +/- 1.01 0.001% * 1.3723% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 22.58 +/- 0.63 0.000% * 1.7138% (1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.50, 8.46, 118.59 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 3.55, residual support = 14.2: O HA ALA 91 - HN MET 92 2.63 +/- 0.21 99.914% * 98.2734% (0.80 3.55 14.20) = 100.000% kept HA PRO 52 - HN MET 92 10.23 +/- 1.14 0.043% * 0.4750% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 11.53 +/- 0.71 0.019% * 0.4474% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 11.58 +/- 1.39 0.023% * 0.1369% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 18.25 +/- 1.67 0.001% * 0.6674% (0.97 0.02 0.02) = 0.000% Distance limit 2.97 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 = 27.0: T HN PHE 45 - HN THR 94 2.78 +/- 0.13 98.851% * 99.8946% (0.95 10.00 3.30 27.01) = 99.999% kept HN ALA 110 - HN THR 94 5.91 +/- 0.21 1.149% * 0.1054% (1.00 1.00 0.02 0.02) = 0.001% Distance limit 4.04 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 8.30 +/- 0.13 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.14 A violated in 20 structures by 4.16 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 = 15.6: O HA PRO 93 - HN THR 94 2.15 +/- 0.00 99.968% * 99.5669% (0.22 4.09 15.61) = 100.000% kept HA ASP- 76 - HN THR 94 8.29 +/- 0.41 0.032% * 0.4331% (0.20 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 508 (4.91, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 5.98 +/- 0.07 83.709% * 54.6147% (1.00 0.02 0.02) = 89.479% kept HA LYS+ 74 - HN THR 94 7.92 +/- 0.40 16.134% * 33.1992% (0.61 0.02 0.02) = 10.484% kept HA HIS 122 - HN THR 94 17.13 +/- 0.71 0.157% * 12.1862% (0.22 0.02 0.02) = 0.037% Distance limit 3.58 A violated in 20 structures by 2.22 A, eliminated. Peak unassigned. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 40.8: HN VAL 107 - HN PHE 95 2.43 +/- 0.14 99.998% * 99.0525% (0.97 2.00 40.79) = 100.000% kept HN GLY 51 - HN PHE 95 14.57 +/- 0.56 0.002% * 0.9475% (0.92 0.02 0.02) = 0.000% Distance limit 3.78 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 = 73.6: QD PHE 95 - HN PHE 95 2.44 +/- 0.45 99.918% * 99.3386% (0.87 3.87 73.55) = 100.000% kept HN ALA 47 - HN PHE 95 11.31 +/- 0.43 0.022% * 0.5137% (0.87 0.02 0.02) = 0.000% QE PHE 72 - HN PHE 95 9.24 +/- 1.00 0.060% * 0.1477% (0.25 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.34, residual support = 73.6: O HA PHE 95 - HN PHE 95 2.93 +/- 0.00 100.000% *100.0000% (1.00 4.34 73.55) = 100.000% kept Distance limit 4.08 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 = 14.6: O HA THR 94 - HN PHE 95 2.35 +/- 0.08 99.959% * 99.0684% (0.65 3.16 14.61) = 100.000% kept HA LYS+ 74 - HN PHE 95 10.09 +/- 0.33 0.017% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.46 +/- 0.13 0.024% * 0.1916% (0.20 0.02 0.02) = 0.000% Distance limit 3.15 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 2.97 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 2.91 +/- 0.00 99.540% * 99.9026% (0.94 4.09 115.56) = 100.000% kept HA PHE 72 - HN MET 96 7.19 +/- 0.31 0.460% * 0.0974% (0.19 0.02 0.02) = 0.000% Distance limit 3.73 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 = 55.8: T HN ASP- 105 - HN PHE 97 3.68 +/- 0.20 99.962% * 99.9802% (1.00 10.00 4.20 55.79) = 100.000% kept HN ALA 88 - HN PHE 97 13.86 +/- 0.32 0.038% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.05 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 3.13 +/- 0.25 99.701% * 98.9939% (0.80 4.10 62.65) = 99.998% kept HZ3 TRP 87 - HN PHE 97 8.40 +/- 0.41 0.298% * 0.5232% (0.87 0.02 0.02) = 0.002% HE3 TRP 49 - HN PHE 97 21.15 +/- 1.53 0.001% * 0.4829% (0.80 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.5, residual support = 8.39: HA LYS+ 106 - HN PHE 97 3.72 +/- 0.13 100.000% *100.0000% (0.98 2.50 8.39) = 100.000% kept Distance limit 4.11 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 2.21 +/- 0.01 99.983% * 99.9343% (0.99 6.07 46.12) = 100.000% kept HA PHE 72 - HN PHE 97 9.36 +/- 0.25 0.017% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 2.93 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 = 5.35, residual support = 30.5: T HN VAL 41 - HN LEU 98 3.12 +/- 0.16 100.000% *100.0000% (0.69 10.00 5.35 30.54) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.21, residual support = 82.0: O HA LEU 98 - HN LEU 98 2.94 +/- 0.00 100.000% *100.0000% (0.80 5.21 82.05) = 100.000% kept Distance limit 3.97 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 = 3.49, residual support = 11.1: O HA PHE 97 - HN LEU 98 2.19 +/- 0.00 100.000% *100.0000% (0.98 3.49 11.06) = 100.000% kept Distance limit 2.97 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 = 0.471, support = 1.38, residual support = 3.36: HA VAL 42 - HN LEU 98 3.52 +/- 0.23 88.184% * 23.2631% (0.45 0.94 0.68) = 71.036% kept HA LEU 40 - HN LEU 98 4.98 +/- 0.16 11.753% * 71.1635% (0.53 2.46 9.94) = 28.962% kept HA SER 37 - HN LEU 98 14.07 +/- 0.14 0.023% * 1.0629% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 15.48 +/- 0.72 0.013% * 1.0629% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 16.44 +/- 0.34 0.009% * 1.0916% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 15.95 +/- 1.02 0.011% * 0.7997% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 18.15 +/- 0.42 0.005% * 0.7565% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 21.26 +/- 1.94 0.002% * 0.7997% (0.73 0.02 0.02) = 0.000% Distance limit 4.21 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 = 0.651, residual support = 1.3: HN LYS+ 102 - HN LYS+ 99 2.78 +/- 0.81 98.151% * 94.0770% (0.95 0.65 1.30) = 99.989% kept HN ASP- 105 - HN LYS+ 99 6.63 +/- 0.13 1.462% * 0.5346% (0.18 0.02 0.02) = 0.008% HN THR 39 - HN LYS+ 99 10.13 +/- 0.34 0.104% * 1.1457% (0.38 0.02 0.02) = 0.001% HN GLU- 36 - HN LYS+ 99 12.66 +/- 0.44 0.031% * 2.4444% (0.80 0.02 0.02) = 0.001% HN GLU- 36 - HN GLN 30 9.28 +/- 0.12 0.179% * 0.1606% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 14.99 +/- 0.37 0.010% * 1.2550% (0.41 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 11.73 +/- 0.18 0.044% * 0.0753% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 13.98 +/- 0.44 0.015% * 0.0825% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 17.04 +/- 1.49 0.003% * 0.1897% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 18.70 +/- 0.31 0.003% * 0.0351% (0.01 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.18 A, kept. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.0, residual support = 15.9: O HA LEU 98 - HN LYS+ 99 2.25 +/- 0.01 99.999% * 99.9672% (0.99 4.00 15.92) = 100.000% kept HA LEU 98 - HN GLN 30 15.11 +/- 0.36 0.001% * 0.0328% (0.07 0.02 0.02) = 0.000% Distance limit 2.80 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 = 176.8: O HA LYS+ 99 - HN LYS+ 99 2.93 +/- 0.01 99.843% * 98.1894% (0.80 5.12 176.78) = 100.000% kept HA ASN 35 - HN LYS+ 99 9.45 +/- 0.46 0.093% * 0.3098% (0.65 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 10.75 +/- 0.15 0.041% * 0.0204% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 99 16.49 +/- 1.14 0.003% * 0.2331% (0.49 0.02 0.02) = 0.000% HA TRP 87 - HN LYS+ 99 14.75 +/- 0.46 0.006% * 0.0739% (0.15 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 18.56 +/- 0.29 0.002% * 0.2904% (0.61 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 22.54 +/- 0.49 0.000% * 0.4778% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 20.79 +/- 0.40 0.001% * 0.2904% (0.61 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 14.68 +/- 0.37 0.006% * 0.0252% (0.05 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 17.24 +/- 0.39 0.002% * 0.0049% (0.01 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 21.85 +/- 0.43 0.001% * 0.0191% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 22.72 +/- 0.40 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 24.55 +/- 1.37 0.000% * 0.0153% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 29.86 +/- 0.50 0.000% * 0.0314% (0.07 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 526 (8.85, 10.11, 128.03 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.61, residual support = 14.9: T HN GLY 101 - HN GLU- 100 3.12 +/- 0.51 97.728% * 99.9864% (1.00 10.00 3.61 14.95) = 100.000% kept HN LEU 40 - HN GLU- 100 6.20 +/- 0.81 2.272% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.80 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 = 6.82, residual support = 40.4: O HA LYS+ 99 - HN GLU- 100 2.18 +/- 0.00 95.477% * 98.8242% (0.99 6.82 40.41) = 99.997% kept HA LEU 40 - HN GLU- 100 4.09 +/- 0.69 4.247% * 0.0578% (0.20 0.02 0.02) = 0.003% HA ASN 35 - HN GLU- 100 5.95 +/- 0.50 0.275% * 0.2697% (0.92 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 100 17.38 +/- 1.32 0.000% * 0.2340% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 23.14 +/- 0.43 0.000% * 0.2621% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 20.40 +/- 0.49 0.000% * 0.0902% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 25.64 +/- 0.53 0.000% * 0.2621% (0.90 0.02 0.02) = 0.000% Distance limit 3.08 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 2.69 +/- 0.77 99.771% * 98.8243% (0.95 3.13 12.53) = 99.999% kept HN GLU- 36 - HN GLY 101 10.82 +/- 0.80 0.045% * 0.5342% (0.80 0.02 0.02) = 0.000% HN THR 39 - HN GLY 101 9.26 +/- 1.06 0.093% * 0.2504% (0.38 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 9.92 +/- 0.29 0.086% * 0.1168% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 15.73 +/- 0.68 0.005% * 0.2743% (0.41 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.652, residual support = 1.3: HN LYS+ 99 - HN LYS+ 102 2.78 +/- 0.81 99.938% * 93.0563% (0.98 0.65 1.30) = 99.999% kept HE1 HIS 122 - HN LYS+ 102 14.56 +/- 3.67 0.031% * 2.7567% (0.95 0.02 0.02) = 0.001% HN ASN 35 - HN LYS+ 102 11.80 +/- 1.38 0.025% * 0.4496% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 17.04 +/- 1.49 0.003% * 0.7266% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 18.18 +/- 0.95 0.002% * 0.5767% (0.20 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 25.06 +/- 2.38 0.000% * 2.4341% (0.84 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.13 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 2.69 +/- 0.77 99.954% * 99.9864% (1.00 10.00 3.13 12.53) = 100.000% kept HN LEU 40 - HN LYS+ 102 10.19 +/- 1.28 0.046% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.09 A, kept. Peak 532 (10.10, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.61, residual support = 14.9: T HN GLU- 100 - HN GLY 101 3.12 +/- 0.51 100.000% *100.0000% (0.80 10.00 3.61 14.95) = 100.000% kept Distance limit 3.95 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 = 0.991, support = 1.43, residual support = 1.43: HA LYS+ 99 - HN GLY 101 3.92 +/- 0.63 91.729% * 94.6250% (0.99 1.43 1.43) = 99.947% kept HA ASN 35 - HN GLY 101 7.37 +/- 0.73 2.496% * 1.2330% (0.92 0.02 0.02) = 0.035% HA LEU 40 - HN GLY 101 6.42 +/- 1.19 5.758% * 0.2643% (0.20 0.02 0.02) = 0.018% HA LEU 123 - HN GLY 101 19.20 +/- 1.32 0.009% * 1.0695% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 23.54 +/- 0.77 0.002% * 1.1979% (0.90 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 25.78 +/- 0.70 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 21.41 +/- 0.87 0.004% * 0.4123% (0.31 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.08 A, kept. Peak 534 (4.14, 8.85, 104.25 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 2.86, residual support = 15.4: O HA1 GLY 101 - HN GLY 101 2.50 +/- 0.17 99.960% * 96.7496% (1.00 2.86 15.44) = 100.000% kept HA ALA 34 - HN GLY 101 9.74 +/- 1.13 0.033% * 0.6546% (0.97 0.02 0.02) = 0.000% HA ASN 28 - HN GLY 101 12.97 +/- 0.75 0.005% * 0.5666% (0.84 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 18.50 +/- 0.88 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 19.86 +/- 0.73 0.000% * 0.5884% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 21.66 +/- 0.77 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 19.19 +/- 1.59 0.001% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 27.69 +/- 1.17 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.63 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 = 6.57, residual support = 39.4: HN LEU 104 - HN ILE 103 4.63 +/- 0.03 99.950% * 99.3906% (0.49 6.57 39.44) = 100.000% kept HN PHE 72 - HN ILE 103 16.49 +/- 0.38 0.050% * 0.6094% (0.98 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.39 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 2.30 +/- 0.12 99.999% * 99.2670% (0.97 5.98 22.58) = 100.000% kept HA1 GLY 109 - HN ILE 103 18.67 +/- 0.43 0.000% * 0.1173% (0.34 0.02 0.02) = 0.000% HA CYS 21 - HN ILE 103 21.43 +/- 0.48 0.000% * 0.2362% (0.69 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 21.66 +/- 0.50 0.000% * 0.1061% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 24.63 +/- 0.88 0.000% * 0.1061% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 28.41 +/- 0.62 0.000% * 0.1674% (0.49 0.02 0.02) = 0.000% Distance limit 2.99 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 = 7.01, residual support = 135.8: O HA ILE 103 - HN ILE 103 2.79 +/- 0.06 99.979% * 98.0041% (0.98 7.01 135.79) = 100.000% kept HA THR 39 - HN ILE 103 13.99 +/- 0.54 0.007% * 0.2384% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 14.20 +/- 0.60 0.006% * 0.2476% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 17.70 +/- 0.40 0.002% * 0.2635% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 14.51 +/- 0.42 0.005% * 0.0565% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 20.73 +/- 0.89 0.001% * 0.2635% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 24.61 +/- 0.61 0.000% * 0.2560% (0.90 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 21.92 +/- 0.55 0.000% * 0.1173% (0.41 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 28.14 +/- 0.81 0.000% * 0.2073% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 33.38 +/- 2.46 0.000% * 0.2384% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 26.88 +/- 1.37 0.000% * 0.0440% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 31.29 +/- 2.05 0.000% * 0.0635% (0.22 0.02 0.02) = 0.000% Distance limit 3.86 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 = 7.19, residual support = 41.7: T HN ASP- 105 - HN LEU 104 2.43 +/- 0.16 99.999% * 99.9802% (1.00 10.00 7.19 41.72) = 100.000% kept HN ALA 88 - HN LEU 104 16.28 +/- 0.33 0.001% * 0.0198% (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 539 (5.50, 9.38, 128.74 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.59, residual support = 5.69: HA LEU 98 - HN LEU 104 3.25 +/- 0.19 100.000% *100.0000% (0.80 2.59 5.69) = 100.000% kept Distance limit 3.70 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 = 6.59, residual support = 39.4: O HA ILE 103 - HN LEU 104 2.27 +/- 0.06 99.989% * 97.8009% (0.95 6.59 39.44) = 100.000% kept HA ASP- 44 - HN LEU 104 11.76 +/- 0.43 0.005% * 0.3137% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 12.31 +/- 0.30 0.004% * 0.1651% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 16.52 +/- 0.38 0.001% * 0.1407% (0.45 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 18.94 +/- 0.34 0.000% * 0.3110% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 20.06 +/- 0.78 0.000% * 0.3110% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 18.34 +/- 0.45 0.000% * 0.0549% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 24.25 +/- 0.54 0.000% * 0.1903% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 24.24 +/- 1.19 0.000% * 0.1177% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 25.57 +/- 0.63 0.000% * 0.1290% (0.41 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 31.19 +/- 2.23 0.000% * 0.3130% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 29.03 +/- 1.66 0.000% * 0.1527% (0.49 0.02 0.02) = 0.000% Distance limit 2.86 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 = 55.8: T HN PHE 97 - HN ASP- 105 3.68 +/- 0.20 99.920% * 99.7623% (0.73 10.00 4.20 55.79) = 100.000% kept HN LEU 115 - HN ASP- 105 12.66 +/- 0.32 0.064% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 15.98 +/- 0.48 0.016% * 0.0382% (0.28 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 29.28 +/- 1.76 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.05 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.19, residual support = 41.7: T HN LEU 104 - HN ASP- 105 2.43 +/- 0.16 99.997% * 99.9822% (0.87 10.00 7.19 41.72) = 100.000% kept HN PHE 72 - HN ASP- 105 13.60 +/- 0.36 0.003% * 0.0178% (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 543 (5.63, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 5.19, residual support = 136.1: O HA LYS+ 106 - HN LYS+ 106 2.89 +/- 0.01 100.000% *100.0000% (0.95 5.19 136.06) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 544 (4.80, 8.97, 118.18 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.48, residual support = 19.6: O HA ASP- 105 - HN LYS+ 106 2.50 +/- 0.02 99.999% * 98.2532% (0.92 3.48 19.60) = 100.000% kept HA LEU 80 - HN LYS+ 106 21.91 +/- 0.60 0.000% * 0.5780% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 25.24 +/- 0.39 0.000% * 0.6097% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 23.84 +/- 0.68 0.000% * 0.3706% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 22.58 +/- 0.55 0.000% * 0.1886% (0.31 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 545 (4.80, 7.80, 116.22 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.4, residual support = 41.6: O HA ASP- 105 - HN ASP- 105 2.91 +/- 0.02 99.998% * 98.6131% (0.92 4.40 41.56) = 100.000% kept HA LEU 80 - HN ASP- 105 21.71 +/- 0.65 0.001% * 0.4589% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 23.97 +/- 0.33 0.000% * 0.4840% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 22.99 +/- 0.62 0.000% * 0.2942% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 23.73 +/- 0.60 0.000% * 0.1497% (0.31 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.4, support = 5.74, residual support = 34.4: O HA LEU 104 - HN ASP- 105 3.63 +/- 0.01 79.263% * 50.7868% (0.34 6.38 41.72) = 80.857% kept HA ILE 103 - HN ASP- 105 4.57 +/- 0.20 20.585% * 46.2961% (0.65 3.07 3.61) = 19.142% kept HA ASP- 44 - HN ASP- 105 11.10 +/- 0.38 0.100% * 0.3900% (0.84 0.02 0.02) = 0.001% HA THR 39 - HN ASP- 105 13.10 +/- 0.28 0.036% * 0.1039% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 105 17.69 +/- 0.36 0.006% * 0.3738% (0.80 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 19.59 +/- 0.33 0.003% * 0.3568% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 19.84 +/- 0.74 0.003% * 0.3568% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 23.97 +/- 1.13 0.001% * 0.3390% (0.73 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 28.98 +/- 1.56 0.000% * 0.3900% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 24.42 +/- 0.52 0.001% * 0.1298% (0.28 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 31.16 +/- 2.19 0.000% * 0.4050% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.10 +/- 0.60 0.001% * 0.0720% (0.15 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.75, residual support = 0.75: QD PHE 97 - HN VAL 107 4.19 +/- 0.21 99.771% * 97.0873% (0.87 0.75 0.75) = 99.995% kept HZ3 TRP 87 - HN VAL 107 11.86 +/- 0.41 0.205% * 2.3899% (0.80 0.02 0.02) = 0.005% HE3 TRP 49 - HN VAL 107 17.33 +/- 1.47 0.024% * 0.5227% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.06 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.28, residual support = 25.3: O HA LYS+ 106 - HN VAL 107 2.18 +/- 0.00 100.000% *100.0000% (0.98 4.28 25.33) = 100.000% kept Distance limit 2.99 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 99.666% * 98.5976% (0.95 3.66 55.06) = 100.000% kept HA ALA 110 - HN VAL 107 7.71 +/- 0.29 0.313% * 0.0998% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 13.53 +/- 0.43 0.011% * 0.5688% (1.00 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 16.77 +/- 0.27 0.003% * 0.5393% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 14.61 +/- 0.95 0.007% * 0.1945% (0.34 0.02 0.02) = 0.000% Distance limit 3.88 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 = 5.48, residual support = 55.8: QD PHE 97 - HN ASP- 105 3.37 +/- 0.34 99.910% * 99.5911% (0.87 5.48 55.79) = 100.000% kept HZ3 TRP 87 - HN ASP- 105 11.12 +/- 0.51 0.089% * 0.3355% (0.80 0.02 0.02) = 0.000% HE3 TRP 49 - HN ASP- 105 23.73 +/- 1.49 0.001% * 0.0734% (0.18 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.266, support = 0.02, residual support = 0.02: HA THR 94 - HN GLY 109 3.96 +/- 0.24 91.727% * 19.2756% (0.26 0.02 0.02) = 89.316% kept HA MET 92 - HN GLY 109 5.99 +/- 0.38 8.210% * 25.3346% (0.34 0.02 0.02) = 10.508% kept HA LYS+ 74 - HN GLY 109 13.40 +/- 0.60 0.063% * 55.3898% (0.74 0.02 0.02) = 0.176% Distance limit 4.19 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 = 0.451, support = 2.37, residual support = 8.39: O HA VAL 108 - HN GLY 109 2.27 +/- 0.03 81.438% * 35.1271% (0.34 2.49 8.15) = 71.102% kept O HA1 GLY 109 - HN GLY 109 2.90 +/- 0.06 18.540% * 62.7095% (0.73 2.07 8.99) = 28.898% kept HA CYS 50 - HN GLY 109 9.67 +/- 0.69 0.015% * 0.6161% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 11.85 +/- 0.67 0.004% * 0.3559% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 13.92 +/- 0.86 0.002% * 0.5452% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 20.13 +/- 0.69 0.000% * 0.4318% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 19.30 +/- 0.29 0.000% * 0.2144% (0.26 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 553 (7.59, 8.75, 122.21 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.04, residual support = 9.11: HN LYS+ 111 - HN ALA 110 3.32 +/- 0.31 98.582% * 97.3095% (0.90 3.04 9.11) = 99.990% kept HN ILE 56 - HN ALA 110 6.94 +/- 0.54 1.376% * 0.6994% (0.98 0.02 6.87) = 0.010% HN LEU 63 - HN ALA 110 13.34 +/- 0.34 0.025% * 0.6587% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 16.34 +/- 0.51 0.008% * 0.6399% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 16.76 +/- 0.50 0.007% * 0.1250% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 21.54 +/- 0.37 0.002% * 0.2202% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 28.92 +/- 1.13 0.000% * 0.3473% (0.49 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.732, support = 1.67, residual support = 3.87: O HA1 GLY 109 - HN ALA 110 3.57 +/- 0.03 47.587% * 61.3442% (0.69 2.07 6.19) = 60.555% kept HA VAL 108 - HN ALA 110 3.55 +/- 0.35 52.085% * 36.5045% (0.80 1.06 0.31) = 39.441% kept HA CYS 50 - HN ALA 110 8.87 +/- 0.74 0.265% * 0.6273% (0.73 0.02 0.02) = 0.003% HA ALA 47 - HN ALA 110 11.78 +/- 0.58 0.041% * 0.7748% (0.90 0.02 0.02) = 0.001% HA TRP 49 - HN ALA 110 13.25 +/- 0.87 0.022% * 0.4545% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 19.95 +/- 0.63 0.002% * 0.2947% (0.34 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.01 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 2.31 +/- 0.08 99.639% * 88.1192% (0.18 2.74 9.58) = 99.988% kept HA VAL 107 - HN ALA 110 6.35 +/- 0.33 0.237% * 3.4786% (0.95 0.02 0.02) = 0.009% HA PRO 52 - HN ALA 110 7.90 +/- 1.12 0.096% * 1.2544% (0.34 0.02 0.02) = 0.001% HA ALA 91 - HN ALA 110 9.39 +/- 0.79 0.027% * 3.6692% (1.00 0.02 0.02) = 0.001% HA TRP 27 - HN ALA 110 19.81 +/- 0.35 0.000% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.60 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 = 5.35, residual support = 24.8: T HN LYS+ 112 - HN LYS+ 111 4.35 +/- 0.12 99.842% * 99.8172% (0.99 10.00 5.35 24.83) = 100.000% kept HN THR 46 - HN LYS+ 111 13.50 +/- 0.29 0.113% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 17.74 +/- 0.43 0.022% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 17.70 +/- 0.49 0.023% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 35.82 +/- 3.41 0.000% * 0.0903% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 3 structures by 0.44 A, kept. Peak 557 (8.75, 7.58, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.04, residual support = 9.11: T HN ALA 110 - HN LYS+ 111 3.32 +/- 0.31 99.902% * 99.9053% (1.00 10.00 3.04 9.11) = 100.000% kept HN PHE 45 - HN LYS+ 111 10.81 +/- 0.26 0.098% * 0.0947% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.796, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 11.40 +/- 0.59 43.371% * 58.2608% (1.00 0.02 0.02) = 68.099% kept HD2 HIS 122 - HN LYS+ 111 12.17 +/- 0.59 29.261% * 21.8659% (0.38 0.02 0.02) = 17.243% kept HE22 GLN 116 - HN LYS+ 111 12.40 +/- 0.82 27.369% * 19.8732% (0.34 0.02 0.02) = 14.658% kept Distance limit 4.26 A violated in 20 structures by 5.61 A, eliminated. Peak unassigned. Peak 559 (4.48, 7.58, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 9.11: O HA ALA 110 - HN LYS+ 111 2.67 +/- 0.25 98.452% * 95.7596% (0.45 3.04 9.11) = 99.979% kept HA VAL 107 - HN LYS+ 111 5.55 +/- 0.54 1.428% * 1.3558% (0.97 0.02 0.02) = 0.021% HA PHE 55 - HN LYS+ 111 9.24 +/- 0.67 0.101% * 0.2780% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 111 12.46 +/- 0.94 0.015% * 1.2186% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 15.69 +/- 0.81 0.003% * 0.4792% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 21.89 +/- 0.40 0.000% * 0.9088% (0.65 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 1 structures by 0.03 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.1, residual support = 24.8: O HA LYS+ 111 - HN LYS+ 112 2.21 +/- 0.08 99.983% * 99.4597% (0.53 7.10 24.83) = 100.000% kept HA VAL 108 - HN LYS+ 112 9.47 +/- 0.26 0.016% * 0.3016% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 17.31 +/- 0.49 0.000% * 0.2388% (0.45 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 561 (8.17, 8.43, 117.70 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 3.81, residual support = 20.1: T HN GLU- 114 - HN ASP- 113 2.63 +/- 0.16 96.028% * 99.7300% (0.81 10.00 3.82 20.10) = 99.996% kept HN GLN 116 - HN ASP- 113 4.57 +/- 0.26 3.759% * 0.0946% (0.76 1.00 0.02 1.50) = 0.004% HN THR 118 - HN ASP- 113 7.47 +/- 0.20 0.199% * 0.0682% (0.55 1.00 0.02 0.02) = 0.000% HN PHE 60 - HN ASP- 113 11.73 +/- 0.29 0.013% * 0.0433% (0.35 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 22.59 +/- 0.63 0.000% * 0.0639% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 562 (8.43, 8.16, 121.97 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.82, residual support = 20.1: T HN ASP- 113 - HN GLU- 114 2.63 +/- 0.16 100.000% *100.0000% (1.00 10.00 3.82 20.10) = 100.000% kept Distance limit 2.92 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 = 0.957, support = 3.59, residual support = 37.9: O HA GLU- 114 - HN GLU- 114 2.80 +/- 0.03 97.401% * 58.2546% (0.97 3.57 38.29) = 98.190% kept HA LEU 115 - HN GLU- 114 5.14 +/- 0.11 2.574% * 40.6302% (0.53 4.56 16.49) = 1.810% kept HA CYS 53 - HN GLU- 114 11.36 +/- 0.79 0.025% * 0.1044% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 24.34 +/- 0.95 0.000% * 0.2935% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 26.00 +/- 0.64 0.000% * 0.2324% (0.69 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 29.50 +/- 0.58 0.000% * 0.3201% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 27.10 +/- 0.58 0.000% * 0.1647% (0.49 0.02 0.02) = 0.000% Distance limit 3.25 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 = 5.07: HA LYS+ 111 - HN ASP- 113 3.64 +/- 0.19 99.617% * 99.1603% (0.74 2.08 5.07) = 99.999% kept HA PRO 52 - HN ASP- 113 10.86 +/- 0.78 0.169% * 0.3741% (0.29 0.02 0.02) = 0.001% HA VAL 108 - HN ASP- 113 10.34 +/- 0.24 0.210% * 0.2735% (0.21 0.02 0.02) = 0.001% HA ALA 47 - HN ASP- 113 19.59 +/- 0.40 0.004% * 0.1921% (0.15 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 565 (4.37, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 3.19, residual support = 13.6: O HA ASP- 113 - HN ASP- 113 2.77 +/- 0.06 99.835% * 97.9700% (0.85 3.19 13.58) = 99.999% kept HA ILE 56 - HN ASP- 113 8.47 +/- 0.29 0.127% * 0.3729% (0.52 0.02 0.02) = 0.000% HA PHE 59 - HN ASP- 113 10.49 +/- 0.48 0.036% * 0.3729% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 17.31 +/- 0.30 0.002% * 0.2993% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 23.78 +/- 0.39 0.000% * 0.4923% (0.68 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 22.11 +/- 0.38 0.000% * 0.0949% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 29.92 +/- 0.62 0.000% * 0.3977% (0.55 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.933, support = 7.68, residual support = 89.6: T HN GLN 116 - HN LEU 115 2.67 +/- 0.12 44.611% * 85.2796% (0.99 10.00 8.18 104.46) = 83.067% kept HN GLU- 114 - HN LEU 115 2.59 +/- 0.12 53.339% * 14.5361% (0.65 1.00 5.22 16.49) = 16.929% kept HN THR 118 - HN LEU 115 4.47 +/- 0.16 2.017% * 0.0814% (0.95 1.00 0.02 0.11) = 0.004% HN PHE 60 - HN LEU 115 8.87 +/- 0.39 0.033% * 0.0658% (0.76 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 18.73 +/- 0.71 0.000% * 0.0239% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 24.63 +/- 0.95 0.000% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 567 (8.39, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 8.18, residual support = 104.5: T HN LEU 115 - HN GLN 116 2.67 +/- 0.12 99.996% * 99.8619% (0.98 10.00 8.18 104.46) = 100.000% kept HN PHE 97 - HN GLN 116 14.35 +/- 0.39 0.004% * 0.0999% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 31.94 +/- 2.47 0.000% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 568 (8.67, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.65, residual support = 27.5: T HN SER 117 - HN GLN 116 2.85 +/- 0.07 99.999% * 99.8966% (0.97 10.00 5.65 27.50) = 100.000% kept HN GLY 16 - HN GLN 116 20.75 +/- 0.80 0.001% * 0.0829% (0.80 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 27.88 +/- 0.67 0.000% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 569 (8.18, 8.66, 115.11 ppm): 6 chemical-shift based assignments, quality = 0.964, support = 4.06, residual support = 14.7: T HN THR 118 - HN SER 117 2.62 +/- 0.10 60.623% * 48.6147% (0.95 10.00 3.03 6.40) = 60.571% kept T HN GLN 116 - HN SER 117 2.85 +/- 0.07 37.663% * 50.9371% (0.99 10.00 5.65 27.50) = 39.428% kept HN GLU- 114 - HN SER 117 4.78 +/- 0.19 1.703% * 0.0332% (0.65 1.00 0.02 0.72) = 0.001% T HN PHE 60 - HN SER 117 11.09 +/- 0.38 0.011% * 0.3928% (0.76 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 19.21 +/- 0.75 0.000% * 0.0143% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 25.50 +/- 0.94 0.000% * 0.0079% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 570 (6.84, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.59, residual support = 123.4: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.994% * 98.5784% (0.95 2.59 123.42) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 8.94 +/- 0.83 0.006% * 0.7754% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 17.72 +/- 1.12 0.000% * 0.4227% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 21.37 +/- 1.98 0.000% * 0.2234% (0.28 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 571 (7.42, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 2.59, residual support = 123.4: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.914% * 99.7477% (0.90 10.00 2.59 123.42) = 100.000% kept HN ALA 120 - HE22 GLN 116 6.11 +/- 0.99 0.083% * 0.1090% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 116 12.20 +/- 1.73 0.001% * 0.0929% (0.84 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 116 12.51 +/- 1.32 0.001% * 0.0195% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 28.95 +/- 1.75 0.000% * 0.0309% (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 572 (4.37, 8.17, 116.99 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 0.749, residual support = 1.5: HA ASP- 113 - HN GLN 116 3.69 +/- 0.24 95.122% * 91.8913% (1.00 0.75 1.50) = 99.917% kept HA PHE 59 - HN GLN 116 6.84 +/- 0.66 2.975% * 1.4896% (0.61 0.02 0.02) = 0.051% HA ILE 56 - HN GLN 116 7.38 +/- 0.47 1.838% * 1.4896% (0.61 0.02 0.02) = 0.031% HA LEU 123 - HN GLN 116 12.89 +/- 0.36 0.058% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 20.64 +/- 0.46 0.003% * 1.9665% (0.80 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 26.79 +/- 0.76 0.001% * 1.5887% (0.65 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 21.98 +/- 0.56 0.002% * 0.3789% (0.15 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 7.02, residual support = 123.4: O HA GLN 116 - HN GLN 116 2.73 +/- 0.03 99.996% * 98.6459% (1.00 7.02 123.42) = 100.000% kept HA VAL 18 - HN GLN 116 17.47 +/- 0.57 0.001% * 0.1929% (0.69 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 116 18.75 +/- 0.81 0.001% * 0.2809% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 19.51 +/- 0.66 0.001% * 0.0556% (0.20 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 21.52 +/- 0.77 0.000% * 0.0700% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 28.55 +/- 0.72 0.000% * 0.2436% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 26.71 +/- 0.82 0.000% * 0.1367% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 29.91 +/- 0.65 0.000% * 0.2040% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 29.16 +/- 0.69 0.000% * 0.1704% (0.61 0.02 0.02) = 0.000% Distance limit 3.31 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 = 7.66, residual support = 214.2: O HA LEU 115 - HN LEU 115 2.82 +/- 0.02 80.874% * 71.3105% (1.00 7.93 232.46) = 91.537% kept O HA GLU- 114 - HN LEU 115 3.58 +/- 0.03 19.114% * 27.8959% (0.65 4.79 16.49) = 8.463% kept HA ARG+ 54 - HN LEU 115 12.79 +/- 0.58 0.010% * 0.1166% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 17.86 +/- 0.42 0.001% * 0.0948% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 23.17 +/- 1.05 0.000% * 0.1443% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 23.96 +/- 0.64 0.000% * 0.1705% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 25.36 +/- 0.55 0.000% * 0.1802% (1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 23.88 +/- 0.79 0.000% * 0.0316% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 27.50 +/- 0.56 0.000% * 0.0556% (0.31 0.02 0.02) = 0.000% Distance limit 3.20 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 = 3.53, residual support = 16.7: O HA SER 117 - HN SER 117 2.77 +/- 0.03 99.991% * 96.8481% (0.38 3.53 16.72) = 100.000% kept HA ASP- 62 - HN SER 117 13.38 +/- 0.69 0.008% * 1.3813% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 29.49 +/- 0.64 0.000% * 1.1159% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 29.34 +/- 0.47 0.000% * 0.6547% (0.45 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 576 (7.91, 7.43, 118.69 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.97, residual support = 48.8: T HN ILE 119 - HN ALA 120 2.76 +/- 0.06 99.999% * 99.2864% (0.83 10.00 5.97 48.83) = 100.000% kept T HN CYS 21 - HN ALA 120 22.86 +/- 0.62 0.000% * 0.4963% (0.41 10.00 0.02 0.02) = 0.000% HN ILE 89 - HN ALA 120 24.24 +/- 0.44 0.000% * 0.1105% (0.92 1.00 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 24.46 +/- 1.08 0.000% * 0.1068% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 6.83, residual support = 51.3: HN HIS 122 - HN LYS+ 121 2.68 +/- 0.07 98.698% * 99.4620% (0.80 6.83 51.32) = 99.999% kept QE PHE 59 - HN LYS+ 121 5.56 +/- 0.24 1.285% * 0.0726% (0.20 0.02 0.02) = 0.001% HN PHE 59 - HN LYS+ 121 11.47 +/- 0.16 0.016% * 0.1767% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 20.83 +/- 0.83 0.000% * 0.2887% (0.79 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 578 (7.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.257, support = 6.16, residual support = 39.3: HN LEU 123 - HN HIS 122 2.36 +/- 0.20 99.804% * 99.5997% (0.26 6.16 39.32) = 100.000% kept HN ALA 124 - HN HIS 122 6.72 +/- 0.17 0.195% * 0.1110% (0.09 0.02 0.02) = 0.000% HE21 GLN 17 - HN HIS 122 19.55 +/- 1.01 0.000% * 0.1519% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 26.16 +/- 1.84 0.000% * 0.1374% (0.11 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 579 (7.24, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.16, residual support = 39.3: HN HIS 122 - HN LEU 123 2.36 +/- 0.20 99.814% * 99.1748% (0.87 6.16 39.32) = 100.000% kept QE PHE 59 - HN LEU 123 7.00 +/- 0.63 0.182% * 0.1952% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 12.86 +/- 0.48 0.004% * 0.3328% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 21.85 +/- 0.98 0.000% * 0.2971% (0.80 0.02 0.02) = 0.000% Distance limit 2.98 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 = 4.45, residual support = 14.6: O HA LEU 123 - HN ALA 124 2.28 +/- 0.04 99.995% * 97.8493% (1.00 4.45 14.55) = 100.000% kept HA LYS+ 99 - HN ALA 124 16.31 +/- 1.54 0.001% * 0.3953% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 124 15.14 +/- 1.71 0.002% * 0.2145% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 18.53 +/- 0.60 0.000% * 0.4369% (0.99 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 17.40 +/- 0.29 0.001% * 0.2495% (0.57 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 16.61 +/- 0.82 0.001% * 0.1504% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 21.77 +/- 1.98 0.000% * 0.4320% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 18.69 +/- 1.57 0.000% * 0.1360% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 23.91 +/- 1.77 0.000% * 0.1360% (0.31 0.02 0.02) = 0.000% Distance limit 3.95 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 = 1.88, residual support = 9.43: O HA ALA 124 - HN ALA 124 2.62 +/- 0.28 99.994% * 96.0414% (1.00 1.88 9.43) = 100.000% kept HA LEU 115 - HN ALA 124 14.43 +/- 0.32 0.004% * 0.4584% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 19.14 +/- 1.91 0.001% * 0.3156% (0.31 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 24.04 +/- 0.78 0.000% * 0.9868% (0.97 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 24.34 +/- 1.96 0.000% * 0.7024% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 21.73 +/- 1.48 0.000% * 0.1791% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 26.69 +/- 1.61 0.000% * 0.4977% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 33.28 +/- 1.23 0.000% * 0.8187% (0.80 0.02 0.02) = 0.000% Distance limit 3.73 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 = 4.88, residual support = 39.3: O HA HIS 122 - HN LEU 123 3.34 +/- 0.10 99.987% * 99.4698% (1.00 4.88 39.32) = 100.000% kept HA VAL 41 - HN LEU 123 15.71 +/- 1.16 0.010% * 0.3267% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 21.03 +/- 0.71 0.002% * 0.1017% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 23.13 +/- 0.48 0.001% * 0.1017% (0.25 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 583 (4.38, 7.46, 121.46 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 6.26, residual support = 201.8: O HA LEU 123 - HN LEU 123 2.87 +/- 0.06 99.961% * 98.4608% (1.00 6.26 201.82) = 100.000% kept HA LYS+ 99 - HN LEU 123 14.76 +/- 1.16 0.006% * 0.2829% (0.90 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 13.50 +/- 0.25 0.009% * 0.1786% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 15.08 +/- 0.50 0.005% * 0.3127% (0.99 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 13.93 +/- 1.36 0.010% * 0.1535% (0.49 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 14.44 +/- 0.63 0.006% * 0.1076% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 21.05 +/- 1.58 0.001% * 0.3092% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 18.91 +/- 1.11 0.001% * 0.0974% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 24.67 +/- 1.43 0.000% * 0.0974% (0.31 0.02 0.02) = 0.000% Distance limit 3.40 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 = 6.47, residual support = 73.4: HD2 HIS 122 - HN HIS 122 3.01 +/- 0.33 99.856% * 97.1295% (0.11 6.47 73.41) = 99.999% kept HE22 GLN 116 - HN HIS 122 9.72 +/- 1.00 0.142% * 0.3316% (0.12 0.02 0.02) = 0.000% HE22 GLN 17 - HN HIS 122 20.61 +/- 0.99 0.001% * 0.9528% (0.35 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 28.28 +/- 1.60 0.000% * 0.8432% (0.31 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 28.24 +/- 1.46 0.000% * 0.7429% (0.27 0.02 0.02) = 0.000% Distance limit 3.98 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 = 5.13, residual support = 73.4: O HA HIS 122 - HN HIS 122 2.89 +/- 0.03 99.991% * 99.2749% (0.30 5.13 73.41) = 100.000% kept HA VAL 41 - HN HIS 122 14.29 +/- 1.07 0.008% * 0.4626% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 18.89 +/- 0.76 0.001% * 0.2625% (0.20 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.535, support = 5.89, residual support = 265.0: O HA LYS+ 121 - HN LYS+ 121 2.78 +/- 0.02 79.397% * 52.9047% (0.49 6.39 319.14) = 82.983% kept O HA ALA 120 - HN LYS+ 121 3.53 +/- 0.01 18.915% * 45.5331% (0.77 3.45 1.27) = 17.015% kept QB SER 117 - HN LYS+ 121 5.33 +/- 0.27 1.680% * 0.0760% (0.22 0.02 0.02) = 0.003% HA LYS+ 65 - HN LYS+ 121 14.75 +/- 0.77 0.004% * 0.2450% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 16.47 +/- 0.44 0.002% * 0.1876% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 18.34 +/- 0.71 0.001% * 0.2584% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 25.77 +/- 0.48 0.000% * 0.2584% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 21.49 +/- 0.64 0.000% * 0.0843% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 23.57 +/- 0.50 0.000% * 0.1437% (0.42 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 25.28 +/- 0.38 0.000% * 0.2187% (0.64 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 25.20 +/- 1.28 0.000% * 0.0478% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 25.66 +/- 0.53 0.000% * 0.0422% (0.12 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.733, support = 3.58, residual support = 11.3: O HA ALA 120 - HN ALA 120 2.81 +/- 0.03 94.542% * 65.0966% (0.74 3.58 11.48) = 98.543% kept HA LYS+ 121 - HN ALA 120 5.07 +/- 0.09 2.814% * 32.2780% (0.35 3.79 1.27) = 1.454% kept QB SER 117 - HN ALA 120 5.13 +/- 0.14 2.633% * 0.0615% (0.12 0.02 5.58) = 0.003% HA LYS+ 65 - HN ALA 120 14.35 +/- 0.74 0.006% * 0.4531% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 18.26 +/- 0.75 0.001% * 0.4531% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 17.05 +/- 0.38 0.002% * 0.2036% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 20.68 +/- 0.60 0.001% * 0.2389% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 26.68 +/- 0.40 0.000% * 0.4531% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 22.47 +/- 0.50 0.000% * 0.1401% (0.28 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 24.91 +/- 0.37 0.000% * 0.2571% (0.52 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 26.81 +/- 1.20 0.000% * 0.1549% (0.31 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 26.62 +/- 0.45 0.000% * 0.1401% (0.28 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 25.86 +/- 0.56 0.000% * 0.0701% (0.14 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.52, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.314, support = 3.49, residual support = 123.4: O HG2 GLN 116 - HE22 GLN 116 3.52 +/- 0.10 70.610% * 37.8389% (0.25 3.53 123.42) = 60.010% kept O HG3 GLN 116 - HE22 GLN 116 4.08 +/- 0.07 29.371% * 60.6199% (0.41 3.43 123.42) = 39.990% kept HB3 PHE 95 - HE22 GLN 116 14.11 +/- 0.93 0.018% * 0.2653% (0.31 0.02 0.02) = 0.000% HB3 TRP 87 - HE22 GLN 116 24.69 +/- 0.84 0.001% * 0.4184% (0.49 0.02 0.02) = 0.000% HG2 GLU- 25 - HE22 GLN 116 35.51 +/- 1.42 0.000% * 0.8576% (1.00 0.02 0.02) = 0.000% Distance limit 5.43 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 = 4.54, residual support = 14.6: HB2 LEU 123 - HN ALA 124 4.03 +/- 0.27 99.212% * 96.4783% (0.76 4.54 14.55) = 99.997% kept HB2 LYS+ 121 - HN ALA 124 9.52 +/- 0.19 0.600% * 0.4042% (0.73 0.02 0.02) = 0.003% QD LYS+ 65 - HN ALA 124 12.77 +/- 1.35 0.148% * 0.4253% (0.76 0.02 0.02) = 0.001% QD LYS+ 38 - HN ALA 124 18.45 +/- 2.00 0.014% * 0.5265% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 19.66 +/- 1.41 0.009% * 0.5265% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 24.08 +/- 0.72 0.002% * 0.4457% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 22.33 +/- 0.59 0.004% * 0.2709% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 21.74 +/- 1.10 0.004% * 0.1388% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 21.37 +/- 1.26 0.005% * 0.1101% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 29.09 +/- 1.21 0.001% * 0.4649% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 25.74 +/- 0.89 0.002% * 0.2089% (0.38 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.21 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 1.88, residual support = 9.43: O QB ALA 124 - HN ALA 124 2.37 +/- 0.35 99.982% * 87.6214% (0.65 1.88 9.43) = 100.000% kept HB2 LEU 63 - HN ALA 124 12.43 +/- 1.01 0.008% * 0.5400% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 14.26 +/- 1.58 0.003% * 0.8146% (0.57 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 15.24 +/- 1.37 0.003% * 0.8146% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 18.21 +/- 0.72 0.001% * 1.2481% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 18.88 +/- 1.44 0.001% * 1.0996% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 20.08 +/- 0.92 0.000% * 1.0996% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 21.52 +/- 1.84 0.000% * 0.9883% (0.69 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 20.01 +/- 1.27 0.000% * 0.7003% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 21.78 +/- 0.67 0.000% * 1.2904% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 21.96 +/- 2.76 0.000% * 0.7003% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 21.93 +/- 1.28 0.000% * 0.9308% (0.65 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 26.01 +/- 0.88 0.000% * 1.2481% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 22.16 +/- 1.81 0.000% * 0.2520% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 24.62 +/- 1.90 0.000% * 0.2520% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 29.53 +/- 1.14 0.000% * 0.4000% (0.28 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.95, 7.46, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.972, support = 3.95, residual support = 24.0: HA ALA 120 - HN LEU 123 2.99 +/- 0.25 76.512% * 66.7953% (0.99 4.18 27.06) = 87.448% kept HA LYS+ 121 - HN LEU 123 3.76 +/- 0.23 23.333% * 31.4389% (0.84 2.34 2.47) = 12.552% kept QB SER 117 - HN LEU 123 8.62 +/- 0.23 0.137% * 0.1568% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 13.01 +/- 1.07 0.013% * 0.2212% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 16.32 +/- 0.95 0.003% * 0.2461% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 18.82 +/- 0.57 0.001% * 0.2888% (0.90 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 25.79 +/- 0.66 0.000% * 0.2461% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 26.90 +/- 0.47 0.000% * 0.3108% (0.97 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 27.42 +/- 0.62 0.000% * 0.2461% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 23.98 +/- 0.75 0.000% * 0.0497% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 595 (2.76, 7.46, 121.46 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 5.32, residual support = 38.7: HB3 HIS 122 - HN LEU 123 3.91 +/- 0.44 93.369% * 81.1715% (0.99 5.38 39.32) = 98.404% kept QE LYS+ 121 - HN LEU 123 6.75 +/- 0.81 6.627% * 18.5545% (0.76 1.59 2.47) = 1.596% kept HG2 GLN 30 - HN LEU 123 23.62 +/- 1.36 0.002% * 0.0846% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 29.94 +/- 0.73 0.001% * 0.1482% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 27.08 +/- 1.25 0.001% * 0.0412% (0.14 0.02 0.02) = 0.000% Distance limit 4.54 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 = 5.82, residual support = 201.8: HG LEU 123 - HN LEU 123 3.57 +/- 0.07 93.748% * 96.8051% (0.76 5.82 201.82) = 99.990% kept QB LYS+ 66 - HN LEU 123 6.33 +/- 1.05 4.974% * 0.0861% (0.20 0.02 0.02) = 0.005% HG3 PRO 68 - HN LEU 123 11.05 +/- 2.58 0.805% * 0.3775% (0.87 0.02 0.02) = 0.003% HB3 ASP- 105 - HN LEU 123 9.09 +/- 0.67 0.395% * 0.3326% (0.76 0.02 0.02) = 0.001% QB LYS+ 106 - HN LEU 123 13.42 +/- 0.49 0.035% * 0.1951% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 17.07 +/- 0.75 0.008% * 0.3635% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 17.37 +/- 0.92 0.008% * 0.2118% (0.49 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 16.57 +/- 1.18 0.011% * 0.1485% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 19.95 +/- 1.14 0.003% * 0.2815% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 21.39 +/- 1.13 0.002% * 0.3326% (0.76 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 16.86 +/- 0.40 0.009% * 0.0589% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 23.01 +/- 0.72 0.001% * 0.3485% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 28.57 +/- 0.64 0.000% * 0.2464% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 28.88 +/- 0.82 0.000% * 0.2118% (0.49 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.19 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 6.12, residual support = 199.6: O HB2 LEU 123 - HN LEU 123 2.49 +/- 0.42 97.658% * 66.7629% (0.76 6.16 201.82) = 98.882% kept HB2 LYS+ 121 - HN LEU 123 5.00 +/- 0.17 2.329% * 31.6474% (0.73 3.07 2.47) = 1.118% kept QD LYS+ 65 - HN LEU 123 12.95 +/- 0.86 0.007% * 0.2169% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 17.43 +/- 1.36 0.001% * 0.2685% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 18.67 +/- 1.46 0.001% * 0.2685% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 18.03 +/- 0.60 0.001% * 0.1381% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 20.38 +/- 0.58 0.001% * 0.2273% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 18.73 +/- 1.08 0.001% * 0.0562% (0.20 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 19.61 +/- 0.78 0.001% * 0.0708% (0.25 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 21.63 +/- 0.87 0.000% * 0.1065% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 26.08 +/- 0.98 0.000% * 0.2371% (0.84 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.07 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.7, residual support = 201.8: QD1 LEU 123 - HN LEU 123 2.46 +/- 0.27 95.993% * 98.8649% (0.90 6.70 201.82) = 99.997% kept QD2 LEU 123 - HN LEU 123 4.32 +/- 0.08 3.711% * 0.0508% (0.15 0.02 201.82) = 0.002% QG1 VAL 70 - HN LEU 123 7.86 +/- 1.02 0.194% * 0.2260% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 123 10.33 +/- 0.80 0.025% * 0.3261% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 9.02 +/- 1.11 0.072% * 0.0508% (0.15 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 15.16 +/- 0.95 0.002% * 0.2951% (0.90 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 15.06 +/- 1.12 0.003% * 0.1863% (0.57 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 599 (3.45, 7.46, 121.46 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.37, residual support = 39.3: HB2 HIS 122 - HN LEU 123 4.33 +/- 0.17 99.905% * 99.3365% (1.00 5.37 39.32) = 100.000% kept HA LYS+ 112 - HN LEU 123 14.06 +/- 0.37 0.088% * 0.3318% (0.90 0.02 0.02) = 0.000% HB THR 46 - HN LEU 123 21.07 +/- 0.58 0.008% * 0.3318% (0.90 0.02 0.02) = 0.000% Distance limit 4.62 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 = 0.263, support = 6.6, residual support = 28.4: O HA LYS+ 121 - HN HIS 122 3.55 +/- 0.05 60.857% * 41.1447% (0.20 7.14 51.32) = 53.043% kept HA ALA 120 - HN HIS 122 3.86 +/- 0.35 38.421% * 57.6919% (0.33 5.99 2.61) = 46.956% kept QB SER 117 - HN HIS 122 7.56 +/- 0.23 0.671% * 0.0508% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 12.68 +/- 0.86 0.032% * 0.1879% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 16.05 +/- 0.74 0.008% * 0.1965% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 16.51 +/- 0.63 0.007% * 0.1317% (0.23 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 25.43 +/- 0.64 0.000% * 0.1965% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 21.99 +/- 0.85 0.001% * 0.0694% (0.12 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 25.07 +/- 0.50 0.001% * 0.1556% (0.27 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 23.96 +/- 0.70 0.001% * 0.0991% (0.17 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 23.20 +/- 1.46 0.001% * 0.0403% (0.07 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 25.64 +/- 0.73 0.000% * 0.0357% (0.06 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.262, support = 3.92, residual support = 9.06: HA ILE 119 - HN HIS 122 3.59 +/- 0.19 82.985% * 53.0573% (0.27 3.86 10.14) = 84.902% kept HA THR 118 - HN HIS 122 4.71 +/- 0.22 16.976% * 46.1208% (0.21 4.23 2.95) = 15.098% kept HD3 PRO 58 - HN HIS 122 13.60 +/- 0.32 0.029% * 0.0999% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 17.86 +/- 0.69 0.006% * 0.1109% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 21.43 +/- 0.63 0.002% * 0.1891% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 23.43 +/- 0.75 0.001% * 0.1750% (0.17 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 27.05 +/- 1.06 0.000% * 0.2469% (0.24 0.02 0.02) = 0.000% Distance limit 3.96 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 = 5.86, residual support = 73.4: O HB2 HIS 122 - HN HIS 122 3.59 +/- 0.09 96.562% * 98.6171% (0.11 5.86 73.41) = 99.993% kept HA LEU 63 - HN HIS 122 6.59 +/- 0.73 3.382% * 0.1911% (0.06 0.02 0.02) = 0.007% HA LYS+ 112 - HN HIS 122 12.51 +/- 0.34 0.055% * 0.6177% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 27.22 +/- 0.87 0.001% * 0.5741% (0.19 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.324, support = 6.08, residual support = 73.0: O HB3 HIS 122 - HN HIS 122 2.53 +/- 0.19 97.329% * 59.4233% (0.33 6.07 73.41) = 98.169% kept QE LYS+ 121 - HN HIS 122 5.66 +/- 0.95 2.670% * 40.4025% (0.21 6.29 51.32) = 1.831% kept HG2 GLN 30 - HN HIS 122 22.21 +/- 1.27 0.000% * 0.0371% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - HN HIS 122 27.85 +/- 0.78 0.000% * 0.1371% (0.23 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.322, support = 7.26, residual support = 50.4: HB2 LYS+ 121 - HN HIS 122 3.30 +/- 0.24 82.182% * 72.2475% (0.33 7.41 51.32) = 92.623% kept HB2 LEU 123 - HN HIS 122 4.51 +/- 0.58 17.745% * 26.6468% (0.17 5.31 39.32) = 7.376% kept QD LYS+ 65 - HN HIS 122 12.76 +/- 0.71 0.028% * 0.1989% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 16.30 +/- 1.30 0.006% * 0.1497% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 18.39 +/- 1.14 0.003% * 0.2043% (0.35 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.02 +/- 0.26 0.014% * 0.0361% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 16.84 +/- 0.97 0.005% * 0.0847% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 18.30 +/- 0.68 0.003% * 0.1084% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 16.33 +/- 0.50 0.006% * 0.0514% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 16.85 +/- 0.58 0.005% * 0.0318% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 23.97 +/- 0.94 0.001% * 0.2043% (0.35 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 19.42 +/- 0.99 0.002% * 0.0361% (0.06 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.317, support = 6.6, residual support = 51.3: HB3 LYS+ 121 - HN HIS 122 3.59 +/- 0.34 72.331% * 67.8751% (0.35 6.51 51.32) = 85.540% kept HD2 LYS+ 121 - HN HIS 122 4.54 +/- 1.18 26.623% * 31.1679% (0.15 7.13 51.32) = 14.457% kept QD LYS+ 66 - HN HIS 122 7.94 +/- 1.12 0.914% * 0.1704% (0.28 0.02 0.02) = 0.003% HG LEU 104 - HN HIS 122 10.93 +/- 0.73 0.077% * 0.2085% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN HIS 122 13.84 +/- 0.52 0.018% * 0.1964% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 13.36 +/- 1.15 0.028% * 0.0726% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 17.31 +/- 0.92 0.005% * 0.1908% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 20.43 +/- 2.27 0.002% * 0.0592% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 19.84 +/- 0.91 0.002% * 0.0592% (0.10 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.05 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.33, residual support = 39.3: QD1 LEU 123 - HN HIS 122 3.19 +/- 0.47 96.080% * 98.4918% (0.31 6.33 39.32) = 99.989% kept QG1 VAL 70 - HN HIS 122 7.27 +/- 0.93 1.443% * 0.3555% (0.35 0.02 0.02) = 0.005% HB3 LEU 63 - HN HIS 122 7.45 +/- 1.02 2.088% * 0.2320% (0.23 0.02 0.02) = 0.005% HB3 LEU 104 - HN HIS 122 9.02 +/- 0.64 0.325% * 0.1887% (0.19 0.02 0.02) = 0.001% QG1 VAL 18 - HN HIS 122 13.75 +/- 1.00 0.027% * 0.3579% (0.35 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 14.11 +/- 0.92 0.021% * 0.3111% (0.31 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 14.54 +/- 0.44 0.017% * 0.0628% (0.06 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.03 A, kept. Peak 608 (3.70, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.509, support = 2.44, residual support = 7.94: HA THR 118 - HN LYS+ 121 3.03 +/- 0.14 84.296% * 45.1608% (0.49 2.46 9.56) = 81.946% kept HA ILE 119 - HN LYS+ 121 4.03 +/- 0.07 15.689% * 53.4563% (0.61 2.31 0.56) = 18.054% kept HD3 PRO 58 - HN LYS+ 121 13.54 +/- 0.15 0.011% * 0.1682% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 16.80 +/- 0.73 0.003% * 0.1867% (0.25 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 22.55 +/- 0.43 0.001% * 0.3182% (0.42 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 23.83 +/- 0.61 0.000% * 0.2944% (0.39 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 26.71 +/- 0.89 0.000% * 0.4155% (0.55 0.02 0.02) = 0.000% Distance limit 3.49 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 = 6.8, residual support = 319.1: O HB2 LYS+ 121 - HN LYS+ 121 2.04 +/- 0.03 99.438% * 98.2137% (0.76 6.80 319.14) = 99.999% kept HB2 LEU 123 - HN LYS+ 121 5.00 +/- 0.58 0.558% * 0.1486% (0.39 0.02 2.47) = 0.001% QD LYS+ 65 - HN LYS+ 121 14.29 +/- 0.62 0.001% * 0.2946% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 16.80 +/- 1.31 0.000% * 0.2217% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.49 +/- 0.62 0.001% * 0.0761% (0.20 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.31 +/- 0.11 0.001% * 0.0535% (0.14 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 20.22 +/- 1.07 0.000% * 0.3026% (0.79 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 18.06 +/- 0.44 0.000% * 0.1606% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 14.96 +/- 0.57 0.001% * 0.0471% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 17.93 +/- 0.90 0.000% * 0.1255% (0.33 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 24.85 +/- 0.79 0.000% * 0.3026% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 18.84 +/- 0.92 0.000% * 0.0535% (0.14 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.577, support = 5.41, residual support = 269.9: HD2 LYS+ 121 - HN LYS+ 121 2.99 +/- 0.35 50.451% * 83.0419% (0.64 5.83 319.14) = 84.511% kept QB ALA 120 - HN LYS+ 121 2.98 +/- 0.03 49.388% * 15.5467% (0.22 3.14 1.27) = 15.488% kept QD LYS+ 66 - HN LYS+ 121 9.43 +/- 1.13 0.074% * 0.1464% (0.33 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 121 9.00 +/- 0.57 0.075% * 0.0990% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 13.08 +/- 1.06 0.008% * 0.1733% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 15.15 +/- 1.13 0.003% * 0.3088% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 19.34 +/- 0.72 0.001% * 0.3552% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 21.28 +/- 0.73 0.000% * 0.3286% (0.74 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.01 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.83, residual support = 319.1: HG2 LYS+ 121 - HN LYS+ 121 3.92 +/- 0.21 90.464% * 99.0647% (0.77 5.83 319.14) = 99.989% kept HG13 ILE 119 - HN LYS+ 121 5.87 +/- 0.37 8.518% * 0.0696% (0.16 0.02 0.56) = 0.007% QG2 VAL 107 - HN LYS+ 121 8.41 +/- 0.27 0.974% * 0.3488% (0.79 0.02 0.02) = 0.004% HG13 ILE 103 - HN LYS+ 121 14.68 +/- 0.74 0.035% * 0.2276% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 20.03 +/- 0.68 0.005% * 0.2276% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 21.93 +/- 1.48 0.003% * 0.0616% (0.14 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.12 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 2.21, residual support = 2.46: QD1 LEU 123 - HN LYS+ 121 4.47 +/- 0.09 85.303% * 96.6304% (0.72 2.21 2.47) = 99.955% kept QD2 LEU 123 - HN LYS+ 121 6.36 +/- 0.14 10.521% * 0.1507% (0.12 0.02 2.47) = 0.019% QG1 VAL 70 - HN LYS+ 121 9.37 +/- 0.85 1.300% * 0.6710% (0.55 0.02 0.02) = 0.011% HB3 LEU 104 - HN LYS+ 121 9.70 +/- 0.61 0.885% * 0.9682% (0.79 0.02 0.02) = 0.010% HB3 LEU 63 - HN LYS+ 121 9.20 +/- 1.04 1.881% * 0.1507% (0.12 0.02 0.02) = 0.003% QD1 LEU 71 - HN LYS+ 121 15.88 +/- 0.82 0.045% * 0.8760% (0.72 0.02 0.02) = 0.000% QG1 VAL 18 - HN LYS+ 121 15.00 +/- 0.90 0.064% * 0.5530% (0.45 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 3 structures by 0.49 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.13, residual support = 48.8: HB ILE 119 - HN ALA 120 2.70 +/- 0.26 99.968% * 97.5235% (0.90 5.13 48.83) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 11.77 +/- 0.51 0.017% * 0.1197% (0.28 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 15.36 +/- 2.12 0.006% * 0.2352% (0.56 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 15.39 +/- 0.32 0.004% * 0.3239% (0.77 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 17.13 +/- 0.32 0.002% * 0.1739% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 19.04 +/- 0.66 0.001% * 0.2964% (0.71 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 22.53 +/- 0.84 0.000% * 0.3870% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 23.02 +/- 0.88 0.000% * 0.3801% (0.90 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 18.83 +/- 0.91 0.001% * 0.0967% (0.23 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 18.96 +/- 0.88 0.001% * 0.0967% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 25.20 +/- 0.85 0.000% * 0.3669% (0.87 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.37, residual support = 11.5: O QB ALA 120 - HN ALA 120 1.95 +/- 0.01 99.347% * 95.2851% (0.49 3.37 11.48) = 99.996% kept HD2 LYS+ 121 - HN ALA 120 4.77 +/- 0.51 0.595% * 0.5657% (0.49 0.02 1.27) = 0.004% HG LEU 115 - HN ALA 120 7.66 +/- 0.54 0.032% * 0.5657% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 8.68 +/- 1.18 0.021% * 0.2128% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 12.00 +/- 2.80 0.004% * 0.1659% (0.14 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 14.84 +/- 1.02 0.001% * 0.8217% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 14.45 +/- 1.20 0.001% * 0.6521% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 19.39 +/- 0.66 0.000% * 0.9925% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 21.85 +/- 0.66 0.000% * 0.7386% (0.63 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.97, 7.43, 118.69 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 5.78, residual support = 48.8: QG2 ILE 119 - HN ALA 120 3.18 +/- 0.41 99.478% * 96.7001% (0.49 5.78 48.83) = 99.997% kept QD1 LEU 67 - HN ALA 120 9.27 +/- 2.54 0.428% * 0.5095% (0.74 0.02 0.02) = 0.002% QD2 LEU 40 - HN ALA 120 11.98 +/- 0.83 0.045% * 0.4863% (0.71 0.02 0.02) = 0.000% QG2 ILE 103 - HN ALA 120 12.89 +/- 0.49 0.027% * 0.5706% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 14.93 +/- 0.61 0.012% * 0.4620% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 16.69 +/- 0.76 0.006% * 0.5315% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 19.61 +/- 0.77 0.002% * 0.6141% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 21.69 +/- 0.95 0.001% * 0.1259% (0.18 0.02 0.02) = 0.000% Distance limit 3.57 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 = 3.13, residual support = 16.7: O QB SER 117 - HN SER 117 2.18 +/- 0.15 99.920% * 84.8374% (0.25 3.13 16.72) = 99.998% kept HA ALA 120 - HN SER 117 7.84 +/- 0.17 0.049% * 2.0557% (0.95 0.02 5.58) = 0.001% HA LYS+ 121 - HN SER 117 8.58 +/- 0.23 0.029% * 1.2303% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN SER 117 15.13 +/- 0.43 0.001% * 1.4058% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 17.53 +/- 0.63 0.000% * 2.0060% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 17.56 +/- 0.62 0.000% * 0.7413% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 21.53 +/- 0.77 0.000% * 2.0972% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 19.59 +/- 0.53 0.000% * 1.0578% (0.49 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 23.03 +/- 0.45 0.000% * 1.6607% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 25.29 +/- 0.40 0.000% * 2.0972% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 24.55 +/- 0.48 0.000% * 0.3806% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 28.84 +/- 0.93 0.000% * 0.4301% (0.20 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.384, support = 5.5, residual support = 27.5: HG3 GLN 116 - HN SER 117 4.78 +/- 0.78 43.616% * 69.1339% (0.49 5.37 27.50) = 64.283% kept HG2 GLN 116 - HN SER 117 4.58 +/- 0.76 56.002% * 29.9166% (0.20 5.72 27.50) = 35.716% kept HB3 PHE 95 - HN SER 117 10.93 +/- 0.33 0.372% * 0.1318% (0.25 0.02 0.02) = 0.001% HB3 TRP 87 - HN SER 117 20.43 +/- 0.41 0.009% * 0.2993% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 33.65 +/- 0.56 0.000% * 0.5182% (0.98 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.38 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.9, residual support = 27.5: HB2 GLN 116 - HN SER 117 2.92 +/- 0.25 99.927% * 98.7749% (0.97 4.90 27.50) = 100.000% kept HB2 PRO 58 - HN SER 117 10.58 +/- 0.61 0.061% * 0.3035% (0.73 0.02 0.02) = 0.000% HB3 PHE 97 - HN SER 117 13.77 +/- 0.55 0.011% * 0.4179% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 24.08 +/- 0.74 0.000% * 0.3748% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 25.72 +/- 0.88 0.000% * 0.1290% (0.31 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.04 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.34, residual support = 123.4: HG2 GLN 116 - HN GLN 116 3.13 +/- 0.37 99.901% * 99.4304% (0.73 7.34 123.42) = 100.000% kept HB3 PHE 95 - HN GLN 116 10.30 +/- 0.38 0.099% * 0.2987% (0.80 0.02 0.02) = 0.000% HG2 GLU- 25 - HN GLN 116 32.61 +/- 0.58 0.000% * 0.2709% (0.73 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 123.4: O HB2 GLN 116 - HN GLN 116 2.12 +/- 0.08 99.963% * 99.1543% (0.98 7.63 123.42) = 100.000% kept HB2 PRO 58 - HN GLN 116 8.21 +/- 0.70 0.036% * 0.1189% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 14.35 +/- 0.46 0.001% * 0.2378% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 25.08 +/- 0.66 0.000% * 0.2652% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 24.11 +/- 0.94 0.000% * 0.1501% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 27.02 +/- 0.88 0.000% * 0.0737% (0.28 0.02 0.02) = 0.000% Distance limit 2.90 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 = 7.36, residual support = 99.6: HB2 LEU 115 - HN GLN 116 3.54 +/- 0.17 86.783% * 67.5276% (0.80 7.52 104.46) = 95.342% kept QB GLU- 114 - HN GLN 116 5.20 +/- 0.25 9.057% * 31.5900% (0.69 4.10 0.48) = 4.655% kept HB2 LYS+ 111 - HN GLN 116 6.17 +/- 0.56 3.592% * 0.0346% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN GLN 116 8.79 +/- 0.86 0.529% * 0.1873% (0.84 0.02 0.02) = 0.002% HG2 PRO 68 - HN GLN 116 18.30 +/- 2.12 0.007% * 0.1873% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN GLN 116 15.45 +/- 1.27 0.015% * 0.0922% (0.41 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 16.38 +/- 0.72 0.010% * 0.0444% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 21.00 +/- 0.69 0.002% * 0.1714% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 19.17 +/- 0.92 0.004% * 0.0444% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 21.12 +/- 0.80 0.002% * 0.0444% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 31.65 +/- 0.66 0.000% * 0.0765% (0.34 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 1 structures by 0.25 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 8.44, residual support = 104.5: HG LEU 115 - HN GLN 116 2.83 +/- 1.16 74.153% * 42.9569% (0.73 8.51 104.46) = 69.221% kept HB3 LEU 115 - HN GLN 116 3.78 +/- 0.65 25.137% * 56.3420% (0.98 8.27 104.46) = 30.777% kept QB ALA 120 - HN GLN 116 6.83 +/- 0.30 0.665% * 0.1009% (0.73 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLN 116 10.95 +/- 0.89 0.031% * 0.0522% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 15.87 +/- 2.35 0.006% * 0.1390% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 17.12 +/- 0.54 0.003% * 0.1362% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 18.30 +/- 0.74 0.002% * 0.0677% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 16.18 +/- 1.52 0.003% * 0.0309% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 19.99 +/- 0.70 0.001% * 0.0787% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 23.16 +/- 1.74 0.001% * 0.0955% (0.69 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.02 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.61, residual support = 104.5: QD1 LEU 115 - HN GLN 116 3.81 +/- 0.55 99.984% * 99.6304% (0.49 7.61 104.46) = 100.000% kept QG1 VAL 75 - HN GLN 116 17.01 +/- 0.94 0.016% * 0.3696% (0.69 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.04 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 104.5: QD2 LEU 115 - HN GLN 116 2.38 +/- 0.39 99.706% * 98.5888% (0.57 10.00 104.46) = 99.999% kept QD1 LEU 63 - HN GLN 116 7.40 +/- 0.41 0.167% * 0.3125% (0.90 0.02 0.02) = 0.001% QD2 LEU 63 - HN GLN 116 7.83 +/- 0.68 0.121% * 0.2910% (0.84 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 116 14.19 +/- 0.32 0.003% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 18.18 +/- 0.62 0.001% * 0.3125% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 17.57 +/- 0.49 0.001% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 16.43 +/- 0.77 0.001% * 0.0538% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 21.30 +/- 0.72 0.000% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 21.31 +/- 1.50 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.719, support = 1.47, residual support = 14.5: QD1 ILE 119 - HN GLN 116 4.54 +/- 0.35 78.471% * 89.4694% (0.73 1.50 14.77) = 97.863% kept HG3 LYS+ 112 - HN GLN 116 5.89 +/- 0.79 20.834% * 7.3023% (0.38 0.24 0.02) = 2.121% kept QG2 VAL 108 - HN GLN 116 10.37 +/- 0.60 0.630% * 1.6428% (1.00 0.02 0.02) = 0.014% HB2 LEU 104 - HN GLN 116 15.00 +/- 0.41 0.065% * 1.5854% (0.97 0.02 0.02) = 0.001% Distance limit 4.63 A violated in 0 structures by 0.02 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 3.30 +/- 0.25 99.953% * 94.6610% (0.90 0.75 2.24) = 99.999% kept HB2 HIS 122 - HN LEU 115 12.77 +/- 0.43 0.032% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 14.60 +/- 0.67 0.015% * 2.5243% (0.90 0.02 0.02) = 0.000% Distance limit 4.11 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 = 104.4: HB2 GLN 116 - HN LEU 115 4.47 +/- 0.13 98.248% * 95.8166% (0.22 5.24 104.46) = 99.979% kept HB2 PRO 58 - HN LEU 115 9.33 +/- 0.52 1.294% * 1.3159% (0.80 0.02 0.02) = 0.018% HG2 PRO 52 - HN LEU 115 11.90 +/- 0.95 0.315% * 0.7368% (0.45 0.02 0.02) = 0.002% HB3 PHE 97 - HN LEU 115 13.53 +/- 0.44 0.133% * 0.5606% (0.34 0.02 0.02) = 0.001% HB2 GLU- 79 - HN LEU 115 23.60 +/- 0.74 0.005% * 0.2536% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HN LEU 115 24.41 +/- 0.71 0.004% * 0.2536% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 115 32.15 +/- 0.61 0.001% * 1.0631% (0.65 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 2 structures by 0.38 A, kept. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.794, support = 7.19, residual support = 218.9: O HB2 LEU 115 - HN LEU 115 2.18 +/- 0.18 86.988% * 63.9554% (0.80 7.36 232.46) = 93.734% kept QB GLU- 114 - HN LEU 115 3.24 +/- 0.32 10.566% * 35.1901% (0.69 4.72 16.49) = 6.265% kept HB2 LYS+ 111 - HN LEU 115 4.14 +/- 0.53 2.427% * 0.0335% (0.15 0.02 0.02) = 0.001% HG3 PRO 58 - HN LEU 115 9.45 +/- 0.72 0.017% * 0.1814% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 15.96 +/- 1.36 0.001% * 0.0893% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 19.36 +/- 2.08 0.000% * 0.1814% (0.84 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 16.19 +/- 0.72 0.001% * 0.0430% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.50 +/- 0.64 0.000% * 0.1660% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 19.41 +/- 0.83 0.000% * 0.0430% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 21.47 +/- 0.70 0.000% * 0.0430% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 30.27 +/- 0.64 0.000% * 0.0741% (0.34 0.02 0.02) = 0.000% Distance limit 2.76 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 = 0.87, support = 7.52, residual support = 232.5: O HB3 LEU 115 - HN LEU 115 3.27 +/- 0.32 49.323% * 56.8182% (0.98 7.50 232.46) = 56.683% kept HG LEU 115 - HN LEU 115 3.39 +/- 0.82 50.506% * 42.4019% (0.73 7.55 232.46) = 43.316% kept QB ALA 120 - HN LEU 115 8.40 +/- 0.20 0.144% * 0.1123% (0.73 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 115 12.31 +/- 0.83 0.015% * 0.0580% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 16.49 +/- 2.33 0.003% * 0.1546% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 16.73 +/- 0.52 0.002% * 0.1516% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 18.11 +/- 0.69 0.001% * 0.0753% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 16.72 +/- 1.69 0.003% * 0.0344% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 19.12 +/- 0.68 0.001% * 0.0875% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 22.06 +/- 1.71 0.001% * 0.1062% (0.69 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.03 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.531, support = 1.04, residual support = 3.84: QG2 VAL 107 - HN LEU 115 3.40 +/- 0.33 94.169% * 47.8674% (0.53 1.05 3.64) = 97.537% kept HG13 ILE 119 - HN LEU 115 6.75 +/- 1.00 2.384% * 47.3365% (0.73 0.75 11.76) = 2.441% kept HD3 LYS+ 112 - HN LEU 115 6.22 +/- 0.68 3.354% * 0.2684% (0.15 0.02 2.24) = 0.019% HG2 LYS+ 121 - HN LEU 115 11.34 +/- 0.36 0.078% * 1.3292% (0.76 0.02 0.02) = 0.002% QB ALA 20 - HN LEU 115 18.36 +/- 0.66 0.004% * 1.7354% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 15.84 +/- 0.49 0.010% * 0.2684% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 23.58 +/- 0.91 0.001% * 1.1947% (0.69 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.02 A, kept. Peak 632 (0.61, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 9.03, residual support = 232.5: QD2 LEU 115 - HN LEU 115 3.65 +/- 0.54 97.509% * 98.8200% (0.65 9.03 232.46) = 99.997% kept QD1 LEU 63 - HN LEU 115 7.22 +/- 0.50 2.371% * 0.1044% (0.31 0.02 0.02) = 0.003% QD1 LEU 104 - HN LEU 115 13.87 +/- 0.35 0.042% * 0.3034% (0.90 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 115 13.21 +/- 0.45 0.055% * 0.1154% (0.34 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 18.98 +/- 0.70 0.006% * 0.3200% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 19.88 +/- 0.80 0.005% * 0.2324% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 17.32 +/- 0.66 0.011% * 0.1044% (0.31 0.02 0.02) = 0.000% Distance limit 4.23 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 = 7.37, residual support = 232.5: QD1 LEU 115 - HN LEU 115 3.68 +/- 0.39 99.979% * 99.6802% (0.80 7.37 232.46) = 100.000% kept QG1 VAL 75 - HN LEU 115 15.52 +/- 0.92 0.021% * 0.3198% (0.95 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.579, support = 6.77, residual support = 135.8: O HB ILE 103 - HN ILE 103 2.09 +/- 0.03 86.610% * 38.4880% (0.53 6.73 135.79) = 80.591% kept HG12 ILE 103 - HN ILE 103 2.87 +/- 0.09 13.325% * 60.2478% (0.80 6.93 135.79) = 19.409% kept HB VAL 41 - HN ILE 103 8.49 +/- 0.74 0.021% * 0.1405% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 103 7.87 +/- 0.37 0.032% * 0.0430% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 9.37 +/- 0.20 0.011% * 0.0974% (0.45 0.02 3.61) = 0.000% QB LYS+ 33 - HN ILE 103 16.39 +/- 0.55 0.000% * 0.0741% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 17.72 +/- 0.56 0.000% * 0.0974% (0.45 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 20.53 +/- 0.76 0.000% * 0.2129% (0.98 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 20.71 +/- 1.67 0.000% * 0.1230% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 23.86 +/- 1.60 0.000% * 0.2129% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 20.15 +/- 0.48 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 21.14 +/- 0.68 0.000% * 0.0604% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 20.49 +/- 0.48 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 27.22 +/- 0.97 0.000% * 0.1057% (0.49 0.02 0.02) = 0.000% Distance limit 2.75 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 = 6.1, residual support = 135.8: HG13 ILE 103 - HN ILE 103 3.95 +/- 0.12 99.749% * 98.5148% (0.65 6.10 135.79) = 99.999% kept QG2 VAL 107 - HN ILE 103 13.16 +/- 0.26 0.074% * 0.4946% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ILE 103 14.11 +/- 0.93 0.054% * 0.4816% (0.97 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 103 12.57 +/- 0.76 0.107% * 0.0874% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 20.06 +/- 0.40 0.006% * 0.3228% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 18.46 +/- 0.75 0.010% * 0.0988% (0.20 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.18 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.881, support = 6.11, residual support = 135.8: QG2 ILE 103 - HN ILE 103 3.52 +/- 0.03 59.229% * 70.2606% (1.00 6.23 135.79) = 78.427% kept QD1 ILE 103 - HN ILE 103 3.77 +/- 0.13 39.744% * 28.7962% (0.45 5.69 135.79) = 21.569% kept QD2 LEU 40 - HN ILE 103 7.02 +/- 0.25 0.971% * 0.2177% (0.97 0.02 0.02) = 0.004% QD1 LEU 67 - HN ILE 103 13.24 +/- 2.01 0.030% * 0.2211% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 14.22 +/- 0.48 0.014% * 0.1277% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 16.71 +/- 0.90 0.005% * 0.0927% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 16.82 +/- 0.36 0.005% * 0.0627% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 20.97 +/- 0.51 0.001% * 0.2211% (0.98 0.02 0.02) = 0.000% Distance limit 3.57 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 = 7.48, residual support = 218.3: HG LEU 104 - HN LEU 104 2.89 +/- 0.23 98.250% * 97.6329% (0.45 7.48 218.28) = 99.993% kept HG2 LYS+ 106 - HN LEU 104 6.03 +/- 0.48 1.607% * 0.4002% (0.69 0.02 0.02) = 0.007% HB3 LYS+ 121 - HN LEU 104 9.08 +/- 0.92 0.132% * 0.2612% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LEU 104 17.08 +/- 1.45 0.003% * 0.5774% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 15.67 +/- 1.00 0.004% * 0.3298% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 16.83 +/- 1.01 0.003% * 0.3533% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 21.36 +/- 0.48 0.001% * 0.4452% (0.76 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 638 (1.00, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.301, support = 6.66, residual support = 99.5: QG2 ILE 103 - HN LEU 104 2.37 +/- 0.22 59.950% * 55.3448% (0.34 6.24 39.44) = 66.390% kept O HB2 LEU 104 - HN LEU 104 2.55 +/- 0.10 38.810% * 43.2710% (0.22 7.48 218.28) = 33.603% kept QD2 LEU 40 - HN LEU 104 4.57 +/- 0.26 1.216% * 0.2531% (0.49 0.02 0.02) = 0.006% QD1 LEU 67 - HN LEU 104 9.93 +/- 2.38 0.020% * 0.2331% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 13.20 +/- 0.24 0.002% * 0.2531% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 15.59 +/- 0.96 0.001% * 0.5153% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 18.43 +/- 0.56 0.000% * 0.1296% (0.25 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.789, support = 7.67, residual support = 196.6: QD2 LEU 104 - HN LEU 104 3.12 +/- 0.33 82.007% * 65.6896% (0.80 7.99 218.28) = 89.794% kept QD1 LEU 98 - HN LEU 104 4.21 +/- 0.51 17.972% * 34.0684% (0.69 4.83 5.69) = 10.206% kept QG2 VAL 18 - HN LEU 104 13.52 +/- 0.46 0.013% * 0.0457% (0.22 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 104 16.68 +/- 0.56 0.004% * 0.1328% (0.65 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.37 +/- 0.42 0.004% * 0.0634% (0.31 0.02 0.02) = 0.000% Distance limit 3.93 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 = 7.17, residual support = 55.8: HB2 PHE 97 - HN ASP- 105 1.89 +/- 0.06 99.772% * 98.7702% (0.69 7.17 55.79) = 100.000% kept QE LYS+ 106 - HN ASP- 105 6.31 +/- 1.03 0.194% * 0.1000% (0.25 0.02 19.60) = 0.000% QE LYS+ 99 - HN ASP- 105 7.62 +/- 0.53 0.025% * 0.3598% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 9.34 +/- 0.70 0.008% * 0.1649% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 16.58 +/- 0.65 0.000% * 0.2595% (0.65 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 17.61 +/- 0.62 0.000% * 0.2913% (0.73 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 14.14 +/- 0.58 0.001% * 0.0543% (0.14 0.02 0.02) = 0.000% Distance limit 3.39 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 = 5.15, residual support = 55.8: HB3 PHE 97 - HN ASP- 105 2.74 +/- 0.28 99.975% * 98.6017% (0.90 5.15 55.79) = 100.000% kept HB2 GLU- 100 - HN ASP- 105 12.00 +/- 0.59 0.017% * 0.4273% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 15.22 +/- 0.36 0.004% * 0.4188% (0.98 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 17.46 +/- 0.18 0.002% * 0.1916% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 17.90 +/- 0.66 0.002% * 0.1188% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 21.43 +/- 0.83 0.001% * 0.2419% (0.57 0.02 0.02) = 0.000% Distance limit 3.69 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 = 4.7, residual support = 41.6: O HB2 ASP- 105 - HN ASP- 105 3.61 +/- 0.11 99.730% * 97.4647% (0.80 4.70 41.56) = 99.999% kept HG12 ILE 119 - HN ASP- 105 12.36 +/- 0.57 0.064% * 0.3558% (0.69 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 105 12.06 +/- 0.31 0.073% * 0.2521% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.65 +/- 0.81 0.059% * 0.1025% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.32 +/- 0.68 0.042% * 0.1440% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 18.14 +/- 0.94 0.007% * 0.5179% (1.00 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 17.50 +/- 0.54 0.008% * 0.1767% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 21.92 +/- 0.70 0.002% * 0.5077% (0.98 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 21.44 +/- 0.74 0.002% * 0.2932% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 17.41 +/- 1.63 0.010% * 0.0701% (0.14 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 21.50 +/- 1.83 0.003% * 0.1153% (0.22 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.768, support = 4.56, residual support = 41.2: O HB3 ASP- 105 - HN ASP- 105 2.56 +/- 0.13 97.887% * 43.6416% (0.76 4.56 41.56) = 98.190% kept QB LYS+ 106 - HN ASP- 105 5.25 +/- 0.14 1.444% * 54.4708% (0.98 4.44 19.60) = 1.808% kept HB ILE 103 - HN ASP- 105 6.10 +/- 0.37 0.656% * 0.1721% (0.69 0.02 3.61) = 0.003% HB3 LYS+ 38 - HN ASP- 105 14.94 +/- 0.28 0.003% * 0.1820% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 15.59 +/- 0.32 0.002% * 0.2174% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 16.21 +/- 1.96 0.002% * 0.1621% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 16.56 +/- 0.40 0.001% * 0.2174% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 17.08 +/- 0.34 0.001% * 0.1318% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 16.71 +/- 0.65 0.001% * 0.0940% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 20.81 +/- 0.46 0.000% * 0.2313% (0.92 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 21.54 +/- 0.45 0.000% * 0.2418% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 22.56 +/- 0.86 0.000% * 0.1820% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 18.90 +/- 0.20 0.001% * 0.0558% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.487, support = 6.13, residual support = 38.1: HG LEU 104 - HN ASP- 105 4.17 +/- 0.18 78.356% * 51.6158% (0.45 6.56 41.72) = 83.687% kept HG2 LYS+ 106 - HN ASP- 105 5.45 +/- 0.31 16.686% * 47.1986% (0.69 3.91 19.60) = 16.296% kept HB3 LYS+ 121 - HN ASP- 105 6.96 +/- 0.88 4.845% * 0.1574% (0.45 0.02 0.02) = 0.016% HB3 LYS+ 111 - HN ASP- 105 13.66 +/- 0.98 0.067% * 0.1988% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 15.99 +/- 1.03 0.028% * 0.2130% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 17.93 +/- 1.50 0.014% * 0.3480% (0.99 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 21.66 +/- 0.53 0.004% * 0.2684% (0.76 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.236, support = 6.11, residual support = 37.4: HB2 LEU 104 - HN ASP- 105 2.24 +/- 0.21 83.298% * 58.9890% (0.22 6.53 41.72) = 88.773% kept QG2 ILE 103 - HN ASP- 105 3.20 +/- 0.38 15.988% * 38.8495% (0.34 2.81 3.61) = 11.222% kept QD2 LEU 40 - HN ASP- 105 5.08 +/- 0.35 0.660% * 0.3952% (0.49 0.02 0.02) = 0.005% QD1 LEU 67 - HN ASP- 105 9.03 +/- 2.68 0.048% * 0.3640% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN ASP- 105 11.36 +/- 0.27 0.005% * 0.3952% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 15.64 +/- 1.02 0.001% * 0.8047% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 17.69 +/- 0.60 0.000% * 0.2024% (0.25 0.02 0.02) = 0.000% Distance limit 3.07 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 = 3.76, residual support = 19.6: HB2 ASP- 105 - HN LYS+ 106 2.59 +/- 0.06 99.914% * 97.7884% (0.98 3.76 19.60) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.90 +/- 0.21 0.061% * 0.1636% (0.31 0.02 1.97) = 0.000% HG12 ILE 119 - HN LYS+ 106 11.02 +/- 0.33 0.017% * 0.2180% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 14.88 +/- 0.90 0.003% * 0.4755% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 16.45 +/- 0.29 0.002% * 0.4052% (0.76 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 15.80 +/- 0.75 0.002% * 0.0818% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.90 +/- 0.59 0.000% * 0.4429% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 24.40 +/- 0.74 0.000% * 0.4246% (0.80 0.02 0.02) = 0.000% Distance limit 3.37 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 = 5.19, residual support = 121.7: O QB LYS+ 106 - HN LYS+ 106 3.05 +/- 0.27 79.098% * 63.7232% (0.98 5.40 136.06) = 87.654% kept HB3 ASP- 105 - HN LYS+ 106 3.89 +/- 0.15 20.598% * 34.4617% (0.76 3.74 19.60) = 12.345% kept HB ILE 103 - HN LYS+ 106 7.95 +/- 0.36 0.267% * 0.1655% (0.69 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 12.99 +/- 0.34 0.014% * 0.2090% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 13.71 +/- 0.61 0.011% * 0.0904% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 18.88 +/- 2.11 0.002% * 0.1559% (0.65 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 18.59 +/- 0.49 0.002% * 0.2224% (0.92 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 19.60 +/- 0.35 0.001% * 0.2090% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 19.33 +/- 0.27 0.001% * 0.1750% (0.73 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 21.10 +/- 0.50 0.001% * 0.2325% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 20.39 +/- 0.86 0.001% * 0.1750% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 19.50 +/- 0.30 0.001% * 0.1268% (0.53 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 17.56 +/- 0.16 0.002% * 0.0536% (0.22 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.25, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 2.24, residual support = 2.39: QG2 THR 118 - HN LYS+ 106 4.34 +/- 0.27 100.000% *100.0000% (0.53 2.24 2.39) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.07 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.31, residual support = 40.8: HB2 PHE 95 - HN VAL 107 1.88 +/- 0.10 100.000% *100.0000% (1.00 2.31 40.79) = 100.000% kept Distance limit 4.20 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 2.33 +/- 0.05 99.978% * 98.4307% (0.99 3.33 55.06) = 100.000% kept HB3 PHE 45 - HN VAL 107 10.52 +/- 0.33 0.012% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 11.05 +/- 0.41 0.009% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 19.95 +/- 0.73 0.000% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 18.42 +/- 0.72 0.000% * 0.2236% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 23.38 +/- 0.81 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 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 = 4.87, residual support = 25.3: QB LYS+ 106 - HN VAL 107 3.38 +/- 0.07 96.171% * 95.1020% (0.53 4.87 25.33) = 99.990% kept HB3 ASP- 105 - HN VAL 107 5.97 +/- 0.25 3.285% * 0.1850% (0.25 0.02 0.02) = 0.007% HB ILE 56 - HN VAL 107 9.42 +/- 0.33 0.212% * 0.6849% (0.92 0.02 0.02) = 0.002% HB2 MET 92 - HN VAL 107 10.44 +/- 0.61 0.120% * 0.6654% (0.90 0.02 0.02) = 0.001% HB ILE 103 - HN VAL 107 9.95 +/- 0.50 0.161% * 0.1468% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 14.78 +/- 0.24 0.014% * 0.5388% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 17.38 +/- 0.31 0.005% * 0.7273% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 15.79 +/- 0.39 0.009% * 0.3050% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 20.25 +/- 0.20 0.002% * 0.7354% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 18.56 +/- 0.54 0.004% * 0.3611% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 16.58 +/- 0.85 0.008% * 0.1652% (0.22 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 18.47 +/- 0.35 0.004% * 0.2531% (0.34 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 18.39 +/- 2.13 0.005% * 0.1299% (0.18 0.02 0.02) = 0.000% Distance limit 3.77 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 = 55.1: QG1 VAL 107 - HN VAL 107 2.97 +/- 0.10 99.830% * 89.8521% (0.20 3.52 55.06) = 99.996% kept HG13 ILE 119 - HN VAL 107 9.61 +/- 0.96 0.101% * 2.5541% (0.99 0.02 0.02) = 0.003% HG2 LYS+ 121 - HN VAL 107 10.94 +/- 0.63 0.044% * 0.6425% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 107 13.57 +/- 0.82 0.013% * 1.5629% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 16.42 +/- 0.76 0.004% * 2.5711% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 15.70 +/- 0.60 0.005% * 1.5629% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 16.47 +/- 1.54 0.004% * 1.2543% (0.49 0.02 0.02) = 0.000% Distance limit 3.57 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 2.83 +/- 0.49 99.829% * 96.9662% (0.95 3.76 60.28) = 99.999% kept HB2 PRO 93 - HN VAL 108 9.85 +/- 0.45 0.089% * 0.5156% (0.95 0.02 0.02) = 0.000% HB ILE 119 - HN VAL 108 12.51 +/- 0.53 0.023% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 12.13 +/- 1.63 0.035% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 16.09 +/- 0.62 0.004% * 0.5342% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 13.20 +/- 0.51 0.016% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 21.05 +/- 0.42 0.001% * 0.4165% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 22.25 +/- 0.17 0.001% * 0.3744% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 23.10 +/- 0.52 0.000% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 22.34 +/- 1.12 0.001% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 27.21 +/- 1.59 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 34.41 +/- 3.05 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 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 3.34 +/- 0.07 99.848% * 91.5329% (0.28 2.97 9.35) = 99.997% kept HG13 ILE 119 - HN VAL 108 11.41 +/- 1.10 0.074% * 2.1002% (0.95 0.02 0.02) = 0.002% HG2 LYS+ 121 - HN VAL 108 12.77 +/- 0.57 0.034% * 1.0807% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 108 12.76 +/- 0.62 0.034% * 0.7573% (0.34 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 17.85 +/- 0.71 0.004% * 1.9258% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 19.98 +/- 0.71 0.002% * 2.0495% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 18.22 +/- 1.49 0.004% * 0.5536% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.247, support = 0.0198, residual support = 9.26: QG1 VAL 107 - HN VAL 108 4.05 +/- 0.06 99.680% * 8.8393% (0.25 0.02 9.35) = 99.003% kept HG LEU 63 - HN VAL 108 12.07 +/- 0.52 0.147% * 34.2108% (0.97 0.02 0.02) = 0.564% HG3 LYS+ 112 - HN VAL 108 11.88 +/- 0.48 0.163% * 21.5009% (0.61 0.02 0.02) = 0.395% QG2 VAL 24 - HN VAL 108 18.99 +/- 0.38 0.009% * 35.4490% (1.00 0.02 0.02) = 0.038% Distance limit 3.34 A violated in 19 structures by 0.71 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 = 26.9: O HA VAL 75 - HN ASP- 76 2.23 +/- 0.04 99.998% * 98.7019% (0.69 4.64 26.86) = 100.000% kept HA ALA 61 - HN ASP- 76 14.84 +/- 0.35 0.001% * 0.4253% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 16.40 +/- 0.27 0.001% * 0.5715% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 22.29 +/- 1.16 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 2.85 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 = 36.1: O HB2 ASP- 76 - HN ASP- 76 2.50 +/- 0.41 99.427% * 98.7677% (1.00 3.70 36.10) = 99.998% kept HB2 ASP- 78 - HN ASP- 76 6.33 +/- 0.45 0.563% * 0.3881% (0.73 0.02 4.45) = 0.002% HB2 ASN 28 - HN ASP- 76 13.34 +/- 0.23 0.007% * 0.0825% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 16.64 +/- 1.31 0.002% * 0.1190% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.42 +/- 0.44 0.000% * 0.5238% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 21.54 +/- 0.49 0.000% * 0.1190% (0.22 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.01 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 3.73, residual support = 36.1: O HB3 ASP- 76 - HN ASP- 76 3.00 +/- 0.37 99.547% * 89.7069% (0.28 3.74 36.10) = 99.995% kept HB2 ASP- 44 - HN ASP- 76 8.38 +/- 0.67 0.316% * 0.7745% (0.45 0.02 0.02) = 0.003% QG GLN 90 - HN ASP- 76 10.71 +/- 0.99 0.077% * 1.1176% (0.65 0.02 0.02) = 0.001% HB2 GLU- 29 - HN ASP- 76 13.47 +/- 1.01 0.016% * 1.6343% (0.95 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 76 12.69 +/- 0.65 0.022% * 0.9781% (0.57 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 76 14.55 +/- 0.89 0.009% * 1.4986% (0.87 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 16.89 +/- 1.79 0.005% * 0.8409% (0.49 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 16.50 +/- 1.18 0.005% * 0.5893% (0.34 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 20.96 +/- 0.63 0.001% * 1.6343% (0.95 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.73 +/- 0.56 0.002% * 0.8409% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 23.73 +/- 1.17 0.001% * 0.3846% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.97, residual support = 26.9: QG1 VAL 75 - HN ASP- 76 3.07 +/- 0.67 99.989% * 99.7156% (0.69 4.97 26.86) = 100.000% kept QD1 LEU 115 - HN ASP- 76 15.35 +/- 0.46 0.011% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.08 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 26.9: QG2 VAL 75 - HN ASP- 76 3.74 +/- 0.18 99.884% * 99.6073% (0.98 4.64 26.86) = 100.000% kept QG2 VAL 42 - HN ASP- 76 12.31 +/- 1.29 0.116% * 0.3927% (0.90 0.02 0.02) = 0.000% Distance limit 4.19 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 = 8.99: O HA2 GLY 109 - HN GLY 109 2.35 +/- 0.13 99.984% * 94.2644% (0.43 2.20 8.99) = 100.000% kept HA THR 118 - HN GLY 109 12.91 +/- 0.39 0.004% * 1.3100% (0.65 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 13.07 +/- 1.04 0.004% * 1.3941% (0.70 0.02 0.02) = 0.000% HA ALA 84 - HN GLY 109 12.54 +/- 0.44 0.004% * 1.1542% (0.58 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 14.33 +/- 0.46 0.002% * 1.4575% (0.73 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 15.07 +/- 0.46 0.002% * 0.4199% (0.21 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.22, 8.60, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.691, support = 0.0198, residual support = 0.0198: HG3 LYS+ 111 - HN GLY 109 5.95 +/- 0.71 93.924% * 20.3763% (0.70 0.02 0.02) = 94.972% kept HG12 ILE 89 - HN GLY 109 10.43 +/- 0.62 3.856% * 21.3024% (0.73 0.02 0.02) = 4.076% kept HG2 LYS+ 74 - HN GLY 109 13.32 +/- 0.74 0.914% * 13.3882% (0.46 0.02 0.02) = 0.607% HD2 LYS+ 112 - HN GLY 109 13.09 +/- 0.64 1.086% * 4.3683% (0.15 0.02 0.02) = 0.235% HG LEU 71 - HN GLY 109 21.26 +/- 0.59 0.058% * 14.2794% (0.49 0.02 0.02) = 0.041% HG3 LYS+ 99 - HN GLY 109 21.69 +/- 0.51 0.048% * 12.4970% (0.43 0.02 0.02) = 0.030% HG13 ILE 19 - HN GLY 109 21.80 +/- 0.67 0.049% * 8.2844% (0.28 0.02 0.02) = 0.020% HB3 LEU 71 - HN GLY 109 20.66 +/- 0.54 0.065% * 5.5041% (0.19 0.02 0.02) = 0.018% Distance limit 4.40 A violated in 20 structures by 1.50 A, eliminated. Peak unassigned. Peak 667 (0.90, 8.60, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 3.09, residual support = 8.15: QG1 VAL 108 - HN GLY 109 2.32 +/- 0.17 99.995% * 98.9381% (0.65 3.09 8.15) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.22 +/- 0.26 0.002% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 14.50 +/- 0.36 0.002% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 17.01 +/- 1.11 0.001% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 3.84 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 = 6.19: O HA2 GLY 109 - HN ALA 110 2.98 +/- 0.17 99.928% * 94.6434% (0.57 2.37 6.19) = 99.999% kept HA THR 118 - HN ALA 110 12.37 +/- 0.46 0.022% * 1.2234% (0.87 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 110 12.64 +/- 1.11 0.019% * 1.3020% (0.92 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 110 13.21 +/- 0.48 0.014% * 1.3611% (0.97 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 110 13.83 +/- 0.48 0.011% * 1.0779% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 15.10 +/- 0.37 0.006% * 0.3921% (0.28 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.233, support = 0.739, residual support = 5.31: HG2 PRO 93 - HN ALA 110 3.70 +/- 0.67 87.860% * 54.6666% (0.22 0.75 5.39) = 98.522% kept HB3 PRO 52 - HN ALA 110 5.83 +/- 1.47 10.847% * 6.4182% (0.98 0.02 0.02) = 1.428% kept QB LYS+ 106 - HN ALA 110 8.52 +/- 0.32 0.855% * 1.2958% (0.20 0.02 0.02) = 0.023% HG2 ARG+ 54 - HN ALA 110 11.36 +/- 1.07 0.212% * 3.1872% (0.49 0.02 0.02) = 0.014% HB3 ASP- 105 - HN ALA 110 13.01 +/- 0.42 0.068% * 2.9356% (0.45 0.02 0.02) = 0.004% HB3 GLN 90 - HN ALA 110 12.77 +/- 0.41 0.075% * 1.8205% (0.28 0.02 0.02) = 0.003% HG12 ILE 103 - HN ALA 110 16.32 +/- 0.43 0.016% * 5.2431% (0.80 0.02 0.02) = 0.002% QB LYS+ 66 - HN ALA 110 16.07 +/- 0.67 0.019% * 2.9356% (0.45 0.02 0.02) = 0.001% HG LEU 123 - HN ALA 110 18.35 +/- 0.64 0.009% * 6.4182% (0.98 0.02 0.02) = 0.001% HB ILE 103 - HN ALA 110 16.54 +/- 0.47 0.015% * 3.4450% (0.53 0.02 0.02) = 0.001% HB VAL 41 - HN ALA 110 18.17 +/- 0.47 0.009% * 4.2358% (0.65 0.02 0.02) = 0.001% QB LYS+ 81 - HN ALA 110 17.81 +/- 0.78 0.010% * 1.4578% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 23.16 +/- 2.00 0.002% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 22.87 +/- 0.38 0.002% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.04 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 2.55 +/- 0.16 99.777% * 90.9425% (0.69 2.12 9.58) = 99.999% kept HB3 LEU 115 - HN ALA 110 7.51 +/- 0.76 0.206% * 0.5135% (0.41 0.02 0.02) = 0.001% QB ALA 61 - HN ALA 110 12.08 +/- 0.35 0.010% * 1.1201% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 16.23 +/- 0.75 0.002% * 1.2379% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 17.43 +/- 0.59 0.001% * 1.1201% (0.90 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 17.87 +/- 1.32 0.001% * 0.9069% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 19.22 +/- 1.56 0.001% * 1.2242% (0.98 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 18.07 +/- 0.70 0.001% * 0.5135% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 17.36 +/- 1.09 0.001% * 0.2781% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 21.19 +/- 0.78 0.000% * 0.7575% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 22.36 +/- 1.38 0.000% * 1.0001% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 19.42 +/- 1.58 0.001% * 0.3855% (0.31 0.02 0.02) = 0.000% Distance limit 2.97 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 = 7.05, residual support = 313.5: O HB2 LYS+ 111 - HN LYS+ 111 3.43 +/- 0.29 67.773% * 98.2129% (1.00 7.06 313.71) = 99.929% kept QB GLU- 114 - HN LYS+ 111 3.97 +/- 0.33 32.152% * 0.1467% (0.53 0.02 1.35) = 0.071% HB ILE 119 - HN LYS+ 111 11.09 +/- 0.50 0.066% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 20.12 +/- 0.85 0.002% * 0.2734% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 22.65 +/- 0.67 0.001% * 0.2734% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 22.52 +/- 0.90 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 20.46 +/- 0.56 0.002% * 0.1250% (0.45 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 22.04 +/- 1.80 0.001% * 0.1047% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 24.69 +/- 0.60 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 22.91 +/- 0.55 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 28.63 +/- 0.48 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 26.21 +/- 0.52 0.000% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.07 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.17, residual support = 313.7: O HB3 LYS+ 111 - HN LYS+ 111 2.34 +/- 0.29 99.983% * 97.9628% (0.92 5.17 313.71) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 111 13.24 +/- 0.70 0.004% * 0.3679% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 111 13.28 +/- 0.45 0.004% * 0.4021% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 12.05 +/- 0.56 0.007% * 0.1686% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 16.14 +/- 1.34 0.001% * 0.3285% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 17.73 +/- 0.58 0.001% * 0.4021% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 18.40 +/- 1.15 0.001% * 0.1399% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 19.63 +/- 0.42 0.000% * 0.1141% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 26.02 +/- 1.29 0.000% * 0.1141% (0.28 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.02 A, kept. Peak 673 (1.22, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.55, residual support = 313.7: HG3 LYS+ 111 - HN LYS+ 111 3.25 +/- 0.30 99.672% * 98.8217% (0.92 6.55 313.71) = 100.000% kept HD2 LYS+ 112 - HN LYS+ 111 8.84 +/- 0.50 0.297% * 0.0646% (0.20 0.02 24.83) = 0.000% HG12 ILE 89 - HN LYS+ 111 14.71 +/- 0.64 0.013% * 0.3153% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 14.85 +/- 0.71 0.013% * 0.1981% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 22.14 +/- 0.51 0.001% * 0.2113% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.94 +/- 0.85 0.001% * 0.1849% (0.57 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 22.44 +/- 0.57 0.001% * 0.1226% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 21.30 +/- 0.59 0.001% * 0.0815% (0.25 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 1 structures by 0.12 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.3, residual support = 2.3: QD1 ILE 56 - HN LYS+ 111 3.28 +/- 0.34 99.952% * 97.6329% (0.76 2.30 2.30) = 100.000% kept HG3 LYS+ 121 - HN LYS+ 111 13.52 +/- 0.43 0.023% * 1.0705% (0.97 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 15.67 +/- 1.43 0.011% * 0.5399% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 15.16 +/- 0.38 0.012% * 0.3784% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 21.74 +/- 0.67 0.001% * 0.3784% (0.34 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.03 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.73, residual support = 234.7: O HA LYS+ 112 - HN LYS+ 112 2.77 +/- 0.04 99.993% * 99.5210% (0.87 5.73 234.65) = 100.000% kept HB THR 46 - HN LYS+ 112 14.66 +/- 0.63 0.005% * 0.1365% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 16.88 +/- 0.49 0.002% * 0.2427% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 26.03 +/- 1.33 0.000% * 0.0998% (0.25 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 676 (2.02, 8.49, 124.18 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 7.08, residual support = 24.8: HB2 LYS+ 111 - HN LYS+ 112 3.82 +/- 0.11 89.073% * 97.8573% (0.87 7.08 24.83) = 99.989% kept QB GLU- 114 - HN LYS+ 112 5.50 +/- 0.25 10.362% * 0.0886% (0.28 0.02 0.02) = 0.011% HB ILE 119 - HN LYS+ 112 10.51 +/- 0.55 0.219% * 0.1551% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 112 11.14 +/- 0.44 0.151% * 0.0886% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 112 10.81 +/- 0.48 0.181% * 0.0709% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 21.05 +/- 0.90 0.003% * 0.2551% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 23.32 +/- 1.01 0.002% * 0.3186% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 23.88 +/- 0.61 0.002% * 0.2551% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 27.47 +/- 0.63 0.001% * 0.2551% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 25.80 +/- 0.40 0.001% * 0.1551% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 22.69 +/- 0.44 0.002% * 0.0709% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 22.73 +/- 1.85 0.002% * 0.0558% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 29.40 +/- 0.31 0.000% * 0.1804% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 31.91 +/- 0.41 0.000% * 0.1933% (0.61 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.71, residual support = 234.7: O HB2 LYS+ 112 - HN LYS+ 112 2.18 +/- 0.43 99.960% * 96.4799% (0.76 5.71 234.65) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 9.63 +/- 0.57 0.031% * 0.0682% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 14.06 +/- 0.99 0.004% * 0.1659% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.61 +/- 0.31 0.002% * 0.2860% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 18.65 +/- 0.28 0.001% * 0.4082% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 18.83 +/- 1.21 0.000% * 0.4082% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 20.18 +/- 0.21 0.000% * 0.3037% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 19.20 +/- 0.37 0.000% * 0.1818% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 21.92 +/- 0.63 0.000% * 0.3835% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 28.45 +/- 2.09 0.000% * 0.4082% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 26.04 +/- 1.23 0.000% * 0.3693% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 23.74 +/- 1.11 0.000% * 0.1103% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 29.49 +/- 0.71 0.000% * 0.4267% (0.97 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.04 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 5.69, residual support = 234.6: O HB3 LYS+ 112 - HN LYS+ 112 3.18 +/- 0.29 92.330% * 60.6648% (0.90 5.66 234.65) = 96.661% kept HD2 LYS+ 112 - HN LYS+ 112 5.30 +/- 0.43 4.978% * 38.8370% (0.49 6.67 234.65) = 3.336% kept QG2 VAL 107 - HN LYS+ 112 5.87 +/- 0.19 2.616% * 0.0473% (0.20 0.02 0.02) = 0.002% QG2 THR 94 - HN LYS+ 112 10.63 +/- 0.27 0.073% * 0.2075% (0.87 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 19.36 +/- 0.49 0.002% * 0.1451% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 23.94 +/- 0.47 0.001% * 0.0983% (0.41 0.02 0.02) = 0.000% Distance limit 3.38 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 = 6.24, residual support = 234.7: HG2 LYS+ 112 - HN LYS+ 112 3.57 +/- 0.53 99.879% * 98.1784% (0.34 6.24 234.65) = 99.999% kept QB ALA 47 - HN LYS+ 112 13.16 +/- 0.52 0.057% * 0.7388% (0.80 0.02 0.02) = 0.000% QG1 VAL 42 - HN LYS+ 112 13.63 +/- 0.20 0.041% * 0.6337% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 14.93 +/- 0.36 0.023% * 0.4491% (0.49 0.02 0.02) = 0.000% Distance limit 4.05 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 4.02 +/- 0.16 99.902% * 96.8850% (0.76 1.74 8.57) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 15.13 +/- 0.48 0.037% * 1.4087% (0.97 0.02 0.02) = 0.001% QD2 LEU 123 - HN LYS+ 112 14.61 +/- 0.42 0.046% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 17.97 +/- 1.17 0.014% * 0.7105% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 25.21 +/- 0.54 0.002% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.22 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.93, residual support = 234.7: HG3 LYS+ 112 - HN LYS+ 112 3.62 +/- 0.13 99.672% * 99.2165% (0.87 5.93 234.65) = 100.000% kept HG LEU 63 - HN LYS+ 112 12.82 +/- 1.00 0.057% * 0.3781% (0.98 0.02 0.02) = 0.000% QG2 VAL 108 - HN LYS+ 112 9.76 +/- 0.46 0.270% * 0.0595% (0.15 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 24.24 +/- 0.36 0.001% * 0.3459% (0.90 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 1 structures by 0.36 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.07, residual support = 14.7: O HA LYS+ 112 - HN ASP- 113 3.57 +/- 0.02 99.979% * 99.4585% (0.74 5.07 14.67) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.30 +/- 0.37 0.011% * 0.2744% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 16.75 +/- 0.65 0.010% * 0.1543% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 28.02 +/- 1.23 0.000% * 0.1128% (0.21 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 684 (2.69, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.19, residual support = 13.6: O QB ASP- 113 - HN ASP- 113 2.10 +/- 0.14 100.000% *100.0000% (0.82 3.19 13.58) = 100.000% kept Distance limit 2.99 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 = 20.1: QG GLU- 114 - HN ASP- 113 4.54 +/- 0.26 98.854% * 92.8258% (0.26 2.56 20.10) = 99.984% kept HG2 PRO 52 - HN ASP- 113 11.76 +/- 1.18 0.419% * 1.7987% (0.65 0.02 0.02) = 0.008% HB2 PRO 58 - HN ASP- 113 10.88 +/- 0.60 0.570% * 1.1456% (0.41 0.02 0.02) = 0.007% HG2 MET 92 - HN ASP- 113 13.88 +/- 1.43 0.152% * 0.5869% (0.21 0.02 0.02) = 0.001% HB2 GLU- 79 - HN ASP- 113 25.86 +/- 0.71 0.003% * 0.8834% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 35.33 +/- 0.41 0.000% * 2.1727% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 34.52 +/- 0.96 0.001% * 0.5869% (0.21 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.13 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.825, support = 3.17, residual support = 6.03: HB2 LYS+ 111 - HN ASP- 113 3.18 +/- 0.38 88.503% * 63.6516% (0.85 3.16 5.07) = 93.601% kept QB GLU- 114 - HN ASP- 113 4.53 +/- 0.29 11.334% * 33.9770% (0.45 3.20 20.10) = 6.398% kept HB ILE 119 - HN ASP- 113 9.60 +/- 0.44 0.159% * 0.1005% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 22.33 +/- 0.90 0.001% * 0.3952% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 23.43 +/- 1.33 0.001% * 0.3616% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 24.53 +/- 0.68 0.001% * 0.3952% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 22.67 +/- 2.06 0.001% * 0.1513% (0.32 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 23.91 +/- 0.49 0.001% * 0.1808% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 28.64 +/- 0.62 0.000% * 0.2121% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 26.80 +/- 0.45 0.000% * 0.1005% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 33.41 +/- 0.44 0.000% * 0.3497% (0.74 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 29.01 +/- 0.42 0.000% * 0.1244% (0.26 0.02 0.02) = 0.000% Distance limit 4.35 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 = 5.02, residual support = 14.7: HB2 LYS+ 112 - HN ASP- 113 3.38 +/- 0.16 99.860% * 96.0177% (0.65 5.02 14.67) = 100.000% kept HD3 LYS+ 121 - HN ASP- 113 12.46 +/- 1.20 0.048% * 0.1877% (0.32 0.02 0.02) = 0.000% HB3 PRO 93 - HN ASP- 113 11.57 +/- 0.50 0.067% * 0.0772% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 15.24 +/- 0.40 0.012% * 0.3236% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 19.15 +/- 0.37 0.003% * 0.4618% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 19.61 +/- 1.19 0.003% * 0.4618% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 20.19 +/- 0.26 0.002% * 0.3436% (0.59 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 23.19 +/- 0.70 0.001% * 0.4339% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 20.97 +/- 0.36 0.002% * 0.2056% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 25.40 +/- 1.37 0.001% * 0.4178% (0.71 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 29.37 +/- 2.02 0.000% * 0.4618% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 30.10 +/- 0.86 0.000% * 0.4828% (0.82 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 25.38 +/- 1.14 0.001% * 0.1247% (0.21 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.07 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.748, support = 4.58, residual support = 14.7: HB3 LYS+ 112 - HN ASP- 113 3.46 +/- 0.38 90.344% * 58.5556% (0.76 4.52 14.67) = 95.251% kept HD2 LYS+ 112 - HN ASP- 113 5.88 +/- 0.68 6.453% * 40.8429% (0.41 5.81 14.67) = 4.745% kept QG2 VAL 107 - HN ASP- 113 6.19 +/- 0.14 3.111% * 0.0572% (0.17 0.02 0.02) = 0.003% QG2 THR 94 - HN ASP- 113 11.23 +/- 0.32 0.088% * 0.2505% (0.74 0.02 0.02) = 0.000% HG13 ILE 103 - HN ASP- 113 19.25 +/- 0.50 0.003% * 0.1752% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 24.40 +/- 0.51 0.001% * 0.1187% (0.35 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.05 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.21, residual support = 20.1: O HA ASP- 113 - HN GLU- 114 3.63 +/- 0.02 99.230% * 97.9821% (1.00 3.21 20.10) = 99.997% kept HA ILE 56 - HN GLU- 114 8.72 +/- 0.44 0.539% * 0.3707% (0.61 0.02 0.02) = 0.002% HA PHE 59 - HN GLU- 114 10.19 +/- 0.55 0.212% * 0.3707% (0.61 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 114 16.21 +/- 0.35 0.013% * 0.2975% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 21.54 +/- 0.55 0.002% * 0.4894% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 20.16 +/- 0.51 0.003% * 0.0943% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 27.85 +/- 0.73 0.000% * 0.3954% (0.65 0.02 0.02) = 0.000% Distance limit 4.30 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 = 3.21, residual support = 20.1: QB ASP- 113 - HN GLU- 114 2.49 +/- 0.16 99.994% * 99.8566% (0.97 3.21 20.10) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 13.05 +/- 0.51 0.006% * 0.1434% (0.22 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.32, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 38.3: QG GLU- 114 - HN GLU- 114 2.66 +/- 0.34 99.977% * 97.7476% (0.84 4.44 38.29) = 100.000% kept HG2 PRO 52 - HN GLU- 114 12.20 +/- 1.05 0.014% * 0.5167% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 114 13.43 +/- 1.37 0.009% * 0.4028% (0.76 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 25.09 +/- 0.79 0.000% * 0.4727% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 32.72 +/- 0.90 0.000% * 0.4028% (0.76 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 33.93 +/- 0.60 0.000% * 0.4572% (0.87 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.859, support = 2.97, residual support = 24.2: O QB GLU- 114 - HN GLU- 114 2.22 +/- 0.15 49.319% * 61.1346% (0.84 3.57 38.29) = 61.824% kept HB2 LYS+ 111 - HN GLU- 114 2.30 +/- 0.62 50.681% * 36.7358% (0.90 2.00 1.35) = 38.176% kept HG2 PRO 68 - HN GLU- 114 21.70 +/- 2.15 0.000% * 0.2814% (0.69 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 114 21.92 +/- 0.84 0.000% * 0.3875% (0.95 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 22.85 +/- 0.68 0.000% * 0.3130% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 22.49 +/- 1.46 0.000% * 0.2484% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 23.69 +/- 0.71 0.000% * 0.3875% (0.95 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 32.07 +/- 0.63 0.000% * 0.4096% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 27.31 +/- 0.74 0.000% * 0.1021% (0.25 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.52, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 0.492, residual support = 1.35: HB3 LYS+ 111 - HN GLU- 114 3.13 +/- 0.28 99.751% * 82.0546% (0.92 0.49 1.35) = 99.994% kept HD2 LYS+ 121 - HN GLU- 114 9.67 +/- 0.94 0.172% * 1.4855% (0.41 0.02 0.02) = 0.003% HB3 LYS+ 121 - HN GLU- 114 11.44 +/- 0.48 0.053% * 3.5419% (0.98 0.02 0.02) = 0.002% QD LYS+ 66 - HN GLU- 114 15.32 +/- 1.32 0.010% * 2.8934% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 16.67 +/- 0.62 0.006% * 3.2407% (0.90 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 17.79 +/- 0.58 0.004% * 3.5419% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 19.09 +/- 1.11 0.002% * 1.2326% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 22.30 +/- 0.53 0.001% * 1.0047% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 27.82 +/- 1.46 0.000% * 1.0047% (0.28 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 694 (1.14, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.51, support = 0.695, residual support = 1.17: QG2 VAL 107 - HN GLU- 114 4.67 +/- 0.23 89.234% * 45.2690% (0.53 0.67 1.25) = 93.909% kept HD3 LYS+ 112 - HN GLU- 114 7.00 +/- 0.44 8.286% * 25.8464% (0.15 1.30 0.02) = 4.979% kept HG13 ILE 119 - HN GLU- 114 9.07 +/- 0.97 2.129% * 22.1769% (0.73 0.24 0.02) = 1.098% kept HG2 LYS+ 121 - HN GLU- 114 12.24 +/- 0.62 0.292% * 1.9692% (0.76 0.02 0.02) = 0.013% QB ALA 20 - HN GLU- 114 20.18 +/- 0.70 0.014% * 2.5710% (1.00 0.02 0.02) = 0.001% HG13 ILE 103 - HN GLU- 114 16.85 +/- 0.62 0.042% * 0.3976% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 25.35 +/- 0.91 0.004% * 1.7700% (0.69 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.08 A, kept. Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.86, residual support = 14.9: O HA GLU- 100 - HN GLY 101 2.89 +/- 0.36 99.986% * 96.9913% (0.57 3.86 14.95) = 100.000% kept HA GLN 30 - HN GLY 101 14.87 +/- 1.13 0.009% * 0.5381% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 16.51 +/- 0.88 0.004% * 0.5381% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 25.97 +/- 0.91 0.000% * 0.8562% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 25.79 +/- 0.85 0.000% * 0.6094% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 29.59 +/- 1.41 0.000% * 0.4668% (0.53 0.02 0.02) = 0.000% Distance limit 3.73 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 2.92 +/- 0.03 99.996% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 16.19 +/- 0.84 0.004% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.58 +/- 0.62 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.82, 10.11, 128.03 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 6.39, residual support = 75.9: O HA GLU- 100 - HN GLU- 100 2.26 +/- 0.11 99.997% * 98.1593% (0.57 6.39 75.94) = 100.000% kept HA GLN 30 - HN GLU- 100 13.73 +/- 0.57 0.002% * 0.3292% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 17.93 +/- 0.65 0.000% * 0.3292% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 25.99 +/- 0.64 0.000% * 0.5238% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 25.09 +/- 0.43 0.000% * 0.3728% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 29.99 +/- 1.27 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.14 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 2.56 +/- 0.18 99.984% * 97.4577% (0.69 4.33 75.94) = 100.000% kept QB GLN 32 - HN GLU- 100 11.58 +/- 0.52 0.013% * 0.6418% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 15.63 +/- 0.91 0.002% * 0.6418% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 20.48 +/- 0.80 0.000% * 0.6193% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 21.06 +/- 1.84 0.000% * 0.1458% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 24.62 +/- 0.49 0.000% * 0.1820% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 26.85 +/- 2.47 0.000% * 0.1296% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 28.76 +/- 1.98 0.000% * 0.1820% (0.28 0.02 0.02) = 0.000% Distance limit 3.99 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 4.47 +/- 0.09 99.773% * 99.1246% (0.73 5.61 40.41) = 99.999% kept HB VAL 43 - HN GLU- 100 12.57 +/- 0.48 0.213% * 0.4068% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 24.69 +/- 0.59 0.004% * 0.3722% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 20.65 +/- 0.52 0.011% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.20 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 3.21 +/- 0.20 98.964% * 98.3955% (0.90 6.39 40.41) = 99.997% kept HG2 LYS+ 38 - HN GLU- 100 7.15 +/- 0.47 0.941% * 0.3314% (0.97 0.02 0.02) = 0.003% HB2 LEU 31 - HN GLU- 100 10.82 +/- 0.53 0.075% * 0.1944% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 18.37 +/- 0.40 0.003% * 0.3248% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 16.31 +/- 0.60 0.006% * 0.1060% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 18.50 +/- 0.53 0.003% * 0.2083% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.98 +/- 0.46 0.005% * 0.0764% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 20.43 +/- 0.65 0.002% * 0.1412% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 24.89 +/- 0.97 0.001% * 0.2221% (0.65 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 702 (1.77, 8.33, 118.17 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.76, residual support = 176.8: O HB2 LYS+ 99 - HN LYS+ 99 2.89 +/- 0.13 99.918% * 98.8599% (0.99 4.76 176.78) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.67 +/- 0.51 0.041% * 0.3963% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 11.33 +/- 0.47 0.030% * 0.0260% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 21.13 +/- 0.78 0.001% * 0.2372% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 23.35 +/- 0.63 0.000% * 0.4107% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 15.45 +/- 1.09 0.005% * 0.0156% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 17.02 +/- 0.61 0.003% * 0.0273% (0.07 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 16.99 +/- 0.66 0.003% * 0.0270% (0.06 0.02 0.02) = 0.000% Distance limit 3.30 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 = 3.63, residual support = 15.9: QB LEU 98 - HN LYS+ 99 3.03 +/- 0.04 98.667% * 93.2028% (0.57 3.63 15.92) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 99 13.92 +/- 1.71 0.016% * 0.7868% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 30 8.94 +/- 1.04 0.199% * 0.0534% (0.06 0.02 14.93) = 0.000% HG LEU 73 - HN GLN 30 6.81 +/- 0.47 0.853% * 0.0092% (0.01 0.02 4.98) = 0.000% HB3 LEU 67 - HN LYS+ 99 13.65 +/- 2.34 0.017% * 0.4067% (0.45 0.02 0.02) = 0.000% HG LEU 80 - HN GLN 30 9.91 +/- 0.67 0.087% * 0.0477% (0.05 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 99 12.63 +/- 0.69 0.020% * 0.1400% (0.15 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 11.33 +/- 0.58 0.038% * 0.0575% (0.06 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 18.19 +/- 0.26 0.002% * 0.7577% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 11.63 +/- 0.46 0.032% * 0.0498% (0.05 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 18.60 +/- 0.81 0.002% * 0.8135% (0.90 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 17.68 +/- 0.44 0.003% * 0.5502% (0.61 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 19.23 +/- 0.64 0.002% * 0.8754% (0.97 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 18.92 +/- 1.28 0.002% * 0.7263% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 19.12 +/- 0.62 0.002% * 0.7577% (0.84 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 11.50 +/- 0.38 0.033% * 0.0337% (0.04 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 16.53 +/- 0.62 0.004% * 0.2522% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 15.10 +/- 2.06 0.010% * 0.0184% (0.02 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 23.07 +/- 1.67 0.001% * 0.2800% (0.31 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 16.28 +/- 0.44 0.004% * 0.0361% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.57 +/- 0.84 0.004% * 0.0267% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 20.02 +/- 0.29 0.001% * 0.0498% (0.05 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 19.77 +/- 0.99 0.001% * 0.0166% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 25.20 +/- 2.24 0.000% * 0.0517% (0.06 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.781, support = 3.13, residual support = 18.4: QD2 LEU 104 - HN LYS+ 99 3.24 +/- 0.34 82.602% * 46.4327% (0.80 2.96 18.92) = 82.489% kept QD1 LEU 98 - HN LYS+ 99 4.39 +/- 0.16 15.350% * 53.0366% (0.69 3.94 15.92) = 17.510% kept QD1 ILE 19 - HN GLN 30 6.22 +/- 0.45 1.912% * 0.0167% (0.04 0.02 14.93) = 0.001% QD1 ILE 19 - HN LYS+ 99 15.88 +/- 0.68 0.007% * 0.2537% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 14.47 +/- 0.51 0.012% * 0.0873% (0.22 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 11.56 +/- 0.48 0.046% * 0.0177% (0.05 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.81 +/- 0.44 0.003% * 0.1210% (0.31 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 11.74 +/- 0.61 0.041% * 0.0057% (0.01 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 13.05 +/- 0.32 0.021% * 0.0080% (0.02 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 16.25 +/- 0.40 0.006% * 0.0206% (0.05 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.834, support = 4.06, residual support = 18.4: QD1 LEU 104 - HN LYS+ 99 4.09 +/- 0.47 46.984% * 93.8276% (0.87 4.13 18.92) = 95.914% kept QD1 LEU 73 - HN GLN 30 4.07 +/- 0.37 50.558% * 3.7103% (0.06 2.49 4.98) = 4.081% kept QD1 LEU 73 - HN LYS+ 99 10.95 +/- 0.43 0.135% * 0.4541% (0.87 0.02 0.02) = 0.001% QD1 LEU 63 - HN LYS+ 99 11.18 +/- 0.60 0.115% * 0.4541% (0.87 0.02 0.02) = 0.001% QD2 LEU 80 - HN GLN 30 7.72 +/- 0.38 1.093% * 0.0341% (0.07 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 11.14 +/- 0.63 0.125% * 0.1456% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - HN GLN 30 8.02 +/- 0.43 0.876% * 0.0141% (0.03 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 13.56 +/- 0.60 0.037% * 0.2152% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 16.00 +/- 0.68 0.013% * 0.5189% (0.99 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 16.35 +/- 0.54 0.011% * 0.5224% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 14.91 +/- 0.67 0.020% * 0.0298% (0.06 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 15.67 +/- 0.54 0.014% * 0.0298% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 15.70 +/- 0.80 0.015% * 0.0096% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 20.59 +/- 0.72 0.003% * 0.0343% (0.07 0.02 0.02) = 0.000% Distance limit 4.01 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 = 4.09, residual support = 11.1: HB3 PHE 97 - HN LEU 98 3.70 +/- 0.05 99.557% * 97.5817% (0.65 4.09 11.06) = 99.997% kept HB2 GLU- 100 - HN LEU 98 9.50 +/- 0.39 0.365% * 0.6609% (0.90 0.02 0.02) = 0.002% QG GLN 32 - HN LEU 98 12.85 +/- 0.62 0.060% * 0.3877% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 18.32 +/- 0.91 0.007% * 0.6155% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 19.08 +/- 0.46 0.005% * 0.5901% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 18.76 +/- 0.33 0.006% * 0.1641% (0.22 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 708 (1.84, 9.69, 125.68 ppm): 14 chemical-shift based assignments, quality = 0.651, support = 5.23, residual support = 30.3: HB VAL 41 - HN LEU 98 3.29 +/- 0.62 90.888% * 68.2137% (0.65 5.33 30.54) = 97.063% kept HG12 ILE 103 - HN LEU 98 5.69 +/- 0.38 6.336% * 29.5337% (0.80 1.87 24.14) = 2.930% kept HB ILE 103 - HN LEU 98 7.27 +/- 0.22 1.073% * 0.2080% (0.53 0.02 24.14) = 0.003% HB3 ASP- 105 - HN LEU 98 7.45 +/- 0.19 0.883% * 0.1772% (0.45 0.02 0.66) = 0.002% QB LYS+ 106 - HN LEU 98 8.05 +/- 0.41 0.658% * 0.0782% (0.20 0.02 0.02) = 0.001% QB LYS+ 33 - HN LEU 98 11.60 +/- 0.38 0.074% * 0.1348% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 98 12.65 +/- 0.43 0.040% * 0.1772% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 98 14.76 +/- 1.60 0.024% * 0.2238% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 98 16.57 +/- 1.04 0.008% * 0.3875% (0.98 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 21.11 +/- 1.54 0.002% * 0.3875% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 17.01 +/- 0.35 0.006% * 0.0880% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 19.16 +/- 0.46 0.003% * 0.0880% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 20.55 +/- 0.52 0.002% * 0.1099% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 22.80 +/- 0.93 0.001% * 0.1924% (0.49 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.04 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 5.17, residual support = 82.0: O QB LEU 98 - HN LEU 98 2.89 +/- 0.10 97.983% * 97.1155% (0.84 5.17 82.05) = 99.998% kept HB VAL 42 - HN LEU 98 5.64 +/- 0.31 1.891% * 0.0788% (0.18 0.02 0.68) = 0.002% HD3 LYS+ 121 - HN LEU 98 13.09 +/- 1.98 0.029% * 0.4489% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 98 11.05 +/- 2.12 0.050% * 0.1002% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 14.80 +/- 0.61 0.006% * 0.4459% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 14.94 +/- 0.64 0.005% * 0.2911% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 16.02 +/- 0.67 0.004% * 0.4410% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.75 +/- 0.77 0.015% * 0.1002% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 15.24 +/- 0.29 0.005% * 0.2547% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 15.60 +/- 1.32 0.005% * 0.2367% (0.53 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 14.30 +/- 0.44 0.007% * 0.1535% (0.34 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 20.81 +/- 1.40 0.001% * 0.2547% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 17.66 +/- 0.70 0.002% * 0.0788% (0.18 0.02 0.02) = 0.000% Distance limit 3.43 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 = 4.63, residual support = 9.94: QD2 LEU 40 - HN LEU 98 2.84 +/- 0.37 96.200% * 98.3362% (0.97 4.63 9.94) = 99.990% kept QG2 ILE 103 - HN LEU 98 5.73 +/- 0.26 1.802% * 0.3818% (0.87 0.02 24.14) = 0.007% QD1 LEU 67 - HN LEU 98 8.39 +/- 1.47 0.352% * 0.4164% (0.95 0.02 0.02) = 0.002% QD1 ILE 103 - HN LEU 98 6.00 +/- 0.42 1.481% * 0.0871% (0.20 0.02 24.14) = 0.001% QD2 LEU 71 - HN LEU 98 8.81 +/- 0.32 0.140% * 0.1224% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 12.58 +/- 1.00 0.019% * 0.3196% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 15.37 +/- 0.63 0.005% * 0.3364% (0.76 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.354, support = 4.4, residual support = 72.4: QD1 LEU 98 - HN LEU 98 3.56 +/- 0.42 52.353% * 60.1383% (0.38 4.82 82.05) = 83.831% kept QG1 VAL 41 - HN LEU 98 3.89 +/- 0.27 30.991% * 13.9007% (0.15 2.71 30.54) = 11.471% kept QG1 VAL 43 - HN LEU 98 4.48 +/- 0.19 13.509% * 9.6991% (0.28 1.05 0.44) = 3.489% kept QD2 LEU 104 - HN LEU 98 5.75 +/- 0.28 3.042% * 14.9221% (0.99 0.45 5.69) = 1.209% kept QG2 VAL 18 - HN LEU 98 10.91 +/- 0.51 0.067% * 0.3234% (0.49 0.02 0.02) = 0.001% QD1 ILE 19 - HN LEU 98 12.90 +/- 0.60 0.025% * 0.6134% (0.92 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 98 14.26 +/- 0.45 0.013% * 0.4030% (0.61 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.193, support = 4.57, residual support = 65.4: QD2 LEU 98 - HN LEU 98 3.16 +/- 0.64 74.654% * 30.3859% (0.15 4.68 82.05) = 69.021% kept QG2 VAL 41 - HN LEU 98 4.38 +/- 0.56 17.132% * 54.3869% (0.28 4.65 30.54) = 28.351% kept QD1 LEU 104 - HN LEU 98 5.25 +/- 0.57 7.154% * 11.9648% (0.31 0.92 5.69) = 2.604% kept QD1 LEU 63 - HN LEU 98 8.17 +/- 0.61 0.399% * 0.7550% (0.90 0.02 0.02) = 0.009% QD1 LEU 73 - HN LEU 98 8.04 +/- 0.39 0.354% * 0.7550% (0.90 0.02 0.02) = 0.008% QD2 LEU 63 - HN LEU 98 8.51 +/- 0.52 0.263% * 0.7031% (0.84 0.02 0.02) = 0.006% QD2 LEU 80 - HN LEU 98 13.32 +/- 0.68 0.018% * 0.4429% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 98 13.77 +/- 0.56 0.015% * 0.4766% (0.57 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 14.06 +/- 1.14 0.013% * 0.1299% (0.15 0.02 0.02) = 0.000% Distance limit 3.90 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 2.33 +/- 0.11 99.142% * 98.7272% (0.95 4.85 62.65) = 99.998% kept QE LYS+ 106 - HN PHE 97 5.64 +/- 0.73 0.797% * 0.2266% (0.53 0.02 8.39) = 0.002% QE LYS+ 99 - HN PHE 97 8.94 +/- 0.39 0.034% * 0.2612% (0.61 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 9.90 +/- 0.56 0.019% * 0.0754% (0.18 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 14.17 +/- 0.58 0.002% * 0.4157% (0.97 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 12.46 +/- 0.57 0.004% * 0.1469% (0.34 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 16.82 +/- 0.47 0.001% * 0.1469% (0.34 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.63, 8.40, 123.79 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.6, residual support = 46.1: HG2 MET 96 - HN PHE 97 3.45 +/- 0.33 99.978% * 99.4690% (0.73 5.60 46.12) = 100.000% kept HB2 PRO 52 - HN PHE 97 18.71 +/- 1.81 0.005% * 0.4090% (0.84 0.02 0.02) = 0.000% HB2 ASP- 62 - HN PHE 97 15.04 +/- 0.72 0.017% * 0.1221% (0.25 0.02 0.02) = 0.000% Distance limit 4.60 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 3.54 +/- 0.09 98.518% * 96.5113% (0.34 5.20 62.65) = 99.995% kept HB VAL 107 - HN PHE 97 7.20 +/- 0.15 1.404% * 0.3027% (0.28 0.02 0.75) = 0.004% HB2 GLU- 100 - HN PHE 97 12.70 +/- 0.56 0.048% * 0.6603% (0.61 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 97 15.96 +/- 0.69 0.012% * 0.9094% (0.84 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 18.21 +/- 0.82 0.006% * 1.0863% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 16.18 +/- 0.39 0.011% * 0.5299% (0.49 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.472, support = 5.43, residual support = 48.5: HB2 MET 96 - HN PHE 97 4.17 +/- 0.15 84.544% * 35.2415% (0.31 6.07 46.12) = 75.647% kept HB2 ASP- 105 - HN PHE 97 5.59 +/- 0.27 15.150% * 63.3065% (0.98 3.44 55.79) = 24.351% kept HG2 GLU- 100 - HN PHE 97 12.64 +/- 0.48 0.113% * 0.2873% (0.76 0.02 0.02) = 0.001% HG12 ILE 119 - HN PHE 97 13.07 +/- 0.65 0.094% * 0.1546% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 97 15.97 +/- 1.04 0.032% * 0.3371% (0.90 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 18.00 +/- 0.69 0.014% * 0.3140% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 19.06 +/- 0.66 0.010% * 0.3010% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 14.76 +/- 0.48 0.044% * 0.0580% (0.15 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.06 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 4.51 +/- 0.07 99.586% * 91.3872% (0.15 6.07 46.12) = 99.994% kept HB2 MET 92 - HN PHE 97 14.39 +/- 0.80 0.101% * 1.6915% (0.87 0.02 0.02) = 0.002% HB3 GLN 30 - HN PHE 97 14.27 +/- 0.32 0.101% * 1.4160% (0.73 0.02 0.02) = 0.002% HB ILE 56 - HN PHE 97 14.07 +/- 0.29 0.110% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 15.26 +/- 0.20 0.067% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 18.24 +/- 0.27 0.023% * 1.9115% (0.98 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 97 21.99 +/- 1.87 0.010% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 29.38 +/- 2.68 0.002% * 1.1040% (0.57 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.35 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 0.911, residual support = 0.846: QG2 ILE 103 - HN PHE 97 3.58 +/- 0.38 91.094% * 37.9979% (0.61 0.89 0.76) = 87.891% kept QD2 LEU 40 - HN PHE 97 5.49 +/- 0.33 8.125% * 58.5990% (0.76 1.09 1.45) = 12.090% kept QD1 LEU 67 - HN PHE 97 9.35 +/- 1.89 0.591% * 1.0261% (0.73 0.02 0.02) = 0.015% HB VAL 75 - HN PHE 97 12.06 +/- 0.95 0.080% * 1.3367% (0.95 0.02 0.02) = 0.003% QD1 ILE 119 - HN PHE 97 11.68 +/- 0.27 0.088% * 0.3524% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 97 14.83 +/- 0.50 0.021% * 0.6878% (0.49 0.02 0.02) = 0.000% Distance limit 4.09 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 3.55 +/- 0.09 99.497% * 95.7142% (0.24 4.00 11.99) = 99.994% kept HB3 TRP 87 - HN MET 96 8.71 +/- 0.30 0.477% * 1.0876% (0.54 0.02 0.02) = 0.005% HG3 GLN 116 - HN MET 96 16.95 +/- 0.54 0.009% * 0.9351% (0.46 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 19.58 +/- 0.40 0.004% * 1.8830% (0.93 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 15.73 +/- 0.55 0.013% * 0.3802% (0.19 0.02 0.02) = 0.000% Distance limit 3.94 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 2.74 +/- 0.18 99.770% * 98.0893% (0.94 4.07 115.56) = 99.999% kept HB2 ASP- 105 - HN MET 96 8.04 +/- 0.32 0.171% * 0.2167% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 10.56 +/- 0.53 0.033% * 0.3510% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 13.86 +/- 0.72 0.007% * 0.3320% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.39 +/- 0.67 0.005% * 0.3127% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 15.47 +/- 0.66 0.003% * 0.3694% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 13.28 +/- 0.97 0.010% * 0.0746% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 18.78 +/- 0.44 0.001% * 0.2543% (0.50 0.02 0.02) = 0.000% Distance limit 3.70 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 2.59 +/- 0.16 99.944% * 97.5401% (0.57 3.97 115.56) = 100.000% kept HB2 LEU 40 - HN MET 96 11.04 +/- 0.52 0.018% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 11.21 +/- 1.26 0.023% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 11.98 +/- 1.25 0.013% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 17.13 +/- 0.66 0.001% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 19.76 +/- 2.02 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 27.28 +/- 2.90 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.49 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 3.65 +/- 0.21 99.201% * 76.2797% (0.19 1.50 16.41) = 99.966% kept HB2 LEU 71 - HN MET 96 9.70 +/- 0.27 0.303% * 4.4580% (0.82 0.02 0.02) = 0.018% HG2 PRO 93 - HN MET 96 10.57 +/- 0.31 0.181% * 2.5016% (0.46 0.02 0.02) = 0.006% QB LYS+ 102 - HN MET 96 12.13 +/- 0.33 0.081% * 3.7319% (0.69 0.02 0.02) = 0.004% QB LYS+ 65 - HN MET 96 13.77 +/- 0.29 0.037% * 4.2927% (0.79 0.02 0.02) = 0.002% HB2 LYS+ 99 - HN MET 96 11.59 +/- 0.59 0.107% * 1.4289% (0.26 0.02 0.02) = 0.002% QB LYS+ 66 - HN MET 96 12.56 +/- 0.47 0.065% * 1.2815% (0.24 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 15.94 +/- 0.47 0.015% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 16.85 +/- 0.78 0.011% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.03 A, kept. Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.5, residual support = 1.96: QG2 THR 94 - HN MET 96 4.07 +/- 0.15 99.022% * 95.3405% (0.85 1.50 1.96) = 99.993% kept HB3 LEU 71 - HN MET 96 11.06 +/- 0.41 0.262% * 1.3380% (0.89 0.02 0.02) = 0.004% HG12 ILE 89 - HN MET 96 9.52 +/- 0.25 0.617% * 0.3149% (0.21 0.02 0.02) = 0.002% HB3 LYS+ 112 - HN MET 96 16.54 +/- 0.43 0.023% * 1.2269% (0.82 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN MET 96 17.19 +/- 0.71 0.019% * 1.3864% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN MET 96 14.17 +/- 0.59 0.058% * 0.3933% (0.26 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 724 (0.75, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.757, support = 2.96, residual support = 16.4: QG1 VAL 43 - HN MET 96 4.08 +/- 0.29 95.853% * 96.6032% (0.76 2.96 16.41) = 99.970% kept QG2 VAL 18 - HN MET 96 8.28 +/- 0.55 1.587% * 0.7874% (0.91 0.02 0.02) = 0.013% QG1 VAL 41 - HN MET 96 8.57 +/- 0.24 1.267% * 0.4949% (0.57 0.02 0.02) = 0.007% QG2 THR 46 - HN MET 96 9.53 +/- 0.44 0.651% * 0.8141% (0.94 0.02 0.02) = 0.006% QD2 LEU 104 - HN MET 96 9.90 +/- 0.17 0.504% * 0.5925% (0.69 0.02 0.02) = 0.003% QD1 ILE 19 - HN MET 96 12.35 +/- 0.31 0.139% * 0.7078% (0.82 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.03 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.706, support = 0.0198, residual support = 0.0556: QD1 LEU 63 - HN MET 96 5.90 +/- 0.26 32.292% * 19.4267% (0.85 0.02 0.02) = 56.194% kept QD2 LEU 63 - HN MET 96 7.45 +/- 0.34 8.146% * 18.0932% (0.79 0.02 0.02) = 13.202% kept QD2 LEU 98 - HN MET 96 5.77 +/- 0.55 38.104% * 3.3423% (0.15 0.02 0.33) = 11.408% kept QD1 LEU 73 - HN MET 96 7.97 +/- 0.62 5.618% * 19.4267% (0.85 0.02 0.02) = 9.777% kept QG2 VAL 41 - HN MET 96 7.10 +/- 0.43 11.374% * 6.0227% (0.26 0.02 0.02) = 6.136% kept QD1 LEU 104 - HN MET 96 9.46 +/- 0.50 2.001% * 6.6858% (0.29 0.02 0.02) = 1.198% kept QD2 LEU 115 - HN MET 96 10.62 +/- 0.54 0.998% * 12.2638% (0.54 0.02 0.02) = 1.096% kept QD2 LEU 80 - HN MET 96 11.10 +/- 0.75 0.762% * 11.3966% (0.50 0.02 0.02) = 0.778% QD1 LEU 80 - HN MET 96 11.49 +/- 1.29 0.705% * 3.3423% (0.15 0.02 0.02) = 0.211% Distance limit 4.40 A violated in 5 structures by 0.45 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 = 0.669, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN MET 96 6.14 +/- 0.28 67.997% * 55.1266% (0.72 0.02 0.02) = 83.783% kept QG2 VAL 83 - HN MET 96 7.94 +/- 0.56 16.298% * 35.1112% (0.46 0.02 0.02) = 12.791% kept QD2 LEU 31 - HN MET 96 7.93 +/- 0.54 15.705% * 9.7622% (0.13 0.02 0.02) = 3.427% kept Distance limit 4.27 A violated in 20 structures by 1.47 A, eliminated. Peak unassigned. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.87, residual support = 73.6: O HB2 PHE 95 - HN PHE 95 2.36 +/- 0.05 100.000% *100.0000% (0.87 3.87 73.55) = 100.000% kept Distance limit 3.85 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 = 73.6: O HB3 PHE 95 - HN PHE 95 3.58 +/- 0.03 99.956% * 99.3272% (0.98 4.20 73.55) = 100.000% kept HG2 GLN 116 - HN PHE 95 13.15 +/- 0.63 0.043% * 0.4565% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 23.18 +/- 0.45 0.001% * 0.2163% (0.45 0.02 0.02) = 0.000% Distance limit 4.32 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 = 3.25, residual support = 40.8: HB VAL 107 - HN PHE 95 3.10 +/- 0.25 99.604% * 98.3890% (0.99 3.25 40.79) = 99.998% kept HB3 PHE 45 - HN PHE 95 8.21 +/- 0.27 0.333% * 0.4201% (0.69 0.02 1.89) = 0.001% QE LYS+ 112 - HN PHE 95 11.01 +/- 0.34 0.055% * 0.4201% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 95 16.48 +/- 0.73 0.005% * 0.2296% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 19.54 +/- 0.78 0.002% * 0.4201% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 22.35 +/- 0.81 0.001% * 0.1210% (0.20 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.867, support = 4.16, residual support = 14.6: QG2 THR 94 - HN PHE 95 1.98 +/- 0.17 96.525% * 98.5785% (0.87 4.16 14.61) = 99.996% kept QG2 VAL 107 - HN PHE 95 3.54 +/- 0.16 3.459% * 0.1082% (0.20 0.02 40.79) = 0.004% HG13 ILE 103 - HN PHE 95 9.08 +/- 0.37 0.013% * 0.3317% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 13.09 +/- 0.43 0.001% * 0.4905% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 14.15 +/- 0.64 0.001% * 0.2662% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 15.12 +/- 0.42 0.001% * 0.2248% (0.41 0.02 0.02) = 0.000% Distance limit 3.45 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 2.54 +/- 0.13 99.916% * 93.8033% (0.65 3.08 25.30) = 100.000% kept HD2 PRO 52 - HN THR 94 9.74 +/- 1.28 0.045% * 0.3212% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.94 +/- 0.37 0.010% * 0.7197% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 13.08 +/- 0.25 0.006% * 0.9089% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.73 +/- 0.50 0.007% * 0.4584% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 11.80 +/- 0.35 0.010% * 0.1649% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.89 +/- 0.35 0.004% * 0.2348% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 17.92 +/- 0.36 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 18.64 +/- 0.38 0.001% * 0.8909% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 17.99 +/- 0.48 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 20.11 +/- 0.76 0.000% * 0.9089% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 20.69 +/- 0.50 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 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 = 27.0: HB2 PHE 45 - HN THR 94 2.78 +/- 0.24 99.961% * 98.8926% (0.95 2.96 27.01) = 100.000% kept QE LYS+ 111 - HN THR 94 11.49 +/- 0.60 0.024% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 12.25 +/- 0.66 0.015% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.559, support = 1.49, residual support = 26.5: HB3 PHE 45 - HN THR 94 4.37 +/- 0.19 92.263% * 72.7129% (0.57 1.50 27.01) = 98.074% kept HB VAL 107 - HN THR 94 6.92 +/- 0.26 6.209% * 21.0389% (0.20 1.24 0.02) = 1.910% kept HG3 MET 96 - HN THR 94 9.41 +/- 0.49 1.048% * 0.4761% (0.28 0.02 1.96) = 0.007% HB3 ASP- 86 - HN THR 94 12.91 +/- 0.57 0.146% * 1.6973% (0.99 0.02 0.02) = 0.004% QE LYS+ 112 - HN THR 94 11.95 +/- 0.51 0.240% * 0.9695% (0.57 0.02 0.02) = 0.003% HB3 ASP- 62 - HN THR 94 14.28 +/- 0.54 0.082% * 1.1763% (0.69 0.02 0.02) = 0.001% HG2 GLU- 29 - HN THR 94 21.22 +/- 0.86 0.008% * 1.6973% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 24.42 +/- 1.13 0.003% * 0.2318% (0.14 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.03 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.36, residual support = 15.6: O HB2 PRO 93 - HN THR 94 4.04 +/- 0.04 91.916% * 97.8223% (0.98 4.36 15.61) = 99.973% kept HB VAL 108 - HN THR 94 6.74 +/- 1.14 7.056% * 0.3145% (0.69 0.02 0.02) = 0.025% HG3 PRO 52 - HN THR 94 10.15 +/- 2.20 0.753% * 0.1882% (0.41 0.02 0.02) = 0.002% HB2 ARG+ 54 - HN THR 94 12.95 +/- 0.89 0.095% * 0.3499% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 12.61 +/- 0.53 0.103% * 0.1882% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 15.31 +/- 0.41 0.031% * 0.2053% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 16.11 +/- 0.42 0.023% * 0.2053% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 17.60 +/- 0.62 0.014% * 0.0906% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 22.38 +/- 1.74 0.004% * 0.2229% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.40 +/- 0.19 0.003% * 0.1718% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 29.53 +/- 3.43 0.001% * 0.2409% (0.53 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.887, support = 2.86, residual support = 15.3: O HB3 PRO 93 - HN THR 94 3.74 +/- 0.06 89.317% * 77.5324% (0.90 2.89 15.61) = 97.684% kept HB3 ASP- 44 - HN THR 94 5.79 +/- 0.77 9.205% * 17.7676% (0.49 1.22 0.02) = 2.307% kept QB ALA 84 - HN THR 94 8.51 +/- 0.36 0.680% * 0.5182% (0.87 0.02 0.02) = 0.005% HG3 LYS+ 106 - HN THR 94 10.56 +/- 0.50 0.183% * 0.5182% (0.87 0.02 0.02) = 0.001% HG LEU 98 - HN THR 94 12.00 +/- 0.35 0.084% * 0.4566% (0.76 0.02 0.02) = 0.001% HB VAL 42 - HN THR 94 11.53 +/- 0.31 0.106% * 0.3383% (0.57 0.02 0.02) = 0.001% HB3 LEU 73 - HN THR 94 12.12 +/- 0.75 0.088% * 0.3865% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 94 11.24 +/- 0.42 0.127% * 0.2242% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN THR 94 11.13 +/- 0.74 0.140% * 0.1661% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 13.72 +/- 0.36 0.038% * 0.4566% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 17.78 +/- 1.02 0.008% * 0.3383% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 19.80 +/- 0.77 0.004% * 0.4104% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 20.26 +/- 0.83 0.004% * 0.3865% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 16.62 +/- 0.55 0.012% * 0.1046% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 20.85 +/- 0.77 0.003% * 0.2908% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 23.56 +/- 1.47 0.002% * 0.1046% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 736 (1.21, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.52, residual support = 25.3: QG2 THR 94 - HN THR 94 3.72 +/- 0.08 98.565% * 94.3605% (0.34 3.52 25.30) = 99.982% kept HG12 ILE 89 - HN THR 94 7.82 +/- 0.27 1.184% * 1.2007% (0.76 0.02 5.50) = 0.015% HG3 LYS+ 111 - HN THR 94 10.87 +/- 0.56 0.169% * 1.3124% (0.84 0.02 0.02) = 0.002% HD2 LYS+ 112 - HN THR 94 15.17 +/- 0.69 0.023% * 1.1409% (0.73 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 16.26 +/- 0.63 0.015% * 1.2581% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN THR 94 14.36 +/- 0.58 0.031% * 0.4849% (0.31 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 16.58 +/- 0.68 0.013% * 0.2424% (0.15 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 737 (0.64, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 5.5: QG2 ILE 89 - HN THR 94 4.37 +/- 0.16 99.384% * 99.1801% (0.90 0.75 5.50) = 99.995% kept QG1 VAL 83 - HN THR 94 10.25 +/- 0.44 0.616% * 0.8199% (0.28 0.02 0.02) = 0.005% Distance limit 4.36 A violated in 0 structures by 0.07 A, kept. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.194, support = 3.79, residual support = 58.8: HG3 MET 92 - HN MET 92 3.47 +/- 0.73 93.522% * 40.3550% (0.14 4.04 63.85) = 92.034% kept QG GLN 90 - HN MET 92 6.73 +/- 0.98 6.302% * 51.8003% (0.87 0.81 0.02) = 7.960% kept HB2 ASP- 44 - HN MET 92 11.80 +/- 1.10 0.151% * 1.4458% (0.98 0.02 0.02) = 0.005% HB3 PHE 72 - HN MET 92 17.99 +/- 1.53 0.011% * 1.3616% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN MET 92 17.90 +/- 0.57 0.007% * 0.7760% (0.53 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 23.28 +/- 1.51 0.002% * 1.4750% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 24.71 +/- 2.23 0.002% * 1.4234% (0.97 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 30.88 +/- 3.64 0.001% * 1.0710% (0.73 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 24.01 +/- 1.78 0.002% * 0.2919% (0.20 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.04 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.94, residual support = 63.8: O HB2 MET 92 - HN MET 92 2.99 +/- 0.39 98.512% * 97.6996% (1.00 3.94 63.85) = 99.998% kept HB3 GLN 90 - HN MET 92 6.52 +/- 0.72 1.292% * 0.0871% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 9.67 +/- 0.55 0.109% * 0.3218% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 10.94 +/- 0.29 0.051% * 0.1240% (0.25 0.02 0.02) = 0.000% QB LYS+ 81 - HN MET 92 12.67 +/- 1.96 0.031% * 0.1107% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 17.89 +/- 0.48 0.003% * 0.4800% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 20.43 +/- 1.54 0.001% * 0.4705% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 29.05 +/- 0.97 0.000% * 0.3983% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 23.15 +/- 1.29 0.001% * 0.0673% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 27.45 +/- 2.32 0.000% * 0.0871% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 34.51 +/- 3.62 0.000% * 0.1535% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 4.27, residual support = 63.8: O HB3 MET 92 - HN MET 92 3.41 +/- 0.36 92.706% * 95.9676% (0.57 4.27 63.85) = 99.983% kept HB ILE 89 - HN MET 92 7.36 +/- 1.50 4.593% * 0.1981% (0.25 0.02 0.02) = 0.010% HG3 PRO 93 - HN MET 92 6.63 +/- 0.35 2.321% * 0.1572% (0.20 0.02 1.47) = 0.004% QG1 ILE 56 - HN MET 92 9.13 +/- 0.40 0.272% * 0.6072% (0.76 0.02 0.02) = 0.002% QD LYS+ 106 - HN MET 92 12.32 +/- 0.55 0.046% * 0.7125% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 12.88 +/- 2.08 0.044% * 0.3562% (0.45 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 15.94 +/- 1.44 0.015% * 0.5769% (0.73 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 22.27 +/- 0.51 0.001% * 0.7334% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 23.14 +/- 0.71 0.001% * 0.5140% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 25.20 +/- 0.61 0.001% * 0.1769% (0.22 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.55, residual support = 14.2: QB ALA 91 - HN MET 92 2.64 +/- 0.78 99.408% * 96.6993% (1.00 3.55 14.20) = 99.998% kept QG2 ILE 56 - HN MET 92 7.76 +/- 0.34 0.486% * 0.3751% (0.69 0.02 0.02) = 0.002% HG2 LYS+ 74 - HN MET 92 12.03 +/- 1.49 0.089% * 0.3533% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 16.79 +/- 1.63 0.009% * 0.1081% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 19.04 +/- 0.97 0.003% * 0.2658% (0.49 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 21.13 +/- 0.77 0.001% * 0.5449% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 21.71 +/- 1.32 0.001% * 0.4737% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 22.24 +/- 1.21 0.001% * 0.3312% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 24.73 +/- 0.89 0.001% * 0.3751% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 30.59 +/- 1.46 0.000% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.12 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 7.77: HA ILE 89 - HN ALA 91 3.63 +/- 0.60 99.161% * 96.1980% (0.61 2.49 7.77) = 99.999% kept HB3 SER 82 - HN TRP 27 9.48 +/- 1.07 0.670% * 0.0276% (0.02 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 91 13.61 +/- 0.61 0.052% * 0.2233% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN ALA 91 17.90 +/- 0.95 0.008% * 1.2062% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 14.44 +/- 0.49 0.036% * 0.0706% (0.06 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 15.59 +/- 0.47 0.022% * 0.0956% (0.07 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 16.06 +/- 2.50 0.029% * 0.0648% (0.05 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 16.18 +/- 0.48 0.017% * 0.0956% (0.07 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 24.82 +/- 1.19 0.001% * 0.5717% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 27.79 +/- 1.11 0.001% * 0.7734% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 27.48 +/- 1.76 0.001% * 0.5242% (0.41 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 23.33 +/- 0.62 0.002% * 0.1490% (0.12 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 3 structures by 0.20 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 4.15 +/- 0.65 54.641% * 98.1081% (0.73 4.96 32.29) = 99.972% kept HG3 GLU- 29 - HN TRP 27 5.40 +/- 0.49 13.194% * 0.0603% (0.11 0.02 0.02) = 0.015% HB3 GLU- 29 - HN TRP 27 5.75 +/- 0.75 10.947% * 0.0354% (0.07 0.02 0.02) = 0.007% HB2 GLU- 25 - HN TRP 27 4.94 +/- 0.11 20.441% * 0.0133% (0.02 0.02 0.16) = 0.005% HB3 GLU- 79 - HN ALA 91 12.78 +/- 0.84 0.077% * 0.1077% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HN TRP 27 9.15 +/- 0.93 0.612% * 0.0133% (0.02 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 22.83 +/- 1.07 0.002% * 0.4881% (0.90 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 12.97 +/- 0.27 0.065% * 0.0168% (0.03 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 23.22 +/- 1.14 0.002% * 0.2863% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 17.98 +/- 0.71 0.009% * 0.0488% (0.09 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 21.19 +/- 0.95 0.004% * 0.1077% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 19.55 +/- 0.18 0.005% * 0.0636% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 29.54 +/- 1.05 0.000% * 0.5148% (0.95 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 25.83 +/- 0.94 0.001% * 0.1357% (0.25 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.27 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 3.31 +/- 0.75 84.095% * 96.1726% (0.99 4.96 32.29) = 99.993% kept HB2 MET 92 - HN ALA 91 5.74 +/- 1.50 4.352% * 0.0603% (0.15 0.02 14.20) = 0.003% HB3 GLN 30 - HN TRP 27 5.15 +/- 0.49 10.814% * 0.0120% (0.03 0.02 0.02) = 0.002% QB LYS+ 81 - HN ALA 91 10.07 +/- 1.02 0.156% * 0.3773% (0.97 0.02 0.02) = 0.001% QB LYS+ 106 - HN ALA 91 11.43 +/- 0.96 0.108% * 0.3698% (0.95 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 91 12.58 +/- 0.51 0.047% * 0.2213% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.68 +/- 0.42 0.211% * 0.0483% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 11.70 +/- 1.69 0.072% * 0.0975% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 15.15 +/- 1.24 0.018% * 0.3773% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 11.46 +/- 0.68 0.079% * 0.0466% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 17.53 +/- 1.12 0.008% * 0.3698% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 18.39 +/- 1.03 0.006% * 0.3832% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 22.63 +/- 0.83 0.001% * 0.3909% (1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 19.64 +/- 0.96 0.004% * 0.0975% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 17.34 +/- 0.59 0.006% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 18.69 +/- 0.63 0.004% * 0.0479% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 19.27 +/- 0.49 0.003% * 0.0457% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 28.45 +/- 1.75 0.000% * 0.3609% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 20.98 +/- 0.40 0.002% * 0.0473% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 22.37 +/- 1.56 0.002% * 0.0466% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 22.27 +/- 0.86 0.001% * 0.0446% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 19.43 +/- 0.20 0.003% * 0.0199% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 28.71 +/- 1.04 0.000% * 0.1607% (0.41 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 26.51 +/- 1.07 0.001% * 0.0975% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 21.10 +/- 0.44 0.002% * 0.0273% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 20.01 +/- 1.08 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 23.91 +/- 1.45 0.001% * 0.0120% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 27.61 +/- 1.22 0.000% * 0.0120% (0.03 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.10 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.62, residual support = 14.2: O QB ALA 91 - HN ALA 91 2.40 +/- 0.22 99.215% * 96.2073% (0.92 3.62 14.20) = 100.000% kept QG2 THR 23 - HN TRP 27 5.66 +/- 0.30 0.679% * 0.0293% (0.05 0.02 2.07) = 0.000% QG2 ILE 56 - HN ALA 91 9.88 +/- 0.48 0.022% * 0.5322% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 9.74 +/- 0.23 0.025% * 0.0544% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 12.61 +/- 0.99 0.006% * 0.2164% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 10.46 +/- 0.43 0.017% * 0.0432% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 15.48 +/- 0.88 0.002% * 0.2370% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 10.95 +/- 1.45 0.016% * 0.0243% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 11.21 +/- 0.55 0.011% * 0.0267% (0.05 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 13.41 +/- 0.50 0.004% * 0.0658% (0.11 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 18.65 +/- 0.85 0.000% * 0.4406% (0.76 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 21.32 +/- 0.95 0.000% * 0.5322% (0.92 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 15.67 +/- 0.36 0.001% * 0.0658% (0.11 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 16.21 +/- 0.64 0.001% * 0.0658% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 21.93 +/- 0.95 0.000% * 0.3497% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 22.07 +/- 1.35 0.000% * 0.1967% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 19.33 +/- 0.42 0.000% * 0.0711% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 24.76 +/- 1.16 0.000% * 0.2370% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 30.08 +/- 0.91 0.000% * 0.5753% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 19.76 +/- 1.13 0.000% * 0.0293% (0.05 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 747 (2.48, 6.80, 112.00 ppm): 8 chemical-shift based assignments, quality = 0.353, support = 0.0198, residual support = 0.0198: HB3 TRP 87 - HE22 GLN 90 9.91 +/- 0.95 32.261% * 18.6359% (0.49 0.02 0.02) = 53.287% kept HG2 GLU- 36 - HE22 GLN 32 8.71 +/- 1.14 65.276% * 7.7282% (0.20 0.02 0.02) = 44.712% kept HG3 MET 96 - HE22 GLN 90 17.16 +/- 1.06 1.169% * 11.8170% (0.31 0.02 0.02) = 1.224% kept HG3 MET 96 - HE22 GLN 32 18.75 +/- 1.05 0.798% * 4.5337% (0.12 0.02 0.02) = 0.321% HB3 TRP 87 - HE22 GLN 32 21.36 +/- 1.08 0.370% * 7.1499% (0.19 0.02 0.02) = 0.234% HG3 GLN 116 - HE22 GLN 90 27.58 +/- 1.75 0.081% * 21.6759% (0.57 0.02 0.02) = 0.156% HG2 GLU- 36 - HE22 GLN 90 31.62 +/- 1.70 0.031% * 20.1433% (0.53 0.02 0.02) = 0.055% HG3 GLN 116 - HE22 GLN 32 36.11 +/- 1.05 0.015% * 8.3162% (0.22 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 20 structures by 2.55 A, eliminated. Peak unassigned. Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.16, residual support = 159.8: O HA LYS+ 102 - HN LYS+ 102 2.93 +/- 0.00 99.991% * 96.9754% (0.18 5.16 159.81) = 100.000% kept HA LEU 71 - HN LYS+ 102 14.40 +/- 1.42 0.009% * 0.8826% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 21.96 +/- 1.53 0.001% * 2.1421% (1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 +/- 0.19 99.929% * 96.2279% (0.61 3.13 12.53) = 100.000% kept HA ALA 34 - HN LYS+ 102 11.94 +/- 1.45 0.049% * 0.4165% (0.41 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 102 14.95 +/- 1.35 0.012% * 0.2526% (0.25 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 20.54 +/- 1.40 0.002% * 1.0042% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 20.06 +/- 0.67 0.002% * 0.7743% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 18.77 +/- 0.47 0.003% * 0.2817% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 21.43 +/- 1.56 0.001% * 0.3127% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 24.43 +/- 0.92 0.001% * 0.5736% (0.57 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 20.61 +/- 1.31 0.002% * 0.1563% (0.15 0.02 0.02) = 0.000% Distance limit 4.03 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 3.02 +/- 0.61 99.994% * 97.9820% (0.28 3.13 12.53) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 17.78 +/- 1.34 0.005% * 1.0090% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 22.98 +/- 0.53 0.001% * 1.0090% (0.45 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.01, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.795, support = 0.02, residual support = 0.02: QB GLU- 114 - HN LYS+ 102 17.45 +/- 0.72 22.432% * 12.0512% (0.84 0.02 0.02) = 25.916% kept QB GLU- 15 - HN LYS+ 102 19.15 +/- 1.63 13.502% * 13.6482% (0.95 0.02 0.02) = 17.666% kept HB ILE 19 - HN LYS+ 102 18.75 +/- 1.56 14.436% * 11.0262% (0.76 0.02 0.02) = 15.259% kept HG2 PRO 68 - HN LYS+ 102 19.65 +/- 1.75 11.693% * 9.9106% (0.69 0.02 0.02) = 11.110% kept HB3 PRO 68 - HN LYS+ 102 19.88 +/- 1.59 10.238% * 8.7509% (0.61 0.02 0.02) = 8.588% kept HB3 GLU- 25 - HN LYS+ 102 22.97 +/- 1.35 4.110% * 14.4279% (1.00 0.02 0.02) = 5.685% kept HB2 LYS+ 111 - HN LYS+ 102 22.83 +/- 0.60 4.437% * 12.9393% (0.90 0.02 0.02) = 5.504% kept HG3 GLN 30 - HN LYS+ 102 18.57 +/- 1.66 15.345% * 3.5976% (0.25 0.02 0.02) = 5.292% kept HB2 GLN 17 - HN LYS+ 102 23.34 +/- 1.42 3.807% * 13.6482% (0.95 0.02 0.02) = 4.980% kept Distance limit 4.28 A violated in 20 structures by 9.18 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.66, residual support = 159.8: O QB LYS+ 102 - HN LYS+ 102 2.59 +/- 0.08 98.995% * 97.6598% (0.98 4.66 159.81) = 99.998% kept HG12 ILE 103 - HN LYS+ 102 6.00 +/- 0.52 0.724% * 0.1916% (0.45 0.02 22.58) = 0.001% HB VAL 41 - HN LYS+ 102 7.53 +/- 1.37 0.265% * 0.2592% (0.61 0.02 0.02) = 0.001% HB2 LEU 71 - HN LYS+ 102 12.03 +/- 1.49 0.013% * 0.3832% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 17.21 +/- 0.85 0.001% * 0.3422% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 20.36 +/- 0.89 0.000% * 0.3945% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.66 +/- 0.52 0.000% * 0.4189% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 20.44 +/- 1.00 0.000% * 0.0951% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 23.54 +/- 1.40 0.000% * 0.1604% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 26.57 +/- 1.59 0.000% * 0.0951% (0.22 0.02 0.02) = 0.000% Distance limit 2.98 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 = 3.84, residual support = 118.7: HG2 LYS+ 102 - HN LYS+ 102 3.60 +/- 0.36 59.001% * 61.5045% (0.28 4.40 159.81) = 74.051% kept QB LEU 98 - HN LYS+ 102 4.16 +/- 1.01 40.951% * 31.0506% (0.28 2.22 1.40) = 25.948% kept HD3 LYS+ 121 - HN LYS+ 102 15.48 +/- 1.54 0.013% * 0.5690% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 16.10 +/- 2.54 0.009% * 0.7681% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 102 14.66 +/- 1.65 0.013% * 0.3772% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.76 +/- 0.38 0.002% * 1.0028% (1.00 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 20.18 +/- 1.80 0.002% * 0.9961% (0.99 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 19.77 +/- 0.82 0.002% * 0.9013% (0.90 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 20.70 +/- 1.84 0.002% * 1.0028% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 18.72 +/- 0.72 0.003% * 0.5690% (0.57 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 20.38 +/- 1.33 0.002% * 0.7298% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 21.21 +/- 1.53 0.001% * 0.5288% (0.53 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.656, support = 1.03, residual support = 0.592: QD2 LEU 104 - HN LYS+ 102 3.99 +/- 0.52 67.851% * 27.1583% (0.95 0.20 0.12) = 62.463% kept QD1 LEU 98 - HN LYS+ 102 5.31 +/- 0.67 17.447% * 62.6076% (0.18 2.44 1.40) = 37.025% kept QG1 VAL 41 - HN LYS+ 102 5.95 +/- 1.21 13.975% * 0.9984% (0.34 0.02 0.02) = 0.473% QG1 VAL 43 - HN LYS+ 102 9.00 +/- 1.00 0.696% * 1.5399% (0.53 0.02 0.02) = 0.036% QG2 VAL 18 - HN LYS+ 102 16.50 +/- 0.91 0.015% * 2.2368% (0.76 0.02 0.02) = 0.001% QD1 ILE 19 - HN LYS+ 102 17.50 +/- 1.40 0.011% * 2.9203% (1.00 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 19.42 +/- 0.83 0.005% * 2.5388% (0.87 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.02 A, kept. Peak 755 (3.88, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.37, residual support = 40.6: O HA ILE 89 - HN GLN 90 2.89 +/- 0.53 99.924% * 98.6780% (0.61 6.37 40.57) = 100.000% kept HB3 SER 82 - HN GLN 90 11.41 +/- 1.05 0.073% * 0.0895% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 18.62 +/- 0.86 0.002% * 0.4834% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 23.70 +/- 1.01 0.001% * 0.2291% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 26.52 +/- 1.00 0.000% * 0.3099% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 26.66 +/- 1.90 0.000% * 0.2101% (0.41 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 1 structures by 0.28 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 6.03, residual support = 95.3: QG GLN 90 - HN GLN 90 2.35 +/- 0.25 99.884% * 97.9327% (0.90 6.03 95.34) = 100.000% kept HG3 MET 92 - HN GLN 90 8.25 +/- 1.76 0.106% * 0.2199% (0.61 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLN 90 12.20 +/- 1.11 0.008% * 0.2632% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 18.26 +/- 1.18 0.001% * 0.3028% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 21.11 +/- 0.89 0.000% * 0.3593% (0.99 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 20.94 +/- 1.37 0.000% * 0.2632% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 17.72 +/- 0.64 0.001% * 0.0904% (0.25 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 23.04 +/- 1.79 0.000% * 0.2199% (0.61 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 24.52 +/- 2.25 0.000% * 0.2770% (0.76 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 30.36 +/- 3.49 0.000% * 0.0717% (0.20 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 758 (1.87, 8.62, 127.39 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 5.59, residual support = 95.3: O HB3 GLN 90 - HN GLN 90 3.71 +/- 0.33 91.101% * 96.8634% (0.92 5.59 95.34) = 99.982% kept HB2 MET 92 - HN GLN 90 7.24 +/- 2.09 7.496% * 0.1409% (0.38 0.02 0.02) = 0.012% QB LYS+ 81 - HN GLN 90 8.43 +/- 1.13 1.173% * 0.3623% (0.97 0.02 0.02) = 0.005% QB LYS+ 106 - HN GLN 90 11.55 +/- 0.72 0.130% * 0.3680% (0.98 0.02 0.02) = 0.001% HB ILE 56 - HN GLN 90 13.81 +/- 0.91 0.044% * 0.3257% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 16.33 +/- 1.38 0.019% * 0.2726% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 16.89 +/- 0.44 0.012% * 0.2579% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 18.45 +/- 0.58 0.007% * 0.2869% (0.76 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 18.10 +/- 1.16 0.009% * 0.1975% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 21.32 +/- 0.86 0.003% * 0.3257% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 21.54 +/- 0.84 0.003% * 0.0836% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 27.54 +/- 0.78 0.001% * 0.2726% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 28.12 +/- 1.81 0.001% * 0.2429% (0.65 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 1 structures by 0.34 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.22, residual support = 40.6: QG2 ILE 89 - HN GLN 90 2.21 +/- 0.65 100.000% *100.0000% (0.65 7.22 40.57) = 100.000% kept Distance limit 3.71 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 = 5.81, residual support = 40.6: QD1 ILE 89 - HN GLN 90 4.27 +/- 0.23 90.465% * 99.5405% (0.49 5.81 40.57) = 99.981% kept QG2 VAL 83 - HN GLN 90 6.69 +/- 1.05 8.351% * 0.1755% (0.25 0.02 0.02) = 0.016% QG2 VAL 75 - HN GLN 90 9.14 +/- 1.12 1.119% * 0.1755% (0.25 0.02 0.02) = 0.002% QG2 VAL 42 - HN GLN 90 14.43 +/- 0.95 0.065% * 0.1086% (0.15 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.12 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.12, residual support = 7.18: O HA ALA 88 - HN ILE 89 2.96 +/- 0.15 97.343% * 97.1637% (0.99 4.12 7.18) = 99.997% kept QB SER 85 - HN ILE 89 5.47 +/- 0.29 2.568% * 0.1060% (0.22 0.02 0.02) = 0.003% HB2 SER 82 - HN ILE 89 9.88 +/- 0.31 0.072% * 0.3079% (0.65 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 14.94 +/- 0.54 0.006% * 0.4593% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 15.48 +/- 1.34 0.006% * 0.4129% (0.87 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 20.02 +/- 0.39 0.001% * 0.4665% (0.98 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 19.11 +/- 0.51 0.001% * 0.2695% (0.57 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 19.57 +/- 0.38 0.001% * 0.2504% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 23.21 +/- 0.33 0.000% * 0.1786% (0.38 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 21.58 +/- 0.46 0.001% * 0.0734% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 25.40 +/- 0.37 0.000% * 0.1323% (0.28 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 23.12 +/- 0.43 0.000% * 0.0734% (0.15 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 26.64 +/- 0.64 0.000% * 0.1060% (0.22 0.02 0.02) = 0.000% Distance limit 3.21 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 = 214.9: O HA ILE 89 - HN ILE 89 2.78 +/- 0.11 99.997% * 98.3490% (0.34 5.97 214.87) = 100.000% kept HB THR 118 - HN ILE 89 18.97 +/- 0.41 0.001% * 0.7009% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 17.71 +/- 0.21 0.002% * 0.2149% (0.22 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 22.03 +/- 0.50 0.000% * 0.2149% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 24.71 +/- 0.61 0.000% * 0.3293% (0.34 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 26.48 +/- 2.03 0.000% * 0.1910% (0.20 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.55, residual support = 214.9: O HB ILE 89 - HN ILE 89 2.67 +/- 0.15 99.871% * 98.8977% (0.45 5.55 214.87) = 100.000% kept QD LYS+ 81 - HN ILE 89 9.25 +/- 1.08 0.078% * 0.3567% (0.45 0.02 0.02) = 0.000% HB VAL 43 - HN ILE 89 9.60 +/- 0.52 0.051% * 0.4186% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 20.00 +/- 0.41 0.001% * 0.3271% (0.41 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.01 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.73, residual support = 214.9: HG12 ILE 89 - HN ILE 89 1.90 +/- 0.22 99.927% * 97.9055% (0.76 5.73 214.87) = 100.000% kept QB ALA 91 - HN ILE 89 6.64 +/- 1.04 0.071% * 0.1380% (0.31 0.02 7.77) = 0.000% HG2 LYS+ 74 - HN ILE 89 13.42 +/- 0.59 0.001% * 0.3877% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 17.22 +/- 1.01 0.000% * 0.3070% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 19.51 +/- 0.92 0.000% * 0.4009% (0.90 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 20.84 +/- 0.45 0.000% * 0.2892% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 21.78 +/- 0.56 0.000% * 0.3733% (0.84 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 19.36 +/- 0.46 0.000% * 0.1380% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 26.33 +/- 0.98 0.000% * 0.0605% (0.14 0.02 0.02) = 0.000% Distance limit 3.07 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 = 214.9: QG2 ILE 89 - HN ILE 89 3.71 +/- 0.03 98.007% * 99.7848% (1.00 6.31 214.87) = 99.997% kept QG1 VAL 83 - HN ILE 89 7.16 +/- 0.36 1.982% * 0.1664% (0.53 0.02 0.02) = 0.003% QD1 LEU 104 - HN ILE 89 17.15 +/- 0.51 0.010% * 0.0488% (0.15 0.02 0.02) = 0.000% Distance limit 3.90 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 = 5.5, residual support = 214.9: HG13 ILE 89 - HN ILE 89 2.74 +/- 0.35 100.000% *100.0000% (0.90 5.50 214.87) = 100.000% kept Distance limit 3.64 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 = 11.5: O HA ALA 88 - HN ALA 88 2.22 +/- 0.01 99.981% * 91.6032% (0.84 1.63 11.49) = 100.000% kept HB2 SER 82 - HN ALA 88 9.45 +/- 0.26 0.017% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 17.45 +/- 0.62 0.000% * 1.3170% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 18.14 +/- 1.35 0.000% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 19.54 +/- 0.41 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 19.69 +/- 0.41 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 20.86 +/- 0.45 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 23.29 +/- 0.37 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 22.40 +/- 0.48 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 25.04 +/- 0.44 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 2.82 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 = 1.96, residual support = 11.5: O QB ALA 88 - HN ALA 88 2.82 +/- 0.09 95.621% * 91.7145% (0.73 1.96 11.49) = 99.989% kept QB ALA 84 - HN ALA 88 4.82 +/- 0.16 3.981% * 0.1985% (0.15 0.02 0.02) = 0.009% QG2 THR 77 - HN ALA 88 7.49 +/- 0.60 0.321% * 0.4388% (0.34 0.02 0.02) = 0.002% HB3 LEU 80 - HN ALA 88 9.90 +/- 0.83 0.059% * 0.8837% (0.69 0.02 0.02) = 0.001% HB2 LEU 31 - HN ALA 88 15.80 +/- 0.41 0.003% * 1.0746% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 14.59 +/- 0.34 0.005% * 0.5768% (0.45 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 88 13.53 +/- 0.43 0.008% * 0.2864% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 18.93 +/- 1.10 0.001% * 1.1538% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 21.93 +/- 0.47 0.000% * 1.2865% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 21.04 +/- 0.34 0.001% * 0.7284% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 25.31 +/- 0.91 0.000% * 1.2610% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 26.71 +/- 1.05 0.000% * 0.3971% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 770 (3.42, 7.69, 117.92 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.84, residual support = 69.3: O HB2 TRP 87 - HN TRP 87 3.73 +/- 0.01 99.949% * 99.1872% (0.73 3.84 69.26) = 100.000% kept HB THR 46 - HN TRP 87 13.74 +/- 0.33 0.041% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 17.97 +/- 0.61 0.008% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 22.62 +/- 0.86 0.002% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.04 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 2.61 +/- 0.17 99.981% * 97.3949% (0.80 3.80 22.32) = 100.000% kept HB2 ASN 28 - HN TRP 87 14.32 +/- 0.41 0.004% * 0.6394% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 13.57 +/- 0.51 0.006% * 0.3364% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 12.81 +/- 0.42 0.008% * 0.0987% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 19.91 +/- 1.03 0.001% * 0.6268% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 18.38 +/- 0.88 0.001% * 0.2867% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 23.92 +/- 0.93 0.000% * 0.6171% (0.97 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.50, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.37, residual support = 69.3: O HB3 TRP 87 - HN TRP 87 3.01 +/- 0.04 99.996% * 99.1360% (1.00 3.37 69.26) = 100.000% kept HG2 GLU- 25 - HN TRP 87 16.58 +/- 0.83 0.004% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 26.01 +/- 0.68 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.525, support = 2.24, residual support = 4.94: QB ALA 88 - HN TRP 87 4.46 +/- 0.04 92.648% * 96.6879% (0.53 2.24 4.94) = 99.882% kept QG2 THR 77 - HN TRP 87 7.01 +/- 0.62 7.115% * 1.4687% (0.90 0.02 0.02) = 0.117% QG2 THR 23 - HN TRP 87 13.42 +/- 0.84 0.136% * 0.8616% (0.53 0.02 0.02) = 0.001% QB ALA 34 - HN TRP 87 14.36 +/- 0.42 0.086% * 0.3646% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN TRP 87 20.21 +/- 0.47 0.011% * 0.2527% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 23.35 +/- 0.90 0.005% * 0.3646% (0.22 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.17 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.805, support = 1.94, residual support = 15.3: QD1 ILE 89 - HN TRP 87 4.14 +/- 0.19 53.794% * 76.7204% (0.76 2.29 16.36) = 79.928% kept QG2 VAL 83 - HN TRP 87 4.27 +/- 0.37 46.016% * 22.5196% (0.97 0.53 11.01) = 20.069% kept QD2 LEU 31 - HN TRP 87 10.92 +/- 0.72 0.190% * 0.7601% (0.87 0.02 1.94) = 0.003% Distance limit 4.07 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 = 0.46, support = 0.885, residual support = 11.2: QG2 VAL 83 - HE1 TRP 87 1.87 +/- 0.38 98.541% * 25.5357% (0.45 0.86 11.01) = 95.860% kept QD1 ILE 89 - HE1 TRP 87 4.36 +/- 0.46 1.459% * 74.4643% (0.73 1.54 16.36) = 4.140% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 776 (3.97, 8.31, 124.24 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.33, residual support = 13.3: QB SER 85 - HN ASP- 86 2.97 +/- 0.06 94.397% * 96.0051% (0.76 3.33 13.31) = 99.974% kept HA ALA 88 - HN ASP- 86 4.99 +/- 0.08 4.258% * 0.5178% (0.69 0.02 0.02) = 0.024% HB2 SER 82 - HN ASP- 86 6.14 +/- 0.28 1.299% * 0.1163% (0.15 0.02 0.02) = 0.002% HB THR 94 - HN ASP- 86 11.23 +/- 0.36 0.034% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 17.40 +/- 0.45 0.002% * 0.5473% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 19.44 +/- 1.57 0.001% * 0.6760% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN ASP- 86 15.32 +/- 0.94 0.006% * 0.1678% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 17.29 +/- 0.89 0.003% * 0.3379% (0.45 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 26.68 +/- 0.39 0.000% * 0.6296% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 27.22 +/- 0.63 0.000% * 0.5760% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 28.77 +/- 0.54 0.000% * 0.3099% (0.41 0.02 0.02) = 0.000% Distance limit 3.30 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 +/- 0.19 99.990% * 95.3191% (0.61 2.25 10.73) = 100.000% kept HB2 CYS 53 - HN ASP- 86 18.72 +/- 0.79 0.003% * 1.3481% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 86 17.74 +/- 0.47 0.003% * 0.8473% (0.61 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 19.80 +/- 0.64 0.002% * 0.7909% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 20.67 +/- 1.81 0.002% * 0.7350% (0.53 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 23.81 +/- 0.61 0.001% * 0.9596% (0.69 0.02 0.02) = 0.000% Distance limit 3.89 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 2.37 +/- 0.22 99.991% * 98.4817% (0.98 4.87 40.96) = 100.000% kept HB2 ASN 28 - HN ASP- 86 13.22 +/- 0.39 0.004% * 0.3698% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASP- 86 13.07 +/- 0.52 0.004% * 0.1146% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 18.52 +/- 0.91 0.001% * 0.2994% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 19.92 +/- 1.22 0.000% * 0.3302% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 25.05 +/- 0.96 0.000% * 0.4042% (0.98 0.02 0.02) = 0.000% Distance limit 3.19 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 2.96 +/- 0.55 99.953% * 96.0949% (0.41 3.56 40.96) = 99.999% kept HG3 MET 96 - HN ASP- 86 11.61 +/- 0.36 0.042% * 1.3024% (0.99 0.02 0.02) = 0.001% HG2 GLU- 29 - HN ASP- 86 17.17 +/- 0.98 0.004% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 23.17 +/- 0.49 0.001% * 1.1398% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 25.50 +/- 0.60 0.000% * 1.0976% (0.84 0.02 0.02) = 0.000% Distance limit 3.56 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 +/- 0.05 98.726% * 95.7840% (0.76 3.15 18.07) = 99.994% kept HA ALA 88 - HN SER 85 4.74 +/- 0.16 0.925% * 0.5464% (0.69 0.02 0.02) = 0.005% HB2 SER 82 - HN SER 85 5.58 +/- 0.11 0.342% * 0.1227% (0.15 0.02 2.00) = 0.000% HB THR 94 - HN SER 85 11.53 +/- 0.38 0.004% * 0.1227% (0.15 0.02 0.02) = 0.000% QB SER 48 - HN SER 85 13.62 +/- 1.05 0.002% * 0.1771% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 15.63 +/- 1.03 0.001% * 0.3566% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 18.35 +/- 1.67 0.000% * 0.7134% (0.90 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 19.12 +/- 0.46 0.000% * 0.5776% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 27.31 +/- 0.41 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 27.89 +/- 0.62 0.000% * 0.6079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 29.81 +/- 0.52 0.000% * 0.3270% (0.41 0.02 0.02) = 0.000% Distance limit 2.85 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 3.61 +/- 0.02 99.856% * 96.1683% (0.49 3.27 20.73) = 99.999% kept HA VAL 75 - HN SER 85 11.09 +/- 0.44 0.123% * 0.6359% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN SER 85 17.40 +/- 0.87 0.008% * 0.8302% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN SER 85 17.18 +/- 0.71 0.009% * 0.3730% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 25.46 +/- 0.49 0.001% * 0.9236% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 24.64 +/- 0.40 0.001% * 0.7330% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 22.81 +/- 0.65 0.002% * 0.3360% (0.28 0.02 0.02) = 0.000% Distance limit 4.37 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 2.65 +/- 0.13 99.591% * 95.9096% (1.00 3.87 20.73) = 99.999% kept HB3 LEU 80 - HN SER 85 6.94 +/- 0.70 0.390% * 0.2615% (0.53 0.02 0.02) = 0.001% HB3 ASP- 44 - HN SER 85 14.62 +/- 0.58 0.004% * 0.3799% (0.76 0.02 0.02) = 0.000% HG LEU 98 - HN SER 85 15.31 +/- 0.49 0.003% * 0.4797% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 85 15.70 +/- 0.42 0.002% * 0.4970% (1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 15.15 +/- 0.53 0.003% * 0.1865% (0.38 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 15.41 +/- 0.78 0.003% * 0.1865% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 16.98 +/- 0.57 0.002% * 0.3015% (0.61 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 18.35 +/- 0.53 0.001% * 0.1534% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 21.97 +/- 0.63 0.000% * 0.3215% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 21.21 +/- 1.06 0.000% * 0.2043% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 21.56 +/- 0.99 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 22.33 +/- 1.55 0.000% * 0.1239% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 28.32 +/- 1.15 0.000% * 0.4458% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 25.82 +/- 0.53 0.000% * 0.2419% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 27.67 +/- 0.95 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% Distance limit 3.20 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 = 3.97, residual support = 18.4: O HA ALA 84 - HN ALA 84 2.81 +/- 0.03 99.855% * 96.8236% (0.49 3.97 18.45) = 99.999% kept HA VAL 75 - HN ALA 84 8.52 +/- 0.45 0.139% * 0.5271% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN ALA 84 16.46 +/- 0.78 0.003% * 0.6882% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 84 16.72 +/- 0.66 0.002% * 0.3092% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 24.03 +/- 0.61 0.000% * 0.7657% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 23.66 +/- 0.45 0.000% * 0.6077% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 21.07 +/- 0.68 0.001% * 0.2786% (0.28 0.02 0.02) = 0.000% Distance limit 3.48 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 = 42.3: HB VAL 83 - HN ALA 84 3.10 +/- 0.21 99.941% * 97.8499% (0.99 5.33 42.31) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 12.88 +/- 1.06 0.022% * 0.1522% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 14.92 +/- 0.58 0.009% * 0.1948% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 13.64 +/- 1.40 0.018% * 0.0649% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 18.74 +/- 1.28 0.002% * 0.2689% (0.73 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 16.66 +/- 0.76 0.004% * 0.0649% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 23.62 +/- 0.85 0.001% * 0.3670% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 23.77 +/- 1.03 0.001% * 0.3574% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 24.50 +/- 0.62 0.000% * 0.3503% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 23.18 +/- 0.71 0.001% * 0.0923% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 23.03 +/- 0.56 0.001% * 0.0571% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 29.69 +/- 0.78 0.000% * 0.1802% (0.49 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.05 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 4.28, residual support = 18.4: O QB ALA 84 - HN ALA 84 2.02 +/- 0.05 98.466% * 95.6818% (0.87 4.28 18.45) = 99.998% kept HB3 LEU 80 - HN ALA 84 4.42 +/- 0.71 1.527% * 0.1432% (0.28 0.02 0.02) = 0.002% HB3 LEU 73 - HN ALA 84 13.07 +/- 0.78 0.001% * 0.3332% (0.65 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 12.55 +/- 0.74 0.002% * 0.2507% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 14.25 +/- 0.47 0.001% * 0.4620% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 14.39 +/- 0.58 0.001% * 0.3937% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 16.60 +/- 0.64 0.000% * 0.4468% (0.87 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 16.57 +/- 0.60 0.000% * 0.2916% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 13.69 +/- 0.53 0.001% * 0.0902% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 21.23 +/- 1.01 0.000% * 0.3538% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 20.52 +/- 1.62 0.000% * 0.2507% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 20.13 +/- 0.77 0.000% * 0.1933% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 24.75 +/- 0.57 0.000% * 0.3937% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 25.44 +/- 0.98 0.000% * 0.2916% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 27.17 +/- 1.25 0.000% * 0.3332% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 24.89 +/- 1.61 0.000% * 0.0902% (0.18 0.02 0.02) = 0.000% Distance limit 2.85 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 = 5.76, residual support = 41.5: QG1 VAL 83 - HN ALA 84 4.15 +/- 0.16 74.045% * 93.3478% (0.69 5.86 42.31) = 98.107% kept QD2 LEU 80 - HN ALA 84 5.16 +/- 0.69 25.638% * 5.1996% (0.95 0.24 0.02) = 1.892% kept QD1 LEU 73 - HN ALA 84 10.66 +/- 0.55 0.279% * 0.2811% (0.61 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 84 15.97 +/- 0.45 0.023% * 0.2811% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 18.68 +/- 0.54 0.009% * 0.4625% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 19.60 +/- 0.69 0.007% * 0.4279% (0.92 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.13 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.38, residual support = 42.3: QG2 VAL 83 - HN ALA 84 3.25 +/- 0.47 95.362% * 99.3052% (0.76 6.39 42.31) = 99.991% kept QD1 ILE 89 - HN ALA 84 5.90 +/- 0.33 3.514% * 0.1981% (0.49 0.02 12.62) = 0.007% QG2 VAL 43 - HN ALA 84 7.42 +/- 0.63 1.032% * 0.0906% (0.22 0.02 0.02) = 0.001% QD2 LEU 31 - HN ALA 84 10.96 +/- 0.87 0.092% * 0.4061% (1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.01 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 3.31 +/- 0.16 99.643% * 97.0098% (0.75 4.10 20.59) = 99.999% kept HA ALA 88 - HN VAL 83 8.71 +/- 0.24 0.305% * 0.2681% (0.43 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 13.87 +/- 0.56 0.020% * 0.4641% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 15.36 +/- 1.20 0.012% * 0.3791% (0.60 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 15.90 +/- 0.52 0.009% * 0.2491% (0.40 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 17.73 +/- 0.69 0.004% * 0.4693% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 19.22 +/- 0.60 0.003% * 0.4246% (0.68 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 19.30 +/- 1.75 0.003% * 0.1615% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 20.96 +/- 0.49 0.002% * 0.2872% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 27.01 +/- 0.69 0.000% * 0.2872% (0.46 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 789 (3.82, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.458, support = 4.74, residual support = 87.0: O HA VAL 83 - HN VAL 83 2.77 +/- 0.02 99.993% * 97.7220% (0.46 4.74 87.05) = 100.000% kept HA GLN 30 - HN VAL 83 15.04 +/- 0.59 0.004% * 0.4123% (0.46 0.02 0.02) = 0.000% HB2 CYS 53 - HN VAL 83 17.92 +/- 0.94 0.001% * 0.6561% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 20.67 +/- 1.88 0.001% * 0.3577% (0.40 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 20.44 +/- 0.64 0.001% * 0.3849% (0.43 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 23.03 +/- 0.84 0.000% * 0.4670% (0.52 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.66, 6.59, 123.60 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 4.81, residual support = 87.0: O HB VAL 83 - HN VAL 83 2.27 +/- 0.34 99.992% * 97.6230% (0.75 4.81 87.05) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 13.35 +/- 1.06 0.004% * 0.1683% (0.31 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 16.81 +/- 0.65 0.001% * 0.2154% (0.40 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 18.72 +/- 1.23 0.000% * 0.2973% (0.55 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 15.95 +/- 1.32 0.001% * 0.0717% (0.13 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 22.53 +/- 0.90 0.000% * 0.4058% (0.75 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 17.61 +/- 0.84 0.001% * 0.0717% (0.13 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 23.87 +/- 1.08 0.000% * 0.3951% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 25.44 +/- 0.64 0.000% * 0.3873% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 25.31 +/- 0.69 0.000% * 0.1021% (0.19 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 30.35 +/- 0.85 0.000% * 0.1993% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 25.20 +/- 0.52 0.000% * 0.0632% (0.12 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.02 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.187, support = 0.0198, residual support = 0.0198: HB2 LEU 80 - HN VAL 83 3.29 +/- 0.83 99.686% * 2.8578% (0.19 0.02 0.02) = 99.143% kept HB3 LEU 73 - HN VAL 83 12.24 +/- 0.84 0.124% * 9.9416% (0.65 0.02 0.02) = 0.430% QB LEU 98 - HN VAL 83 13.99 +/- 0.47 0.046% * 7.8727% (0.52 0.02 0.02) = 0.126% HB3 LYS+ 74 - HN VAL 83 13.05 +/- 0.66 0.076% * 4.7118% (0.31 0.02 0.02) = 0.125% HB VAL 42 - HN VAL 83 16.41 +/- 0.67 0.019% * 10.5799% (0.70 0.02 0.02) = 0.070% HG3 LYS+ 33 - HN VAL 83 18.90 +/- 1.76 0.010% * 11.0607% (0.73 0.02 0.02) = 0.039% HG3 LYS+ 106 - HN VAL 83 17.65 +/- 0.70 0.010% * 7.4142% (0.49 0.02 0.02) = 0.026% HG3 LYS+ 102 - HN VAL 83 21.13 +/- 1.05 0.004% * 9.5730% (0.63 0.02 0.02) = 0.013% HB3 PRO 93 - HN VAL 83 15.95 +/- 0.59 0.020% * 1.7684% (0.12 0.02 0.02) = 0.012% QB ALA 12 - HN VAL 83 23.77 +/- 1.75 0.002% * 10.5799% (0.70 0.02 0.02) = 0.008% HG3 LYS+ 65 - HN VAL 83 25.57 +/- 0.98 0.001% * 10.5799% (0.70 0.02 0.02) = 0.004% HB2 LYS+ 112 - HN VAL 83 26.60 +/- 0.62 0.001% * 8.7588% (0.58 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN VAL 83 26.33 +/- 1.50 0.001% * 4.3014% (0.28 0.02 0.02) = 0.001% Distance limit 3.66 A violated in 4 structures by 0.23 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 = 0.733, support = 5.25, residual support = 84.1: QG1 VAL 83 - HN VAL 83 2.46 +/- 0.42 78.710% * 87.8706% (0.75 5.38 87.05) = 96.572% kept QD2 LEU 80 - HN VAL 83 3.67 +/- 0.83 21.176% * 11.5925% (0.31 1.71 0.02) = 3.428% kept QG2 ILE 89 - HN VAL 83 7.56 +/- 0.20 0.113% * 0.1999% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 18.76 +/- 0.61 0.000% * 0.2132% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 20.71 +/- 0.76 0.000% * 0.1237% (0.28 0.02 0.02) = 0.000% Distance limit 3.03 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 = 5.34, residual support = 87.0: QG2 VAL 83 - HN VAL 83 3.48 +/- 0.40 98.429% * 99.4030% (0.74 5.34 87.05) = 99.995% kept QD1 ILE 89 - HN VAL 83 7.39 +/- 0.46 1.288% * 0.3666% (0.73 0.02 0.02) = 0.005% QD2 LEU 31 - HN VAL 83 9.94 +/- 1.05 0.283% * 0.2304% (0.46 0.02 0.02) = 0.001% Distance limit 3.86 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 = 4.3, residual support = 34.8: O HB2 SER 82 - HN SER 82 2.17 +/- 0.33 99.971% * 96.8521% (0.87 4.30 34.81) = 100.000% kept HA ALA 88 - HN SER 82 9.40 +/- 0.15 0.025% * 0.1444% (0.28 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 15.40 +/- 0.69 0.001% * 0.4914% (0.95 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 15.20 +/- 1.43 0.002% * 0.2529% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 19.64 +/- 0.68 0.000% * 0.4796% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 21.27 +/- 0.66 0.000% * 0.5184% (1.00 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 17.97 +/- 0.62 0.001% * 0.1295% (0.25 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 23.48 +/- 0.48 0.000% * 0.4659% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 19.92 +/- 1.86 0.000% * 0.0703% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 29.06 +/- 0.69 0.000% * 0.4659% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 25.61 +/- 0.76 0.000% * 0.1295% (0.25 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 795 (3.87, 8.64, 114.33 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.69, residual support = 34.8: O HB3 SER 82 - HN SER 82 3.03 +/- 0.20 99.946% * 96.1539% (0.69 3.69 34.81) = 100.000% kept HA ILE 89 - HN SER 82 10.93 +/- 0.21 0.048% * 0.7595% (1.00 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 22.51 +/- 0.67 0.001% * 0.7330% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 16.90 +/- 0.65 0.004% * 0.1172% (0.15 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 24.50 +/- 2.44 0.000% * 0.7185% (0.95 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 24.29 +/- 0.87 0.000% * 0.7595% (1.00 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 25.26 +/- 0.45 0.000% * 0.6082% (0.80 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 21.20 +/- 2.00 0.001% * 0.1503% (0.20 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 796 (1.87, 8.64, 114.33 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.13, residual support = 19.7: QB LYS+ 81 - HN SER 82 2.87 +/- 0.20 99.951% * 96.7515% (0.97 5.13 19.68) = 100.000% kept HB3 GLN 90 - HN SER 82 11.40 +/- 0.71 0.030% * 0.3608% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 14.45 +/- 0.63 0.007% * 0.2056% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN SER 82 17.08 +/- 0.56 0.002% * 0.3831% (0.98 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 16.57 +/- 2.09 0.005% * 0.1467% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 18.13 +/- 0.63 0.002% * 0.3390% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 20.02 +/- 0.45 0.001% * 0.2684% (0.69 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 21.23 +/- 0.75 0.001% * 0.3390% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 22.31 +/- 1.47 0.001% * 0.2838% (0.73 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 23.44 +/- 0.54 0.000% * 0.2987% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 26.38 +/- 0.91 0.000% * 0.2838% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 29.77 +/- 1.03 0.000% * 0.2528% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 27.20 +/- 0.86 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 797 (1.58, 8.64, 114.33 ppm): 3 chemical-shift based assignments, quality = 0.249, support = 5.13, residual support = 19.7: QG LYS+ 81 - HN SER 82 4.10 +/- 0.35 99.985% * 98.7718% (0.25 5.13 19.68) = 100.000% kept HG2 LYS+ 106 - HN SER 82 19.31 +/- 1.22 0.011% * 0.4766% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN SER 82 23.21 +/- 1.65 0.004% * 0.7516% (0.49 0.02 0.02) = 0.000% Distance limit 4.76 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 = 0.893, support = 3.91, residual support = 16.5: QG1 VAL 83 - HN SER 82 4.57 +/- 0.44 49.572% * 78.7331% (0.95 4.50 20.59) = 79.577% kept QD2 LEU 80 - HN SER 82 4.62 +/- 0.83 49.237% * 20.3410% (0.69 1.60 0.41) = 20.420% kept QG2 ILE 89 - HN SER 82 8.70 +/- 0.19 0.986% * 0.1262% (0.34 0.02 0.02) = 0.003% QD1 LEU 73 - HN SER 82 11.58 +/- 0.52 0.186% * 0.1142% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 20.99 +/- 0.61 0.005% * 0.3318% (0.90 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 18.48 +/- 0.47 0.010% * 0.1142% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 22.33 +/- 0.73 0.003% * 0.2394% (0.65 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.04 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.23, residual support = 107.4: O QB LYS+ 81 - HN LYS+ 81 2.41 +/- 0.23 99.980% * 96.8140% (0.97 5.23 107.36) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 10.94 +/- 0.65 0.014% * 0.3538% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 14.77 +/- 0.60 0.002% * 0.2016% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 17.64 +/- 0.60 0.001% * 0.3757% (0.98 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 15.85 +/- 1.93 0.002% * 0.1438% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 18.65 +/- 0.53 0.001% * 0.3325% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 20.22 +/- 0.73 0.000% * 0.3325% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 20.52 +/- 1.48 0.000% * 0.2783% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 21.41 +/- 0.52 0.000% * 0.2633% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 23.97 +/- 0.52 0.000% * 0.2929% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 27.58 +/- 0.80 0.000% * 0.2783% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 29.70 +/- 0.98 0.000% * 0.2479% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 26.01 +/- 0.84 0.000% * 0.0853% (0.22 0.02 0.02) = 0.000% Distance limit 2.78 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 = 5.86, residual support = 107.4: QG LYS+ 81 - HN LYS+ 81 2.32 +/- 0.45 99.995% * 98.9625% (0.97 5.86 107.36) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 14.06 +/- 1.10 0.004% * 0.1194% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 20.07 +/- 1.21 0.000% * 0.3231% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 20.94 +/- 0.98 0.000% * 0.3311% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 24.16 +/- 0.66 0.000% * 0.1080% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 24.19 +/- 0.53 0.000% * 0.0779% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 28.05 +/- 0.99 0.000% * 0.0779% (0.22 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.436, support = 5.62, residual support = 35.5: QD2 LEU 80 - HN LYS+ 81 4.55 +/- 0.76 46.201% * 76.8050% (0.53 5.70 35.45) = 75.754% kept QD1 LEU 80 - HN LYS+ 81 4.31 +/- 0.66 53.620% * 21.1800% (0.15 5.36 35.45) = 24.245% kept QD1 LEU 73 - HN LYS+ 81 11.78 +/- 0.53 0.100% * 0.4591% (0.90 0.02 0.02) = 0.001% QG2 VAL 41 - HN LYS+ 81 14.33 +/- 0.55 0.031% * 0.1423% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HN LYS+ 81 18.27 +/- 0.46 0.007% * 0.4591% (0.90 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 14.12 +/- 0.53 0.033% * 0.0790% (0.15 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 20.10 +/- 0.61 0.004% * 0.4276% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 21.80 +/- 0.71 0.002% * 0.2898% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 21.77 +/- 0.57 0.002% * 0.1580% (0.31 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.558, support = 3.03, residual support = 10.6: HB2 ASP- 78 - HN GLU- 79 3.03 +/- 0.42 37.046% * 67.3631% (0.60 3.77 15.30) = 55.430% kept HB2 ASP- 76 - HN GLU- 79 2.69 +/- 0.63 62.941% * 31.8808% (0.51 2.10 4.69) = 44.570% kept HB2 ASP- 86 - HN GLU- 79 11.85 +/- 0.32 0.010% * 0.0493% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 15.54 +/- 0.32 0.002% * 0.1497% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 19.87 +/- 1.42 0.000% * 0.1916% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 20.67 +/- 1.22 0.000% * 0.1012% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.53 +/- 0.44 0.000% * 0.2644% (0.44 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 804 (2.34, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.0941, support = 3.96, residual support = 54.0: O HB2 GLU- 79 - HN GLU- 79 2.47 +/- 0.32 99.993% * 92.1176% (0.09 3.96 54.04) = 100.000% kept HG3 GLU- 25 - HN GLU- 79 15.27 +/- 0.54 0.002% * 1.9507% (0.39 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 79 15.41 +/- 1.84 0.003% * 1.3519% (0.27 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 22.11 +/- 0.48 0.000% * 2.4146% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 21.52 +/- 0.49 0.000% * 1.0286% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 26.40 +/- 0.50 0.000% * 0.6713% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 27.79 +/- 0.61 0.000% * 0.4653% (0.09 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 805 (2.15, 8.02, 121.50 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 3.89, residual support = 54.0: O HB3 GLU- 79 - HN GLU- 79 2.85 +/- 0.44 99.912% * 98.2119% (0.59 3.89 54.04) = 100.000% kept HB2 GLN 90 - HN GLU- 79 9.85 +/- 0.60 0.079% * 0.3996% (0.47 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 79 16.65 +/- 0.93 0.004% * 0.4827% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 15.98 +/- 0.71 0.005% * 0.2960% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 22.56 +/- 0.43 0.001% * 0.5182% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 28.57 +/- 0.47 0.000% * 0.0916% (0.11 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.07 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.94, residual support = 37.3: O HB3 ASP- 78 - HN ASP- 78 2.66 +/- 0.41 99.697% * 97.1517% (0.49 3.94 37.31) = 99.997% kept QB CYS 50 - HN ASP- 78 7.95 +/- 0.59 0.250% * 0.9765% (0.97 0.02 0.02) = 0.003% QE LYS+ 74 - HN ASP- 78 10.12 +/- 1.16 0.051% * 0.9918% (0.98 0.02 0.02) = 0.001% HB2 PHE 72 - HN ASP- 78 17.18 +/- 0.77 0.002% * 0.2253% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 27.83 +/- 0.36 0.000% * 0.6546% (0.65 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.91, 8.52, 119.25 ppm): 7 chemical-shift based assignments, quality = 0.961, support = 5.01, residual support = 33.1: O HB2 ASP- 78 - HN ASP- 78 2.41 +/- 0.35 86.133% * 51.7293% (0.98 4.95 37.31) = 87.050% kept HB2 ASP- 76 - HN ASP- 78 3.65 +/- 0.61 13.859% * 47.8280% (0.84 5.37 4.45) = 12.950% kept HB2 ASP- 86 - HN ASP- 78 12.11 +/- 0.59 0.006% * 0.0288% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.27 +/- 0.29 0.001% * 0.0876% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 21.05 +/- 1.31 0.000% * 0.1122% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 20.41 +/- 1.16 0.000% * 0.0593% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.80 +/- 0.47 0.000% * 0.1548% (0.73 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 821 (3.59, 8.52, 119.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.73, residual support = 29.5: O HA THR 77 - HN ASP- 78 3.51 +/- 0.04 99.858% * 99.6705% (0.92 4.73 29.46) = 100.000% kept HD2 PRO 93 - HN ASP- 78 11.57 +/- 0.48 0.081% * 0.1139% (0.25 0.02 0.02) = 0.000% HB2 TRP 27 - HN ASP- 78 12.23 +/- 0.40 0.057% * 0.1139% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 18.79 +/- 0.41 0.004% * 0.1017% (0.22 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 822 (5.01, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.93, residual support = 4.45: HA ASP- 76 - HN ASP- 78 3.65 +/- 0.15 99.999% * 99.7044% (0.95 2.93 4.45) = 100.000% kept HA LEU 67 - HN ASP- 78 24.92 +/- 1.04 0.001% * 0.2956% (0.41 0.02 0.02) = 0.000% Distance limit 4.12 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 = 4.02, residual support = 37.8: O HA THR 77 - HN THR 77 2.76 +/- 0.02 99.919% * 99.4290% (0.98 4.02 37.79) = 100.000% kept HD2 PRO 93 - HN THR 77 9.51 +/- 0.34 0.062% * 0.2855% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 11.55 +/- 0.31 0.019% * 0.2855% (0.57 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.947, support = 3.94, residual support = 15.3: HB2 ASP- 76 - HN THR 77 4.30 +/- 0.35 67.212% * 63.4360% (1.00 4.18 11.40) = 78.297% kept HB2 ASP- 78 - HN THR 77 4.93 +/- 0.41 32.756% * 36.0806% (0.76 3.10 29.46) = 21.703% kept HB2 ASN 28 - HN THR 77 16.72 +/- 0.26 0.020% * 0.0533% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 19.91 +/- 1.15 0.007% * 0.0759% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.59 +/- 0.53 0.002% * 0.2939% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 22.06 +/- 0.70 0.004% * 0.0603% (0.20 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 3.64, residual support = 11.4: HB3 ASP- 76 - HN THR 77 4.09 +/- 0.33 95.898% * 95.2549% (0.57 3.64 11.40) = 99.984% kept QG GLN 90 - HN THR 77 7.76 +/- 0.84 2.596% * 0.3155% (0.34 0.02 0.02) = 0.009% HG3 MET 92 - HN THR 77 10.59 +/- 0.90 0.450% * 0.9251% (1.00 0.02 0.02) = 0.005% HB2 ASP- 44 - HN THR 77 9.03 +/- 0.57 0.945% * 0.1831% (0.20 0.02 0.02) = 0.002% HB2 GLU- 29 - HN THR 77 17.53 +/- 1.02 0.019% * 0.9067% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 77 14.74 +/- 0.86 0.053% * 0.2572% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 18.91 +/- 0.60 0.011% * 0.7407% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 20.13 +/- 0.54 0.007% * 0.6354% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 19.96 +/- 1.82 0.009% * 0.2059% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 19.32 +/- 1.14 0.010% * 0.1252% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 25.47 +/- 1.10 0.002% * 0.4503% (0.49 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.06 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.02, residual support = 37.8: QG2 THR 77 - HN THR 77 2.15 +/- 0.18 99.702% * 96.0912% (0.61 4.02 37.79) = 99.999% kept HB3 LEU 80 - HN THR 77 6.13 +/- 0.60 0.264% * 0.3238% (0.41 0.02 0.02) = 0.001% QB ALA 88 - HN THR 77 10.66 +/- 0.37 0.007% * 0.7450% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 8.71 +/- 0.64 0.025% * 0.1753% (0.22 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 16.58 +/- 0.47 0.001% * 0.4459% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 17.79 +/- 0.65 0.000% * 0.5095% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 16.42 +/- 0.59 0.001% * 0.2431% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 24.25 +/- 0.76 0.000% * 0.7063% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 27.16 +/- 0.57 0.000% * 0.7600% (0.97 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 827 (0.38, 9.27, 119.07 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 2.61, residual support = 3.83: QB ALA 47 - HN THR 77 4.14 +/- 0.25 99.684% * 98.6320% (0.90 2.61 3.83) = 99.998% kept QG1 VAL 42 - HN THR 77 11.65 +/- 0.59 0.231% * 0.6744% (0.80 0.02 0.02) = 0.002% QB ALA 64 - HN THR 77 13.95 +/- 0.28 0.073% * 0.3161% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN THR 77 18.94 +/- 1.21 0.012% * 0.3776% (0.45 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.11 A, kept. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 83.1: O HA VAL 75 - HN VAL 75 2.93 +/- 0.01 99.955% * 99.3914% (0.97 5.14 83.14) = 100.000% kept HD3 PRO 58 - HN VAL 75 13.23 +/- 0.38 0.012% * 0.3927% (0.98 0.02 0.02) = 0.000% HA ALA 61 - HN VAL 75 11.35 +/- 0.52 0.031% * 0.1366% (0.34 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 18.34 +/- 1.19 0.002% * 0.0793% (0.20 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.28, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 0.749: HB2 ASP- 44 - HN VAL 75 4.11 +/- 0.64 97.922% * 87.0932% (0.87 0.75 0.75) = 99.953% kept HB3 PHE 72 - HN VAL 75 8.92 +/- 0.71 1.419% * 2.0462% (0.76 0.02 0.02) = 0.034% QG GLN 90 - HN VAL 75 11.46 +/- 0.97 0.341% * 1.8392% (0.69 0.02 0.02) = 0.007% QG GLU- 15 - HN VAL 75 14.17 +/- 1.19 0.091% * 2.5328% (0.95 0.02 0.02) = 0.003% QG GLU- 14 - HN VAL 75 15.40 +/- 1.83 0.054% * 2.2364% (0.84 0.02 0.02) = 0.001% HG2 MET 92 - HN VAL 75 13.04 +/- 0.72 0.127% * 0.4689% (0.18 0.02 0.02) = 0.001% QB MET 11 - HN VAL 75 21.42 +/- 3.41 0.013% * 2.4012% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN VAL 75 16.90 +/- 0.68 0.027% * 0.9133% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 75 21.18 +/- 0.43 0.007% * 0.4689% (0.18 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 3 structures by 0.17 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 = 0.213, support = 4.29, residual support = 26.8: HB3 LYS+ 74 - HN VAL 75 4.15 +/- 0.17 87.917% * 45.1161% (0.20 4.39 27.56) = 97.056% kept HG LEU 73 - HN VAL 75 7.65 +/- 0.33 2.400% * 47.2647% (0.76 1.19 0.27) = 2.776% kept HG LEU 80 - HN VAL 75 7.06 +/- 1.17 5.266% * 0.9013% (0.87 0.02 0.49) = 0.116% HB2 LEU 80 - HN VAL 75 7.61 +/- 1.07 3.271% * 0.3544% (0.34 0.02 0.49) = 0.028% QB ALA 61 - HN VAL 75 10.44 +/- 0.52 0.365% * 1.0185% (0.98 0.02 0.02) = 0.009% HG12 ILE 19 - HN VAL 75 10.71 +/- 0.22 0.307% * 0.7941% (0.76 0.02 0.02) = 0.006% QB ALA 110 - HN VAL 75 10.90 +/- 0.25 0.277% * 0.8679% (0.84 0.02 0.02) = 0.006% HB3 LEU 67 - HN VAL 75 15.70 +/- 0.74 0.032% * 1.0368% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 75 16.30 +/- 0.61 0.025% * 0.9592% (0.92 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 14.56 +/- 1.05 0.052% * 0.2889% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN VAL 75 14.72 +/- 1.12 0.051% * 0.2889% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 16.61 +/- 0.70 0.023% * 0.2056% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 21.00 +/- 0.87 0.006% * 0.6722% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 20.30 +/- 1.52 0.008% * 0.2313% (0.22 0.02 0.02) = 0.000% Distance limit 4.20 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 = 5.66, residual support = 27.6: HG2 LYS+ 74 - HN VAL 75 3.11 +/- 0.42 99.165% * 95.2056% (0.45 5.66 27.56) = 99.995% kept QG2 ILE 56 - HN VAL 75 8.02 +/- 0.24 0.444% * 0.6508% (0.87 0.02 0.02) = 0.003% QB ALA 91 - HN VAL 75 10.47 +/- 0.44 0.088% * 0.7240% (0.97 0.02 0.02) = 0.001% HG13 ILE 19 - HN VAL 75 10.74 +/- 0.25 0.075% * 0.5153% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 75 9.84 +/- 0.40 0.132% * 0.2559% (0.34 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 75 11.67 +/- 0.23 0.044% * 0.5153% (0.69 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 75 13.79 +/- 0.48 0.017% * 0.7240% (0.97 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 12.46 +/- 0.90 0.032% * 0.3084% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 19.15 +/- 0.94 0.002% * 0.3652% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 22.50 +/- 0.62 0.001% * 0.7354% (0.98 0.02 0.02) = 0.000% Distance limit 4.21 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 = 4.48, residual support = 79.9: O HB VAL 75 - HN VAL 75 2.80 +/- 0.57 92.193% * 57.4865% (0.95 4.37 83.14) = 94.233% kept HG3 LYS+ 74 - HN VAL 75 4.62 +/- 0.34 7.748% * 41.8610% (0.49 6.19 27.56) = 5.767% kept QD1 LEU 67 - HN VAL 75 12.60 +/- 0.75 0.020% * 0.2019% (0.73 0.02 0.02) = 0.000% QD2 LEU 40 - HN VAL 75 12.88 +/- 0.46 0.015% * 0.2125% (0.76 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.32 +/- 0.39 0.013% * 0.1687% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 13.71 +/- 0.39 0.012% * 0.0693% (0.25 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.10 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.64, support = 0.574, residual support = 1.56: QG2 THR 46 - HN VAL 75 3.86 +/- 0.29 84.504% * 20.0473% (0.69 0.34 1.93) = 78.072% kept QD2 LEU 73 - HN VAL 75 6.30 +/- 1.05 7.468% * 55.1909% (0.41 1.58 0.27) = 18.996% kept QG1 VAL 43 - HN VAL 75 6.85 +/- 0.24 2.954% * 19.4479% (0.97 0.24 0.02) = 2.647% kept QG2 VAL 18 - HN VAL 75 6.76 +/- 0.88 3.887% * 1.3611% (0.80 0.02 0.02) = 0.244% QD1 ILE 19 - HN VAL 75 8.82 +/- 0.39 0.640% * 0.5798% (0.34 0.02 0.02) = 0.017% HG LEU 31 - HN VAL 75 10.22 +/- 0.52 0.264% * 0.9623% (0.57 0.02 0.02) = 0.012% QG1 VAL 41 - HN VAL 75 11.77 +/- 0.42 0.119% * 1.6960% (1.00 0.02 0.02) = 0.009% QD1 ILE 56 - HN VAL 75 11.30 +/- 0.32 0.146% * 0.3364% (0.20 0.02 0.02) = 0.002% QD2 LEU 104 - HN VAL 75 16.03 +/- 0.31 0.018% * 0.3784% (0.22 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 83.1: QG1 VAL 75 - HN VAL 75 3.11 +/- 0.73 99.956% * 99.6790% (0.92 5.14 83.14) = 100.000% kept QD1 LEU 115 - HN VAL 75 12.42 +/- 0.47 0.044% * 0.3210% (0.76 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.11, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 4.94, residual support = 83.1: QG2 VAL 75 - HN VAL 75 3.15 +/- 0.25 98.426% * 99.5117% (0.49 4.94 83.14) = 99.996% kept QD1 ILE 89 - HN VAL 75 6.86 +/- 0.81 1.197% * 0.2062% (0.25 0.02 0.02) = 0.003% QG2 VAL 42 - HN VAL 75 8.87 +/- 1.27 0.377% * 0.2821% (0.34 0.02 0.02) = 0.001% Distance limit 3.69 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 = 0.634, support = 4.36, residual support = 156.9: O HB3 LYS+ 74 - HN LYS+ 74 2.81 +/- 0.21 58.450% * 81.4857% (0.71 4.22 172.94) = 87.859% kept HB3 LEU 73 - HN LYS+ 74 3.01 +/- 0.30 40.850% * 16.1079% (0.11 5.39 40.95) = 12.138% kept HG12 ILE 19 - HN LYS+ 74 6.43 +/- 0.21 0.430% * 0.2350% (0.43 0.02 8.42) = 0.002% HG LEU 80 - HN LYS+ 74 8.66 +/- 0.97 0.086% * 0.1886% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 74 9.88 +/- 0.85 0.038% * 0.3740% (0.68 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 8.60 +/- 0.61 0.074% * 0.0767% (0.14 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 9.54 +/- 0.34 0.040% * 0.1196% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 12.80 +/- 0.51 0.007% * 0.3361% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 13.44 +/- 0.44 0.005% * 0.2039% (0.37 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 15.38 +/- 1.29 0.003% * 0.2350% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 12.96 +/- 1.05 0.007% * 0.0966% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 13.71 +/- 1.07 0.005% * 0.0767% (0.14 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.55 +/- 0.50 0.005% * 0.0767% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 21.09 +/- 1.92 0.000% * 0.3875% (0.71 0.02 0.02) = 0.000% Distance limit 3.11 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 = 5.71, residual support = 40.9: QD2 LEU 73 - HN LYS+ 74 4.02 +/- 0.17 99.098% * 97.2348% (0.20 5.71 40.95) = 99.997% kept HG LEU 31 - HN LYS+ 74 9.16 +/- 0.50 0.795% * 0.2144% (0.12 0.02 0.02) = 0.002% QD1 ILE 56 - HN LYS+ 74 12.98 +/- 0.24 0.090% * 0.6441% (0.37 0.02 0.02) = 0.001% QD2 LEU 123 - HN LYS+ 74 18.38 +/- 0.68 0.012% * 0.6932% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 74 20.51 +/- 0.88 0.006% * 1.2135% (0.70 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 2 structures by 0.38 A, kept. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.58, residual support = 40.9: HB2 LEU 73 - HN LYS+ 74 3.18 +/- 0.42 99.898% * 97.9144% (0.64 5.58 40.95) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 12.03 +/- 0.29 0.044% * 0.2216% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 15.46 +/- 1.05 0.010% * 0.3879% (0.70 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 13.26 +/- 0.91 0.025% * 0.1335% (0.24 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 15.72 +/- 0.49 0.008% * 0.2991% (0.54 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 17.21 +/- 0.55 0.005% * 0.3905% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 18.03 +/- 0.94 0.004% * 0.1755% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 22.44 +/- 0.60 0.001% * 0.2532% (0.46 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 19.76 +/- 0.98 0.002% * 0.0775% (0.14 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 22.16 +/- 0.74 0.001% * 0.1469% (0.27 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.82, 8.48, 121.30 ppm): 9 chemical-shift based assignments, quality = 0.465, support = 0.0197, residual support = 0.0197: HB2 LEU 71 - HN LYS+ 74 9.27 +/- 0.28 59.878% * 5.8297% (0.27 0.02 0.02) = 41.240% kept HB VAL 41 - HN LYS+ 74 11.78 +/- 0.92 15.464% * 15.4986% (0.71 0.02 0.02) = 28.316% kept HG2 PRO 93 - HN LYS+ 74 13.84 +/- 0.90 5.974% * 11.8708% (0.54 0.02 0.02) = 8.378% kept QB LYS+ 66 - HN LYS+ 74 14.25 +/- 0.37 4.577% * 14.9905% (0.68 0.02 0.02) = 8.106% kept QB LYS+ 65 - HN LYS+ 74 12.68 +/- 0.35 9.265% * 6.3858% (0.29 0.02 0.02) = 6.990% kept HG12 ILE 103 - HN LYS+ 74 16.23 +/- 0.45 2.107% * 14.6936% (0.67 0.02 0.02) = 3.658% kept HB3 PRO 52 - HN LYS+ 74 17.78 +/- 1.43 1.376% * 11.2793% (0.51 0.02 0.02) = 1.833% kept QB LYS+ 102 - HN LYS+ 74 18.67 +/- 0.70 0.906% * 8.1723% (0.37 0.02 0.02) = 0.875% HG LEU 123 - HN LYS+ 74 21.04 +/- 0.78 0.453% * 11.2793% (0.51 0.02 0.02) = 0.604% Distance limit 4.35 A violated in 20 structures by 4.17 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.777, support = 4.72, residual support = 35.1: HB3 PHE 72 - HN LEU 73 3.75 +/- 0.38 74.365% * 69.5505% (0.76 5.12 39.02) = 87.734% kept HB2 ASP- 44 - HN LEU 73 4.60 +/- 0.42 24.921% * 29.0073% (0.87 1.88 7.25) = 12.262% kept QG GLU- 15 - HN LEU 73 9.66 +/- 1.48 0.454% * 0.3363% (0.95 0.02 0.02) = 0.003% QG GLU- 14 - HN LEU 73 12.26 +/- 1.98 0.189% * 0.2970% (0.84 0.02 0.02) = 0.001% QB MET 11 - HN LEU 73 18.59 +/- 2.80 0.013% * 0.3189% (0.90 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 15.82 +/- 0.82 0.015% * 0.2442% (0.69 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 14.67 +/- 1.05 0.025% * 0.1213% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 16.50 +/- 0.52 0.011% * 0.0623% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 17.28 +/- 1.06 0.008% * 0.0623% (0.18 0.02 0.02) = 0.000% Distance limit 4.30 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 = 6.14, residual support = 165.7: O HB2 LEU 73 - HN LEU 73 3.22 +/- 0.31 99.791% * 98.0022% (0.99 6.14 165.70) = 100.000% kept QD LYS+ 106 - HN LEU 73 12.77 +/- 0.96 0.033% * 0.2889% (0.90 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 10.84 +/- 0.29 0.085% * 0.0803% (0.25 0.02 0.02) = 0.000% QD LYS+ 99 - HN LEU 73 13.36 +/- 0.60 0.022% * 0.2795% (0.87 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 13.66 +/- 0.87 0.022% * 0.2213% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 15.62 +/- 0.63 0.010% * 0.3193% (0.99 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 16.56 +/- 0.99 0.007% * 0.1568% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 13.81 +/- 1.00 0.018% * 0.0564% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 18.49 +/- 0.80 0.004% * 0.2340% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 20.83 +/- 0.54 0.002% * 0.3048% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 16.43 +/- 0.48 0.006% * 0.0564% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 842 (1.40, 8.95, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.449, support = 5.35, residual support = 112.4: O HB3 LEU 73 - HN LEU 73 3.79 +/- 0.23 58.568% * 34.2530% (0.41 6.17 165.70) = 66.169% kept HB VAL 42 - HN LEU 73 4.22 +/- 0.63 37.308% * 24.9045% (0.49 3.79 4.64) = 30.646% kept HB3 LYS+ 74 - HN LEU 73 6.47 +/- 0.28 2.460% * 39.1934% (0.87 3.34 40.95) = 3.180% kept HG12 ILE 19 - HN LEU 73 7.52 +/- 0.29 1.030% * 0.0752% (0.28 0.02 4.56) = 0.003% QB LEU 98 - HN LEU 73 9.58 +/- 0.57 0.224% * 0.2697% (1.00 0.02 0.02) = 0.002% HG3 LYS+ 33 - HN LEU 73 11.42 +/- 0.54 0.083% * 0.1530% (0.57 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 73 11.97 +/- 0.77 0.064% * 0.1857% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 73 12.48 +/- 0.85 0.052% * 0.1316% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 10.97 +/- 1.09 0.111% * 0.0535% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 16.02 +/- 1.12 0.012% * 0.2495% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 17.27 +/- 2.06 0.011% * 0.2258% (0.84 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.03 +/- 0.48 0.038% * 0.0602% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.28 +/- 0.71 0.033% * 0.0602% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 18.18 +/- 1.08 0.005% * 0.1014% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 19.74 +/- 0.42 0.003% * 0.0834% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.07 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 7.84, residual support = 165.7: QD2 LEU 73 - HN LEU 73 2.59 +/- 0.76 90.273% * 99.1772% (0.98 7.84 165.70) = 99.992% kept QG1 VAL 43 - HN LEU 73 5.06 +/- 0.25 3.865% * 0.0969% (0.38 0.02 7.90) = 0.004% QG2 VAL 18 - HN LEU 73 4.72 +/- 0.75 5.332% * 0.0511% (0.20 0.02 0.02) = 0.003% HG LEU 31 - HN LEU 73 7.97 +/- 0.59 0.232% * 0.2576% (1.00 0.02 3.32) = 0.001% QG1 VAL 41 - HN LEU 73 8.01 +/- 0.54 0.275% * 0.1462% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 73 11.82 +/- 0.28 0.020% * 0.2067% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 16.52 +/- 0.94 0.003% * 0.0644% (0.25 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.567, support = 6.0, residual support = 161.2: QD1 LEU 73 - HN LEU 73 4.13 +/- 0.09 79.546% * 82.6315% (0.57 6.14 165.70) = 97.270% kept QG2 VAL 41 - HN LEU 73 5.92 +/- 0.62 11.375% * 16.0082% (0.61 1.11 0.02) = 2.695% kept QD1 LEU 63 - HN LEU 73 7.16 +/- 0.51 3.390% * 0.2693% (0.57 0.02 0.02) = 0.014% QD2 LEU 63 - HN LEU 73 8.30 +/- 0.74 1.587% * 0.4756% (1.00 0.02 0.02) = 0.011% QD2 LEU 98 - HN LEU 73 7.43 +/- 0.68 2.786% * 0.1955% (0.41 0.02 0.02) = 0.008% QD1 LEU 80 - HN LEU 73 9.92 +/- 1.44 0.611% * 0.1955% (0.41 0.02 0.02) = 0.002% QD2 LEU 80 - HN LEU 73 9.51 +/- 0.72 0.604% * 0.1059% (0.22 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 73 12.68 +/- 0.73 0.102% * 0.1186% (0.25 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.01 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.478, support = 2.15, residual support = 4.15: QG1 VAL 42 - HN LEU 73 3.41 +/- 0.72 91.750% * 42.0451% (0.45 2.18 4.64) = 89.144% kept QB ALA 64 - HN LEU 73 5.65 +/- 0.29 8.196% * 57.3179% (0.73 1.84 0.15) = 10.856% kept QB ALA 47 - HN LEU 73 13.01 +/- 0.47 0.047% * 0.4865% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN LEU 73 18.48 +/- 1.61 0.007% * 0.1505% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.02 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.264, support = 2.13, residual support = 7.81: QG2 VAL 43 - HN LEU 73 4.77 +/- 0.45 62.896% * 92.5625% (0.25 2.17 7.90) = 97.927% kept QD2 LEU 31 - HN LEU 73 5.38 +/- 0.58 34.164% * 3.4204% (1.00 0.02 3.32) = 1.966% kept QG2 VAL 83 - HN LEU 73 8.58 +/- 0.50 1.949% * 2.4837% (0.73 0.02 0.02) = 0.081% QD1 ILE 89 - HN LEU 73 9.63 +/- 0.75 0.991% * 1.5335% (0.45 0.02 0.02) = 0.026% Distance limit 4.34 A violated in 0 structures by 0.13 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 4.94, residual support = 84.6: O HB2 PHE 72 - HN PHE 72 2.87 +/- 0.61 95.675% * 49.7301% (0.53 5.04 86.52) = 95.747% kept HA ALA 64 - HN PHE 72 5.50 +/- 0.47 4.215% * 50.1377% (0.97 2.77 40.69) = 4.253% kept HB3 ASN 69 - HN PHE 72 9.85 +/- 0.40 0.092% * 0.0579% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 13.22 +/- 0.71 0.019% * 0.0743% (0.20 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 848 (2.28, 9.36, 127.59 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.2, residual support = 86.5: O HB3 PHE 72 - HN PHE 72 3.14 +/- 0.53 93.737% * 97.5845% (0.76 5.21 86.52) = 99.970% kept QG GLU- 15 - HN PHE 72 6.15 +/- 1.64 4.147% * 0.4641% (0.95 0.02 0.02) = 0.021% QG GLU- 14 - HN PHE 72 9.73 +/- 2.11 1.716% * 0.4098% (0.84 0.02 0.02) = 0.008% HB2 ASP- 44 - HN PHE 72 8.50 +/- 0.46 0.360% * 0.4255% (0.87 0.02 0.02) = 0.002% QB MET 11 - HN PHE 72 16.00 +/- 2.32 0.008% * 0.4400% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 72 15.35 +/- 1.27 0.011% * 0.1673% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 13.93 +/- 0.97 0.017% * 0.0859% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 19.67 +/- 0.81 0.002% * 0.3370% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 21.35 +/- 1.11 0.001% * 0.0859% (0.18 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.986, support = 3.99, residual support = 19.6: HG LEU 71 - HN PHE 72 4.70 +/- 0.56 55.937% * 90.6144% (0.99 4.12 20.22) = 96.851% kept HG13 ILE 19 - HN PHE 72 5.87 +/- 0.82 22.163% * 4.1299% (0.95 0.20 0.02) = 1.749% kept QG2 THR 39 - HN PHE 72 5.72 +/- 0.60 20.966% * 3.4808% (0.65 0.24 0.02) = 1.394% kept HG2 LYS+ 74 - HN PHE 72 10.62 +/- 0.64 0.462% * 0.4433% (1.00 0.02 0.02) = 0.004% HG3 LYS+ 99 - HN PHE 72 12.89 +/- 1.21 0.158% * 0.4443% (1.00 0.02 0.02) = 0.001% QG2 ILE 56 - HN PHE 72 12.04 +/- 0.73 0.215% * 0.0989% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN PHE 72 14.80 +/- 0.52 0.056% * 0.1668% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 72 17.92 +/- 0.65 0.018% * 0.2874% (0.65 0.02 0.02) = 0.000% HG12 ILE 89 - HN PHE 72 17.65 +/- 0.53 0.020% * 0.1827% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN PHE 72 22.14 +/- 0.60 0.005% * 0.1516% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.26 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 5.41, residual support = 20.1: QD2 LEU 71 - HN PHE 72 3.05 +/- 0.23 87.882% * 95.1402% (0.97 5.44 20.22) = 99.480% kept QD1 LEU 67 - HN PHE 72 6.54 +/- 1.87 11.772% * 3.7075% (0.31 0.66 29.70) = 0.519% QD2 LEU 40 - HN PHE 72 8.26 +/- 0.40 0.238% * 0.1008% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN PHE 72 10.48 +/- 0.56 0.059% * 0.1907% (0.53 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 12.65 +/- 0.96 0.020% * 0.3499% (0.97 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 13.11 +/- 0.48 0.015% * 0.3617% (1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.28 +/- 0.34 0.014% * 0.1490% (0.41 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.02, 9.36, 127.59 ppm): 8 chemical-shift based assignments, quality = 0.491, support = 1.49, residual support = 17.4: HA VAL 18 - HN PHE 72 4.58 +/- 0.46 74.704% * 26.9170% (0.31 1.50 6.70) = 62.782% kept HA VAL 70 - HN PHE 72 5.93 +/- 0.15 17.133% * 69.2743% (0.80 1.49 35.61) = 37.057% kept HA1 GLY 16 - HN PHE 72 7.33 +/- 1.01 6.912% * 0.6125% (0.53 0.02 0.02) = 0.132% HB2 SER 37 - HN PHE 72 10.62 +/- 0.67 0.566% * 1.0099% (0.87 0.02 0.02) = 0.018% HA LYS+ 33 - HN PHE 72 10.87 +/- 0.50 0.480% * 0.5667% (0.49 0.02 0.02) = 0.008% HA GLU- 29 - HN PHE 72 12.95 +/- 0.65 0.170% * 0.3971% (0.34 0.02 0.02) = 0.002% HA GLN 116 - HN PHE 72 17.92 +/- 0.80 0.025% * 0.9322% (0.80 0.02 0.02) = 0.001% HB2 SER 82 - HN PHE 72 20.09 +/- 0.67 0.011% * 0.2903% (0.25 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.06 A, kept. Peak 852 (2.20, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 6.24, residual support = 33.0: HB VAL 70 - HN LEU 71 4.06 +/- 0.11 97.992% * 98.9285% (0.98 6.24 33.03) = 99.997% kept HB2 MET 96 - HN LEU 71 9.89 +/- 0.65 0.492% * 0.2093% (0.65 0.02 0.02) = 0.001% QG GLN 17 - HN LEU 71 10.88 +/- 0.89 0.312% * 0.3228% (1.00 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN LEU 71 9.74 +/- 0.48 0.561% * 0.0900% (0.28 0.02 0.02) = 0.001% HG2 GLU- 100 - HN LEU 71 9.82 +/- 1.04 0.623% * 0.0720% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LEU 71 18.21 +/- 0.65 0.012% * 0.3207% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.17 +/- 0.67 0.009% * 0.0567% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.3, residual support = 137.3: O HB2 LEU 71 - HN LEU 71 2.73 +/- 0.17 99.199% * 98.4639% (0.98 6.30 137.28) = 99.999% kept HB VAL 41 - HN LEU 71 6.32 +/- 0.45 0.693% * 0.1430% (0.45 0.02 3.91) = 0.001% QB LYS+ 66 - HN LEU 71 9.96 +/- 0.51 0.046% * 0.2063% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.47 +/- 0.22 0.019% * 0.3161% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 12.52 +/- 1.13 0.014% * 0.3183% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 12.18 +/- 0.70 0.015% * 0.1678% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 12.36 +/- 0.43 0.012% * 0.0984% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 19.15 +/- 0.88 0.001% * 0.2861% (0.90 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.982, support = 5.81, residual support = 136.0: HG LEU 71 - HN LEU 71 4.26 +/- 0.68 18.700% * 98.1153% (0.99 5.87 137.28) = 99.041% kept QG2 THR 39 - HN LEU 71 2.97 +/- 0.51 80.916% * 0.2182% (0.65 0.02 0.02) = 0.953% HG3 LYS+ 99 - HN LEU 71 8.51 +/- 1.23 0.262% * 0.3373% (1.00 0.02 0.02) = 0.005% HG13 ILE 19 - HN LEU 71 9.88 +/- 0.94 0.074% * 0.3191% (0.95 0.02 0.02) = 0.001% HG3 LYS+ 38 - HN LEU 71 11.21 +/- 0.45 0.027% * 0.1266% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LEU 71 14.04 +/- 0.66 0.007% * 0.3365% (1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 71 13.81 +/- 0.79 0.010% * 0.0751% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 71 19.10 +/- 1.02 0.001% * 0.2182% (0.65 0.02 0.02) = 0.000% HG12 ILE 89 - HN LEU 71 18.22 +/- 0.55 0.002% * 0.1387% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN LEU 71 22.80 +/- 0.72 0.000% * 0.1151% (0.34 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 17 structures by 1.20 A, eliminated. Peak unassigned. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.918, support = 5.82, residual support = 77.4: QG1 VAL 70 - HN LEU 71 3.98 +/- 0.18 56.322% * 50.0556% (0.98 5.46 33.03) = 57.440% kept QD1 LEU 71 - HN LEU 71 4.17 +/- 0.20 42.329% * 49.3440% (0.84 6.31 137.28) = 42.556% kept HB3 LEU 63 - HN LEU 71 8.54 +/- 0.87 0.714% * 0.1286% (0.69 0.02 0.02) = 0.002% QG1 VAL 18 - HN LEU 71 9.29 +/- 0.90 0.410% * 0.1872% (1.00 0.02 0.02) = 0.002% QD1 LEU 123 - HN LEU 71 11.75 +/- 1.21 0.114% * 0.1564% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 71 11.43 +/- 0.44 0.102% * 0.0911% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 16.79 +/- 0.41 0.010% * 0.0370% (0.20 0.02 0.02) = 0.000% Distance limit 3.74 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 = 6.44, residual support = 33.0: QG2 VAL 70 - HN LEU 71 2.28 +/- 0.17 100.000% *100.0000% (0.73 6.44 33.03) = 100.000% kept Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.8: O HB VAL 70 - HN VAL 70 2.59 +/- 0.27 99.906% * 98.3056% (0.76 4.31 81.76) = 100.000% kept QG GLN 17 - HN VAL 70 9.59 +/- 1.06 0.055% * 0.4982% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 11.11 +/- 0.80 0.030% * 0.3377% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 13.32 +/- 0.62 0.008% * 0.2035% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 21.61 +/- 0.99 0.000% * 0.5506% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 18.68 +/- 1.49 0.001% * 0.1045% (0.18 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.02 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.717, support = 0.465, residual support = 2.19: HB3 LEU 67 - HN VAL 70 3.94 +/- 0.95 69.798% * 14.1824% (0.87 0.24 0.44) = 55.846% kept HG LEU 67 - HN VAL 70 5.06 +/- 0.63 24.593% * 26.2407% (0.49 0.78 0.44) = 36.407% kept HG LEU 40 - HN VAL 70 6.90 +/- 0.80 3.095% * 31.3594% (0.61 0.75 32.72) = 5.475% kept QG LYS+ 66 - HN VAL 70 8.54 +/- 0.93 1.817% * 21.7460% (0.98 0.32 0.02) = 2.229% kept HG LEU 73 - HN VAL 70 9.79 +/- 0.36 0.345% * 1.3665% (0.99 0.02 0.02) = 0.027% QB ALA 61 - HN VAL 70 11.04 +/- 0.33 0.150% * 1.0012% (0.73 0.02 0.02) = 0.008% HG12 ILE 19 - HN VAL 70 11.16 +/- 0.80 0.158% * 0.5668% (0.41 0.02 0.02) = 0.005% HB3 LEU 115 - HN VAL 70 16.25 +/- 1.22 0.020% * 0.8363% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 102 - HN VAL 70 17.45 +/- 1.68 0.011% * 1.3042% (0.95 0.02 0.02) = 0.001% QB ALA 110 - HN VAL 70 17.92 +/- 0.52 0.009% * 0.6711% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 20.10 +/- 0.94 0.005% * 0.7254% (0.53 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.06 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 = 4.85, residual support = 81.8: QG1 VAL 70 - HN VAL 70 2.58 +/- 0.39 99.351% * 98.2411% (0.92 4.85 81.76) = 99.998% kept QD1 LEU 71 - HN VAL 70 6.93 +/- 0.30 0.382% * 0.4385% (1.00 0.02 33.03) = 0.002% QD1 LEU 123 - HN VAL 70 9.51 +/- 1.40 0.059% * 0.4385% (1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 70 7.80 +/- 0.72 0.151% * 0.1496% (0.34 0.02 0.02) = 0.000% QG1 VAL 18 - HN VAL 70 10.03 +/- 0.82 0.050% * 0.3662% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 12.75 +/- 0.82 0.008% * 0.3662% (0.84 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 861 (0.18, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.89, residual support = 81.8: QG2 VAL 70 - HN VAL 70 3.77 +/- 0.09 100.000% *100.0000% (0.98 3.89 81.76) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.01 A, kept. Peak 862 (2.90, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 2.99, residual support = 59.8: O HB2 ASN 69 - HD22 ASN 69 3.65 +/- 0.21 98.773% * 98.4374% (0.55 2.99 59.80) = 99.998% kept QE LYS+ 66 - HD22 ASN 69 9.52 +/- 2.05 1.061% * 0.1496% (0.12 0.02 0.02) = 0.002% QE LYS+ 33 - HD22 ASN 69 13.16 +/- 2.79 0.162% * 0.1496% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HD22 ASN 69 25.46 +/- 0.76 0.001% * 0.6719% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 22.19 +/- 1.39 0.002% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 29.08 +/- 0.71 0.000% * 0.4879% (0.41 0.02 0.02) = 0.000% Distance limit 4.03 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 3.24 +/- 0.80 97.989% * 97.6064% (0.56 3.29 26.28) = 99.989% kept QD1 LEU 123 - HD22 ASN 69 8.33 +/- 1.49 1.403% * 0.5619% (0.53 0.02 0.02) = 0.008% QD1 LEU 71 - HD22 ASN 69 10.08 +/- 1.04 0.309% * 0.5619% (0.53 0.02 0.02) = 0.002% HB3 LEU 63 - HD22 ASN 69 9.79 +/- 0.74 0.211% * 0.3125% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - HD22 ASN 69 13.26 +/- 1.12 0.037% * 0.5732% (0.54 0.02 0.02) = 0.000% HB3 LEU 104 - HD22 ASN 69 11.95 +/- 1.44 0.051% * 0.3842% (0.36 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.02, residual support = 3.02: HA LEU 67 - HN ASN 69 3.22 +/- 0.19 100.000% *100.0000% (0.92 3.02 3.02) = 100.000% kept Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 26.7: HD2 PRO 68 - HN ASN 69 2.53 +/- 0.37 99.984% * 99.1853% (0.80 5.98 26.69) = 100.000% kept HA ALA 61 - HN ASN 69 11.86 +/- 0.35 0.014% * 0.3916% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 18.01 +/- 0.44 0.001% * 0.2678% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.51 +/- 0.30 0.001% * 0.1554% (0.38 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 866 (3.33, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.98, residual support = 26.7: HD3 PRO 68 - HN ASN 69 3.66 +/- 0.34 99.971% * 98.4677% (0.99 5.98 26.69) = 100.000% kept HB2 PHE 59 - HN ASN 69 15.36 +/- 0.63 0.021% * 0.2537% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 20.73 +/- 0.57 0.003% * 0.3204% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 23.00 +/- 1.64 0.002% * 0.3204% (0.97 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 23.88 +/- 0.89 0.001% * 0.3313% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 24.92 +/- 1.86 0.001% * 0.3065% (0.92 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.493, support = 0.0198, residual support = 0.0198: HA ALA 64 - HN ASN 69 6.37 +/- 0.29 84.370% * 14.1837% (0.31 0.02 0.02) = 65.686% kept QE LYS+ 66 - HN ASN 69 9.18 +/- 1.33 15.287% * 39.8620% (0.87 0.02 0.02) = 33.448% kept HB3 ASN 35 - HN ASN 69 16.12 +/- 0.91 0.343% * 45.9543% (1.00 0.02 0.02) = 0.866% Distance limit 3.73 A violated in 20 structures by 2.44 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 4.21 +/- 0.29 98.926% * 89.1802% (0.15 3.84 26.28) = 99.985% kept HB2 LYS+ 38 - HN ASN 69 11.66 +/- 1.00 0.261% * 2.9823% (0.99 0.02 0.02) = 0.009% QG GLN 17 - HN ASN 69 10.11 +/- 0.87 0.706% * 0.5955% (0.20 0.02 0.02) = 0.005% QB GLU- 36 - HN ASN 69 14.00 +/- 0.71 0.080% * 0.5270% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 20.62 +/- 1.53 0.009% * 2.4093% (0.80 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 19.16 +/- 0.91 0.012% * 1.2370% (0.41 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 23.64 +/- 0.75 0.003% * 0.8366% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 29.61 +/- 0.76 0.001% * 1.8250% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 25.01 +/- 1.01 0.002% * 0.4072% (0.14 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.04 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.866, support = 6.03, residual support = 26.7: O HB3 PRO 68 - HN ASN 69 4.41 +/- 0.14 43.031% * 86.3495% (0.99 6.04 26.69) = 85.420% kept HG2 PRO 68 - HN ASN 69 4.24 +/- 0.66 53.734% * 11.7905% (0.14 6.04 26.69) = 14.565% kept QB GLU- 15 - HN ASN 69 7.60 +/- 1.24 2.831% * 0.2096% (0.73 0.02 0.02) = 0.014% HB2 GLN 17 - HN ASN 69 12.02 +/- 0.77 0.121% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 13.41 +/- 0.73 0.059% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 15.25 +/- 0.89 0.028% * 0.2504% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 11.96 +/- 0.38 0.119% * 0.0506% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 14.63 +/- 0.92 0.036% * 0.1634% (0.57 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 15.39 +/- 0.48 0.025% * 0.1868% (0.65 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 18.63 +/- 1.04 0.009% * 0.0643% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.24 +/- 0.80 0.002% * 0.2312% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 21.93 +/- 0.92 0.003% * 0.0985% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 23.99 +/- 1.11 0.002% * 0.1519% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 24.50 +/- 1.03 0.002% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.12 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 = 5.53, residual support = 26.7: HG3 PRO 68 - HN ASN 69 3.55 +/- 0.44 99.691% * 92.8035% (0.38 5.53 26.69) = 99.998% kept HB3 LYS+ 38 - HN ASN 69 12.34 +/- 0.87 0.091% * 0.8463% (0.95 0.02 0.02) = 0.001% QB LYS+ 33 - HN ASN 69 11.49 +/- 0.67 0.117% * 0.5426% (0.61 0.02 0.02) = 0.001% HB3 GLN 30 - HN ASN 69 14.93 +/- 0.72 0.026% * 0.7163% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 13.73 +/- 0.70 0.040% * 0.4355% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 16.64 +/- 0.70 0.013% * 0.7163% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 20.17 +/- 0.67 0.004% * 0.8926% (1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 17.58 +/- 0.27 0.009% * 0.4011% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 18.61 +/- 0.52 0.006% * 0.3678% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 24.82 +/- 0.76 0.001% * 0.5787% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 26.51 +/- 0.59 0.001% * 0.6837% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 24.31 +/- 1.02 0.001% * 0.4011% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 29.45 +/- 0.86 0.000% * 0.6145% (0.69 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.03 A, kept. Peak 871 (0.87, 8.82, 114.58 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.47, residual support = 26.3: QG1 VAL 70 - HN ASN 69 3.19 +/- 0.50 98.956% * 97.9113% (0.73 4.47 26.28) = 99.996% kept HB3 LEU 63 - HN ASN 69 8.79 +/- 0.78 0.261% * 0.5828% (0.97 0.02 0.02) = 0.002% QD1 LEU 123 - HN ASN 69 8.92 +/- 1.31 0.347% * 0.2940% (0.49 0.02 0.02) = 0.001% QD1 LEU 71 - HN ASN 69 8.63 +/- 0.51 0.331% * 0.2940% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HN ASN 69 11.39 +/- 0.77 0.080% * 0.5044% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN ASN 69 13.62 +/- 0.62 0.023% * 0.1195% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 19.87 +/- 0.61 0.002% * 0.2940% (0.49 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.97, residual support = 17.7: HD2 PRO 68 - HN LEU 67 4.16 +/- 0.55 77.278% * 99.0286% (1.00 3.97 17.74) = 99.975% kept HA ALA 61 - HN LEU 67 7.45 +/- 0.32 3.002% * 0.4824% (0.97 0.02 0.02) = 0.019% HA VAL 24 - HE3 TRP 27 5.53 +/- 0.97 19.550% * 0.0214% (0.04 0.02 22.61) = 0.005% HD3 PRO 58 - HN LEU 67 13.22 +/- 0.21 0.092% * 0.1543% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 14.86 +/- 0.54 0.050% * 0.0606% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 18.33 +/- 1.04 0.013% * 0.0627% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 21.81 +/- 0.91 0.004% * 0.1705% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 18.57 +/- 0.37 0.011% * 0.0194% (0.04 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.07 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 17.7: HD3 PRO 68 - HN LEU 67 3.25 +/- 0.52 99.854% * 97.2023% (0.76 4.00 17.74) = 100.000% kept HB2 PHE 59 - HN LEU 67 10.90 +/- 0.35 0.100% * 0.2613% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 16.55 +/- 0.34 0.008% * 0.4366% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 18.95 +/- 1.38 0.003% * 0.6012% (0.95 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 20.20 +/- 1.81 0.003% * 0.6230% (0.98 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 20.18 +/- 0.57 0.002% * 0.5089% (0.80 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 16.42 +/- 1.82 0.008% * 0.0756% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 16.31 +/- 0.97 0.008% * 0.0640% (0.10 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 18.64 +/- 0.77 0.004% * 0.0611% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 16.84 +/- 0.51 0.007% * 0.0328% (0.05 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 19.25 +/- 0.86 0.003% * 0.0549% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 21.79 +/- 1.59 0.002% * 0.0783% (0.12 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 874 (2.85, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.639, support = 1.21, residual support = 4.49: HA ALA 64 - HN LEU 67 3.03 +/- 0.21 98.260% * 20.0583% (0.65 0.97 4.08) = 93.591% kept QE LYS+ 66 - HN LEU 67 6.05 +/- 0.37 1.703% * 79.2491% (0.53 4.73 10.47) = 6.409% kept HB3 ASN 35 - HE3 TRP 27 12.74 +/- 1.34 0.023% * 0.0669% (0.10 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 19.31 +/- 0.78 0.002% * 0.5318% (0.84 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.91 +/- 0.62 0.012% * 0.0518% (0.08 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 20.02 +/- 0.44 0.001% * 0.0421% (0.07 0.02 0.02) = 0.000% Distance limit 4.06 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 = 4.98, residual support = 58.0: O HB2 LEU 67 - HN LEU 67 2.77 +/- 0.44 96.476% * 53.6275% (0.61 5.00 59.00) = 97.588% kept HG2 PRO 68 - HN LEU 67 5.32 +/- 0.37 2.849% * 44.8617% (0.65 3.92 17.74) = 2.411% kept HB VAL 18 - HN LEU 67 9.15 +/- 0.75 0.140% * 0.1206% (0.34 0.02 0.02) = 0.000% HB ILE 19 - HE3 TRP 27 7.96 +/- 0.99 0.366% * 0.0252% (0.07 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 11.30 +/- 0.69 0.029% * 0.2001% (0.57 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 14.27 +/- 0.64 0.009% * 0.3343% (0.95 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 14.11 +/- 0.25 0.008% * 0.3411% (0.97 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 15.68 +/- 1.01 0.005% * 0.1720% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 9.76 +/- 0.23 0.074% * 0.0088% (0.02 0.02 0.16) = 0.000% HB VAL 18 - HE3 TRP 27 11.73 +/- 1.05 0.032% * 0.0152% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 15.56 +/- 0.83 0.005% * 0.0269% (0.08 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 19.51 +/- 0.79 0.001% * 0.0420% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 20.38 +/- 0.66 0.001% * 0.0545% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 19.66 +/- 0.86 0.001% * 0.0287% (0.08 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 18.98 +/- 1.09 0.001% * 0.0216% (0.06 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 21.09 +/- 0.35 0.001% * 0.0429% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 24.50 +/- 1.09 0.000% * 0.0699% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 21.16 +/- 0.95 0.001% * 0.0069% (0.02 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.06 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.942, support = 4.43, residual support = 10.3: QB LYS+ 66 - HN LEU 67 2.96 +/- 0.19 93.031% * 74.5182% (0.95 4.49 10.47) = 97.918% kept QB LYS+ 65 - HN LEU 67 4.72 +/- 0.13 6.289% * 23.4300% (0.76 1.75 0.02) = 2.081% kept HG LEU 123 - HN LEU 67 9.54 +/- 0.84 0.100% * 0.1316% (0.38 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 67 10.47 +/- 0.32 0.048% * 0.2547% (0.73 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 9.18 +/- 0.74 0.124% * 0.0781% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 8.66 +/- 0.94 0.200% * 0.0320% (0.09 0.02 0.02) = 0.000% HB VAL 41 - HE3 TRP 27 9.11 +/- 1.10 0.158% * 0.0353% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 13.76 +/- 0.32 0.010% * 0.2808% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 17.58 +/- 1.13 0.002% * 0.3042% (0.87 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 17.91 +/- 0.83 0.002% * 0.3476% (0.99 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 17.94 +/- 0.52 0.002% * 0.2269% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 13.20 +/- 0.54 0.013% * 0.0285% (0.08 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 15.96 +/- 0.51 0.004% * 0.0382% (0.11 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 16.35 +/- 1.05 0.004% * 0.0437% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 20.97 +/- 1.05 0.001% * 0.1316% (0.38 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 17.22 +/- 0.47 0.002% * 0.0417% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.75 +/- 0.57 0.003% * 0.0337% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 15.06 +/- 1.16 0.006% * 0.0098% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 20.55 +/- 1.86 0.001% * 0.0165% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 23.78 +/- 0.87 0.000% * 0.0165% (0.05 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.675, support = 5.19, residual support = 51.9: HG LEU 67 - HN LEU 67 4.28 +/- 0.70 20.659% * 62.1804% (1.00 5.52 59.00) = 53.642% kept O HB3 LEU 67 - HN LEU 67 3.33 +/- 0.47 57.100% * 13.2686% (0.25 4.71 59.00) = 31.638% kept QG LYS+ 66 - HN LEU 67 4.27 +/- 0.33 15.213% * 23.1590% (0.41 4.99 10.47) = 14.712% kept HG LEU 73 - HE3 TRP 27 5.20 +/- 0.88 6.181% * 0.0172% (0.08 0.02 18.38) = 0.004% HG LEU 40 - HN LEU 67 9.83 +/- 0.79 0.096% * 0.2238% (0.99 0.02 0.02) = 0.001% HB3 LEU 40 - HN LEU 67 9.36 +/- 0.85 0.149% * 0.1012% (0.45 0.02 0.02) = 0.001% QB ALA 61 - HN LEU 67 7.66 +/- 0.26 0.430% * 0.0348% (0.15 0.02 0.02) = 0.001% QB ALA 120 - HN LEU 67 10.94 +/- 0.60 0.049% * 0.1551% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 12.90 +/- 0.95 0.018% * 0.2238% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 11.88 +/- 0.35 0.029% * 0.1369% (0.61 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 13.41 +/- 1.08 0.016% * 0.1551% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 13.26 +/- 1.46 0.018% * 0.0281% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 20.50 +/- 1.62 0.001% * 0.1640% (0.73 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 13.83 +/- 1.19 0.013% * 0.0127% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.87 +/- 0.85 0.004% * 0.0283% (0.13 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 18.86 +/- 1.33 0.002% * 0.0281% (0.12 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 13.94 +/- 0.46 0.011% * 0.0044% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 18.27 +/- 0.81 0.002% * 0.0206% (0.09 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 15.95 +/- 1.20 0.005% * 0.0071% (0.03 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 18.27 +/- 0.67 0.002% * 0.0117% (0.05 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 20.46 +/- 1.15 0.001% * 0.0195% (0.09 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 20.95 +/- 0.52 0.001% * 0.0195% (0.09 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.02 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.308, support = 4.2, residual support = 59.0: QD1 LEU 67 - HN LEU 67 3.87 +/- 0.47 93.357% * 93.2429% (0.31 4.21 59.00) = 99.932% kept QG2 ILE 119 - HN LEU 67 7.40 +/- 0.92 2.754% * 1.3866% (0.97 0.02 0.02) = 0.044% QD2 LEU 71 - HN LEU 67 8.55 +/- 0.68 1.084% * 1.3866% (0.97 0.02 0.02) = 0.017% QD2 LEU 40 - HN LEU 67 9.39 +/- 0.46 0.558% * 0.3995% (0.28 0.02 0.02) = 0.003% QD2 LEU 71 - HE3 TRP 27 8.52 +/- 0.90 1.189% * 0.1743% (0.12 0.02 0.02) = 0.002% HG3 LYS+ 74 - HE3 TRP 27 9.82 +/- 0.34 0.413% * 0.0950% (0.07 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 15.56 +/- 0.62 0.027% * 1.4336% (1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HE3 TRP 27 11.21 +/- 0.68 0.196% * 0.1802% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 14.32 +/- 0.79 0.046% * 0.7559% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 14.52 +/- 0.66 0.040% * 0.5907% (0.41 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 11.47 +/- 0.44 0.161% * 0.0502% (0.03 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 13.01 +/- 0.41 0.076% * 0.0743% (0.05 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 13.07 +/- 0.99 0.090% * 0.0557% (0.04 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 18.00 +/- 0.74 0.011% * 0.1743% (0.12 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.17 A, kept. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 6.1, residual support = 27.9: O HA LYS+ 65 - HN LYS+ 66 3.55 +/- 0.04 98.079% * 96.5680% (0.61 6.10 27.88) = 99.992% kept HA2 GLY 16 - HN LYS+ 66 7.44 +/- 0.86 1.645% * 0.3586% (0.69 0.02 0.02) = 0.006% HA ALA 120 - HN LYS+ 66 10.28 +/- 0.77 0.188% * 0.5038% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 12.67 +/- 0.87 0.052% * 0.4682% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 14.03 +/- 0.60 0.027% * 0.2956% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 17.96 +/- 0.33 0.006% * 0.4938% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 22.52 +/- 0.43 0.002% * 0.5174% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 22.11 +/- 0.77 0.002% * 0.4360% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 25.75 +/- 0.40 0.001% * 0.3586% (0.69 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.50, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.6, residual support = 5.5: HA LEU 63 - HN LYS+ 66 3.55 +/- 0.19 99.996% * 98.5913% (0.99 1.60 5.50) = 100.000% kept HB2 HIS 22 - HN LYS+ 66 22.43 +/- 0.50 0.002% * 0.8524% (0.69 0.02 0.02) = 0.000% HA2 GLY 101 - HN LYS+ 66 21.76 +/- 0.59 0.002% * 0.5563% (0.45 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.867, support = 3.95, residual support = 19.2: HA ALA 64 - HN LYS+ 66 4.05 +/- 0.23 72.067% * 75.0531% (0.95 3.79 7.57) = 89.152% kept QE LYS+ 66 - HN LYS+ 66 4.87 +/- 0.37 26.695% * 24.6496% (0.22 5.28 114.74) = 10.846% kept HB2 PHE 72 - HN LYS+ 66 8.00 +/- 0.34 1.235% * 0.0933% (0.22 0.02 0.10) = 0.002% HB3 ASN 35 - HN LYS+ 66 21.36 +/- 0.75 0.003% * 0.2040% (0.49 0.02 0.02) = 0.000% Distance limit 4.66 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 = 0.747, support = 5.26, residual support = 89.6: O QB LYS+ 66 - HN LYS+ 66 2.30 +/- 0.12 81.956% * 34.6629% (0.65 4.95 114.74) = 70.998% kept QB LYS+ 65 - HN LYS+ 66 2.98 +/- 0.11 18.009% * 64.4371% (0.99 6.01 27.88) = 29.002% kept HB3 GLN 17 - HN LYS+ 66 8.98 +/- 0.91 0.030% * 0.1139% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.28 +/- 0.24 0.004% * 0.2122% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 17.13 +/- 0.80 0.001% * 0.1941% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 15.47 +/- 0.29 0.001% * 0.0970% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 19.05 +/- 0.99 0.000% * 0.2160% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 19.28 +/- 0.51 0.000% * 0.0668% (0.31 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.278, support = 4.37, residual support = 96.7: QG LYS+ 66 - HN LYS+ 66 2.89 +/- 0.60 94.029% * 21.7458% (0.15 4.68 114.74) = 82.683% kept HG LEU 67 - HN LYS+ 66 6.07 +/- 0.95 5.695% * 75.1769% (0.87 2.88 10.47) = 17.311% kept QB ALA 120 - HN LYS+ 66 10.47 +/- 0.63 0.074% * 0.5811% (0.97 0.02 0.02) = 0.002% HB3 LEU 40 - HN LYS+ 66 11.39 +/- 0.80 0.054% * 0.4822% (0.80 0.02 0.02) = 0.001% HG LEU 115 - HN LYS+ 66 12.20 +/- 1.04 0.037% * 0.5811% (0.97 0.02 0.02) = 0.001% HG LEU 40 - HN LYS+ 66 11.68 +/- 0.73 0.042% * 0.4602% (0.76 0.02 0.02) = 0.001% HB3 LEU 115 - HN LYS+ 66 11.93 +/- 0.92 0.032% * 0.4602% (0.76 0.02 0.02) = 0.001% HG LEU 73 - HN LYS+ 66 13.12 +/- 0.31 0.019% * 0.1674% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 13.15 +/- 0.58 0.019% * 0.1192% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 22.20 +/- 1.64 0.001% * 0.2260% (0.38 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 2 structures by 0.11 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.67, residual support = 7.57: QB ALA 64 - HN LYS+ 66 4.34 +/- 0.18 100.000% *100.0000% (0.95 3.67 7.57) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.10 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.08, residual support = 163.4: O HA LYS+ 65 - HN LYS+ 65 2.79 +/- 0.03 98.959% * 97.8047% (0.64 6.08 163.36) = 99.996% kept HA2 GLY 16 - HN LYS+ 65 6.63 +/- 0.84 1.013% * 0.3361% (0.67 0.02 0.02) = 0.004% HA ALA 120 - HN LYS+ 65 12.29 +/- 0.65 0.014% * 0.3294% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 14.57 +/- 0.66 0.005% * 0.1972% (0.39 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 17.02 +/- 0.25 0.002% * 0.2253% (0.45 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 14.98 +/- 0.46 0.004% * 0.0868% (0.17 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 20.58 +/- 0.53 0.001% * 0.2661% (0.53 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 20.36 +/- 1.06 0.001% * 0.1695% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 19.75 +/- 1.16 0.001% * 0.1188% (0.24 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 24.58 +/- 0.35 0.000% * 0.3361% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 20.72 +/- 0.58 0.001% * 0.0689% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 26.05 +/- 0.34 0.000% * 0.0610% (0.12 0.02 0.02) = 0.000% Distance limit 3.32 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 = 4.74, residual support = 28.1: O HA ALA 64 - HN LYS+ 65 3.60 +/- 0.03 94.180% * 99.5858% (0.65 4.74 28.10) = 99.994% kept QE LYS+ 66 - HN LYS+ 65 6.62 +/- 0.73 3.111% * 0.0990% (0.15 0.02 27.88) = 0.003% HB2 PHE 72 - HN LYS+ 65 6.56 +/- 0.29 2.707% * 0.0990% (0.15 0.02 0.02) = 0.003% HB3 ASN 35 - HN LYS+ 65 21.22 +/- 0.69 0.002% * 0.2163% (0.34 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.523, support = 6.72, residual support = 161.7: O QB LYS+ 65 - HN LYS+ 65 2.18 +/- 0.15 98.594% * 54.9443% (0.53 6.79 163.36) = 99.009% kept QB LYS+ 66 - HN LYS+ 65 4.58 +/- 0.18 1.232% * 43.9959% (0.65 4.39 27.88) = 0.990% HB3 GLN 17 - HN LYS+ 65 6.90 +/- 0.96 0.161% * 0.0471% (0.15 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 11.87 +/- 0.22 0.004% * 0.1537% (0.50 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 11.11 +/- 0.69 0.007% * 0.0795% (0.26 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 15.87 +/- 0.97 0.001% * 0.2098% (0.68 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 15.39 +/- 0.44 0.001% * 0.1695% (0.55 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 19.76 +/- 0.90 0.000% * 0.1837% (0.60 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 19.46 +/- 0.53 0.000% * 0.1370% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 18.67 +/- 0.94 0.000% * 0.0795% (0.26 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 888 (1.48, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.137, support = 5.4, residual support = 163.3: HG2 LYS+ 65 - HN LYS+ 65 2.98 +/- 0.63 98.651% * 91.2500% (0.14 5.41 163.36) = 99.986% kept HG LEU 67 - HN LYS+ 65 7.63 +/- 0.77 1.056% * 0.8976% (0.36 0.02 0.02) = 0.011% HB3 LEU 40 - HN LYS+ 65 12.21 +/- 1.01 0.042% * 1.7024% (0.69 0.02 0.02) = 0.001% QB ALA 120 - HN LYS+ 65 12.01 +/- 0.54 0.038% * 1.6140% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 74 - HN LYS+ 65 10.96 +/- 0.56 0.072% * 0.8305% (0.34 0.02 0.02) = 0.001% HG LEU 115 - HN LYS+ 65 12.22 +/- 0.99 0.035% * 1.6140% (0.65 0.02 0.02) = 0.001% HB3 LEU 115 - HN LYS+ 65 11.87 +/- 0.95 0.047% * 0.7014% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 12.41 +/- 0.78 0.034% * 0.7014% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 14.43 +/- 0.55 0.012% * 0.4254% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 14.47 +/- 1.59 0.013% * 0.2633% (0.11 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.05 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.219, support = 4.84, residual support = 140.2: HG3 LYS+ 65 - HN LYS+ 65 3.59 +/- 0.40 86.917% * 43.5929% (0.17 5.29 163.36) = 85.690% kept HB2 LEU 63 - HN LYS+ 65 5.12 +/- 0.33 12.437% * 50.8574% (0.50 2.12 1.43) = 14.305% kept HB3 ASP- 44 - HN LYS+ 65 11.07 +/- 0.50 0.114% * 0.5518% (0.58 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 65 9.44 +/- 0.34 0.322% * 0.1647% (0.17 0.02 0.02) = 0.001% QB ALA 124 - HN LYS+ 65 12.40 +/- 1.14 0.069% * 0.6249% (0.65 0.02 0.02) = 0.001% HB3 PRO 93 - HN LYS+ 65 14.27 +/- 0.65 0.025% * 0.6548% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 12.58 +/- 0.46 0.053% * 0.2039% (0.21 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 16.15 +/- 0.78 0.013% * 0.6548% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 17.01 +/- 0.61 0.009% * 0.2716% (0.28 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 19.56 +/- 0.47 0.004% * 0.6591% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 17.63 +/- 0.58 0.007% * 0.3476% (0.36 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 18.78 +/- 0.71 0.005% * 0.2962% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 16.66 +/- 1.03 0.010% * 0.1307% (0.14 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 20.62 +/- 0.51 0.003% * 0.4007% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 17.46 +/- 0.97 0.008% * 0.1157% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 20.01 +/- 0.48 0.003% * 0.2479% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 23.50 +/- 1.26 0.001% * 0.2253% (0.24 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.02 A, kept. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.85, residual support = 28.1: QB ALA 64 - HN LYS+ 65 2.58 +/- 0.20 100.000% *100.0000% (0.65 4.85 28.10) = 100.000% kept Distance limit 3.28 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 = 5.84: HA ALA 61 - HN ALA 64 3.67 +/- 0.10 98.577% * 95.1123% (0.95 0.75 5.84) = 99.969% kept HD2 PRO 68 - HN ALA 64 8.13 +/- 0.83 1.070% * 2.1470% (0.80 0.02 0.02) = 0.024% HD3 PRO 58 - HN ALA 64 9.52 +/- 0.18 0.326% * 1.7345% (0.65 0.02 0.02) = 0.006% HA VAL 75 - HN ALA 64 14.42 +/- 0.30 0.027% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.85, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 4.23, residual support = 19.9: O HA ALA 64 - HN ALA 64 2.84 +/- 0.03 96.746% * 99.5358% (0.95 4.23 19.87) = 99.996% kept HB2 PHE 72 - HN ALA 64 5.19 +/- 0.42 2.951% * 0.1109% (0.22 0.02 40.69) = 0.003% QE LYS+ 66 - HN ALA 64 7.53 +/- 0.52 0.302% * 0.1109% (0.22 0.02 7.57) = 0.000% HB3 ASN 35 - HN ALA 64 19.98 +/- 0.70 0.001% * 0.2424% (0.49 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.874, support = 4.66, residual support = 26.4: QB LYS+ 65 - HN ALA 64 4.33 +/- 0.16 66.420% * 82.3830% (0.92 4.85 28.10) = 91.534% kept QB LYS+ 66 - HN ALA 64 4.96 +/- 0.32 31.157% * 16.2201% (0.34 2.58 7.57) = 8.454% kept HB3 GLN 17 - HN ALA 64 7.97 +/- 0.67 1.902% * 0.3075% (0.84 0.02 2.45) = 0.010% HB2 LEU 71 - HN ALA 64 10.48 +/- 0.22 0.331% * 0.3483% (0.95 0.02 0.02) = 0.002% HG2 PRO 93 - HN ALA 64 13.96 +/- 0.89 0.063% * 0.2233% (0.61 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 64 13.44 +/- 0.46 0.076% * 0.0729% (0.20 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 18.01 +/- 0.84 0.013% * 0.3075% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 15.36 +/- 0.75 0.035% * 0.0729% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 22.99 +/- 0.89 0.003% * 0.0645% (0.18 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 895 (1.35, 6.46, 118.53 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.36, residual support = 55.0: HB2 LEU 63 - HN ALA 64 2.89 +/- 0.26 97.450% * 96.8635% (0.73 7.36 55.05) = 99.997% kept HG3 LYS+ 65 - HN ALA 64 5.87 +/- 0.56 1.947% * 0.0904% (0.25 0.02 28.10) = 0.002% HB3 ASP- 44 - HN ALA 64 8.90 +/- 0.51 0.136% * 0.3029% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 64 7.45 +/- 0.39 0.355% * 0.0904% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 12.62 +/- 1.06 0.022% * 0.3430% (0.95 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 64 12.24 +/- 0.61 0.021% * 0.3594% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 11.10 +/- 0.45 0.033% * 0.1119% (0.31 0.02 0.15) = 0.000% HG LEU 98 - HN ALA 64 13.93 +/- 0.75 0.009% * 0.3594% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 15.27 +/- 0.67 0.006% * 0.1908% (0.53 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 17.73 +/- 0.55 0.002% * 0.3618% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 15.87 +/- 0.52 0.004% * 0.1491% (0.41 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 17.16 +/- 0.69 0.003% * 0.1626% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 18.68 +/- 0.60 0.001% * 0.2199% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 15.96 +/- 0.97 0.004% * 0.0718% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 18.12 +/- 0.54 0.002% * 0.1361% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 16.06 +/- 0.96 0.004% * 0.0635% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 21.52 +/- 1.20 0.001% * 0.1237% (0.34 0.02 0.02) = 0.000% Distance limit 3.61 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 = 55.0: HG LEU 63 - HN ALA 64 4.68 +/- 0.56 86.471% * 98.5954% (0.53 6.81 55.05) = 99.982% kept QD1 ILE 119 - HN ALA 64 6.54 +/- 0.64 13.077% * 0.1090% (0.20 0.02 0.02) = 0.017% HG3 LYS+ 112 - HN ALA 64 14.75 +/- 0.83 0.103% * 0.5082% (0.92 0.02 0.02) = 0.001% QG2 VAL 108 - HN ALA 64 13.74 +/- 0.46 0.152% * 0.3339% (0.61 0.02 0.02) = 0.001% HB2 LEU 104 - HN ALA 64 13.53 +/- 0.70 0.170% * 0.2468% (0.45 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 18.45 +/- 0.40 0.027% * 0.2066% (0.38 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 1 structures by 0.37 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.77, residual support = 55.0: HB3 LEU 63 - HN ALA 64 3.34 +/- 0.40 93.916% * 99.3364% (0.97 6.77 55.05) = 99.991% kept QG1 VAL 18 - HN ALA 64 6.16 +/- 0.56 3.464% * 0.1599% (0.53 0.02 8.59) = 0.006% QG1 VAL 70 - HN ALA 64 6.99 +/- 0.43 1.360% * 0.1250% (0.41 0.02 0.02) = 0.002% QD1 LEU 123 - HN ALA 64 8.03 +/- 0.75 0.974% * 0.0677% (0.22 0.02 0.02) = 0.001% QD1 LEU 71 - HN ALA 64 9.36 +/- 1.03 0.272% * 0.0677% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 15.02 +/- 0.30 0.014% * 0.2434% (0.80 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.83, support = 6.18, residual support = 55.0: QD2 LEU 63 - HN ALA 64 4.48 +/- 0.64 48.866% * 60.5584% (1.00 5.87 55.05) = 60.764% kept QD1 LEU 63 - HN ALA 64 4.53 +/- 0.22 49.077% * 38.9324% (0.57 6.66 55.05) = 39.233% kept QD2 LEU 115 - HN ALA 64 8.40 +/- 0.81 1.281% * 0.0515% (0.25 0.02 0.02) = 0.001% QD1 LEU 73 - HN ALA 64 10.48 +/- 0.26 0.337% * 0.1169% (0.57 0.02 0.15) = 0.001% QG2 VAL 41 - HN ALA 64 11.18 +/- 0.39 0.233% * 0.1252% (0.61 0.02 0.02) = 0.001% QD2 LEU 98 - HN ALA 64 12.17 +/- 0.76 0.146% * 0.0849% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 15.99 +/- 1.50 0.030% * 0.0849% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 15.82 +/- 0.76 0.030% * 0.0460% (0.22 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.08 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.23, residual support = 19.9: O QB ALA 64 - HN ALA 64 2.10 +/- 0.07 100.000% *100.0000% (0.95 4.23 19.87) = 100.000% kept Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 900 (4.22, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: O HA ASP- 62 - HN LEU 63 3.61 +/- 0.03 99.921% * 99.3637% (0.97 5.25 42.54) = 100.000% kept HA SER 117 - HN LEU 63 12.09 +/- 0.56 0.075% * 0.1612% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 20.75 +/- 0.67 0.003% * 0.3139% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 25.55 +/- 0.63 0.001% * 0.1612% (0.41 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 901 (3.93, 7.59, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 1.5, residual support = 11.2: HA PHE 60 - HN LEU 63 3.30 +/- 0.24 99.688% * 92.4872% (0.69 1.50 11.17) = 99.997% kept QB SER 117 - HN LEU 63 11.65 +/- 0.50 0.062% * 1.7794% (0.99 0.02 0.02) = 0.001% HA ALA 120 - HN LEU 63 9.98 +/- 0.58 0.171% * 0.6124% (0.34 0.02 0.02) = 0.001% HA LYS+ 121 - HN LEU 63 12.04 +/- 0.63 0.055% * 1.3720% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN LEU 63 14.14 +/- 0.27 0.017% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 18.07 +/- 0.70 0.004% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 19.35 +/- 0.45 0.003% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 902 (3.51, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 7.54, residual support = 243.3: O HA LEU 63 - HN LEU 63 2.76 +/- 0.03 99.999% * 99.6052% (0.76 7.54 243.32) = 100.000% kept HA2 GLY 101 - HN LEU 63 21.46 +/- 0.45 0.000% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 20.62 +/- 0.53 0.001% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 903 (2.65, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 42.5: HB2 ASP- 62 - HN LEU 63 3.10 +/- 0.49 99.973% * 99.7496% (0.98 5.25 42.54) = 100.000% kept QB ASP- 113 - HN LEU 63 13.79 +/- 0.45 0.019% * 0.0767% (0.20 0.02 0.02) = 0.000% HB2 PRO 52 - HN LEU 63 16.23 +/- 0.98 0.008% * 0.1737% (0.45 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 904 (2.45, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.25, residual support = 42.5: HB3 ASP- 62 - HN LEU 63 3.05 +/- 0.50 99.984% * 98.9538% (0.95 5.25 42.54) = 100.000% kept HG3 MET 96 - HN LEU 63 14.53 +/- 0.36 0.013% * 0.3677% (0.92 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 22.13 +/- 2.02 0.001% * 0.2892% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 22.34 +/- 0.69 0.001% * 0.2255% (0.57 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 23.27 +/- 1.39 0.001% * 0.1638% (0.41 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.04 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 8.02, residual support = 243.3: O HB2 LEU 63 - HN LEU 63 2.13 +/- 0.06 99.826% * 97.1138% (0.73 8.02 243.32) = 100.000% kept HG3 LYS+ 65 - HN LEU 63 6.81 +/- 0.75 0.126% * 0.0832% (0.25 0.02 1.43) = 0.000% HB3 ASP- 44 - HN LEU 63 9.49 +/- 0.63 0.014% * 0.2787% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 11.30 +/- 0.42 0.005% * 0.3307% (0.99 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 63 9.02 +/- 0.34 0.018% * 0.0832% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 12.14 +/- 0.85 0.003% * 0.3156% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 14.76 +/- 0.76 0.001% * 0.3307% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 13.32 +/- 0.55 0.002% * 0.1372% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 13.18 +/- 0.48 0.002% * 0.1030% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 14.73 +/- 0.47 0.001% * 0.1755% (0.53 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 18.11 +/- 0.59 0.000% * 0.3329% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 16.03 +/- 0.47 0.001% * 0.1252% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 19.79 +/- 0.63 0.000% * 0.2024% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 19.14 +/- 0.78 0.000% * 0.1496% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 17.05 +/- 0.72 0.000% * 0.0584% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 18.44 +/- 1.08 0.000% * 0.0660% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 21.95 +/- 1.17 0.000% * 0.1138% (0.34 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.07, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 7.58, residual support = 243.3: HG LEU 63 - HN LEU 63 3.08 +/- 0.45 99.473% * 99.5052% (1.00 7.58 243.32) = 100.000% kept QG1 VAL 107 - HN LEU 63 8.04 +/- 0.32 0.487% * 0.0461% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LEU 63 12.23 +/- 0.79 0.038% * 0.1910% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 19.84 +/- 0.38 0.002% * 0.2578% (0.98 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 3 structures by 0.16 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.61, residual support = 243.3: O HB3 LEU 63 - HN LEU 63 3.43 +/- 0.05 96.353% * 99.4090% (0.97 7.61 243.32) = 99.997% kept QG1 VAL 18 - HN LEU 63 7.55 +/- 0.48 0.909% * 0.1424% (0.53 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 63 6.79 +/- 0.62 1.909% * 0.0603% (0.22 0.02 0.02) = 0.001% QG1 VAL 70 - HN LEU 63 8.01 +/- 0.58 0.721% * 0.1113% (0.41 0.02 0.02) = 0.001% QD1 LEU 71 - HN LEU 63 11.35 +/- 1.04 0.088% * 0.0603% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 63 14.04 +/- 0.20 0.020% * 0.2168% (0.80 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 908 (0.58, 7.59, 120.97 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 6.99, residual support = 243.3: QD1 LEU 63 - HN LEU 63 3.60 +/- 0.26 53.313% * 47.8183% (0.90 6.49 243.32) = 52.698% kept QD2 LEU 63 - HN LEU 63 3.63 +/- 0.69 44.250% * 51.7080% (0.84 7.54 243.32) = 47.297% kept QD2 LEU 115 - HN LEU 63 6.12 +/- 0.78 2.320% * 0.0930% (0.57 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 63 12.20 +/- 0.36 0.030% * 0.1473% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 12.15 +/- 0.38 0.031% * 0.0507% (0.31 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 12.59 +/- 0.29 0.025% * 0.0457% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 13.06 +/- 0.70 0.021% * 0.0253% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 17.03 +/- 0.76 0.004% * 0.0864% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 17.14 +/- 1.49 0.005% * 0.0253% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 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 2.67 +/- 0.39 99.990% * 99.6575% (0.84 3.84 41.02) = 100.000% kept HB2 PRO 52 - HN ASP- 62 15.42 +/- 0.90 0.004% * 0.2376% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 14.02 +/- 0.40 0.007% * 0.1049% (0.17 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.04 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 2.38 +/- 0.29 99.998% * 98.5735% (0.82 3.84 41.02) = 100.000% kept HG3 MET 96 - HN ASP- 62 16.35 +/- 0.49 0.001% * 0.5014% (0.80 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 23.80 +/- 1.93 0.000% * 0.3944% (0.63 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 23.56 +/- 0.66 0.000% * 0.3075% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 24.25 +/- 1.38 0.000% * 0.2233% (0.35 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.375, support = 0.0196, residual support = 0.0196: QB LYS+ 66 - HN ASP- 62 6.12 +/- 0.47 89.369% * 5.0993% (0.32 0.02 0.02) = 83.063% kept HG LEU 123 - HN ASP- 62 10.72 +/- 0.61 3.435% * 12.8527% (0.82 0.02 0.02) = 8.046% kept HG3 PRO 68 - HN ASP- 62 12.28 +/- 0.98 2.044% * 8.7895% (0.56 0.02 0.02) = 3.274% kept HG2 ARG+ 54 - HN ASP- 62 13.01 +/- 0.80 1.134% * 7.6923% (0.49 0.02 0.02) = 1.589% kept HB3 PRO 52 - HN ASP- 62 14.72 +/- 0.83 0.506% * 12.8527% (0.82 0.02 0.02) = 1.184% kept HB3 ASP- 105 - HN ASP- 62 13.58 +/- 0.57 0.801% * 7.1484% (0.45 0.02 0.02) = 1.044% kept HG2 PRO 93 - HN ASP- 62 12.42 +/- 0.84 1.552% * 2.3795% (0.15 0.02 0.02) = 0.673% QB LYS+ 106 - HN ASP- 62 14.40 +/- 0.33 0.562% * 3.3879% (0.21 0.02 0.02) = 0.347% HB VAL 41 - HN ASP- 62 16.85 +/- 0.35 0.217% * 7.6923% (0.49 0.02 0.02) = 0.304% QB LYS+ 33 - HN ASP- 62 17.85 +/- 0.50 0.160% * 5.5858% (0.35 0.02 0.02) = 0.163% HG12 ILE 103 - HN ASP- 62 19.59 +/- 0.48 0.089% * 9.8662% (0.63 0.02 0.02) = 0.161% HB ILE 103 - HN ASP- 62 20.46 +/- 0.49 0.069% * 8.2409% (0.52 0.02 0.02) = 0.103% HB3 GLN 90 - HN ASP- 62 23.30 +/- 0.48 0.031% * 4.6346% (0.29 0.02 0.02) = 0.026% QB LYS+ 81 - HN ASP- 62 23.38 +/- 0.77 0.031% * 3.7777% (0.24 0.02 0.02) = 0.022% Distance limit 4.16 A violated in 20 structures by 1.87 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 = 8.29: QB ALA 61 - HN ASP- 62 2.70 +/- 0.10 98.484% * 94.7960% (0.80 2.79 8.29) = 99.993% kept QG LYS+ 66 - HN ASP- 62 5.89 +/- 0.95 1.402% * 0.4468% (0.52 0.02 0.02) = 0.007% HB3 LEU 67 - HN ASP- 62 9.78 +/- 0.70 0.052% * 0.5898% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.65 +/- 0.49 0.028% * 0.7366% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 12.22 +/- 0.34 0.012% * 0.3585% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 13.88 +/- 0.71 0.006% * 0.7301% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 14.43 +/- 1.45 0.006% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.66 +/- 0.29 0.006% * 0.3028% (0.35 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 20.25 +/- 1.20 0.001% * 0.7349% (0.86 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 16.57 +/- 0.39 0.002% * 0.1837% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.92 +/- 1.17 0.001% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.86 +/- 1.52 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.847, support = 1.59, residual support = 3.28: QB LYS+ 65 - HN LEU 63 4.77 +/- 0.34 46.734% * 54.9039% (0.76 1.93 1.43) = 54.566% kept QB LYS+ 66 - HN LEU 63 4.69 +/- 0.44 51.623% * 41.3753% (0.95 1.18 5.50) = 45.423% kept HG LEU 123 - HN LEU 63 9.42 +/- 0.68 0.792% * 0.2790% (0.38 0.02 0.02) = 0.005% HG2 PRO 93 - HN LEU 63 12.73 +/- 0.76 0.125% * 0.7367% (0.99 0.02 0.02) = 0.002% HB3 GLN 17 - HN LEU 63 10.22 +/- 0.83 0.486% * 0.1655% (0.22 0.02 0.02) = 0.002% HB2 LEU 71 - HN LEU 63 12.61 +/- 0.34 0.125% * 0.5398% (0.73 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 14.83 +/- 0.29 0.047% * 0.5952% (0.80 0.02 0.02) = 0.001% HB3 PRO 52 - HN LEU 63 15.45 +/- 1.00 0.039% * 0.2790% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 18.36 +/- 0.61 0.013% * 0.6448% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 63 17.53 +/- 0.44 0.017% * 0.4809% (0.65 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 914 (3.93, 7.72, 117.18 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 5.05, residual support = 41.5: O HA PHE 60 - HN ALA 61 3.63 +/- 0.01 99.830% * 97.6423% (0.69 5.05 41.52) = 99.999% kept QB SER 117 - HN ALA 61 13.55 +/- 0.31 0.037% * 0.5584% (0.99 0.02 0.02) = 0.000% HB THR 94 - HN ALA 61 13.31 +/- 0.44 0.042% * 0.3870% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 14.69 +/- 0.86 0.024% * 0.4706% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 13.53 +/- 0.36 0.038% * 0.1922% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 15.63 +/- 0.35 0.016% * 0.4306% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 16.26 +/- 0.40 0.013% * 0.3190% (0.57 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.943, support = 2.73, residual support = 17.7: O HA ALA 61 - HN ALA 61 2.79 +/- 0.03 97.845% * 67.0503% (0.95 2.73 17.83) = 98.958% kept HD3 PRO 58 - HN ALA 61 5.29 +/- 0.16 2.135% * 32.3400% (0.65 1.93 1.18) = 1.042% kept HD2 PRO 68 - HN ALA 61 12.69 +/- 0.87 0.012% * 0.4152% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 13.64 +/- 0.39 0.007% * 0.1946% (0.38 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.41, 7.72, 117.18 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.85, residual support = 41.5: HB2 PHE 60 - HN ALA 61 2.80 +/- 0.20 99.939% * 99.4628% (0.84 4.85 41.52) = 100.000% kept HB THR 46 - HN ALA 61 9.80 +/- 0.30 0.060% * 0.0971% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 19.08 +/- 0.49 0.001% * 0.4401% (0.90 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 917 (2.97, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.05, residual support = 41.5: HB3 PHE 60 - HN ALA 61 2.68 +/- 0.09 99.990% * 99.1998% (0.98 5.05 41.52) = 100.000% kept QE LYS+ 106 - HN ALA 61 15.26 +/- 0.73 0.003% * 0.3479% (0.87 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 61 14.08 +/- 0.49 0.005% * 0.1649% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 16.95 +/- 0.62 0.002% * 0.1505% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 22.94 +/- 0.86 0.000% * 0.1368% (0.34 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 3.98, residual support = 17.8: O QB ALA 61 - HN ALA 61 2.11 +/- 0.06 99.900% * 95.4424% (0.73 3.98 17.83) = 99.999% kept QG LYS+ 66 - HN ALA 61 8.09 +/- 0.89 0.039% * 0.6466% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 8.44 +/- 0.90 0.031% * 0.4001% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.45 +/- 0.51 0.013% * 0.3211% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 10.92 +/- 0.69 0.006% * 0.5722% (0.87 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 12.47 +/- 0.29 0.002% * 0.6539% (0.99 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 11.75 +/- 0.97 0.004% * 0.3211% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 12.74 +/- 0.72 0.002% * 0.2712% (0.41 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 14.52 +/- 0.84 0.001% * 0.4001% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 18.06 +/- 1.25 0.000% * 0.3471% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 23.91 +/- 1.36 0.000% * 0.6241% (0.95 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 920 (3.72, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 6.08, residual support = 37.7: HD3 PRO 58 - HN PHE 59 2.35 +/- 0.04 99.861% * 99.4976% (0.76 6.08 37.75) = 100.000% kept HA ALA 61 - HN PHE 59 7.05 +/- 0.11 0.136% * 0.1139% (0.26 0.02 1.06) = 0.000% HA VAL 75 - HN PHE 59 16.20 +/- 0.32 0.001% * 0.3224% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 14.85 +/- 1.10 0.002% * 0.0661% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 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 = 56.8: O HB2 PHE 59 - HN PHE 59 2.40 +/- 0.12 99.704% * 98.1861% (0.76 4.37 56.85) = 99.999% kept QB PHE 55 - HN PHE 59 6.61 +/- 0.34 0.248% * 0.4286% (0.73 0.02 0.02) = 0.001% HB3 CYS 53 - HN PHE 59 10.21 +/- 0.77 0.020% * 0.3112% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 10.62 +/- 1.29 0.017% * 0.2748% (0.47 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.63 +/- 0.59 0.008% * 0.3930% (0.67 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 13.88 +/- 0.89 0.003% * 0.4063% (0.69 0.02 0.02) = 0.000% Distance limit 3.08 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 = 56.8: O HB3 PHE 59 - HN PHE 59 2.32 +/- 0.12 99.974% * 99.8371% (0.67 4.98 56.85) = 100.000% kept HB2 PHE 95 - HN PHE 59 9.29 +/- 0.21 0.026% * 0.0714% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 18.62 +/- 0.80 0.000% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 923 (2.38, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 6.28, residual support = 37.7: O HB2 PRO 58 - HN PHE 59 2.99 +/- 0.08 99.788% * 95.4479% (0.19 6.28 37.75) = 99.998% kept HB2 GLN 116 - HN PHE 59 8.64 +/- 0.73 0.202% * 1.0186% (0.64 0.02 0.02) = 0.002% HB3 PHE 97 - HN PHE 59 14.54 +/- 0.33 0.008% * 0.8377% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 59 19.60 +/- 1.05 0.001% * 0.9765% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 25.11 +/- 0.44 0.000% * 1.1257% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 23.94 +/- 0.70 0.000% * 0.5936% (0.38 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.08, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 6.28, residual support = 37.7: HG2 PRO 58 - HN PHE 59 2.60 +/- 0.30 99.860% * 98.7237% (0.76 6.28 37.75) = 100.000% kept HB2 PRO 93 - HN PHE 59 9.43 +/- 0.32 0.059% * 0.1319% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 12.91 +/- 0.76 0.012% * 0.3145% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 9.61 +/- 0.89 0.060% * 0.0562% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 13.67 +/- 0.45 0.006% * 0.0434% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 16.83 +/- 0.69 0.003% * 0.0892% (0.21 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 20.26 +/- 1.44 0.001% * 0.3202% (0.77 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 26.97 +/- 3.16 0.000% * 0.3209% (0.77 0.02 0.02) = 0.000% Distance limit 3.93 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 = 6.28, residual support = 37.7: O HB3 PRO 58 - HN PHE 59 4.04 +/- 0.05 90.255% * 98.8002% (0.69 6.28 37.75) = 99.990% kept HB ILE 56 - HN PHE 59 5.88 +/- 0.11 9.600% * 0.0875% (0.19 0.02 18.92) = 0.009% HB2 MET 92 - HN PHE 59 13.48 +/- 1.47 0.081% * 0.2549% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 14.26 +/- 0.39 0.048% * 0.0875% (0.19 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 20.06 +/- 1.84 0.007% * 0.1847% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 19.96 +/- 0.34 0.006% * 0.1987% (0.44 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 27.30 +/- 2.96 0.001% * 0.2549% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 25.09 +/- 0.43 0.002% * 0.1317% (0.29 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.37 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 3.86, residual support = 18.9: QG1 ILE 56 - HN PHE 59 4.21 +/- 0.34 99.437% * 97.5015% (0.67 3.86 18.92) = 99.999% kept HB3 MET 92 - HN PHE 59 12.95 +/- 1.17 0.150% * 0.2610% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN PHE 59 12.34 +/- 0.64 0.170% * 0.1986% (0.26 0.02 0.02) = 0.000% QD LYS+ 106 - HN PHE 59 14.78 +/- 0.64 0.059% * 0.4662% (0.62 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 15.34 +/- 0.23 0.046% * 0.3531% (0.47 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 18.08 +/- 0.58 0.018% * 0.4863% (0.64 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 13.64 +/- 0.41 0.095% * 0.0898% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 19.91 +/- 0.96 0.010% * 0.4449% (0.59 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 18.36 +/- 0.53 0.016% * 0.1986% (0.26 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.13 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.34, support = 0.0198, residual support = 1.94: HA ALA 61 - HN ALA 57 8.24 +/- 0.44 98.599% * 14.7090% (0.34 0.02 1.99) = 97.476% kept HD2 PRO 68 - HN ALA 57 17.93 +/- 1.04 0.994% * 22.6869% (0.53 0.02 0.02) = 1.516% kept HA VAL 24 - HN ALA 57 21.61 +/- 0.66 0.313% * 41.6148% (0.97 0.02 0.02) = 0.876% HA LYS+ 38 - HN ALA 57 26.38 +/- 0.77 0.093% * 20.9893% (0.49 0.02 0.02) = 0.132% Distance limit 3.41 A violated in 20 structures by 4.83 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.373, support = 0.02, residual support = 0.02: HD2 ARG+ 54 - HN ALA 57 7.03 +/- 1.84 49.468% * 36.5352% (0.41 0.02 0.02) = 56.199% kept HB3 CYS 53 - HN ALA 57 7.04 +/- 0.84 40.892% * 30.3140% (0.34 0.02 0.02) = 38.545% kept HD3 PRO 93 - HN ALA 57 9.09 +/- 0.70 9.394% * 17.5871% (0.20 0.02 0.02) = 5.137% kept HD3 PRO 68 - HN ALA 57 16.98 +/- 0.88 0.246% * 15.5637% (0.18 0.02 0.02) = 0.119% Distance limit 4.33 A violated in 19 structures by 1.56 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.574, support = 4.51, residual support = 25.3: HB3 PRO 58 - HN ALA 57 5.18 +/- 0.17 24.021% * 75.0895% (0.90 4.23 25.30) = 50.198% kept HB ILE 56 - HN ALA 57 4.25 +/- 0.15 75.649% * 23.6549% (0.25 4.79 25.22) = 49.800% kept HB2 MET 92 - HN ALA 57 11.56 +/- 1.67 0.268% * 0.2877% (0.73 0.02 0.02) = 0.002% HB3 MET 96 - HN ALA 57 14.77 +/- 0.94 0.045% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 20.14 +/- 0.63 0.007% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 20.71 +/- 1.94 0.007% * 0.2084% (0.53 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 27.79 +/- 3.27 0.001% * 0.2877% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 27.43 +/- 0.77 0.001% * 0.1487% (0.38 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.04 A, kept. Peak 930 (1.64, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.58, residual support = 23.2: O QB ALA 57 - HN ALA 57 2.25 +/- 0.36 99.943% * 97.7426% (0.92 4.58 23.21) = 100.000% kept HD2 LYS+ 74 - HN ALA 57 9.70 +/- 0.60 0.035% * 0.4581% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 57 11.63 +/- 1.18 0.014% * 0.2250% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 13.78 +/- 0.58 0.004% * 0.4145% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 15.32 +/- 0.67 0.003% * 0.2432% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 18.06 +/- 0.92 0.001% * 0.2990% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 19.39 +/- 1.01 0.001% * 0.1900% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 21.73 +/- 1.19 0.000% * 0.2990% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 26.66 +/- 0.70 0.000% * 0.1285% (0.28 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.04 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.79, residual support = 25.2: QG2 ILE 56 - HN ALA 57 3.40 +/- 0.37 99.790% * 97.2043% (0.87 4.79 25.22) = 99.999% kept HG2 LYS+ 74 - HN ALA 57 10.44 +/- 0.68 0.143% * 0.2099% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 57 12.68 +/- 0.47 0.042% * 0.4518% (0.97 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 17.75 +/- 0.77 0.005% * 0.4518% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 17.16 +/- 0.47 0.007% * 0.3216% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 18.10 +/- 0.58 0.005% * 0.3216% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 19.10 +/- 0.54 0.004% * 0.1597% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 19.72 +/- 0.95 0.003% * 0.1925% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 23.39 +/- 1.08 0.001% * 0.2279% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 29.08 +/- 0.81 0.000% * 0.4589% (0.98 0.02 0.02) = 0.000% Distance limit 3.53 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 = 59.8: O HB2 ASN 69 - HD21 ASN 69 2.56 +/- 0.42 99.764% * 98.2919% (0.36 3.63 59.80) = 99.998% kept QE LYS+ 66 - HD21 ASN 69 9.96 +/- 2.00 0.233% * 0.6988% (0.47 0.02 0.02) = 0.002% HB3 ASN 35 - HD21 ASN 69 15.96 +/- 1.68 0.003% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 25.13 +/- 0.92 0.000% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.85 +/- 0.89 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 4.15, residual support = 26.3: QG1 VAL 70 - HD21 ASN 69 3.47 +/- 0.99 98.341% * 97.4979% (0.32 4.15 26.28) = 99.993% kept QD1 LEU 123 - HD21 ASN 69 9.18 +/- 1.44 0.980% * 0.2830% (0.19 0.02 0.02) = 0.003% HB3 LEU 63 - HD21 ASN 69 10.14 +/- 0.90 0.279% * 0.8296% (0.56 0.02 0.02) = 0.002% QD1 LEU 71 - HD21 ASN 69 9.53 +/- 1.10 0.328% * 0.2830% (0.19 0.02 0.02) = 0.001% QG1 VAL 18 - HD21 ASN 69 12.91 +/- 1.13 0.069% * 0.5699% (0.39 0.02 0.02) = 0.000% QG1 VAL 108 - HD21 ASN 69 20.40 +/- 1.17 0.004% * 0.5367% (0.36 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.06 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.368, support = 0.0198, residual support = 0.0198: HA LEU 123 - HD21 ASN 69 9.76 +/- 1.68 33.447% * 14.3693% (0.39 0.02 0.02) = 52.709% kept HA LYS+ 99 - HD21 ASN 69 10.98 +/- 1.84 10.591% * 19.7883% (0.53 0.02 0.02) = 22.985% kept HA LEU 40 - HD21 ASN 69 8.61 +/- 1.95 50.304% * 2.8311% (0.08 0.02 0.02) = 15.619% kept HA ASN 35 - HD21 ASN 69 13.66 +/- 1.81 2.870% * 17.4728% (0.47 0.02 0.02) = 5.500% kept HA PHE 59 - HD21 ASN 69 15.12 +/- 0.88 2.234% * 8.6000% (0.23 0.02 0.02) = 2.107% kept HA ILE 56 - HD21 ASN 69 19.91 +/- 0.84 0.386% * 16.7505% (0.45 0.02 0.02) = 0.709% HA ASP- 113 - HD21 ASN 69 22.80 +/- 1.29 0.168% * 20.1881% (0.54 0.02 0.02) = 0.372% Distance limit 4.66 A violated in 20 structures by 2.82 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 = 14.9: QB PHE 55 - HN ILE 56 3.06 +/- 0.32 92.515% * 97.6853% (0.97 4.27 14.90) = 99.964% kept HB3 CYS 53 - HN ILE 56 5.34 +/- 0.31 3.684% * 0.4573% (0.97 0.02 0.02) = 0.019% HB2 PHE 59 - HN ILE 56 6.14 +/- 0.54 1.969% * 0.3621% (0.76 0.02 18.92) = 0.008% HD2 ARG+ 54 - HN ILE 56 6.77 +/- 0.32 1.003% * 0.4374% (0.92 0.02 0.02) = 0.005% HD3 PRO 93 - HN ILE 56 6.93 +/- 0.66 0.816% * 0.4728% (1.00 0.02 0.02) = 0.004% HD3 PRO 68 - HN ILE 56 19.14 +/- 1.12 0.002% * 0.4697% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 16.53 +/- 0.50 0.004% * 0.0205% (0.04 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 17.92 +/- 1.08 0.003% * 0.0198% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 18.22 +/- 0.56 0.002% * 0.0157% (0.03 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 20.30 +/- 0.70 0.001% * 0.0198% (0.04 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 21.44 +/- 0.82 0.001% * 0.0204% (0.04 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 24.54 +/- 1.35 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.04 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 5.95, residual support = 116.4: O HB ILE 56 - HN ILE 56 2.34 +/- 0.11 99.068% * 97.6168% (0.87 5.95 116.36) = 99.999% kept HG2 ARG+ 54 - HN ILE 56 5.84 +/- 0.59 0.715% * 0.0662% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HN ILE 56 7.40 +/- 0.29 0.103% * 0.3027% (0.80 0.02 0.02) = 0.000% HB2 MET 92 - HN ILE 56 9.35 +/- 1.84 0.045% * 0.3577% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 13.30 +/- 0.41 0.003% * 0.1695% (0.45 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 10.09 +/- 0.38 0.016% * 0.0164% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 10.42 +/- 0.71 0.015% * 0.0074% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 16.73 +/- 0.69 0.001% * 0.1290% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 56 16.10 +/- 0.45 0.001% * 0.0748% (0.20 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 21.17 +/- 0.46 0.000% * 0.3772% (1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 11.50 +/- 0.24 0.007% * 0.0067% (0.02 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 19.80 +/- 0.93 0.000% * 0.1554% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 10.60 +/- 0.61 0.013% * 0.0025% (0.01 0.02 1.48) = 0.000% HB2 MET 92 - HZ2 TRP 87 15.67 +/- 1.87 0.002% * 0.0155% (0.04 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 12.94 +/- 0.32 0.004% * 0.0046% (0.01 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 22.70 +/- 0.47 0.000% * 0.1051% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 28.62 +/- 0.56 0.000% * 0.3649% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 17.23 +/- 0.73 0.001% * 0.0158% (0.04 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 21.32 +/- 0.62 0.000% * 0.0583% (0.15 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 14.53 +/- 0.56 0.002% * 0.0056% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 21.33 +/- 1.63 0.000% * 0.0512% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 18.42 +/- 0.56 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 14.77 +/- 0.55 0.002% * 0.0032% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 29.95 +/- 3.41 0.000% * 0.0583% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 23.66 +/- 0.53 0.000% * 0.0131% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 22.51 +/- 1.31 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 22.36 +/- 1.26 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 28.55 +/- 3.40 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 116.4: QG1 ILE 56 - HN ILE 56 4.10 +/- 0.03 95.283% * 98.0276% (0.87 5.17 116.36) = 99.996% kept HB3 MET 92 - HN ILE 56 8.82 +/- 1.45 1.557% * 0.1958% (0.45 0.02 0.02) = 0.003% HD2 LYS+ 111 - HN ILE 56 10.71 +/- 0.89 0.385% * 0.1490% (0.34 0.02 2.30) = 0.001% QD LYS+ 106 - HN ILE 56 15.23 +/- 0.66 0.038% * 0.3498% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HZ2 TRP 87 9.07 +/- 0.56 0.877% * 0.0115% (0.03 0.02 0.02) = 0.000% QD LYS+ 106 - HZ2 TRP 87 10.15 +/- 1.76 0.654% * 0.0152% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 16.15 +/- 0.52 0.026% * 0.2649% (0.61 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 8.89 +/- 0.38 0.952% * 0.0065% (0.01 0.02 16.36) = 0.000% HB ILE 89 - HN ILE 56 15.66 +/- 0.58 0.031% * 0.1490% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 21.41 +/- 0.65 0.005% * 0.3648% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 23.11 +/- 0.83 0.003% * 0.3338% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 14.13 +/- 0.49 0.058% * 0.0145% (0.03 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 14.69 +/- 0.42 0.046% * 0.0158% (0.04 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 18.89 +/- 0.59 0.010% * 0.0674% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 15.26 +/- 0.45 0.036% * 0.0164% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 15.89 +/- 1.40 0.033% * 0.0085% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 22.97 +/- 0.62 0.003% * 0.0065% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 24.77 +/- 0.91 0.002% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.29 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.196, support = 0.957, residual support = 6.82: QB ALA 110 - HN ILE 56 3.64 +/- 0.50 93.808% * 47.3205% (0.20 0.97 6.87) = 99.163% kept HB3 LEU 115 - HN ILE 56 7.48 +/- 0.48 1.726% * 18.4625% (0.92 0.08 0.02) = 0.712% HG LEU 115 - HN ILE 56 7.61 +/- 0.59 1.593% * 1.8592% (0.38 0.02 0.02) = 0.066% QB ALA 61 - HN ILE 56 7.89 +/- 0.38 1.154% * 1.8592% (0.38 0.02 0.02) = 0.048% QG LYS+ 66 - HN ILE 56 13.87 +/- 0.86 0.043% * 3.5972% (0.73 0.02 0.02) = 0.003% HG LEU 73 - HZ2 TRP 87 9.72 +/- 0.60 0.342% * 0.1928% (0.04 0.02 0.02) = 0.001% QB ALA 120 - HN ILE 56 14.29 +/- 0.24 0.033% * 1.8592% (0.38 0.02 0.02) = 0.001% HG LEU 80 - HZ2 TRP 87 8.58 +/- 1.12 1.012% * 0.0479% (0.01 0.02 0.02) = 0.001% HG LEU 73 - HN ILE 56 17.34 +/- 0.57 0.010% * 4.4427% (0.90 0.02 0.02) = 0.001% HG LEU 67 - HN ILE 56 18.45 +/- 1.17 0.009% * 4.1377% (0.84 0.02 0.02) = 0.001% HG LEU 40 - HN ILE 56 19.49 +/- 0.75 0.005% * 4.5729% (0.92 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 56 17.98 +/- 0.92 0.009% * 2.6063% (0.53 0.02 0.02) = 0.001% HG LEU 40 - HZ2 TRP 87 13.08 +/- 1.22 0.083% * 0.1985% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 102 - HZ2 TRP 87 13.94 +/- 0.76 0.040% * 0.2075% (0.04 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 56 18.92 +/- 1.25 0.006% * 1.1029% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 18.89 +/- 1.02 0.006% * 0.7643% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 26.49 +/- 1.41 0.001% * 4.7807% (0.97 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 20.60 +/- 1.00 0.004% * 0.9803% (0.20 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 14.31 +/- 0.54 0.035% * 0.0425% (0.01 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 19.15 +/- 1.24 0.006% * 0.1985% (0.04 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 18.87 +/- 0.69 0.006% * 0.1796% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 18.36 +/- 1.38 0.009% * 0.1131% (0.02 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 17.17 +/- 0.49 0.012% * 0.0807% (0.02 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 15.66 +/- 0.37 0.020% * 0.0425% (0.01 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 15.88 +/- 0.74 0.019% * 0.0332% (0.01 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 20.41 +/- 0.66 0.004% * 0.1561% (0.03 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 20.76 +/- 0.59 0.003% * 0.0807% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 20.92 +/- 0.95 0.003% * 0.0807% (0.02 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.06 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.37, residual support = 116.4: QG2 ILE 56 - HN ILE 56 2.71 +/- 0.25 99.800% * 98.3883% (1.00 6.37 116.36) = 100.000% kept QB ALA 91 - HN ILE 56 10.99 +/- 0.48 0.026% * 0.2242% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 11.02 +/- 0.72 0.029% * 0.0611% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 9.33 +/- 0.43 0.067% * 0.0127% (0.04 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 19.04 +/- 0.48 0.001% * 0.2920% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 19.11 +/- 0.57 0.001% * 0.2242% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 19.39 +/- 0.54 0.001% * 0.1997% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 12.23 +/- 0.70 0.015% * 0.0087% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 18.90 +/- 0.56 0.001% * 0.1159% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 12.62 +/- 0.81 0.012% * 0.0097% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 13.83 +/- 0.52 0.007% * 0.0134% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 13.42 +/- 0.51 0.008% * 0.0097% (0.03 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 12.34 +/- 0.98 0.013% * 0.0023% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 21.12 +/- 0.73 0.001% * 0.0541% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 12.90 +/- 0.46 0.010% * 0.0027% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 30.33 +/- 0.57 0.000% * 0.2920% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 18.10 +/- 1.06 0.001% * 0.0127% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 24.27 +/- 0.97 0.000% * 0.0687% (0.22 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 15.82 +/- 0.45 0.003% * 0.0050% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 15.12 +/- 0.73 0.004% * 0.0030% (0.01 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.909, support = 5.28, residual support = 62.0: HB3 CYS 53 - HN ARG+ 54 3.92 +/- 0.33 46.194% * 34.3340% (0.94 5.07 28.98) = 54.612% kept HD2 ARG+ 54 - HN ARG+ 54 4.70 +/- 0.46 17.796% * 46.4222% (0.95 6.79 160.93) = 28.445% kept QB PHE 55 - HN ARG+ 54 4.29 +/- 0.11 26.150% * 18.8009% (0.76 3.44 2.18) = 16.929% kept HD3 PRO 93 - HN ARG+ 54 6.41 +/- 0.63 2.510% * 0.1225% (0.85 0.02 0.02) = 0.011% HB2 PHE 59 - HN ASP- 62 5.37 +/- 0.13 6.757% * 0.0135% (0.09 0.02 6.57) = 0.003% HB2 PHE 59 - HN ARG+ 54 9.98 +/- 0.59 0.180% * 0.0719% (0.50 0.02 0.02) = 0.000% HD3 PRO 68 - HN ASP- 62 9.98 +/- 0.70 0.183% * 0.0222% (0.15 0.02 0.02) = 0.000% QB PHE 55 - HN ASP- 62 10.45 +/- 0.35 0.128% * 0.0205% (0.14 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 13.18 +/- 1.76 0.042% * 0.0256% (0.18 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 13.10 +/- 1.28 0.042% * 0.0253% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 14.86 +/- 0.59 0.015% * 0.0229% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 22.43 +/- 1.32 0.001% * 0.1185% (0.82 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.48, residual support = 160.9: O HB2 ARG+ 54 - HN ARG+ 54 3.21 +/- 0.45 98.954% * 91.1817% (0.26 6.48 160.93) = 99.998% kept HB ILE 119 - HN ASP- 62 8.48 +/- 0.48 0.380% * 0.1073% (0.10 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 9.01 +/- 0.74 0.264% * 0.1376% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ARG+ 54 12.54 +/- 0.76 0.040% * 0.8109% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 11.57 +/- 0.38 0.055% * 0.1878% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 12.74 +/- 0.65 0.034% * 0.2255% (0.21 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 14.23 +/- 0.77 0.017% * 0.3454% (0.32 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 17.06 +/- 1.28 0.006% * 0.7354% (0.69 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 16.41 +/- 0.61 0.007% * 0.5734% (0.54 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 12.82 +/- 0.66 0.029% * 0.1376% (0.13 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 12.69 +/- 0.99 0.038% * 0.0527% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 14.82 +/- 0.39 0.012% * 0.1517% (0.14 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 11.42 +/- 0.74 0.069% * 0.0256% (0.02 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 12.63 +/- 0.78 0.036% * 0.0422% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 12.70 +/- 0.32 0.033% * 0.0332% (0.03 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 21.81 +/- 0.95 0.001% * 0.7354% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 23.75 +/- 0.72 0.001% * 1.0038% (0.94 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 23.46 +/- 0.84 0.001% * 0.8785% (0.82 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 17.05 +/- 0.48 0.006% * 0.1073% (0.10 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 22.66 +/- 0.82 0.001% * 0.5734% (0.54 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 18.44 +/- 0.74 0.003% * 0.1644% (0.15 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 18.86 +/- 1.03 0.003% * 0.1774% (0.17 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 16.47 +/- 0.53 0.007% * 0.0646% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 26.50 +/- 0.71 0.000% * 0.5328% (0.50 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 23.86 +/- 1.39 0.001% * 0.1371% (0.13 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 31.35 +/- 0.52 0.000% * 0.6551% (0.61 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 23.83 +/- 0.55 0.001% * 0.1226% (0.11 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 25.41 +/- 0.60 0.000% * 0.0997% (0.09 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.21 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.937, support = 6.45, residual support = 160.9: HG2 ARG+ 54 - HN ARG+ 54 3.17 +/- 0.28 89.933% * 96.9346% (0.94 6.45 160.93) = 99.987% kept HB3 PRO 52 - HN ARG+ 54 5.07 +/- 0.19 6.175% * 0.0936% (0.29 0.02 0.02) = 0.007% HB ILE 56 - HN ARG+ 54 5.59 +/- 0.33 3.585% * 0.1475% (0.46 0.02 0.02) = 0.006% HB ILE 56 - HN ASP- 62 9.80 +/- 0.17 0.112% * 0.0276% (0.09 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 15.67 +/- 0.82 0.007% * 0.2925% (0.91 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 15.62 +/- 0.40 0.007% * 0.2719% (0.85 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.28 +/- 0.98 0.029% * 0.0547% (0.17 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 10.72 +/- 0.61 0.073% * 0.0175% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 13.01 +/- 0.80 0.023% * 0.0562% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 13.58 +/- 0.57 0.017% * 0.0566% (0.18 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 18.82 +/- 1.11 0.002% * 0.2798% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 14.40 +/- 0.33 0.011% * 0.0509% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 19.57 +/- 0.48 0.002% * 0.3025% (0.94 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 14.72 +/- 0.83 0.011% * 0.0175% (0.05 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 17.85 +/- 0.50 0.003% * 0.0562% (0.18 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 23.93 +/- 0.60 0.001% * 0.2971% (0.93 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 24.38 +/- 0.66 0.000% * 0.3004% (0.94 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 24.61 +/- 1.70 0.000% * 0.2925% (0.91 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 21.17 +/- 0.66 0.001% * 0.0936% (0.29 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.46 +/- 0.49 0.001% * 0.0556% (0.17 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 22.49 +/- 0.71 0.001% * 0.0600% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 17.87 +/- 0.46 0.003% * 0.0112% (0.04 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 23.30 +/- 0.48 0.001% * 0.0547% (0.17 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 23.38 +/- 0.77 0.001% * 0.0524% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 22.56 +/- 0.55 0.001% * 0.0193% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 31.52 +/- 0.61 0.000% * 0.1034% (0.32 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.173, support = 2.76, residual support = 8.19: QB ALA 61 - HN ASP- 62 2.70 +/- 0.10 95.925% * 55.3119% (0.16 2.79 8.29) = 98.781% kept QB ALA 110 - HN ARG+ 54 5.07 +/- 0.45 2.538% * 25.6004% (0.95 0.22 0.02) = 1.210% kept QG LYS+ 66 - HN ASP- 62 5.89 +/- 0.95 1.365% * 0.2607% (0.11 0.02 0.02) = 0.007% QB ALA 61 - HN ARG+ 54 9.86 +/- 0.77 0.048% * 2.1203% (0.87 0.02 0.02) = 0.002% HB3 LEU 67 - HN ASP- 62 9.78 +/- 0.70 0.051% * 0.3441% (0.14 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.65 +/- 0.49 0.027% * 0.4298% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 13.37 +/- 1.01 0.008% * 1.1180% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 12.22 +/- 0.34 0.012% * 0.2092% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 13.88 +/- 0.71 0.006% * 0.4260% (0.18 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 16.98 +/- 0.84 0.002% * 1.3931% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 18.84 +/- 1.06 0.001% * 2.2918% (0.94 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 18.67 +/- 1.37 0.001% * 1.5778% (0.65 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 20.22 +/- 1.35 0.001% * 2.2766% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 14.43 +/- 1.45 0.006% * 0.2261% (0.09 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.66 +/- 0.29 0.006% * 0.1767% (0.07 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 21.13 +/- 0.87 0.000% * 1.8392% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 19.15 +/- 0.83 0.001% * 0.9443% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 21.01 +/- 0.84 0.000% * 1.2085% (0.50 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 20.25 +/- 1.20 0.001% * 0.4288% (0.18 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 21.32 +/- 0.38 0.000% * 0.5727% (0.24 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 16.57 +/- 0.39 0.002% * 0.1072% (0.04 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.92 +/- 1.17 0.000% * 0.2952% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 29.30 +/- 1.32 0.000% * 0.7089% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.86 +/- 1.52 0.000% * 0.1326% (0.05 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.398, support = 3.54, residual support = 13.5: HD2 PRO 52 - HN GLY 51 2.48 +/- 0.40 61.978% * 46.7648% (0.34 3.96 15.82) = 61.032% kept O HA2 GLY 51 - HN GLY 51 2.71 +/- 0.15 37.919% * 48.8028% (0.49 2.89 9.83) = 38.967% kept QB SER 48 - HN GLY 51 7.43 +/- 0.85 0.098% * 0.5294% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN GLY 51 12.86 +/- 0.61 0.003% * 0.4481% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 18.21 +/- 1.13 0.000% * 0.6685% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 23.08 +/- 1.28 0.000% * 0.6394% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 18.90 +/- 0.74 0.000% * 0.1727% (0.25 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 18.10 +/- 0.84 0.000% * 0.1213% (0.18 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 24.87 +/- 0.57 0.000% * 0.6553% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.55 +/- 1.47 0.000% * 0.6685% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 25.84 +/- 0.58 0.000% * 0.3922% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 30.25 +/- 1.14 0.000% * 0.1371% (0.20 0.02 0.02) = 0.000% Distance limit 3.94 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 = 1.57, residual support = 7.27: O QB CYS 50 - HN CYS 50 2.90 +/- 0.19 99.847% * 96.3854% (0.69 1.57 7.27) = 99.998% kept HB3 ASP- 78 - HN CYS 50 9.56 +/- 1.05 0.096% * 1.4914% (0.84 0.02 0.02) = 0.001% QE LYS+ 74 - HN CYS 50 10.79 +/- 1.62 0.057% * 1.2966% (0.73 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 50 23.52 +/- 1.11 0.000% * 0.2755% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 29.86 +/- 1.11 0.000% * 0.5511% (0.31 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 A, kept. Peak 949 (0.39, 6.60, 121.96 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 1.94, residual support = 7.26: QB ALA 47 - HN CYS 50 3.53 +/- 1.03 99.915% * 97.6062% (0.57 1.94 7.26) = 99.999% kept QB ALA 64 - HN CYS 50 16.16 +/- 1.15 0.018% * 1.2880% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 15.28 +/- 1.02 0.026% * 0.7952% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 15.17 +/- 0.75 0.040% * 0.3106% (0.18 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 1 structures by 0.17 A, kept. Peak 950 (3.96, 6.63, 116.57 ppm): 12 chemical-shift based assignments, quality = 0.396, support = 3.89, residual support = 14.6: QB SER 48 - HN TRP 49 3.26 +/- 0.39 60.148% * 64.6238% (0.45 3.92 14.58) = 76.605% kept O HA SER 48 - HN TRP 49 3.54 +/- 0.05 38.276% * 30.9992% (0.22 3.79 14.58) = 23.384% kept HD2 PRO 52 - HN TRP 49 6.74 +/- 0.93 1.036% * 0.4754% (0.65 0.02 0.02) = 0.010% HA2 GLY 51 - HN TRP 49 7.32 +/- 0.53 0.505% * 0.1636% (0.22 0.02 0.02) = 0.002% QB SER 85 - HN TRP 49 14.74 +/- 0.76 0.008% * 0.7092% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN TRP 49 12.57 +/- 0.43 0.020% * 0.2507% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 15.23 +/- 0.62 0.006% * 0.3021% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 24.36 +/- 0.95 0.000% * 0.7284% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 26.08 +/- 1.07 0.000% * 0.7092% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 27.73 +/- 0.39 0.000% * 0.5048% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 28.00 +/- 0.46 0.000% * 0.3295% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 28.17 +/- 0.40 0.000% * 0.2043% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 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 = 4.1, residual support = 77.5: O HB3 TRP 49 - HN TRP 49 3.06 +/- 0.30 99.997% * 99.4941% (0.80 4.10 77.46) = 100.000% kept HB3 PHE 59 - HN TRP 49 17.68 +/- 0.57 0.003% * 0.5059% (0.84 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.408, support = 2.61, residual support = 9.71: O QB SER 48 - HN SER 48 2.37 +/- 0.16 69.678% * 62.5678% (0.45 2.61 9.71) = 82.260% kept O HA SER 48 - HN SER 48 2.73 +/- 0.04 30.260% * 31.0702% (0.22 2.61 9.71) = 17.740% kept HD2 PRO 52 - HN SER 48 8.70 +/- 1.04 0.036% * 0.6910% (0.65 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 48 9.42 +/- 0.45 0.018% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 13.34 +/- 0.88 0.002% * 1.0308% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 12.27 +/- 0.35 0.004% * 0.3643% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 14.29 +/- 0.59 0.001% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 23.74 +/- 0.72 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 25.08 +/- 0.85 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 25.96 +/- 0.48 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 27.99 +/- 0.36 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 28.28 +/- 0.46 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.01 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 = 6.14: QB ALA 47 - HN SER 48 2.78 +/- 0.14 99.992% * 99.1197% (0.90 4.08 6.14) = 100.000% kept QG1 VAL 42 - HN SER 48 15.17 +/- 0.60 0.004% * 0.4340% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 16.51 +/- 0.53 0.002% * 0.2034% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 19.03 +/- 0.92 0.001% * 0.2430% (0.45 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.822, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 11.21 +/- 0.53 79.866% * 52.2208% (0.84 0.02 0.02) = 81.257% kept HB2 TRP 87 - HN ALA 47 14.20 +/- 0.39 20.134% * 47.7792% (0.76 0.02 0.02) = 18.743% kept Distance limit 4.04 A violated in 20 structures by 6.75 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 1.5, residual support = 7.26: QB CYS 50 - HN ALA 47 2.70 +/- 0.56 98.729% * 96.8729% (0.97 1.50 7.26) = 99.986% kept QE LYS+ 74 - HN ALA 47 7.73 +/- 1.39 0.789% * 1.3119% (0.98 0.02 0.02) = 0.011% HB3 ASP- 78 - HN ALA 47 7.78 +/- 0.65 0.478% * 0.6515% (0.49 0.02 0.75) = 0.003% HB2 PHE 72 - HN ALA 47 15.51 +/- 1.20 0.005% * 0.2980% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 26.27 +/- 0.46 0.000% * 0.8658% (0.65 0.02 0.02) = 0.000% Distance limit 3.80 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 3.45 +/- 0.39 99.780% * 97.5675% (0.97 3.20 12.67) = 99.999% kept QG2 VAL 18 - HN ALA 47 10.60 +/- 0.95 0.137% * 0.5664% (0.90 0.02 0.02) = 0.001% QG1 VAL 43 - HN ALA 47 12.39 +/- 0.18 0.055% * 0.4338% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 14.68 +/- 0.67 0.019% * 0.5974% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 17.78 +/- 0.31 0.006% * 0.3074% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.18 +/- 0.34 0.003% * 0.5275% (0.84 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 960 (0.39, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 10.7: O QB ALA 47 - HN ALA 47 2.47 +/- 0.10 99.986% * 98.0236% (0.57 2.36 10.67) = 100.000% kept QG1 VAL 42 - HN ALA 47 12.10 +/- 0.57 0.008% * 0.6565% (0.45 0.02 0.02) = 0.000% QB ALA 64 - HN ALA 47 13.55 +/- 0.63 0.004% * 1.0634% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 15.12 +/- 1.06 0.002% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 3.64 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 3.16 +/- 0.17 99.884% * 96.2187% (0.25 3.25 34.52) = 99.999% kept HB2 HIS 22 - HN THR 46 10.28 +/- 1.25 0.108% * 0.8101% (0.34 0.02 0.02) = 0.001% HA LYS+ 112 - HN THR 46 16.14 +/- 0.31 0.006% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 19.49 +/- 0.87 0.002% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 962 (1.32, 8.46, 117.19 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 3.6, residual support = 12.0: QG2 THR 77 - HN THR 46 2.96 +/- 0.42 97.444% * 95.6484% (0.61 3.60 12.02) = 99.993% kept HB3 ASP- 44 - HN THR 46 6.05 +/- 0.42 1.818% * 0.1952% (0.22 0.02 0.02) = 0.004% HB3 LEU 80 - HN THR 46 7.17 +/- 0.64 0.674% * 0.3604% (0.41 0.02 0.02) = 0.003% QB ALA 88 - HN THR 46 11.34 +/- 0.25 0.039% * 0.8294% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 13.64 +/- 0.63 0.014% * 0.2706% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 15.63 +/- 0.45 0.006% * 0.4964% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 16.31 +/- 0.56 0.004% * 0.5672% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 22.26 +/- 0.56 0.001% * 0.7863% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 25.52 +/- 0.34 0.000% * 0.8461% (0.97 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 963 (1.03, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 0.02, residual support = 0.02: QG2 VAL 108 - HN THR 46 10.15 +/- 1.00 82.166% * 32.0586% (0.99 0.02 0.02) = 86.402% kept QD1 ILE 119 - HN THR 46 14.30 +/- 0.33 11.530% * 25.8997% (0.80 0.02 0.02) = 9.795% kept HB2 LEU 104 - HN THR 46 18.51 +/- 0.36 2.401% * 32.0586% (0.99 0.02 0.02) = 2.525% kept HG3 LYS+ 112 - HN THR 46 17.16 +/- 1.05 3.903% * 9.9831% (0.31 0.02 0.02) = 1.278% kept Distance limit 4.46 A violated in 20 structures by 5.35 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 2.30 +/- 0.16 99.887% * 97.4006% (0.97 3.39 34.52) = 100.000% kept QG2 VAL 18 - HN THR 46 8.88 +/- 0.91 0.042% * 0.5947% (1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HN THR 46 9.08 +/- 0.26 0.029% * 0.5638% (0.95 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.55 +/- 1.25 0.031% * 0.0920% (0.15 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 11.84 +/- 0.58 0.006% * 0.4094% (0.69 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 14.46 +/- 0.33 0.002% * 0.4773% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 13.57 +/- 0.62 0.003% * 0.1486% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.74 +/- 0.32 0.001% * 0.3136% (0.53 0.02 0.02) = 0.000% Distance limit 3.06 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 = 1.93: QG1 VAL 75 - HN THR 46 3.71 +/- 0.44 99.892% * 99.0129% (0.92 1.66 1.93) = 99.999% kept QD1 LEU 115 - HN THR 46 12.01 +/- 0.39 0.108% * 0.9871% (0.76 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.0: HB THR 94 - HN PHE 45 4.30 +/- 0.28 98.786% * 94.1909% (0.65 3.30 27.01) = 99.994% kept QB SER 48 - HN PHE 45 11.88 +/- 0.21 0.232% * 0.6747% (0.76 0.02 0.02) = 0.002% QB SER 85 - HN PHE 45 12.70 +/- 0.42 0.157% * 0.8520% (0.97 0.02 0.02) = 0.001% HD2 PRO 52 - HN PHE 45 11.36 +/- 1.29 0.379% * 0.3012% (0.34 0.02 0.02) = 0.001% HA2 GLY 51 - HN PHE 45 13.90 +/- 0.55 0.095% * 0.4297% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN PHE 45 12.21 +/- 0.29 0.197% * 0.1546% (0.18 0.02 0.02) = 0.000% HA LYS+ 65 - HN PHE 45 16.54 +/- 0.43 0.033% * 0.8150% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 18.26 +/- 0.72 0.019% * 0.8520% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 18.99 +/- 0.44 0.014% * 0.8352% (0.95 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 15.19 +/- 0.44 0.053% * 0.2201% (0.25 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 18.40 +/- 0.57 0.017% * 0.4998% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 18.36 +/- 0.46 0.017% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.02 A, kept. Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.67, residual support = 77.1: O HB2 PHE 45 - HN PHE 45 2.46 +/- 0.08 99.964% * 99.2211% (0.99 3.67 77.06) = 100.000% kept HB2 CYS 21 - HN PHE 45 9.56 +/- 0.59 0.033% * 0.2444% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 13.72 +/- 0.58 0.004% * 0.5344% (0.98 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.43, 8.74, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 4.0, residual support = 77.1: O HB3 PHE 45 - HN PHE 45 3.62 +/- 0.05 99.022% * 98.0697% (0.87 4.00 77.06) = 99.997% kept HB VAL 107 - HN PHE 45 8.06 +/- 0.21 0.817% * 0.2534% (0.45 0.02 0.02) = 0.002% HB3 ASP- 86 - HN PHE 45 11.94 +/- 0.63 0.080% * 0.4526% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN PHE 45 13.06 +/- 0.47 0.046% * 0.4903% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 14.03 +/- 0.46 0.030% * 0.2121% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 18.60 +/- 0.82 0.006% * 0.5218% (0.92 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.468, support = 3.41, residual support = 12.9: HB3 ASP- 44 - HN PHE 45 3.68 +/- 0.42 72.993% * 61.0186% (0.49 3.52 13.44) = 90.395% kept QG2 THR 77 - HN PHE 45 5.06 +/- 0.39 14.331% * 28.3785% (0.31 2.59 8.70) = 8.254% kept HB3 PRO 93 - HN PHE 45 5.25 +/- 0.64 11.103% * 5.9517% (0.15 1.08 0.02) = 1.341% kept HB3 LEU 80 - HN PHE 45 9.31 +/- 0.62 0.316% * 0.5165% (0.73 0.02 0.02) = 0.003% QB ALA 84 - HN PHE 45 8.13 +/- 0.55 0.794% * 0.1246% (0.18 0.02 0.83) = 0.002% HB2 LEU 63 - HN PHE 45 10.51 +/- 0.52 0.151% * 0.4315% (0.61 0.02 0.02) = 0.001% QB ALA 88 - HN PHE 45 10.75 +/- 0.31 0.123% * 0.4886% (0.69 0.02 0.02) = 0.001% HG LEU 98 - HN PHE 45 10.81 +/- 0.37 0.128% * 0.1774% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 45 13.71 +/- 0.61 0.028% * 0.6567% (0.92 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 45 14.28 +/- 0.48 0.023% * 0.6170% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 18.48 +/- 0.51 0.005% * 0.7098% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 22.74 +/- 0.31 0.001% * 0.6865% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 19.99 +/- 0.96 0.003% * 0.2426% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.828, support = 0.957, residual support = 8.82: QD1 ILE 89 - HN PHE 45 4.70 +/- 0.34 84.689% * 47.3267% (0.80 0.97 9.79) = 84.613% kept QG2 VAL 83 - HN PHE 45 6.59 +/- 0.46 14.085% * 51.6590% (0.98 0.87 3.50) = 15.361% kept QD2 LEU 31 - HN PHE 45 9.54 +/- 0.36 1.226% * 1.0144% (0.84 0.02 0.02) = 0.026% Distance limit 4.17 A violated in 3 structures by 0.39 A, kept. Peak 971 (2.42, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.1, residual support = 12.5: HB3 PHE 45 - HN THR 46 3.17 +/- 0.24 99.912% * 98.4421% (1.00 4.10 12.48) = 100.000% kept HB VAL 107 - HN THR 46 12.14 +/- 0.30 0.036% * 0.3853% (0.80 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 12.64 +/- 0.54 0.030% * 0.2157% (0.45 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 15.00 +/- 0.57 0.010% * 0.4801% (1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 18.40 +/- 0.86 0.003% * 0.2918% (0.61 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 18.30 +/- 0.97 0.003% * 0.1200% (0.25 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 16.55 +/- 0.40 0.005% * 0.0651% (0.14 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.864, support = 0.0199, residual support = 5.97: HN CYS 50 - HN CYS 53 5.13 +/- 0.17 99.960% * 8.2470% (0.87 1.00 0.02 5.99) = 99.557% kept T HN VAL 83 - HN CYS 53 19.13 +/- 1.35 0.040% * 91.7530% (0.97 10.00 0.02 0.02) = 0.443% Distance limit 4.58 A violated in 8 structures by 0.56 A, eliminated. Peak unassigned. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.16, residual support = 52.2: O HA PRO 52 - HN CYS 53 3.46 +/- 0.02 99.704% * 99.5425% (0.61 7.16 52.15) = 99.999% kept HA LYS+ 111 - HN CYS 53 9.46 +/- 0.82 0.296% * 0.4575% (1.00 0.02 0.02) = 0.001% Distance limit 4.40 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 = 4.79, residual support = 43.5: O HA CYS 53 - HN CYS 53 2.72 +/- 0.03 99.995% * 98.7735% (0.90 4.79 43.51) = 100.000% kept HA GLU- 114 - HN CYS 53 15.08 +/- 0.54 0.004% * 0.1892% (0.41 0.02 0.02) = 0.000% HA ILE 19 - HN CYS 53 18.37 +/- 1.50 0.001% * 0.2976% (0.65 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 24.15 +/- 1.30 0.000% * 0.3516% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 25.45 +/- 1.18 0.000% * 0.1892% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 27.62 +/- 1.92 0.000% * 0.1279% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 26.56 +/- 1.17 0.000% * 0.0710% (0.15 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.96, 8.09, 110.83 ppm): 12 chemical-shift based assignments, quality = 0.343, support = 7.15, residual support = 51.6: HD2 PRO 52 - HN CYS 53 2.27 +/- 0.02 98.167% * 59.3154% (0.34 7.20 52.15) = 98.850% kept HA2 GLY 51 - HN CYS 53 4.45 +/- 0.18 1.801% * 37.5917% (0.49 3.20 0.02) = 1.150% kept QB SER 48 - HN CYS 53 9.44 +/- 0.30 0.019% * 0.3694% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN CYS 53 10.63 +/- 0.73 0.010% * 0.3127% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 18.23 +/- 1.09 0.000% * 0.4665% (0.97 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 15.84 +/- 0.59 0.001% * 0.1205% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 20.07 +/- 1.35 0.000% * 0.4462% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 21.21 +/- 0.55 0.000% * 0.4572% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 22.83 +/- 1.50 0.000% * 0.4665% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 17.75 +/- 0.78 0.000% * 0.0846% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 22.20 +/- 0.57 0.000% * 0.2736% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 28.24 +/- 1.35 0.000% * 0.0957% (0.20 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.925, support = 5.07, residual support = 44.7: O HB2 CYS 53 - HN CYS 53 2.77 +/- 0.36 82.258% * 57.9899% (0.98 4.92 43.51) = 86.721% kept HD3 PRO 52 - HN CYS 53 3.66 +/- 0.01 17.627% * 41.4359% (0.57 6.08 52.15) = 13.278% kept HD2 PRO 58 - HN CYS 53 8.49 +/- 0.54 0.114% * 0.1557% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HN CYS 53 19.33 +/- 1.15 0.001% * 0.1362% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 24.78 +/- 1.35 0.000% * 0.1557% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 28.76 +/- 1.01 0.000% * 0.1266% (0.53 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.956, support = 5.73, residual support = 43.1: O HB3 CYS 53 - HN CYS 53 2.41 +/- 0.34 91.857% * 87.9481% (0.97 5.79 43.51) = 99.091% kept HD3 PRO 93 - HN CYS 53 4.24 +/- 0.68 6.759% * 10.9043% (1.00 0.69 0.10) = 0.904% QB PHE 55 - HN CYS 53 5.21 +/- 0.23 1.154% * 0.3040% (0.97 0.02 0.02) = 0.004% HD2 ARG+ 54 - HN CYS 53 7.27 +/- 0.66 0.209% * 0.2908% (0.92 0.02 28.98) = 0.001% HB2 PHE 59 - HN CYS 53 10.41 +/- 0.69 0.021% * 0.2407% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 23.16 +/- 1.60 0.000% * 0.3122% (0.99 0.02 0.02) = 0.000% Distance limit 3.67 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 = 1.5, residual support = 5.99: QB CYS 50 - HN CYS 53 3.10 +/- 0.72 99.462% * 96.2190% (0.69 1.50 5.99) = 99.992% kept QE LYS+ 74 - HN CYS 53 9.65 +/- 1.71 0.498% * 1.3562% (0.73 0.02 0.02) = 0.007% HB3 ASP- 78 - HN CYS 53 13.44 +/- 0.96 0.036% * 1.5601% (0.84 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 53 19.64 +/- 1.05 0.003% * 0.2882% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 27.23 +/- 1.02 0.000% * 0.5765% (0.31 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.02 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.19, residual support = 52.1: HG2 PRO 52 - HN CYS 53 3.19 +/- 0.40 97.030% * 94.9751% (0.25 7.20 52.15) = 99.975% kept HG2 MET 92 - HN CYS 53 7.37 +/- 1.36 2.766% * 0.8091% (0.76 0.02 0.02) = 0.024% QG GLU- 114 - HN CYS 53 11.08 +/- 0.85 0.074% * 0.7272% (0.69 0.02 0.02) = 0.001% HB2 ASP- 44 - HN CYS 53 11.73 +/- 1.40 0.073% * 0.2640% (0.25 0.02 0.02) = 0.000% HB2 GLU- 79 - HN CYS 53 15.85 +/- 1.34 0.011% * 0.6421% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 12.99 +/- 0.90 0.034% * 0.1433% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 16.86 +/- 1.51 0.008% * 0.1854% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 21.90 +/- 1.61 0.001% * 0.3611% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 28.73 +/- 3.96 0.001% * 0.8478% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 22.62 +/- 2.43 0.002% * 0.2357% (0.22 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 32.57 +/- 1.55 0.000% * 0.8091% (0.76 0.02 0.02) = 0.000% Distance limit 4.69 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 = 0.962, support = 7.09, residual support = 51.4: HG3 PRO 52 - HN CYS 53 4.00 +/- 0.47 67.370% * 88.7520% (0.98 7.20 52.15) = 97.931% kept HB2 ARG+ 54 - HN CYS 53 5.85 +/- 0.56 9.220% * 8.1953% (0.18 3.72 28.98) = 1.238% kept HB2 PRO 93 - HN CYS 53 5.22 +/- 1.34 23.065% * 2.1991% (0.41 0.43 0.10) = 0.831% HG2 PRO 58 - HN CYS 53 10.29 +/- 0.39 0.256% * 0.2467% (0.98 0.02 0.02) = 0.001% HB VAL 108 - HN CYS 53 12.37 +/- 0.92 0.087% * 0.0341% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 25.36 +/- 2.27 0.001% * 0.2511% (1.00 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 31.97 +/- 4.33 0.000% * 0.2517% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 25.63 +/- 1.19 0.001% * 0.0700% (0.28 0.02 0.02) = 0.000% Distance limit 4.21 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 = 0.664, support = 7.17, residual support = 50.5: O HB3 PRO 52 - HN CYS 53 3.62 +/- 0.32 82.450% * 56.4335% (0.65 7.41 52.15) = 93.070% kept HG2 ARG+ 54 - HN CYS 53 5.52 +/- 0.35 8.246% * 41.9592% (0.90 3.98 28.98) = 6.921% kept HB ILE 56 - HN CYS 53 5.42 +/- 0.59 9.216% * 0.0466% (0.20 0.02 0.02) = 0.009% HB3 GLN 90 - HN CYS 53 13.36 +/- 0.97 0.041% * 0.1617% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYS 53 14.27 +/- 0.62 0.025% * 0.1332% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 17.30 +/- 1.47 0.009% * 0.1427% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 18.83 +/- 0.62 0.004% * 0.2041% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 22.46 +/- 0.87 0.002% * 0.2172% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 21.76 +/- 0.69 0.002% * 0.1522% (0.65 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 25.32 +/- 2.05 0.001% * 0.2226% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 24.20 +/- 1.18 0.001% * 0.1799% (0.76 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 21.70 +/- 0.98 0.002% * 0.0883% (0.38 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.90 +/- 1.03 0.002% * 0.0587% (0.25 0.02 0.02) = 0.000% Distance limit 4.06 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 = 43.7: T HN GLN 32 - HN LEU 31 2.73 +/- 0.10 97.237% * 99.2679% (0.78 10.00 5.86 43.74) = 99.999% kept HN ALA 34 - HN LEU 31 4.98 +/- 0.12 2.728% * 0.0183% (0.14 1.00 0.02 5.18) = 0.001% HN THR 94 - HN PHE 55 10.65 +/- 0.47 0.029% * 0.0145% (0.11 1.00 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 15.85 +/- 0.48 0.003% * 0.1186% (0.93 1.00 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 16.44 +/- 0.38 0.002% * 0.0296% (0.23 1.00 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 27.34 +/- 0.67 0.000% * 0.4843% (0.38 10.00 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 21.87 +/- 0.80 0.000% * 0.0578% (0.45 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 26.44 +/- 0.57 0.000% * 0.0089% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 51.4: T HN GLN 30 - HN LEU 31 2.51 +/- 0.07 96.202% * 79.3039% (0.53 10.00 7.03 51.90) = 99.014% kept HN GLU- 29 - HN LEU 31 4.31 +/- 0.18 3.790% * 20.0494% (0.91 1.00 2.92 0.02) = 0.986% HN ASP- 86 - HN LEU 31 14.54 +/- 0.46 0.003% * 0.0906% (0.60 1.00 0.02 0.02) = 0.000% HN VAL 18 - HN LEU 31 14.54 +/- 0.42 0.003% * 0.0389% (0.26 1.00 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 25.12 +/- 0.52 0.000% * 0.3869% (0.26 10.00 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 15.53 +/- 0.90 0.002% * 0.0190% (0.13 1.00 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 22.51 +/- 0.67 0.000% * 0.0442% (0.29 1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 26.57 +/- 0.55 0.000% * 0.0670% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 2.93, residual support = 19.0: O HA PHE 55 - HN PHE 55 2.86 +/- 0.05 88.416% * 94.1257% (0.48 2.93 19.02) = 99.969% kept HA TRP 27 - HN LEU 31 4.21 +/- 0.45 10.887% * 0.1784% (0.13 0.02 11.19) = 0.023% HA ALA 110 - HN PHE 55 6.60 +/- 0.55 0.671% * 0.9489% (0.71 0.02 0.41) = 0.008% HA VAL 107 - HN PHE 55 12.99 +/- 0.40 0.010% * 0.5991% (0.45 0.02 0.02) = 0.000% HA ALA 91 - HN PHE 55 13.23 +/- 0.64 0.010% * 0.4350% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 16.39 +/- 0.80 0.003% * 0.8473% (0.64 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 19.43 +/- 0.53 0.001% * 0.6418% (0.48 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 20.48 +/- 0.44 0.001% * 0.4538% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 22.16 +/- 0.39 0.000% * 0.7188% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 21.39 +/- 1.18 0.001% * 0.3295% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 22.00 +/- 0.53 0.000% * 0.2356% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 25.56 +/- 0.75 0.000% * 0.4861% (0.37 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 986 (3.33, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 2.92, residual support = 19.0: O QB PHE 55 - HN PHE 55 2.05 +/- 0.05 99.312% * 94.2238% (0.79 2.92 19.02) = 99.996% kept HD2 ARG+ 54 - HN PHE 55 5.35 +/- 0.32 0.346% * 0.5644% (0.69 0.02 2.18) = 0.002% HB3 CYS 53 - HN PHE 55 5.55 +/- 0.20 0.263% * 0.6007% (0.73 0.02 0.02) = 0.002% HD3 PRO 93 - HN PHE 55 7.35 +/- 0.61 0.054% * 0.6493% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN PHE 55 8.35 +/- 0.52 0.024% * 0.5435% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.01 +/- 1.06 0.000% * 0.4929% (0.60 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 21.24 +/- 1.15 0.000% * 0.6507% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 19.96 +/- 0.65 0.000% * 0.4117% (0.50 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 21.30 +/- 1.51 0.000% * 0.4550% (0.56 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 21.32 +/- 0.39 0.000% * 0.4918% (0.60 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 23.07 +/- 0.60 0.000% * 0.4885% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 26.20 +/- 1.75 0.000% * 0.4276% (0.52 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.45, support = 3.47, residual support = 15.2: HA ASN 28 - HN LEU 31 3.27 +/- 0.28 60.898% * 66.5493% (0.50 3.57 18.58) = 79.557% kept O HA ARG+ 54 - HN PHE 55 3.55 +/- 0.03 37.167% * 28.0030% (0.25 3.08 2.18) = 20.431% kept HA THR 26 - HN LEU 31 6.09 +/- 0.16 1.451% * 0.2891% (0.39 0.02 0.02) = 0.008% HA ALA 34 - HN LEU 31 7.56 +/- 0.17 0.402% * 0.4313% (0.58 0.02 5.18) = 0.003% HA LEU 115 - HN PHE 55 11.15 +/- 0.52 0.041% * 0.5118% (0.69 0.02 0.24) = 0.000% HA1 GLY 101 - HN LEU 31 13.16 +/- 2.40 0.026% * 0.4459% (0.60 0.02 0.02) = 0.000% HA GLU- 114 - HN PHE 55 13.61 +/- 0.43 0.012% * 0.5581% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 21.92 +/- 0.71 0.001% * 0.3876% (0.52 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 25.67 +/- 0.62 0.000% * 0.4928% (0.66 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 25.48 +/- 0.79 0.000% * 0.4227% (0.57 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 26.73 +/- 0.58 0.000% * 0.5694% (0.77 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 25.72 +/- 0.55 0.000% * 0.3817% (0.51 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 28.44 +/- 1.62 0.000% * 0.5887% (0.79 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 23.40 +/- 1.04 0.000% * 0.1379% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 24.59 +/- 1.77 0.000% * 0.0995% (0.13 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 25.20 +/- 0.60 0.000% * 0.1313% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 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 = 232.5: O HA LEU 31 - HN LEU 31 2.76 +/- 0.03 100.000% * 99.8637% (0.60 7.15 232.48) = 100.000% kept HA LEU 31 - HN PHE 55 24.62 +/- 0.69 0.000% * 0.1363% (0.29 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.474, support = 5.63, residual support = 40.0: HB2 GLN 30 - HN LEU 31 3.45 +/- 0.28 48.635% * 34.8466% (0.48 6.24 51.90) = 63.530% kept HB2 ARG+ 54 - HN PHE 55 3.50 +/- 0.15 43.473% * 14.6277% (0.39 3.27 2.18) = 23.838% kept HG3 GLN 30 - HN LEU 31 4.83 +/- 0.27 6.954% * 48.4548% (0.60 7.01 51.90) = 12.631% kept HB2 PRO 93 - HN PHE 55 7.24 +/- 0.65 0.661% * 0.0410% (0.18 0.02 0.02) = 0.001% HB2 LYS+ 111 - HN PHE 55 10.63 +/- 0.80 0.079% * 0.1042% (0.45 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 31 9.47 +/- 0.51 0.121% * 0.0430% (0.19 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 12.47 +/- 1.36 0.025% * 0.0679% (0.29 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 14.20 +/- 0.61 0.010% * 0.1474% (0.64 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 13.69 +/- 0.69 0.013% * 0.1042% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 14.16 +/- 0.89 0.010% * 0.1209% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 15.54 +/- 0.56 0.006% * 0.0679% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 17.72 +/- 0.76 0.003% * 0.1209% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 17.08 +/- 1.10 0.003% * 0.0896% (0.39 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 22.74 +/- 0.62 0.001% * 0.1597% (0.69 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 20.41 +/- 1.06 0.001% * 0.0789% (0.34 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 23.15 +/- 0.65 0.001% * 0.1474% (0.64 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 24.18 +/- 0.73 0.000% * 0.1824% (0.79 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 21.64 +/- 0.79 0.001% * 0.0896% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 18.59 +/- 0.74 0.002% * 0.0310% (0.13 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 23.85 +/- 0.93 0.000% * 0.1116% (0.48 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 25.85 +/- 1.08 0.000% * 0.0679% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 26.47 +/- 0.56 0.000% * 0.0789% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 30.84 +/- 0.42 0.000% * 0.1597% (0.69 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 27.92 +/- 0.56 0.000% * 0.0568% (0.25 0.02 0.02) = 0.000% Distance limit 3.27 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 = 232.5: O HB2 LEU 31 - HN LEU 31 2.41 +/- 0.12 99.738% * 96.0115% (0.78 7.15 232.48) = 100.000% kept HB3 PRO 93 - HN PHE 55 7.06 +/- 0.51 0.191% * 0.1139% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 10.36 +/- 0.61 0.018% * 0.2789% (0.81 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.87 +/- 0.53 0.008% * 0.3042% (0.88 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 12.73 +/- 0.68 0.005% * 0.3208% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.18 +/- 1.03 0.013% * 0.1199% (0.35 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 12.11 +/- 0.90 0.007% * 0.1565% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 13.53 +/- 0.40 0.003% * 0.2457% (0.71 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 13.17 +/- 0.50 0.004% * 0.1555% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 12.76 +/- 0.34 0.005% * 0.1207% (0.35 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 14.40 +/- 0.59 0.002% * 0.1565% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 16.50 +/- 0.94 0.001% * 0.3187% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 15.70 +/- 0.72 0.001% * 0.1199% (0.35 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 18.81 +/- 0.82 0.000% * 0.2335% (0.68 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 21.27 +/- 1.79 0.000% * 0.3042% (0.88 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 19.30 +/- 0.81 0.000% * 0.1484% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 17.31 +/- 0.90 0.001% * 0.0636% (0.18 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 21.41 +/- 0.62 0.000% * 0.1484% (0.43 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.21 +/- 0.57 0.000% * 0.1361% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 26.40 +/- 0.91 0.000% * 0.2457% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 18.62 +/- 0.37 0.000% * 0.0310% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 25.54 +/- 0.73 0.000% * 0.1310% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 27.01 +/- 0.55 0.000% * 0.0764% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 32.38 +/- 0.54 0.000% * 0.0589% (0.17 0.02 0.02) = 0.000% Distance limit 3.01 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 = 232.5: O HB3 LEU 31 - HN LEU 31 3.52 +/- 0.03 98.220% * 98.4106% (0.83 7.15 232.48) = 99.999% kept QG1 VAL 24 - HN LEU 31 8.51 +/- 0.90 0.642% * 0.0683% (0.21 0.02 0.02) = 0.000% QB ALA 20 - HN LEU 31 10.79 +/- 0.14 0.119% * 0.2753% (0.83 0.02 0.02) = 0.000% QG2 VAL 107 - HN PHE 55 8.39 +/- 0.29 0.550% * 0.0462% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN PHE 55 8.93 +/- 0.41 0.387% * 0.0462% (0.14 0.02 3.07) = 0.000% HG13 ILE 119 - HN PHE 55 12.83 +/- 0.62 0.044% * 0.1382% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 14.53 +/- 0.76 0.021% * 0.1343% (0.41 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 17.05 +/- 0.40 0.008% * 0.0947% (0.29 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 21.65 +/- 0.97 0.002% * 0.2834% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 22.99 +/- 1.62 0.001% * 0.1615% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 20.55 +/- 0.39 0.002% * 0.0788% (0.24 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 25.38 +/- 0.90 0.001% * 0.1343% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 20.30 +/- 1.11 0.003% * 0.0333% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 27.86 +/- 1.14 0.000% * 0.0947% (0.29 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.04 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.633, support = 7.57, residual support = 228.6: HG LEU 31 - HN LEU 31 2.71 +/- 0.49 93.108% * 64.9567% (0.64 7.67 232.48) = 98.288% kept QD1 ILE 56 - HN PHE 55 4.97 +/- 0.36 3.429% * 18.3601% (0.45 3.08 14.90) = 1.023% kept QD2 LEU 73 - HN LEU 31 5.50 +/- 0.32 2.657% * 15.9396% (0.78 1.55 3.32) = 0.688% QG1 VAL 41 - HN LEU 31 6.43 +/- 0.25 0.799% * 0.0432% (0.16 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 31 18.65 +/- 0.36 0.001% * 0.2443% (0.92 0.02 0.02) = 0.000% QD2 LEU 73 - HN PHE 55 15.92 +/- 1.12 0.003% * 0.1004% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 22.05 +/- 1.36 0.000% * 0.1693% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 19.84 +/- 0.51 0.001% * 0.0826% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 23.40 +/- 0.76 0.000% * 0.0826% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 20.49 +/- 0.35 0.001% * 0.0211% (0.08 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 2 structures by 0.09 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.9, residual support = 232.5: QD2 LEU 31 - HN LEU 31 2.39 +/- 0.31 99.654% * 97.7521% (0.18 6.90 232.48) = 99.995% kept QG2 VAL 43 - HN LEU 31 6.72 +/- 0.55 0.344% * 1.4180% (0.92 0.02 0.02) = 0.005% QG2 VAL 43 - HN PHE 55 14.87 +/- 0.49 0.002% * 0.6918% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 18.62 +/- 0.69 0.001% * 0.1381% (0.09 0.02 0.02) = 0.000% Distance limit 3.78 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 = 2.09, residual support = 3.31: QD1 LEU 73 - HN LEU 31 3.46 +/- 0.22 97.667% * 91.1646% (0.60 2.09 3.32) = 99.977% kept QD2 LEU 80 - HN LEU 31 8.26 +/- 0.48 0.611% * 1.3001% (0.90 0.02 0.02) = 0.009% QG1 VAL 83 - HN LEU 31 7.77 +/- 0.45 0.889% * 0.8715% (0.60 0.02 0.02) = 0.009% QD2 LEU 115 - HN PHE 55 8.14 +/- 0.22 0.626% * 0.6217% (0.43 0.02 0.24) = 0.004% QD1 LEU 63 - HN PHE 55 10.72 +/- 0.71 0.129% * 0.4251% (0.29 0.02 0.02) = 0.001% QD1 LEU 104 - HN LEU 31 13.75 +/- 0.60 0.028% * 1.3352% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 31 13.79 +/- 0.78 0.027% * 0.8715% (0.60 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 31 19.62 +/- 0.81 0.003% * 1.2744% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - HN PHE 55 17.71 +/- 0.69 0.006% * 0.6342% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 17.29 +/- 0.69 0.007% * 0.4251% (0.29 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 18.19 +/- 0.64 0.005% * 0.4251% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 19.86 +/- 0.44 0.003% * 0.6514% (0.45 0.02 0.02) = 0.000% Distance limit 4.54 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 = 8.0, residual support = 51.9: HB3 GLN 30 - HN LEU 31 2.65 +/- 0.17 94.005% * 97.9512% (0.68 8.00 51.90) = 99.996% kept HB ILE 56 - HN PHE 55 4.26 +/- 0.20 5.785% * 0.0618% (0.17 0.02 14.90) = 0.004% HB3 PRO 58 - HN PHE 55 8.38 +/- 0.50 0.101% * 0.1613% (0.44 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 9.86 +/- 1.96 0.085% * 0.1427% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.53 +/- 0.21 0.006% * 0.1774% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 14.97 +/- 2.44 0.005% * 0.1266% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 12.14 +/- 0.48 0.011% * 0.0520% (0.14 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 20.71 +/- 3.55 0.001% * 0.1910% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 21.60 +/- 1.03 0.000% * 0.2926% (0.81 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 23.97 +/- 0.59 0.000% * 0.3306% (0.91 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.60 +/- 0.35 0.002% * 0.0254% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 21.69 +/- 0.57 0.000% * 0.1266% (0.35 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 23.14 +/- 0.53 0.000% * 0.1195% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 24.60 +/- 2.28 0.000% * 0.0618% (0.17 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 31.45 +/- 3.52 0.000% * 0.0932% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 30.98 +/- 0.52 0.000% * 0.0866% (0.24 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.519, support = 6.38, residual support = 47.4: HG2 GLN 30 - HN LEU 31 4.68 +/- 0.26 66.676% * 75.9578% (0.49 7.14 51.90) = 86.523% kept HB3 ASN 28 - HN LEU 31 5.30 +/- 0.37 33.276% * 23.7061% (0.71 1.53 18.58) = 13.477% kept QE LYS+ 121 - HN PHE 55 17.14 +/- 0.95 0.029% * 0.0267% (0.06 0.02 0.02) = 0.000% QE LYS+ 121 - HN LEU 31 20.72 +/- 2.41 0.014% * 0.0548% (0.13 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 23.51 +/- 0.93 0.004% * 0.1038% (0.24 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 27.76 +/- 0.66 0.002% * 0.1508% (0.35 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.19 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.42, residual support = 51.9: O HA GLN 30 - HN LEU 31 3.62 +/- 0.03 86.094% * 96.6765% (0.64 6.42 51.90) = 99.985% kept HB2 CYS 53 - HN PHE 55 5.12 +/- 0.08 10.669% * 0.0595% (0.13 0.02 0.02) = 0.008% HD3 PRO 52 - HN PHE 55 6.55 +/- 0.17 2.466% * 0.1635% (0.35 0.02 0.72) = 0.005% HB THR 39 - HN LEU 31 8.94 +/- 0.43 0.398% * 0.3185% (0.68 0.02 0.02) = 0.002% HB3 SER 37 - HN LEU 31 10.00 +/- 0.48 0.200% * 0.2483% (0.53 0.02 0.02) = 0.001% QB SER 13 - HN LEU 31 14.48 +/- 2.84 0.068% * 0.3352% (0.71 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 31 12.99 +/- 1.11 0.045% * 0.4299% (0.91 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 13.28 +/- 0.38 0.036% * 0.0476% (0.10 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 17.93 +/- 0.49 0.006% * 0.2483% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 16.43 +/- 0.49 0.010% * 0.1211% (0.26 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 21.67 +/- 1.07 0.002% * 0.1219% (0.26 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 26.36 +/- 1.56 0.001% * 0.3352% (0.71 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 21.38 +/- 0.76 0.002% * 0.0976% (0.21 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 24.77 +/- 0.96 0.001% * 0.2097% (0.44 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 24.70 +/- 1.14 0.001% * 0.1635% (0.35 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 25.80 +/- 0.75 0.001% * 0.1554% (0.33 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 25.65 +/- 0.60 0.001% * 0.1470% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 28.99 +/- 0.58 0.000% * 0.1211% (0.26 0.02 0.02) = 0.000% Distance limit 3.92 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 = 6.4, residual support = 160.9: O HA ARG+ 54 - HN ARG+ 54 2.74 +/- 0.03 99.886% * 96.9396% (0.61 6.40 160.93) = 100.000% kept HA LEU 115 - HN ASP- 62 9.44 +/- 0.61 0.065% * 0.0875% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ARG+ 54 13.10 +/- 0.52 0.009% * 0.4674% (0.94 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 11.08 +/- 0.74 0.025% * 0.0567% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 15.68 +/- 0.44 0.003% * 0.3031% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 14.00 +/- 0.56 0.006% * 0.0567% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 15.88 +/- 0.93 0.003% * 0.0461% (0.09 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 18.67 +/- 0.55 0.001% * 0.0829% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 24.92 +/- 0.75 0.000% * 0.4685% (0.95 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 18.86 +/- 1.16 0.001% * 0.0820% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 26.87 +/- 0.70 0.000% * 0.4431% (0.89 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 21.68 +/- 0.48 0.000% * 0.0877% (0.18 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 28.78 +/- 1.80 0.000% * 0.3751% (0.76 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 24.61 +/- 0.70 0.000% * 0.1446% (0.29 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 27.07 +/- 0.70 0.000% * 0.2465% (0.50 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 23.23 +/- 1.58 0.000% * 0.0702% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 21.67 +/- 0.46 0.000% * 0.0271% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 23.82 +/- 0.94 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% Distance limit 3.37 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 = 4.1, residual support = 77.5: O HB2 TRP 49 - HN TRP 49 3.57 +/- 0.13 99.892% * 98.1302% (0.98 4.10 77.46) = 99.999% kept HA2 GLY 109 - HN TRP 49 12.84 +/- 1.09 0.055% * 0.4376% (0.90 0.02 0.02) = 0.000% HA ALA 84 - HN TRP 49 12.80 +/- 0.51 0.050% * 0.4837% (0.99 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 23.20 +/- 0.42 0.001% * 0.4616% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 23.88 +/- 0.44 0.001% * 0.4869% (1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1001 (0.37, 11.10, 134.86 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.55, residual support = 14.9: QB ALA 47 - HE1 TRP 49 3.25 +/- 0.74 99.987% * 98.5650% (1.00 2.55 14.88) = 100.000% kept QG1 VAL 42 - HE1 TRP 49 16.68 +/- 1.39 0.007% * 0.7486% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HE1 TRP 49 19.29 +/- 2.41 0.003% * 0.5328% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 18.82 +/- 1.64 0.003% * 0.1535% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1002 (0.37, 6.63, 116.57 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.77, residual support = 14.9: QB ALA 47 - HN TRP 49 2.48 +/- 0.17 99.997% * 99.0272% (1.00 3.77 14.88) = 100.000% kept QG1 VAL 42 - HN TRP 49 15.94 +/- 0.58 0.002% * 0.5075% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 17.72 +/- 0.66 0.001% * 0.3612% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 17.20 +/- 0.65 0.001% * 0.1041% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.872, support = 0.0199, residual support = 0.0199: HB2 CYS 53 - HN ALA 47 4.90 +/- 0.43 91.059% * 22.3733% (0.90 0.02 0.02) = 95.404% kept HD3 PRO 52 - HN ALA 47 7.84 +/- 1.30 8.232% * 10.2560% (0.41 0.02 0.02) = 3.954% kept HD2 PRO 58 - HN ALA 47 11.82 +/- 0.48 0.527% * 19.9760% (0.80 0.02 0.02) = 0.493% HA VAL 83 - HN ALA 47 14.35 +/- 0.55 0.160% * 18.1153% (0.73 0.02 0.02) = 0.136% HA GLN 30 - HN ALA 47 20.74 +/- 0.44 0.018% * 12.1430% (0.49 0.02 0.02) = 0.010% HA GLU- 100 - HN ALA 47 26.37 +/- 0.49 0.004% * 17.1363% (0.69 0.02 0.02) = 0.003% Distance limit 4.23 A violated in 11 structures by 0.61 A, eliminated. Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 35.0: O HB2 ASP- 44 - HN ASP- 44 3.02 +/- 0.26 98.893% * 96.4610% (0.87 3.03 34.98) = 99.994% kept HB3 PHE 72 - HN ASP- 44 6.94 +/- 0.79 1.024% * 0.5611% (0.76 0.02 0.02) = 0.006% QG GLU- 15 - HN ASP- 44 12.89 +/- 1.41 0.023% * 0.6945% (0.95 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 44 12.55 +/- 0.64 0.023% * 0.5043% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 15.08 +/- 2.04 0.013% * 0.6132% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 14.94 +/- 0.92 0.008% * 0.2504% (0.34 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 13.97 +/- 0.74 0.012% * 0.1286% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 21.33 +/- 3.08 0.002% * 0.6584% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 19.03 +/- 0.50 0.002% * 0.1286% (0.18 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.05 A, kept. Peak 1005 (1.70, 8.78, 123.55 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 2.73, residual support = 7.25: HB2 LEU 73 - HN ASP- 44 4.14 +/- 0.31 97.669% * 95.6574% (0.87 2.73 7.25) = 99.990% kept QG1 ILE 56 - HN ASP- 44 9.53 +/- 0.28 0.737% * 0.4899% (0.61 0.02 0.02) = 0.004% QD LYS+ 106 - HN ASP- 44 11.06 +/- 1.08 0.375% * 0.7917% (0.98 0.02 0.02) = 0.003% HB3 MET 92 - HN ASP- 44 12.46 +/- 0.43 0.146% * 0.5865% (0.73 0.02 0.02) = 0.001% HB ILE 89 - HN ASP- 44 9.81 +/- 0.43 0.618% * 0.1246% (0.15 0.02 0.02) = 0.001% HG3 PRO 93 - HN ASP- 44 11.12 +/- 0.56 0.292% * 0.2493% (0.31 0.02 0.02) = 0.001% QD LYS+ 99 - HN ASP- 44 14.62 +/- 0.36 0.055% * 0.8006% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ASP- 44 14.81 +/- 0.73 0.054% * 0.3932% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ASP- 44 18.85 +/- 0.57 0.012% * 0.4899% (0.61 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 16.18 +/- 0.97 0.033% * 0.1415% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 19.87 +/- 0.83 0.009% * 0.2755% (0.34 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.03 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.519, support = 1.25, residual support = 6.14: HB2 LYS+ 74 - HN ASP- 44 5.68 +/- 0.35 44.214% * 63.0500% (0.65 1.22 6.15) = 65.346% kept HD3 LYS+ 74 - HN ASP- 44 5.62 +/- 0.82 50.345% * 29.2149% (0.28 1.32 6.15) = 34.478% kept QG2 THR 26 - HN ASP- 44 8.14 +/- 0.27 4.669% * 1.4301% (0.90 0.02 0.02) = 0.157% HG2 LYS+ 65 - HN ASP- 44 14.23 +/- 1.15 0.188% * 1.5085% (0.95 0.02 0.02) = 0.007% QD LYS+ 66 - HN ASP- 44 15.49 +/- 0.91 0.107% * 1.4301% (0.90 0.02 0.02) = 0.004% HG LEU 104 - HN ASP- 44 13.58 +/- 0.50 0.218% * 0.6556% (0.41 0.02 0.02) = 0.003% HD2 LYS+ 121 - HN ASP- 44 16.70 +/- 1.26 0.081% * 1.5631% (0.98 0.02 0.02) = 0.003% HB3 LYS+ 121 - HN ASP- 44 15.90 +/- 1.12 0.089% * 0.6556% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN ASP- 44 15.86 +/- 0.68 0.088% * 0.4922% (0.31 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 4 structures by 0.40 A, kept. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.36, residual support = 35.0: O HB3 ASP- 44 - HN ASP- 44 3.25 +/- 0.52 98.296% * 95.3506% (0.99 3.36 34.98) = 99.991% kept HG LEU 98 - HN ASP- 44 8.74 +/- 0.46 0.375% * 0.5423% (0.95 0.02 0.02) = 0.002% HB3 PRO 93 - HN ASP- 44 8.96 +/- 0.66 0.368% * 0.4789% (0.84 0.02 0.02) = 0.002% HB3 LEU 80 - HN ASP- 44 8.98 +/- 0.64 0.299% * 0.4973% (0.87 0.02 0.02) = 0.002% HB2 LEU 63 - HN ASP- 44 9.63 +/- 0.69 0.227% * 0.5423% (0.95 0.02 0.02) = 0.001% QB ALA 84 - HN ASP- 44 9.60 +/- 0.57 0.198% * 0.4973% (0.87 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 10.55 +/- 0.52 0.126% * 0.4163% (0.73 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN ASP- 44 11.80 +/- 0.79 0.077% * 0.1594% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 17.19 +/- 0.68 0.007% * 0.3709% (0.65 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 18.81 +/- 1.25 0.004% * 0.5682% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 15.80 +/- 0.48 0.010% * 0.2152% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 19.00 +/- 0.39 0.003% * 0.1594% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 17.95 +/- 0.82 0.005% * 0.0885% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 18.49 +/- 0.27 0.004% * 0.1135% (0.20 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.15 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 4.33 +/- 0.15 78.353% * 97.7607% (0.90 4.17 15.24) = 99.865% kept QG2 VAL 18 - HN ASP- 44 6.22 +/- 0.80 11.335% * 0.5216% (1.00 0.02 0.02) = 0.077% QG2 THR 46 - HN ASP- 44 6.66 +/- 0.45 6.634% * 0.5181% (0.99 0.02 0.02) = 0.045% QD1 ILE 19 - HN ASP- 44 8.87 +/- 0.36 1.086% * 0.3995% (0.76 0.02 0.02) = 0.006% QG1 VAL 41 - HN ASP- 44 9.11 +/- 0.32 0.932% * 0.3796% (0.73 0.02 0.02) = 0.005% HG LEU 31 - HN ASP- 44 8.42 +/- 0.57 1.553% * 0.1034% (0.20 0.02 0.02) = 0.002% QD2 LEU 104 - HN ASP- 44 13.09 +/- 0.35 0.106% * 0.3171% (0.61 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.26 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.7, residual support = 15.2: QG2 VAL 43 - HN ASP- 44 2.72 +/- 0.27 97.442% * 99.0017% (0.65 3.70 15.24) = 99.990% kept QD2 LEU 31 - HN ASP- 44 6.16 +/- 0.49 0.956% * 0.6315% (0.76 0.02 0.02) = 0.006% QG2 VAL 83 - HN ASP- 44 6.17 +/- 0.60 0.995% * 0.2550% (0.31 0.02 0.02) = 0.003% QD1 ILE 89 - HN ASP- 44 6.65 +/- 0.60 0.606% * 0.1118% (0.14 0.02 0.02) = 0.001% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.84, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.524, support = 0.02, residual support = 0.02: HA PHE 45 - HN VAL 43 8.32 +/- 0.15 96.055% * 36.5033% (0.53 0.02 0.02) = 96.956% kept HA THR 23 - HN VAL 43 15.14 +/- 0.53 2.706% * 21.4145% (0.31 0.02 0.02) = 1.602% kept HA ASP- 78 - HN VAL 43 17.22 +/- 0.55 1.239% * 42.0822% (0.61 0.02 0.02) = 1.442% kept Distance limit 4.39 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 4.36 +/- 0.11 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.03 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 2.39 +/- 0.48 99.839% * 97.4132% (0.97 2.96 16.41) = 99.999% kept HB VAL 70 - HN VAL 43 9.18 +/- 0.48 0.062% * 0.6123% (0.90 0.02 0.02) = 0.000% HB2 ASP- 105 - HN VAL 43 9.45 +/- 0.41 0.072% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 13.48 +/- 0.82 0.008% * 0.5702% (0.84 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.46 +/- 0.85 0.009% * 0.3865% (0.57 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 14.11 +/- 0.78 0.009% * 0.3323% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 16.95 +/- 0.28 0.002% * 0.4957% (0.73 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1013 (1.76, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.24, residual support = 60.2: O HB VAL 43 - HN VAL 43 2.87 +/- 0.22 99.908% * 98.9804% (0.87 4.24 60.15) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 10.32 +/- 0.71 0.056% * 0.4113% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 11.48 +/- 0.53 0.027% * 0.0943% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 17.18 +/- 0.71 0.002% * 0.4310% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 14.95 +/- 0.45 0.006% * 0.0830% (0.15 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1014 (1.37, 9.16, 125.94 ppm): 15 chemical-shift based assignments, quality = 0.792, support = 5.03, residual support = 35.5: HB VAL 42 - HN VAL 43 4.45 +/- 0.13 47.132% * 76.4140% (0.84 5.49 39.86) = 88.450% kept HG LEU 98 - HN VAL 43 4.73 +/- 0.58 35.502% * 11.7616% (0.49 1.45 0.44) = 10.255% kept HB3 ASP- 44 - HN VAL 43 6.38 +/- 0.20 5.506% * 9.2453% (0.25 2.22 15.24) = 1.250% kept HB3 LEU 73 - HN VAL 43 7.81 +/- 0.77 2.896% * 0.2990% (0.90 0.02 7.90) = 0.021% HG3 LYS+ 106 - HN VAL 43 8.39 +/- 0.77 1.261% * 0.3326% (1.00 0.02 0.02) = 0.010% QB LEU 98 - HN VAL 43 6.21 +/- 0.48 6.476% * 0.0584% (0.18 0.02 0.44) = 0.009% HB3 PRO 93 - HN VAL 43 10.83 +/- 0.67 0.242% * 0.2156% (0.65 0.02 0.02) = 0.001% HB2 LEU 63 - HN VAL 43 9.24 +/- 0.59 0.637% * 0.0584% (0.18 0.02 0.02) = 0.001% QB ALA 84 - HN VAL 43 11.43 +/- 0.53 0.171% * 0.2022% (0.61 0.02 0.02) = 0.001% HG3 LYS+ 33 - HN VAL 43 13.39 +/- 0.67 0.063% * 0.2548% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 43 13.87 +/- 0.92 0.052% * 0.3077% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 15.80 +/- 0.80 0.025% * 0.2784% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 18.75 +/- 0.44 0.008% * 0.3217% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 16.56 +/- 1.29 0.020% * 0.1251% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 19.80 +/- 1.20 0.006% * 0.1251% (0.38 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1015 (0.75, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 5.21, residual support = 60.2: QG1 VAL 43 - HN VAL 43 2.27 +/- 0.29 99.496% * 98.1978% (0.90 5.21 60.15) = 99.998% kept QG1 VAL 41 - HN VAL 43 6.50 +/- 0.46 0.306% * 0.3055% (0.73 0.02 1.74) = 0.001% QG2 VAL 18 - HN VAL 43 8.02 +/- 0.72 0.077% * 0.4198% (1.00 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 10.15 +/- 0.44 0.015% * 0.4170% (0.99 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 9.45 +/- 0.35 0.025% * 0.2552% (0.61 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 8.09 +/- 0.51 0.069% * 0.0833% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 10.76 +/- 0.39 0.011% * 0.3215% (0.76 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.689, support = 1.95, residual support = 1.63: QG2 VAL 41 - HN VAL 43 4.82 +/- 0.40 26.546% * 84.5102% (0.73 2.30 1.74) = 82.567% kept QD2 LEU 98 - HN VAL 43 4.14 +/- 0.76 59.869% * 7.1466% (0.53 0.27 0.44) = 15.747% kept QD1 LEU 73 - HN VAL 43 6.01 +/- 0.54 6.963% * 6.0313% (0.45 0.27 7.90) = 1.546% kept QD1 LEU 63 - HN VAL 43 6.68 +/- 0.43 4.251% * 0.4538% (0.45 0.02 0.02) = 0.071% QD2 LEU 63 - HN VAL 43 7.90 +/- 0.59 1.686% * 0.9921% (0.98 0.02 0.02) = 0.062% QD1 LEU 80 - HN VAL 43 10.86 +/- 1.33 0.261% * 0.5325% (0.53 0.02 0.02) = 0.005% QD2 LEU 80 - HN VAL 43 10.32 +/- 0.70 0.301% * 0.1562% (0.15 0.02 0.02) = 0.002% QD2 LEU 115 - HN VAL 43 12.17 +/- 0.73 0.122% * 0.1773% (0.18 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.03 A, kept. Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 39.9: QG1 VAL 42 - HN VAL 43 2.87 +/- 0.28 99.824% * 99.2460% (0.97 5.14 39.86) = 100.000% kept QB ALA 64 - HN VAL 43 8.52 +/- 0.45 0.160% * 0.0793% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 12.94 +/- 0.27 0.013% * 0.3996% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 17.91 +/- 1.44 0.002% * 0.2751% (0.69 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.812, support = 0.02, residual support = 0.02: QD2 LEU 31 - HN VAL 43 5.71 +/- 0.57 66.657% * 27.6841% (0.73 0.02 0.02) = 60.634% kept QD1 ILE 89 - HN VAL 43 7.22 +/- 0.53 18.583% * 34.1913% (0.90 0.02 0.02) = 20.877% kept QG2 VAL 83 - HN VAL 43 7.61 +/- 0.70 14.760% * 38.1246% (1.00 0.02 0.02) = 18.489% kept Distance limit 3.89 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.662, support = 4.09, residual support = 13.9: HB VAL 41 - HN VAL 42 4.10 +/- 0.27 14.565% * 87.6972% (0.97 5.12 20.51) = 59.182% kept HB2 LEU 71 - HN VAL 42 2.94 +/- 0.27 85.223% * 10.3363% (0.22 2.61 4.22) = 40.816% kept HG12 ILE 103 - HN VAL 42 9.88 +/- 0.37 0.062% * 0.3553% (1.00 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 42 11.45 +/- 0.50 0.026% * 0.2967% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 42 11.72 +/- 0.68 0.025% * 0.1212% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HN VAL 42 10.57 +/- 0.36 0.042% * 0.0548% (0.15 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.82 +/- 0.29 0.021% * 0.0703% (0.20 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 12.62 +/- 0.30 0.015% * 0.0886% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 12.86 +/- 1.40 0.015% * 0.0791% (0.22 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 16.93 +/- 1.27 0.003% * 0.3186% (0.90 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 16.41 +/- 0.58 0.003% * 0.2011% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 20.67 +/- 1.45 0.001% * 0.3186% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 20.77 +/- 1.14 0.001% * 0.0622% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 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 = 5.46, residual support = 84.0: O HB VAL 42 - HN VAL 42 2.44 +/- 0.08 98.509% * 97.0290% (0.98 5.46 83.96) = 99.998% kept QB LEU 98 - HN VAL 42 5.94 +/- 0.35 0.523% * 0.2052% (0.57 0.02 0.68) = 0.001% HB3 LEU 73 - HN VAL 42 6.84 +/- 0.52 0.236% * 0.3428% (0.95 0.02 4.64) = 0.001% HG LEU 98 - HN VAL 42 5.81 +/- 0.62 0.663% * 0.0490% (0.14 0.02 0.68) = 0.000% HG3 LYS+ 33 - HN VAL 42 9.59 +/- 0.58 0.028% * 0.3616% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.41 +/- 0.73 0.011% * 0.2770% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 11.00 +/- 0.78 0.013% * 0.1119% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 14.20 +/- 0.99 0.003% * 0.3345% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 14.56 +/- 0.52 0.002% * 0.3552% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 17.14 +/- 1.32 0.001% * 0.3027% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 15.64 +/- 2.20 0.003% * 0.1008% (0.28 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 14.21 +/- 0.58 0.003% * 0.0807% (0.22 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 14.07 +/- 0.58 0.003% * 0.0717% (0.20 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 14.10 +/- 0.70 0.003% * 0.0635% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 21.49 +/- 0.40 0.000% * 0.3144% (0.87 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.891, residual support = 1.33: QD1 LEU 40 - HN VAL 42 4.22 +/- 0.60 97.112% * 97.1382% (0.98 0.89 1.33) = 99.946% kept QD2 LEU 67 - HN VAL 42 8.96 +/- 1.11 2.801% * 1.7799% (0.80 0.02 0.02) = 0.053% QG1 VAL 108 - HN VAL 42 14.16 +/- 0.26 0.086% * 1.0819% (0.49 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.20 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.842, support = 4.57, residual support = 33.7: QG1 VAL 43 - HN VAL 42 3.87 +/- 0.21 65.223% * 49.1524% (0.90 4.22 39.86) = 68.002% kept QG1 VAL 41 - HN VAL 42 4.40 +/- 0.05 30.204% * 49.9240% (0.73 5.30 20.51) = 31.986% kept QG2 VAL 18 - HN VAL 42 7.85 +/- 0.50 1.034% * 0.2590% (1.00 0.02 0.02) = 0.006% HG LEU 31 - HN VAL 42 6.81 +/- 0.83 2.676% * 0.0514% (0.20 0.02 0.02) = 0.003% QD1 ILE 19 - HN VAL 42 8.92 +/- 0.60 0.491% * 0.1984% (0.76 0.02 0.02) = 0.002% QD2 LEU 104 - HN VAL 42 9.55 +/- 0.36 0.300% * 0.1575% (0.61 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.07 +/- 0.40 0.072% * 0.2573% (0.99 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 1023 (0.56, 8.95, 126.35 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 5.8, residual support = 20.5: QG2 VAL 41 - HN VAL 42 2.92 +/- 0.19 87.818% * 98.4777% (0.73 5.81 20.51) = 99.967% kept QD2 LEU 98 - HN VAL 42 4.74 +/- 0.60 6.428% * 0.2458% (0.53 0.02 0.68) = 0.018% QD1 LEU 73 - HN VAL 42 4.72 +/- 0.28 5.070% * 0.2095% (0.45 0.02 4.64) = 0.012% QD2 LEU 63 - HN VAL 42 8.17 +/- 0.68 0.247% * 0.4579% (0.98 0.02 0.02) = 0.001% QD1 LEU 63 - HN VAL 42 7.66 +/- 0.63 0.376% * 0.2095% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HN VAL 42 11.96 +/- 1.37 0.023% * 0.2458% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 11.29 +/- 0.68 0.029% * 0.0721% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 13.72 +/- 0.69 0.010% * 0.0818% (0.18 0.02 0.02) = 0.000% Distance limit 3.31 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 = 5.4, residual support = 84.0: QG1 VAL 42 - HN VAL 42 3.65 +/- 0.09 99.981% * 99.2529% (0.87 5.40 83.96) = 100.000% kept QB ALA 47 - HN VAL 42 15.77 +/- 0.25 0.016% * 0.3241% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 20.44 +/- 1.45 0.004% * 0.4231% (1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.597, support = 5.25, residual support = 82.2: QG2 VAL 42 - HN VAL 42 3.11 +/- 0.15 73.693% * 94.0390% (0.61 5.33 83.96) = 97.906% kept QG2 VAL 70 - HN VAL 42 3.77 +/- 0.32 25.990% * 5.7001% (0.14 1.45 1.38) = 2.093% kept QG2 VAL 75 - HN VAL 42 7.89 +/- 0.56 0.317% * 0.2609% (0.45 0.02 0.02) = 0.001% Distance limit 3.52 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 = 4.3, residual support = 71.9: O HB VAL 41 - HN VAL 41 2.83 +/- 0.22 95.726% * 97.0578% (0.90 4.30 71.95) = 99.986% kept HB2 LEU 71 - HN VAL 41 5.09 +/- 0.44 3.842% * 0.3052% (0.61 0.02 3.91) = 0.013% HG12 ILE 103 - HN VAL 41 8.07 +/- 0.31 0.206% * 0.3846% (0.76 0.02 0.02) = 0.001% QB LYS+ 102 - HN VAL 41 8.46 +/- 1.00 0.200% * 0.3846% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 41 12.54 +/- 0.32 0.014% * 0.4988% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 14.85 +/- 0.31 0.005% * 0.3255% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 17.10 +/- 1.28 0.002% * 0.2449% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 19.32 +/- 0.47 0.001% * 0.4760% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 16.53 +/- 0.76 0.003% * 0.0776% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 23.48 +/- 1.43 0.000% * 0.2449% (0.49 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1027 (1.43, 9.02, 128.16 ppm): 13 chemical-shift based assignments, quality = 0.175, support = 3.77, residual support = 20.3: HG LEU 40 - HN VAL 41 3.36 +/- 0.82 98.102% * 80.6010% (0.18 3.78 20.34) = 99.961% kept HG LEU 73 - HN VAL 41 8.28 +/- 0.73 1.057% * 1.4787% (0.61 0.02 0.02) = 0.020% HB3 LEU 67 - HN VAL 41 10.13 +/- 1.82 0.379% * 2.3062% (0.95 0.02 0.02) = 0.011% HG2 LYS+ 102 - HN VAL 41 10.03 +/- 1.15 0.255% * 1.1867% (0.49 0.02 0.02) = 0.004% HG12 ILE 19 - HN VAL 41 13.82 +/- 0.77 0.039% * 2.1864% (0.90 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 41 14.08 +/- 0.63 0.038% * 1.9521% (0.80 0.02 0.02) = 0.001% QB ALA 61 - HN VAL 41 14.73 +/- 0.39 0.026% * 2.4325% (1.00 0.02 0.02) = 0.001% HG LEU 80 - HN VAL 41 16.40 +/- 1.32 0.016% * 2.3527% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 41 14.81 +/- 2.14 0.035% * 0.8316% (0.34 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 41 17.25 +/- 0.27 0.010% * 2.3062% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 41 15.32 +/- 0.73 0.022% * 0.7525% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 41 17.07 +/- 0.63 0.011% * 1.1867% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 41 16.92 +/- 1.14 0.011% * 0.4270% (0.18 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 6 structures by 0.31 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 1.46, residual support = 8.98: QB ALA 34 - HN VAL 41 4.06 +/- 0.23 87.387% * 73.5933% (0.90 1.46 9.37) = 95.775% kept QG2 THR 39 - HN VAL 41 5.70 +/- 0.23 12.159% * 23.3116% (0.28 1.49 0.02) = 4.221% kept HG3 LYS+ 38 - HN VAL 41 10.32 +/- 0.56 0.351% * 0.5934% (0.53 0.02 0.02) = 0.003% QG2 ILE 56 - HN VAL 41 14.52 +/- 0.52 0.044% * 0.8190% (0.73 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 41 17.44 +/- 0.24 0.014% * 1.1179% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 15.36 +/- 0.51 0.032% * 0.2511% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 18.11 +/- 1.27 0.013% * 0.3136% (0.28 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.01 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.55, residual support = 20.3: QD2 LEU 40 - HN VAL 41 2.55 +/- 0.55 98.915% * 97.7694% (0.92 4.55 20.34) = 99.996% kept QD2 LEU 71 - HN VAL 41 7.02 +/- 0.39 0.470% * 0.3012% (0.65 0.02 3.91) = 0.001% QD1 LEU 67 - HN VAL 41 8.09 +/- 1.02 0.265% * 0.4405% (0.95 0.02 0.02) = 0.001% QG2 ILE 103 - HN VAL 41 8.08 +/- 0.27 0.175% * 0.4616% (0.99 0.02 0.02) = 0.001% QD1 ILE 103 - HN VAL 41 8.30 +/- 0.36 0.159% * 0.2450% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 16.20 +/- 0.69 0.003% * 0.4646% (1.00 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 13.81 +/- 0.96 0.008% * 0.1588% (0.34 0.02 0.02) = 0.000% QG2 ILE 119 - HN VAL 41 13.98 +/- 0.71 0.006% * 0.1588% (0.34 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1030 (0.76, 9.02, 128.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 72.0: QG1 VAL 41 - HN VAL 41 1.97 +/- 0.12 99.674% * 98.1962% (1.00 4.51 71.95) = 99.999% kept QG1 VAL 43 - HN VAL 41 5.71 +/- 0.17 0.180% * 0.4120% (0.95 0.02 1.74) = 0.001% QD2 LEU 73 - HN VAL 41 7.36 +/- 0.62 0.043% * 0.1953% (0.45 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 41 6.62 +/- 0.33 0.077% * 0.0862% (0.20 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 41 8.56 +/- 0.87 0.019% * 0.2642% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 11.14 +/- 0.46 0.003% * 0.3329% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 11.95 +/- 0.71 0.002% * 0.1344% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.41 +/- 0.39 0.000% * 0.2818% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 15.43 +/- 0.35 0.000% * 0.0970% (0.22 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.693, support = 4.03, residual support = 65.0: QG2 VAL 41 - HN VAL 41 3.77 +/- 0.08 64.505% * 71.4329% (0.73 4.38 71.95) = 83.299% kept QD2 LEU 98 - HN VAL 41 4.25 +/- 0.42 33.776% * 27.3389% (0.53 2.31 30.54) = 16.693% kept QD1 LEU 73 - HN VAL 41 7.55 +/- 0.44 1.038% * 0.2015% (0.45 0.02 0.02) = 0.004% QD2 LEU 63 - HN VAL 41 9.33 +/- 0.71 0.314% * 0.4406% (0.98 0.02 0.02) = 0.002% QD1 LEU 63 - HN VAL 41 9.35 +/- 0.61 0.304% * 0.2015% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HN VAL 41 14.64 +/- 1.17 0.021% * 0.2365% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 13.84 +/- 0.63 0.027% * 0.0694% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 15.22 +/- 0.65 0.016% * 0.0787% (0.18 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1032 (0.21, 9.02, 128.16 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 2.71, residual support = 2.71: QG2 VAL 70 - HN VAL 41 4.30 +/- 0.24 99.426% * 98.4454% (0.18 2.71 2.71) = 99.991% kept QG2 THR 118 - HN VAL 41 10.30 +/- 0.40 0.574% * 1.5546% (0.38 0.02 0.02) = 0.009% Distance limit 4.68 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 2.91 +/- 0.43 99.126% * 90.5299% (0.28 1.50 32.72) = 99.961% kept HB2 SER 37 - HN LEU 40 6.79 +/- 0.34 0.839% * 4.0076% (0.92 0.02 0.02) = 0.037% HA1 GLY 16 - HN LEU 40 11.64 +/- 1.59 0.033% * 4.2554% (0.98 0.02 0.02) = 0.002% HA GLN 116 - HN LEU 40 19.44 +/- 0.82 0.001% * 1.2071% (0.28 0.02 0.02) = 0.000% Distance limit 4.40 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 = 3.89, residual support = 23.4: HB THR 39 - HN LEU 40 3.74 +/- 0.12 96.608% * 94.9456% (0.41 3.89 23.40) = 99.987% kept HB3 SER 37 - HN LEU 40 6.62 +/- 0.14 3.257% * 0.3298% (0.28 0.02 0.02) = 0.012% HA GLN 30 - HN LEU 40 11.92 +/- 0.27 0.094% * 1.1221% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN LEU 40 15.12 +/- 2.27 0.034% * 0.5318% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 22.46 +/- 1.05 0.002% * 0.9065% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 23.78 +/- 0.96 0.001% * 0.6716% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 22.20 +/- 0.65 0.002% * 0.3298% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 28.37 +/- 1.06 0.001% * 1.1627% (0.98 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.99, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.08, residual support = 14.6: QE LYS+ 99 - HN LEU 40 4.11 +/- 0.39 98.252% * 90.0967% (0.57 1.08 14.60) = 99.971% kept HB2 PHE 97 - HN LEU 40 10.20 +/- 0.25 0.482% * 2.8532% (0.97 0.02 1.45) = 0.016% QE LYS+ 38 - HN LEU 40 9.19 +/- 0.55 1.065% * 0.9125% (0.31 0.02 0.02) = 0.011% HB3 TRP 27 - HN LEU 40 15.84 +/- 0.71 0.036% * 2.8980% (0.98 0.02 0.02) = 0.001% QE LYS+ 106 - HN LEU 40 15.13 +/- 0.85 0.047% * 1.6738% (0.57 0.02 0.02) = 0.001% QE LYS+ 102 - HN LEU 40 13.49 +/- 0.85 0.087% * 0.4562% (0.15 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 40 16.20 +/- 0.66 0.030% * 1.1096% (0.38 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.02 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.74, residual support = 101.5: O HB2 LEU 40 - HN LEU 40 2.29 +/- 0.14 99.994% * 98.8380% (0.97 4.74 101.48) = 100.000% kept HB3 MET 96 - HN LEU 40 13.30 +/- 0.40 0.003% * 0.3989% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 16.04 +/- 1.69 0.001% * 0.2795% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 14.45 +/- 1.32 0.002% * 0.0962% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 22.41 +/- 2.57 0.000% * 0.1937% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 26.79 +/- 0.90 0.000% * 0.1937% (0.45 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.633, support = 5.05, residual support = 101.5: O HB3 LEU 40 - HN LEU 40 2.61 +/- 0.16 94.640% * 35.6259% (0.61 4.98 101.48) = 91.564% kept HG LEU 40 - HN LEU 40 4.35 +/- 0.14 4.915% * 63.1904% (0.92 5.81 101.48) = 8.435% kept HG LEU 67 - HN LEU 40 8.32 +/- 1.19 0.139% * 0.2311% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 7.92 +/- 1.62 0.248% * 0.0364% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 9.86 +/- 0.51 0.034% * 0.1057% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 12.83 +/- 1.59 0.009% * 0.1335% (0.57 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 12.53 +/- 0.96 0.010% * 0.0656% (0.28 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 15.05 +/- 1.00 0.003% * 0.1969% (0.84 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 18.35 +/- 1.27 0.001% * 0.2176% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 19.55 +/- 1.17 0.001% * 0.1969% (0.84 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.302, support = 3.59, residual support = 22.5: QG2 THR 39 - HN LEU 40 2.34 +/- 0.26 97.302% * 39.0410% (0.28 3.67 23.40) = 96.059% kept QB ALA 34 - HN LEU 40 4.51 +/- 0.26 2.647% * 58.8565% (0.90 1.71 0.02) = 3.940% kept HG3 LYS+ 38 - HN LEU 40 8.55 +/- 0.12 0.048% * 0.4031% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 40 16.20 +/- 0.70 0.001% * 0.5564% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 19.21 +/- 0.33 0.000% * 0.7594% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.27 +/- 0.40 0.000% * 0.1706% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 21.22 +/- 1.23 0.000% * 0.2130% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.841, support = 1.47, residual support = 31.5: QG1 VAL 70 - HN LEU 40 3.61 +/- 0.51 92.667% * 62.6136% (0.84 1.50 32.72) = 96.160% kept QD1 LEU 71 - HN LEU 40 6.39 +/- 0.81 6.702% * 34.5090% (0.98 0.70 0.02) = 3.833% kept HB3 LEU 104 - HN LEU 40 10.36 +/- 0.31 0.206% * 0.9226% (0.92 0.02 0.02) = 0.003% QD1 LEU 123 - HN LEU 40 11.99 +/- 1.42 0.147% * 0.9797% (0.98 0.02 0.02) = 0.002% QG1 VAL 18 - HN LEU 40 12.32 +/- 1.06 0.084% * 0.7258% (0.73 0.02 0.02) = 0.001% HB3 LEU 63 - HN LEU 40 10.74 +/- 0.72 0.195% * 0.2492% (0.25 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.04 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.542, support = 4.85, residual support = 97.9: QD2 LEU 40 - HN LEU 40 4.06 +/- 0.16 83.786% * 77.4733% (0.53 5.00 101.48) = 96.514% kept QD2 LEU 71 - HN LEU 40 5.76 +/- 0.49 11.455% * 20.3244% (0.98 0.70 0.02) = 3.462% kept QD1 LEU 67 - HN LEU 40 7.03 +/- 0.78 4.348% * 0.3333% (0.57 0.02 0.02) = 0.022% QG2 ILE 103 - HN LEU 40 11.23 +/- 0.30 0.193% * 0.4044% (0.69 0.02 0.02) = 0.001% QD1 ILE 103 - HN LEU 40 11.93 +/- 0.37 0.136% * 0.5434% (0.92 0.02 0.02) = 0.001% QG2 ILE 119 - HN LEU 40 13.58 +/- 0.92 0.069% * 0.4499% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 40 17.80 +/- 0.76 0.013% * 0.4714% (0.80 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.03 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 5.94, residual support = 32.7: QG2 VAL 70 - HN LEU 40 3.87 +/- 0.29 100.000% *100.0000% (0.57 5.94 32.72) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.233, support = 1.95, residual support = 10.1: HA ALA 34 - HN THR 39 2.56 +/- 0.18 99.488% * 20.7812% (0.22 1.95 10.24) = 98.190% kept HA GLU- 36 - HN THR 39 6.24 +/- 0.10 0.502% * 75.8895% (0.80 1.98 0.02) = 1.810% kept HA ASN 28 - HN THR 39 12.35 +/- 0.26 0.008% * 0.3596% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HN THR 39 17.90 +/- 1.88 0.001% * 0.9246% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 25.21 +/- 0.54 0.000% * 0.8592% (0.90 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 21.85 +/- 0.65 0.000% * 0.3268% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 27.45 +/- 0.97 0.000% * 0.8592% (0.90 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.866, support = 2.71, residual support = 6.08: HA SER 37 - HN THR 39 4.14 +/- 0.02 85.668% * 52.0628% (0.90 2.63 3.60) = 87.483% kept HA LEU 40 - HN THR 39 5.60 +/- 0.03 13.906% * 45.8846% (0.65 3.22 23.40) = 12.515% kept HA GLU- 15 - HN THR 39 12.97 +/- 1.44 0.113% * 0.3683% (0.84 0.02 0.02) = 0.001% HA VAL 42 - HN THR 39 11.02 +/- 0.14 0.242% * 0.1504% (0.34 0.02 0.02) = 0.001% HA SER 13 - HN THR 39 16.42 +/- 2.65 0.038% * 0.3683% (0.84 0.02 0.02) = 0.000% HA GLN 17 - HN THR 39 15.97 +/- 0.96 0.028% * 0.3954% (0.90 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.46 +/- 0.27 0.003% * 0.4171% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 22.90 +/- 0.57 0.003% * 0.3531% (0.80 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.382, support = 3.32, residual support = 28.9: O HB THR 39 - HN THR 39 2.67 +/- 0.15 60.045% * 68.1797% (0.41 3.62 35.91) = 78.445% kept HB3 SER 37 - HN THR 39 2.86 +/- 0.19 39.925% * 28.1740% (0.28 2.21 3.60) = 21.554% kept HA GLN 30 - HN THR 39 9.93 +/- 0.26 0.024% * 0.8660% (0.95 0.02 0.02) = 0.000% QB SER 13 - HN THR 39 14.45 +/- 2.85 0.006% * 0.4104% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 21.99 +/- 1.11 0.000% * 0.6997% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 26.63 +/- 0.92 0.000% * 0.5183% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 24.04 +/- 0.57 0.000% * 0.2545% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 31.40 +/- 1.15 0.000% * 0.8974% (0.98 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.755, support = 3.37, residual support = 22.6: QB ALA 34 - HN THR 39 3.62 +/- 0.12 46.606% * 22.7550% (1.00 2.00 10.24) = 44.352% kept QG2 THR 39 - HN THR 39 3.61 +/- 0.07 46.953% * 20.6885% (0.49 3.73 35.91) = 40.625% kept HG3 LYS+ 38 - HN THR 39 5.05 +/- 0.18 6.416% * 55.9920% (0.76 6.43 23.35) = 15.024% kept HG13 ILE 19 - HN THR 39 13.43 +/- 0.88 0.019% * 0.0451% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HN THR 39 18.48 +/- 0.35 0.003% * 0.1978% (0.87 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 18.99 +/- 0.61 0.002% * 0.2105% (0.92 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 23.13 +/- 1.02 0.001% * 0.1110% (0.49 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 212.9: O HA LYS+ 38 - HN LYS+ 38 2.21 +/- 0.00 99.844% * 99.2578% (0.80 6.07 212.94) = 100.000% kept HA GLU- 100 - HN LYS+ 38 7.04 +/- 1.01 0.156% * 0.2311% (0.57 0.02 0.02) = 0.000% HA VAL 83 - HN LYS+ 38 20.28 +/- 0.82 0.000% * 0.2147% (0.53 0.02 0.02) = 0.000% HA VAL 24 - HN LYS+ 38 18.41 +/- 0.37 0.000% * 0.1135% (0.28 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 27.69 +/- 0.38 0.000% * 0.1830% (0.45 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1047 (2.18, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 212.9: O HB2 LYS+ 38 - HN LYS+ 38 3.56 +/- 0.06 99.875% * 99.1614% (1.00 5.63 212.94) = 100.000% kept HB VAL 70 - HN LYS+ 38 12.29 +/- 0.62 0.065% * 0.0697% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 38 15.27 +/- 0.73 0.017% * 0.2557% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 13.89 +/- 0.50 0.029% * 0.1201% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 17.09 +/- 1.20 0.009% * 0.0878% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 18.97 +/- 0.64 0.004% * 0.1201% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 29.74 +/- 0.63 0.000% * 0.1853% (0.53 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1048 (1.89, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.2, residual support = 212.9: O HB3 LYS+ 38 - HN LYS+ 38 3.95 +/- 0.03 95.685% * 97.9178% (0.90 5.20 212.94) = 99.996% kept QB LYS+ 33 - HN LYS+ 38 6.70 +/- 0.28 4.173% * 0.0830% (0.20 0.02 0.02) = 0.004% HB3 GLN 30 - HN LYS+ 38 12.04 +/- 0.44 0.123% * 0.4158% (0.99 0.02 0.02) = 0.001% QB LYS+ 106 - HN LYS+ 38 18.38 +/- 0.40 0.010% * 0.1431% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN LYS+ 38 22.49 +/- 3.22 0.004% * 0.0934% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 27.60 +/- 0.49 0.001% * 0.3763% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 27.01 +/- 0.38 0.001% * 0.3206% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 28.35 +/- 0.90 0.001% * 0.4158% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 24.38 +/- 0.70 0.002% * 0.1295% (0.31 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 29.90 +/- 0.63 0.001% * 0.1046% (0.25 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1049 (1.31, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.85, residual support = 212.9: HG2 LYS+ 38 - HN LYS+ 38 2.61 +/- 0.12 99.889% * 98.4017% (0.65 5.85 212.94) = 100.000% kept HG2 LYS+ 99 - HN LYS+ 38 8.76 +/- 0.53 0.078% * 0.2736% (0.53 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 38 10.14 +/- 0.22 0.031% * 0.1158% (0.22 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 20.95 +/- 0.48 0.000% * 0.4920% (0.95 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 22.19 +/- 0.45 0.000% * 0.4920% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 19.04 +/- 0.41 0.001% * 0.0803% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 30.23 +/- 0.87 0.000% * 0.1446% (0.28 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.18, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.54, residual support = 23.3: HB2 LYS+ 38 - HN THR 39 4.06 +/- 0.02 99.206% * 99.1479% (1.00 5.54 23.35) = 99.999% kept HB VAL 70 - HN THR 39 9.59 +/- 0.62 0.633% * 0.0708% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN THR 39 15.23 +/- 0.94 0.039% * 0.2598% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN THR 39 13.79 +/- 0.51 0.066% * 0.1220% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN THR 39 14.99 +/- 1.16 0.044% * 0.0892% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN THR 39 18.83 +/- 0.53 0.010% * 0.1220% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN THR 39 28.58 +/- 0.56 0.001% * 0.1882% (0.53 0.02 0.02) = 0.000% Distance limit 4.80 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 = 3.41, residual support = 25.3: O HB3 SER 37 - HN SER 37 2.57 +/- 0.32 96.805% * 97.1834% (0.99 3.41 25.26) = 99.981% kept HB THR 39 - HN SER 37 4.76 +/- 0.17 3.105% * 0.5697% (0.99 0.02 3.60) = 0.019% HA GLN 30 - HN SER 37 8.83 +/- 0.24 0.080% * 0.1138% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 37 14.13 +/- 3.14 0.009% * 0.5634% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 21.61 +/- 1.09 0.000% * 0.4393% (0.76 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 23.20 +/- 0.65 0.000% * 0.4174% (0.73 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 25.15 +/- 0.53 0.000% * 0.5697% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 33.02 +/- 1.28 0.000% * 0.1433% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.15, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 18.9: QB GLU- 36 - HN SER 37 3.44 +/- 0.20 99.681% * 98.3055% (1.00 3.72 18.87) = 99.999% kept HB3 GLU- 29 - HN SER 37 12.12 +/- 0.58 0.058% * 0.4583% (0.87 0.02 0.02) = 0.000% HG3 GLU- 100 - HN SER 37 9.76 +/- 0.67 0.230% * 0.0925% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 13.59 +/- 0.77 0.030% * 0.2572% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 23.51 +/- 0.99 0.001% * 0.5237% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 29.36 +/- 0.56 0.000% * 0.3629% (0.69 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.08 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.15, residual support = 8.52: HG2 LYS+ 38 - HN SER 37 4.61 +/- 0.05 99.129% * 97.0871% (0.38 4.15 8.52) = 99.997% kept HG2 LYS+ 99 - HN SER 37 10.36 +/- 0.55 0.819% * 0.3466% (0.28 0.02 0.02) = 0.003% QG2 THR 77 - HN SER 37 20.47 +/- 0.40 0.013% * 1.2357% (0.99 0.02 0.02) = 0.000% QG2 THR 23 - HN SER 37 17.75 +/- 0.41 0.031% * 0.4253% (0.34 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 22.29 +/- 0.36 0.008% * 0.9053% (0.73 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.23 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 46.0: HB2 ASN 35 - HN GLU- 36 3.48 +/- 0.08 93.813% * 97.9496% (0.65 6.05 45.99) = 99.971% kept QE LYS+ 33 - HN GLU- 36 5.79 +/- 0.73 6.084% * 0.4340% (0.87 0.02 0.02) = 0.029% HB2 ASN 28 - HN GLU- 36 11.00 +/- 0.41 0.097% * 0.4733% (0.95 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 36 18.81 +/- 0.51 0.004% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 20.65 +/- 1.16 0.002% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 26.51 +/- 0.52 0.000% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.84, residual support = 83.0: HG2 GLU- 36 - HN GLU- 36 3.16 +/- 0.46 99.988% * 99.4337% (0.97 4.84 82.99) = 100.000% kept HG3 MET 96 - HN GLU- 36 15.57 +/- 0.92 0.011% * 0.3408% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 23.82 +/- 0.74 0.001% * 0.1597% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 31.06 +/- 0.89 0.000% * 0.0657% (0.15 0.02 0.02) = 0.000% Distance limit 3.69 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 = 83.0: O QB GLU- 36 - HN GLU- 36 2.15 +/- 0.06 99.980% * 99.1707% (0.90 7.31 82.99) = 100.000% kept HB3 GLU- 29 - HN GLU- 36 10.50 +/- 0.53 0.008% * 0.1834% (0.61 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLU- 36 10.68 +/- 0.74 0.008% * 0.1135% (0.38 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 11.85 +/- 0.65 0.004% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 22.30 +/- 1.00 0.000% * 0.2860% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 17.53 +/- 0.35 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 28.31 +/- 0.58 0.000% * 0.1243% (0.41 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1057 (2.29, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 4.84, residual support = 83.0: HG3 GLU- 36 - HN GLU- 36 3.99 +/- 0.06 99.653% * 97.3171% (0.65 4.84 82.99) = 99.999% kept QG GLU- 15 - HN GLU- 36 11.92 +/- 2.00 0.227% * 0.2786% (0.45 0.02 0.02) = 0.001% QG GLU- 14 - HN GLU- 36 15.41 +/- 2.31 0.046% * 0.1918% (0.31 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 36 18.80 +/- 3.08 0.015% * 0.5573% (0.90 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 14.85 +/- 0.70 0.039% * 0.1550% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 18.18 +/- 0.41 0.011% * 0.2120% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 22.44 +/- 0.63 0.003% * 0.3025% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 24.27 +/- 0.66 0.002% * 0.3518% (0.57 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 24.01 +/- 0.83 0.002% * 0.1230% (0.20 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 29.34 +/- 0.95 0.001% * 0.4020% (0.65 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 31.05 +/- 1.80 0.000% * 0.1088% (0.18 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.11 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 0.0199, residual support = 0.0199: HA2 GLY 101 - HD22 ASN 35 7.87 +/- 2.14 88.615% * 14.8773% (0.20 0.02 0.02) = 73.123% kept HB2 TRP 27 - HD22 ASN 35 12.89 +/- 1.19 11.251% * 42.5614% (0.57 0.02 0.02) = 26.559% kept HD2 PRO 93 - HD22 ASN 35 26.16 +/- 1.30 0.135% * 42.5614% (0.57 0.02 0.02) = 0.318% Distance limit 4.66 A violated in 18 structures by 3.01 A, eliminated. Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 3.6, residual support = 54.2: O HB2 ASN 35 - HD22 ASN 35 3.66 +/- 0.21 99.354% * 97.2839% (0.76 3.60 54.23) = 99.996% kept HB2 ASN 28 - HD22 ASN 35 10.17 +/- 1.11 0.351% * 0.6140% (0.87 0.02 0.02) = 0.002% QE LYS+ 33 - HD22 ASN 35 10.54 +/- 0.98 0.264% * 0.5409% (0.76 0.02 0.65) = 0.001% HB2 ASP- 86 - HD22 ASN 35 14.97 +/- 1.14 0.028% * 0.7016% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 23.45 +/- 1.41 0.002% * 0.6831% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 25.48 +/- 1.41 0.001% * 0.1765% (0.25 0.02 0.02) = 0.000% Distance limit 4.29 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 = 1.74, residual support = 7.4: HA GLN 32 - HD21 ASN 35 3.65 +/- 0.54 97.491% * 91.2159% (0.76 1.74 7.40) = 99.972% kept HA LYS+ 33 - HD21 ASN 35 7.21 +/- 0.48 1.859% * 0.9435% (0.69 0.02 0.65) = 0.020% HA GLU- 29 - HD21 ASN 35 8.72 +/- 0.63 0.560% * 1.1473% (0.83 0.02 0.02) = 0.007% HA VAL 70 - HD21 ASN 35 12.91 +/- 1.19 0.069% * 0.5155% (0.38 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 17.77 +/- 1.04 0.009% * 1.2679% (0.92 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 17.71 +/- 1.08 0.009% * 1.1914% (0.87 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 21.25 +/- 0.73 0.003% * 1.0998% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 28.16 +/- 1.35 0.001% * 1.3255% (0.96 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 28.01 +/- 1.49 0.001% * 0.5155% (0.38 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 30.07 +/- 2.16 0.000% * 0.7776% (0.57 0.02 0.02) = 0.000% Distance limit 4.44 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 = 3.6, residual support = 54.2: O HB2 ASN 35 - HD21 ASN 35 2.58 +/- 0.44 99.708% * 96.3261% (0.61 3.60 54.23) = 99.998% kept QE LYS+ 33 - HD21 ASN 35 9.32 +/- 1.10 0.157% * 0.7920% (0.90 0.02 0.65) = 0.001% HB2 ASN 28 - HD21 ASN 35 9.08 +/- 0.82 0.130% * 0.8522% (0.96 0.02 0.02) = 0.001% HB2 ASP- 86 - HD21 ASN 35 15.08 +/- 0.78 0.004% * 0.8152% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 22.82 +/- 1.42 0.001% * 0.8831% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 24.90 +/- 1.10 0.000% * 0.3314% (0.38 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.671, support = 3.92, residual support = 38.8: O HA GLN 32 - HN GLN 32 2.72 +/- 0.02 84.327% * 34.8532% (0.65 4.11 42.77) = 90.100% kept HA GLU- 29 - HN GLN 32 3.69 +/- 0.13 14.042% * 17.6974% (0.92 1.46 0.27) = 7.618% kept HA LYS+ 33 - HN GLN 32 5.28 +/- 0.05 1.612% * 46.1575% (0.80 4.40 12.43) = 2.282% kept HA VAL 70 - HN GLN 32 12.46 +/- 0.76 0.010% * 0.1275% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 32 14.10 +/- 0.41 0.004% * 0.2478% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 15.35 +/- 0.72 0.003% * 0.2568% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 20.52 +/- 0.37 0.000% * 0.1799% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 24.33 +/- 0.72 0.000% * 0.2349% (0.90 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 27.20 +/- 0.84 0.000% * 0.1275% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 27.42 +/- 1.61 0.000% * 0.1174% (0.45 0.02 0.02) = 0.000% Distance limit 3.17 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 = 5.71, residual support = 154.6: O HA LYS+ 33 - HN LYS+ 33 2.85 +/- 0.02 97.222% * 98.0383% (0.87 5.71 154.61) = 99.992% kept HA GLU- 29 - HN LYS+ 33 5.28 +/- 0.22 2.464% * 0.2876% (0.73 0.02 0.02) = 0.007% HB2 SER 37 - HN LYS+ 33 7.91 +/- 0.66 0.262% * 0.1928% (0.49 0.02 0.02) = 0.001% HA VAL 70 - HN LYS+ 33 10.83 +/- 0.75 0.035% * 0.3960% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 13.24 +/- 0.40 0.010% * 0.2720% (0.69 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 17.84 +/- 0.78 0.002% * 0.2402% (0.61 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 15.12 +/- 1.40 0.005% * 0.0784% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 26.62 +/- 0.80 0.000% * 0.3960% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 25.37 +/- 0.66 0.000% * 0.0987% (0.25 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.667, support = 2.17, residual support = 9.27: HA THR 26 - HN GLU- 29 3.16 +/- 0.15 55.327% * 40.7354% (0.95 1.02 1.75) = 63.163% kept O HA ASN 28 - HN GLU- 29 3.60 +/- 0.03 24.834% * 37.1432% (0.18 5.01 31.47) = 25.852% kept HA GLU- 25 - HN GLU- 29 3.81 +/- 0.24 19.793% * 19.8025% (0.22 2.10 0.25) = 10.984% kept HA ALA 34 - HN GLU- 29 11.37 +/- 0.15 0.025% * 0.2614% (0.31 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 29 12.31 +/- 0.54 0.016% * 0.3482% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 16.45 +/- 2.30 0.004% * 0.4122% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 23.61 +/- 1.31 0.000% * 0.5817% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 28.81 +/- 0.78 0.000% * 0.5478% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 25.23 +/- 0.68 0.000% * 0.1676% (0.20 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.93, 6.97, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 4.1, residual support = 99.4: O HB2 ASN 28 - HD22 ASN 28 3.61 +/- 0.22 99.072% * 98.0802% (0.95 4.10 99.40) = 99.996% kept HB2 ASP- 86 - HD22 ASN 28 8.62 +/- 0.42 0.632% * 0.4780% (0.95 0.02 0.02) = 0.003% QE LYS+ 33 - HD22 ASN 28 11.60 +/- 1.66 0.121% * 0.4383% (0.87 0.02 0.02) = 0.001% HB2 ASN 35 - HD22 ASN 28 10.74 +/- 0.97 0.157% * 0.3269% (0.65 0.02 0.02) = 0.001% HB2 ASP- 78 - HD22 ASN 28 15.77 +/- 0.42 0.015% * 0.1724% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 21.37 +/- 1.34 0.002% * 0.5042% (1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.04 A, kept. Peak 1066 (2.72, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.57, residual support = 162.6: O HG2 GLN 30 - HE21 GLN 30 3.54 +/- 0.36 99.713% * 99.2758% (0.61 4.57 162.60) = 99.998% kept HB3 ASN 28 - HE21 GLN 30 10.05 +/- 1.85 0.281% * 0.5987% (0.84 0.02 7.13) = 0.002% QE LYS+ 121 - HE21 GLN 30 20.28 +/- 2.52 0.006% * 0.1255% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.01 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.16, residual support = 162.6: O HG2 GLN 30 - HE22 GLN 30 3.20 +/- 0.55 99.663% * 99.2062% (0.61 4.16 162.60) = 99.998% kept HB3 ASN 28 - HE22 GLN 30 9.44 +/- 0.64 0.334% * 0.6562% (0.84 0.02 7.13) = 0.002% QE LYS+ 121 - HE22 GLN 30 20.09 +/- 2.52 0.003% * 0.1376% (0.18 0.02 0.02) = 0.000% Distance limit 4.30 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 = 3.83, residual support = 99.4: O HB3 ASN 28 - HD22 ASN 28 3.41 +/- 0.49 99.237% * 98.7925% (0.90 3.83 99.40) = 99.996% kept HG2 GLN 30 - HD22 ASN 28 7.78 +/- 0.65 0.758% * 0.5740% (1.00 0.02 7.13) = 0.004% QE LYS+ 121 - HD22 ASN 28 22.43 +/- 2.31 0.002% * 0.4177% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 22.24 +/- 1.35 0.002% * 0.2159% (0.38 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.02 A, kept. Peak 1069 (1.07, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 1.66, residual support = 14.2: QG2 VAL 24 - HD22 ASN 28 3.20 +/- 0.84 99.989% * 97.9353% (0.97 1.66 14.16) = 100.000% kept HG LEU 63 - HD22 ASN 28 20.52 +/- 0.95 0.003% * 1.0591% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HD22 ASN 28 17.63 +/- 0.39 0.007% * 0.4582% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 28.15 +/- 0.81 0.000% * 0.5474% (0.45 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.08 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 6.2, residual support = 92.9: O HA GLU- 29 - HN GLU- 29 2.74 +/- 0.07 99.564% * 97.9291% (0.84 6.20 92.87) = 99.999% kept HA LYS+ 33 - HN GLU- 29 9.25 +/- 0.21 0.069% * 0.3575% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.10 +/- 0.19 0.338% * 0.0583% (0.15 0.02 0.27) = 0.000% HB2 SER 82 - HN GLU- 29 12.10 +/- 0.82 0.015% * 0.2745% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 14.43 +/- 0.56 0.005% * 0.3027% (0.80 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 15.77 +/- 0.77 0.003% * 0.3705% (0.98 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 14.61 +/- 0.70 0.005% * 0.1419% (0.38 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 19.05 +/- 0.47 0.001% * 0.0662% (0.18 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 21.60 +/- 0.80 0.000% * 0.1289% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 28.57 +/- 0.73 0.000% * 0.3705% (0.98 0.02 0.02) = 0.000% Distance limit 3.48 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 = 5.73, residual support = 31.5: HB2 ASN 28 - HN GLU- 29 2.65 +/- 0.17 99.820% * 98.6441% (0.97 5.73 31.47) = 99.999% kept QE LYS+ 33 - HN GLU- 29 8.79 +/- 1.66 0.134% * 0.3199% (0.90 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 29 10.11 +/- 0.74 0.037% * 0.2163% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 13.05 +/- 0.42 0.007% * 0.3292% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 20.64 +/- 1.32 0.001% * 0.3567% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 17.77 +/- 0.75 0.001% * 0.1339% (0.38 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.693, support = 5.44, residual support = 30.1: HB3 ASN 28 - HN GLU- 29 3.94 +/- 0.09 80.204% * 48.2838% (0.65 5.69 31.47) = 79.228% kept HG2 GLN 30 - HN GLU- 29 5.15 +/- 0.61 19.792% * 51.2982% (0.87 4.51 25.02) = 20.772% kept QE LYS+ 121 - HN GLU- 29 24.21 +/- 2.37 0.002% * 0.2482% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 23.18 +/- 1.47 0.002% * 0.1697% (0.65 0.02 0.02) = 0.000% Distance limit 3.90 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 = 5.57, residual support = 92.8: HG2 GLU- 29 - HN GLU- 29 3.32 +/- 0.64 89.787% * 97.8229% (0.57 5.57 92.87) = 99.980% kept QG GLN 32 - HN GLU- 29 5.57 +/- 1.15 10.165% * 0.1726% (0.28 0.02 0.27) = 0.020% HB3 ASP- 86 - HN GLU- 29 13.06 +/- 0.58 0.035% * 0.2552% (0.41 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLU- 29 15.81 +/- 0.42 0.011% * 0.6153% (0.99 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 21.61 +/- 0.43 0.002% * 0.5186% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 25.58 +/- 0.77 0.001% * 0.6153% (0.99 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.11 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.753, support = 3.03, residual support = 6.4: HA THR 26 - HN GLN 30 3.70 +/- 0.18 56.558% * 44.0766% (0.97 1.81 5.89) = 58.887% kept HA ASN 28 - HN GLN 30 4.06 +/- 0.11 32.198% * 54.0419% (0.45 4.78 7.13) = 41.104% kept HA1 GLY 101 - HN LYS+ 99 5.10 +/- 0.61 10.707% * 0.0277% (0.05 0.02 1.43) = 0.007% HA ALA 34 - HN GLN 30 9.24 +/- 0.20 0.237% * 0.3266% (0.65 0.02 0.02) = 0.002% HA ILE 19 - HN GLN 30 10.22 +/- 0.40 0.135% * 0.0779% (0.15 0.02 14.93) = 0.000% HA1 GLY 101 - HN GLN 30 15.59 +/- 2.39 0.016% * 0.4217% (0.84 0.02 0.02) = 0.000% HA ALA 34 - HN LYS+ 99 10.52 +/- 0.37 0.109% * 0.0215% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 14.10 +/- 0.37 0.019% * 0.0149% (0.03 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 23.34 +/- 0.59 0.001% * 0.2457% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 22.30 +/- 1.31 0.001% * 0.1722% (0.34 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 27.09 +/- 0.70 0.000% * 0.4775% (0.95 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 18.43 +/- 0.64 0.004% * 0.0314% (0.06 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 16.72 +/- 0.43 0.007% * 0.0161% (0.03 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 19.28 +/- 0.38 0.003% * 0.0320% (0.06 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 19.25 +/- 0.54 0.003% * 0.0051% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 22.38 +/- 0.80 0.001% * 0.0113% (0.02 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1076 (4.00, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.998, support = 6.02, residual support = 25.0: O HA GLU- 29 - HN GLN 30 3.56 +/- 0.03 95.930% * 97.8009% (1.00 6.02 25.02) = 99.993% kept HA GLN 32 - HN GLN 30 6.52 +/- 0.16 2.568% * 0.1222% (0.38 0.02 1.78) = 0.003% HA LYS+ 33 - HN GLN 30 7.68 +/- 0.16 0.964% * 0.3192% (0.98 0.02 0.02) = 0.003% HA VAL 18 - HN GLN 30 12.07 +/- 0.48 0.066% * 0.3228% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 13.72 +/- 0.77 0.032% * 0.3143% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 13.27 +/- 0.66 0.038% * 0.2489% (0.76 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 9.88 +/- 0.36 0.217% * 0.0164% (0.05 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 12.52 +/- 0.68 0.055% * 0.0502% (0.15 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 19.58 +/- 0.42 0.004% * 0.1339% (0.41 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 21.21 +/- 0.69 0.002% * 0.2107% (0.65 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 14.54 +/- 0.41 0.021% * 0.0210% (0.06 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 13.07 +/- 0.66 0.042% * 0.0080% (0.02 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 16.80 +/- 0.69 0.009% * 0.0212% (0.07 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 17.28 +/- 0.57 0.007% * 0.0213% (0.07 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 26.45 +/- 0.66 0.001% * 0.2489% (0.76 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 13.40 +/- 0.39 0.034% * 0.0033% (0.01 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 25.03 +/- 1.55 0.001% * 0.0725% (0.22 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 19.86 +/- 0.45 0.003% * 0.0164% (0.05 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 21.38 +/- 0.69 0.002% * 0.0206% (0.06 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 19.60 +/- 0.42 0.003% * 0.0088% (0.03 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 27.16 +/- 0.48 0.000% * 0.0138% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.90 +/- 1.12 0.001% * 0.0048% (0.01 0.02 0.02) = 0.000% Distance limit 3.98 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 = 6.47, residual support = 162.6: O HA GLN 30 - HN GLN 30 2.84 +/- 0.01 99.826% * 98.6276% (0.92 6.47 162.60) = 100.000% kept HB THR 39 - HN GLN 30 10.57 +/- 0.35 0.039% * 0.1480% (0.45 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 13.70 +/- 2.86 0.030% * 0.1607% (0.49 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 12.96 +/- 1.04 0.013% * 0.2643% (0.80 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 30 11.23 +/- 0.48 0.027% * 0.1019% (0.31 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 10.32 +/- 0.29 0.044% * 0.0097% (0.03 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 18.83 +/- 0.49 0.001% * 0.1019% (0.31 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 21.86 +/- 0.99 0.001% * 0.1737% (0.53 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 12.86 +/- 0.45 0.012% * 0.0067% (0.02 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 15.65 +/- 0.47 0.004% * 0.0200% (0.06 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 26.67 +/- 1.46 0.000% * 0.3186% (0.97 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 19.91 +/- 0.86 0.001% * 0.0174% (0.05 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 18.26 +/- 0.52 0.001% * 0.0067% (0.02 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 21.50 +/- 2.28 0.001% * 0.0106% (0.03 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 23.78 +/- 0.63 0.000% * 0.0114% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 27.26 +/- 1.23 0.000% * 0.0209% (0.06 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1078 (2.73, 8.31, 118.54 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 7.36, residual support = 160.5: HG2 GLN 30 - HN GLN 30 3.04 +/- 0.47 96.413% * 72.5781% (1.00 7.42 162.60) = 98.664% kept HB3 ASN 28 - HN GLN 30 5.54 +/- 0.11 3.487% * 27.1673% (0.90 3.09 7.13) = 1.336% kept QE LYS+ 121 - HN LYS+ 99 12.19 +/- 1.87 0.059% * 0.0094% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 22.47 +/- 2.38 0.001% * 0.1424% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 12.97 +/- 1.32 0.026% * 0.0048% (0.02 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 20.83 +/- 1.35 0.001% * 0.0736% (0.38 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 15.57 +/- 0.54 0.008% * 0.0116% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 16.94 +/- 0.49 0.004% * 0.0129% (0.07 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.10 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.93, residual support = 162.6: O HB3 GLN 30 - HN GLN 30 2.31 +/- 0.15 99.007% * 96.4486% (0.69 6.93 162.60) = 99.998% kept QB LYS+ 33 - HN GLN 30 5.63 +/- 0.39 0.589% * 0.2944% (0.73 0.02 0.02) = 0.002% HB ILE 103 - HN LYS+ 99 6.10 +/- 0.16 0.317% * 0.0140% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 9.45 +/- 0.40 0.023% * 0.0231% (0.06 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 8.85 +/- 0.21 0.032% * 0.0162% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 9.66 +/- 0.23 0.020% * 0.0239% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 15.25 +/- 0.59 0.001% * 0.3517% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 15.51 +/- 0.19 0.001% * 0.3517% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 17.56 +/- 0.57 0.001% * 0.3636% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 18.50 +/- 0.53 0.000% * 0.2133% (0.53 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 19.94 +/- 0.37 0.000% * 0.2459% (0.61 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 13.19 +/- 0.43 0.003% * 0.0193% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 19.36 +/- 0.69 0.000% * 0.1974% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 22.44 +/- 0.42 0.000% * 0.3913% (0.97 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 22.10 +/- 0.65 0.000% * 0.3247% (0.80 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 14.72 +/- 0.49 0.002% * 0.0183% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 22.38 +/- 0.97 0.000% * 0.2133% (0.53 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 24.47 +/- 1.52 0.000% * 0.2296% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 16.68 +/- 1.53 0.001% * 0.0130% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 24.47 +/- 0.49 0.000% * 0.1383% (0.34 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 20.81 +/- 0.27 0.000% * 0.0257% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 21.64 +/- 0.48 0.000% * 0.0231% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 21.13 +/- 0.99 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 23.39 +/- 0.58 0.000% * 0.0213% (0.05 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 23.67 +/- 0.30 0.000% * 0.0091% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 26.97 +/- 0.91 0.000% * 0.0151% (0.04 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1080 (0.79, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.805, support = 5.74, residual support = 50.4: HG LEU 31 - HN GLN 30 4.72 +/- 0.62 43.667% * 88.8370% (0.80 5.91 51.90) = 96.806% kept QD2 LEU 73 - HN GLN 30 6.05 +/- 0.76 12.275% * 10.3949% (0.92 0.60 4.98) = 3.184% kept QG1 VAL 41 - HN LYS+ 99 4.62 +/- 0.27 42.336% * 0.0062% (0.02 0.02 0.02) = 0.006% QG1 VAL 41 - HN GLN 30 8.46 +/- 0.22 1.114% * 0.0936% (0.25 0.02 0.02) = 0.003% QD2 LEU 73 - HN LYS+ 99 11.03 +/- 0.92 0.251% * 0.0228% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 11.70 +/- 0.84 0.183% * 0.0198% (0.05 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 19.48 +/- 0.33 0.007% * 0.3746% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 99 12.12 +/- 1.01 0.144% * 0.0140% (0.04 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 16.53 +/- 0.35 0.020% * 0.0246% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 24.07 +/- 1.22 0.002% * 0.2126% (0.57 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 2 structures by 0.33 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 5.89: QG2 THR 26 - HN GLN 30 4.01 +/- 0.12 95.568% * 94.2903% (0.73 2.00 5.89) = 99.995% kept HB3 LEU 40 - HN LYS+ 99 7.13 +/- 0.80 4.066% * 0.0619% (0.05 0.02 14.60) = 0.003% HB2 LYS+ 74 - HN GLN 30 11.89 +/- 0.23 0.143% * 1.2283% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN GLN 30 14.28 +/- 0.60 0.049% * 0.9429% (0.73 0.02 0.02) = 0.001% HG2 LYS+ 65 - HN GLN 30 19.20 +/- 1.34 0.009% * 0.8400% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 99 14.17 +/- 1.21 0.058% * 0.0483% (0.04 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 15.77 +/- 0.31 0.026% * 0.0619% (0.05 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 23.36 +/- 0.79 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 20.55 +/- 0.71 0.005% * 0.2891% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 24.77 +/- 1.67 0.002% * 0.7352% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 15.42 +/- 0.75 0.031% * 0.0415% (0.03 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 24.70 +/- 1.13 0.002% * 0.6320% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 18.33 +/- 0.57 0.011% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 19.57 +/- 1.00 0.008% * 0.0415% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 20.54 +/- 1.02 0.006% * 0.0552% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 17.47 +/- 0.51 0.014% * 0.0190% (0.01 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.05 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.322, support = 6.49, residual support = 162.6: O HB2 GLN 30 - HN GLN 30 3.52 +/- 0.04 38.907% * 69.8511% (0.41 6.70 162.60) = 62.262% kept HG3 GLN 30 - HN GLN 30 3.25 +/- 0.47 60.157% * 27.3820% (0.18 6.16 162.60) = 37.738% kept HB3 GLU- 100 - HN LYS+ 99 6.65 +/- 0.16 0.884% * 0.0114% (0.02 0.02 40.41) = 0.000% HB2 GLU- 14 - HN GLN 30 13.87 +/- 2.16 0.021% * 0.2670% (0.53 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 19.47 +/- 3.46 0.003% * 0.2874% (0.57 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 19.12 +/- 0.74 0.002% * 0.4898% (0.97 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 16.45 +/- 0.91 0.004% * 0.1731% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 21.90 +/- 1.06 0.001% * 0.3283% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 14.39 +/- 0.54 0.009% * 0.0137% (0.03 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 15.81 +/- 0.34 0.005% * 0.0216% (0.04 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 25.99 +/- 1.10 0.000% * 0.3686% (0.73 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 24.54 +/- 0.43 0.000% * 0.2276% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 25.24 +/- 0.76 0.000% * 0.2087% (0.41 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 26.44 +/- 2.18 0.000% * 0.2276% (0.45 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 19.85 +/- 0.24 0.001% * 0.0322% (0.06 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 18.31 +/- 0.55 0.002% * 0.0137% (0.03 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 16.98 +/- 0.55 0.003% * 0.0058% (0.01 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 22.80 +/- 1.70 0.001% * 0.0175% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 22.56 +/- 0.40 0.001% * 0.0149% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 27.41 +/- 0.68 0.000% * 0.0242% (0.05 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 25.86 +/- 1.91 0.000% * 0.0149% (0.03 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 29.15 +/- 2.38 0.000% * 0.0189% (0.04 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.01 A, kept. Peak 1083 (2.16, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.925, support = 5.15, residual support = 25.0: HB3 GLU- 29 - HN GLN 30 3.55 +/- 0.21 71.975% * 42.3916% (0.90 4.78 25.02) = 66.004% kept HG3 GLU- 29 - HN GLN 30 4.49 +/- 0.96 27.566% * 57.0082% (0.98 5.88 25.02) = 33.995% kept QB GLU- 36 - HN GLN 30 8.99 +/- 0.21 0.293% * 0.1200% (0.61 0.02 0.02) = 0.001% HB3 GLU- 79 - HN GLN 30 13.43 +/- 0.94 0.027% * 0.1041% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 15.45 +/- 0.15 0.011% * 0.1200% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 10.83 +/- 0.37 0.093% * 0.0079% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 21.55 +/- 0.65 0.002% * 0.1961% (0.99 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 13.56 +/- 0.37 0.026% * 0.0079% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 18.87 +/- 0.48 0.004% * 0.0117% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 19.68 +/- 0.73 0.003% * 0.0127% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 23.65 +/- 0.47 0.001% * 0.0129% (0.07 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 23.27 +/- 1.16 0.001% * 0.0068% (0.03 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.17 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.72, residual support = 92.9: O HB2 GLU- 29 - HN GLU- 29 2.69 +/- 0.53 99.981% * 98.0347% (0.76 5.72 92.87) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 14.96 +/- 0.56 0.006% * 0.3893% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 14.02 +/- 0.43 0.008% * 0.1531% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 17.61 +/- 1.22 0.002% * 0.3594% (0.80 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 22.57 +/- 0.55 0.000% * 0.4449% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 24.86 +/- 1.16 0.000% * 0.3893% (0.87 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 18.13 +/- 1.08 0.002% * 0.0607% (0.14 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 26.18 +/- 1.25 0.000% * 0.1685% (0.38 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.10 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.842, support = 6.12, residual support = 92.9: HG3 GLU- 29 - HN GLU- 29 3.12 +/- 0.23 48.010% * 62.1614% (0.97 6.37 92.87) = 61.430% kept O HB3 GLU- 29 - HN GLU- 29 3.04 +/- 0.66 50.179% * 37.3418% (0.65 5.71 92.87) = 38.569% kept HB2 GLU- 25 - HN GLU- 29 5.25 +/- 0.50 1.764% * 0.0274% (0.14 0.02 0.25) = 0.001% QB GLU- 36 - HN GLU- 29 9.98 +/- 0.27 0.037% * 0.0690% (0.34 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 12.94 +/- 0.88 0.008% * 0.0562% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 17.22 +/- 0.11 0.001% * 0.1754% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 21.19 +/- 0.64 0.000% * 0.1689% (0.84 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.847, support = 3.87, residual support = 162.6: HB2 GLN 30 - HE21 GLN 30 3.02 +/- 0.42 77.907% * 45.3087% (0.80 3.92 162.60) = 75.533% kept O HG3 GLN 30 - HE21 GLN 30 3.84 +/- 0.45 21.549% * 53.0591% (0.99 3.71 162.60) = 24.466% kept QB GLU- 15 - HE21 GLN 30 8.97 +/- 2.23 0.397% * 0.1404% (0.49 0.02 0.02) = 0.001% HB2 GLN 17 - HE21 GLN 30 10.74 +/- 1.68 0.076% * 0.1404% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE21 GLN 30 11.25 +/- 1.72 0.050% * 0.0890% (0.31 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 14.49 +/- 2.31 0.014% * 0.2502% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 17.11 +/- 1.17 0.003% * 0.2502% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 16.86 +/- 1.08 0.003% * 0.0642% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 21.60 +/- 1.41 0.001% * 0.2309% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 20.59 +/- 1.32 0.001% * 0.1633% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 22.74 +/- 1.08 0.001% * 0.1404% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 25.24 +/- 0.77 0.000% * 0.1633% (0.57 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.301, support = 2.08, residual support = 14.9: QD1 ILE 19 - HE21 GLN 30 3.39 +/- 0.98 31.363% * 69.5154% (0.41 2.13 14.93) = 53.252% kept QG2 ILE 19 - HE21 GLN 30 2.90 +/- 0.80 68.541% * 27.9226% (0.18 2.01 14.93) = 46.746% kept QD1 LEU 98 - HE21 GLN 30 11.70 +/- 0.98 0.047% * 1.4207% (0.90 0.02 0.02) = 0.002% QG2 THR 46 - HE21 GLN 30 11.53 +/- 0.97 0.043% * 0.2444% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE21 GLN 30 15.61 +/- 0.58 0.006% * 0.8969% (0.57 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.247, support = 2.17, residual support = 14.9: QG2 ILE 19 - HE22 GLN 30 2.74 +/- 0.57 85.091% * 27.9765% (0.18 2.13 14.93) = 69.744% kept QD1 ILE 19 - HE22 GLN 30 3.83 +/- 0.46 14.837% * 69.6031% (0.41 2.26 14.93) = 30.254% kept QD1 LEU 98 - HE22 GLN 30 11.16 +/- 0.46 0.028% * 1.3422% (0.90 0.02 0.02) = 0.001% QG2 THR 46 - HE22 GLN 30 10.75 +/- 1.16 0.040% * 0.2309% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE22 GLN 30 15.42 +/- 0.46 0.004% * 0.8473% (0.57 0.02 0.02) = 0.000% Distance limit 4.58 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 = 43.7: O HA LEU 31 - HN GLN 32 3.57 +/- 0.02 99.994% * 99.9387% (0.97 5.92 43.74) = 100.000% kept HA THR 77 - HN GLN 32 17.90 +/- 0.50 0.006% * 0.0613% (0.18 0.02 0.02) = 0.000% Distance limit 4.03 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 = 4.32, residual support = 42.8: QG GLN 32 - HN GLN 32 3.08 +/- 0.74 99.952% * 98.8819% (0.99 4.32 42.77) = 100.000% kept QG GLU- 79 - HN GLN 32 14.89 +/- 1.05 0.019% * 0.3699% (0.80 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 32 14.33 +/- 0.70 0.019% * 0.1028% (0.22 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 17.27 +/- 0.42 0.007% * 0.1284% (0.28 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 20.65 +/- 0.52 0.002% * 0.3173% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 25.15 +/- 0.83 0.001% * 0.1284% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 29.33 +/- 0.79 0.000% * 0.0713% (0.15 0.02 0.02) = 0.000% Distance limit 3.62 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 = 4.28, residual support = 42.8: O QB GLN 32 - HN GLN 32 2.23 +/- 0.14 99.992% * 98.5789% (0.90 4.28 42.77) = 100.000% kept HB VAL 24 - HN GLN 32 11.60 +/- 0.36 0.005% * 0.4858% (0.95 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 32 13.95 +/- 0.67 0.002% * 0.5034% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 18.11 +/- 0.79 0.000% * 0.3527% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 16.63 +/- 1.03 0.001% * 0.0792% (0.15 0.02 0.02) = 0.000% Distance limit 2.89 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 = 0.746, support = 3.02, residual support = 5.07: HB3 GLN 30 - HN GLN 32 4.92 +/- 0.14 40.619% * 74.4003% (0.99 2.59 1.78) = 69.052% kept QB LYS+ 33 - HN GLN 32 4.62 +/- 0.30 59.163% * 22.8911% (0.20 3.99 12.43) = 30.945% kept HB3 LYS+ 38 - HN GLN 32 12.49 +/- 0.15 0.152% * 0.5201% (0.90 0.02 0.02) = 0.002% QB LYS+ 81 - HN GLN 32 17.18 +/- 0.56 0.023% * 0.1790% (0.31 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 32 17.49 +/- 0.60 0.021% * 0.1978% (0.34 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 24.10 +/- 1.12 0.003% * 0.5748% (0.99 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 20.98 +/- 3.63 0.012% * 0.1291% (0.22 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 24.27 +/- 0.58 0.003% * 0.4432% (0.76 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 26.34 +/- 0.57 0.002% * 0.5201% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 23.88 +/- 0.71 0.003% * 0.1446% (0.25 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.06 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.92, residual support = 43.7: HB2 LEU 31 - HN GLN 32 2.90 +/- 0.12 99.912% * 97.3694% (0.98 5.92 43.74) = 100.000% kept HG2 LYS+ 38 - HN GLN 32 11.23 +/- 0.31 0.031% * 0.2035% (0.61 0.02 0.02) = 0.000% HG LEU 98 - HN GLN 32 11.63 +/- 0.77 0.027% * 0.2171% (0.65 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 14.09 +/- 0.59 0.008% * 0.3348% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 14.37 +/- 0.63 0.007% * 0.2436% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 15.35 +/- 0.69 0.005% * 0.3009% (0.90 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 15.29 +/- 0.37 0.005% * 0.1765% (0.53 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 18.60 +/- 0.93 0.002% * 0.3238% (0.97 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 18.04 +/- 0.29 0.002% * 0.0933% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 21.97 +/- 1.87 0.001% * 0.2564% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 21.42 +/- 0.84 0.001% * 0.1633% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 28.69 +/- 0.96 0.000% * 0.3174% (0.95 0.02 0.02) = 0.000% Distance limit 3.49 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 = 43.7: HB3 LEU 31 - HN GLN 32 3.82 +/- 0.11 99.449% * 98.9122% (0.98 5.92 43.74) = 99.999% kept QG1 VAL 24 - HN GLN 32 9.70 +/- 0.90 0.465% * 0.1930% (0.57 0.02 0.02) = 0.001% QB ALA 20 - HN GLN 32 12.69 +/- 0.17 0.075% * 0.1793% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 18.50 +/- 0.52 0.008% * 0.0850% (0.25 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 23.65 +/- 0.97 0.002% * 0.3289% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 24.31 +/- 1.67 0.002% * 0.0675% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 30.20 +/- 1.22 0.000% * 0.2341% (0.69 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.03 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.51, residual support = 12.4: QG GLN 32 - HN LYS+ 33 4.07 +/- 0.41 99.950% * 98.6880% (0.84 4.51 12.43) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.33 +/- 0.97 0.028% * 0.2759% (0.53 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 18.57 +/- 0.34 0.013% * 0.2759% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 20.83 +/- 0.43 0.006% * 0.4842% (0.92 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 24.86 +/- 0.89 0.002% * 0.2759% (0.53 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.11 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.36, residual support = 12.4: QB GLN 32 - HN LYS+ 33 2.95 +/- 0.07 99.959% * 98.5229% (1.00 4.36 12.43) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 13.23 +/- 0.64 0.013% * 0.3622% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 13.94 +/- 0.31 0.009% * 0.4484% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 15.94 +/- 0.90 0.004% * 0.4176% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 13.91 +/- 2.26 0.014% * 0.0698% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 25.85 +/- 0.55 0.000% * 0.0895% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 29.34 +/- 2.17 0.000% * 0.0895% (0.20 0.02 0.02) = 0.000% Distance limit 3.21 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 = 5.74, residual support = 154.6: O QB LYS+ 33 - HN LYS+ 33 2.23 +/- 0.29 99.345% * 96.9400% (0.97 5.74 154.61) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.44 +/- 0.19 0.644% * 0.1313% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 11.05 +/- 0.12 0.009% * 0.1980% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 17.10 +/- 0.76 0.001% * 0.2800% (0.80 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 18.09 +/- 0.54 0.000% * 0.3489% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 17.88 +/- 0.54 0.001% * 0.2921% (0.84 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 19.22 +/- 0.58 0.000% * 0.3497% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 19.22 +/- 0.51 0.000% * 0.3136% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 25.70 +/- 0.66 0.000% * 0.3466% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 24.50 +/- 0.51 0.000% * 0.2539% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 27.44 +/- 1.43 0.000% * 0.3034% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 25.18 +/- 0.94 0.000% * 0.0872% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 24.75 +/- 1.63 0.000% * 0.0540% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 25.70 +/- 0.54 0.000% * 0.0473% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 28.54 +/- 1.49 0.000% * 0.0540% (0.15 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.56, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.32, residual support = 154.6: HG2 LYS+ 33 - HN LYS+ 33 3.64 +/- 0.24 99.991% * 98.5798% (0.61 4.32 154.61) = 100.000% kept HG2 LYS+ 106 - HN LYS+ 33 19.73 +/- 1.49 0.005% * 0.7259% (0.97 0.02 0.02) = 0.000% QG LYS+ 81 - HN LYS+ 33 19.25 +/- 0.73 0.005% * 0.6943% (0.92 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.17 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.369, support = 5.32, residual support = 147.4: HG3 LYS+ 33 - HN LYS+ 33 3.45 +/- 1.08 82.368% * 75.5812% (0.38 5.48 154.61) = 95.306% kept HB2 LEU 31 - HN LYS+ 33 5.03 +/- 0.07 16.927% * 18.0946% (0.25 1.98 0.56) = 4.689% kept HB3 LEU 73 - HN LYS+ 33 9.42 +/- 0.39 0.395% * 0.3865% (0.53 0.02 0.02) = 0.002% HG LEU 98 - HN LYS+ 33 12.21 +/- 0.67 0.083% * 0.6372% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 11.22 +/- 0.44 0.145% * 0.3293% (0.45 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 33 15.71 +/- 0.69 0.018% * 0.4455% (0.61 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 33 16.98 +/- 0.42 0.011% * 0.6949% (0.95 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 15.97 +/- 0.56 0.017% * 0.2757% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 17.91 +/- 1.42 0.008% * 0.4159% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 17.84 +/- 0.91 0.009% * 0.3576% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 19.43 +/- 0.77 0.005% * 0.5614% (0.76 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 20.59 +/- 1.89 0.005% * 0.5614% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 21.98 +/- 0.82 0.002% * 0.7089% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 19.97 +/- 0.96 0.005% * 0.3293% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 30.35 +/- 0.46 0.000% * 0.4752% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 29.18 +/- 0.85 0.000% * 0.1454% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.563, residual support = 0.563: QD2 LEU 31 - HN LYS+ 33 4.95 +/- 0.33 99.384% * 90.3908% (0.65 0.56 0.56) = 99.967% kept QG2 VAL 83 - HN LYS+ 33 12.19 +/- 0.58 0.492% * 4.9167% (0.99 0.02 0.02) = 0.027% QD1 ILE 89 - HN LYS+ 33 15.41 +/- 0.68 0.125% * 4.6925% (0.95 0.02 0.02) = 0.007% Distance limit 4.44 A violated in 2 structures by 0.51 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 = 0.671, support = 1.9, residual support = 4.1: HA GLN 32 - HN ASN 35 3.44 +/- 0.10 66.578% * 31.4669% (0.38 2.13 7.40) = 51.100% kept HA LYS+ 33 - HN ASN 35 3.90 +/- 0.06 31.376% * 63.8782% (0.98 1.66 0.65) = 48.886% kept HA GLU- 29 - HN ASN 35 8.19 +/- 0.21 0.368% * 0.7849% (1.00 0.02 0.02) = 0.007% HB2 SER 37 - HN ASN 35 6.67 +/- 0.52 1.530% * 0.1214% (0.15 0.02 0.02) = 0.005% HA VAL 70 - HN ASN 35 9.81 +/- 0.64 0.134% * 0.6012% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 14.84 +/- 0.40 0.010% * 0.7797% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 19.23 +/- 0.85 0.002% * 0.7592% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 22.75 +/- 0.46 0.001% * 0.3234% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 26.11 +/- 0.84 0.000% * 0.6012% (0.76 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 27.31 +/- 0.58 0.000% * 0.5089% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 29.20 +/- 1.47 0.000% * 0.1751% (0.22 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.957, support = 0.02, residual support = 45.5: HA GLU- 36 - HN ASN 35 4.91 +/- 0.02 95.082% * 25.2403% (0.97 0.02 45.99) = 98.930% kept HA ASN 28 - HN ASN 35 8.07 +/- 0.18 4.881% * 5.1758% (0.20 0.02 0.02) = 1.041% kept HA LYS+ 81 - HN ASN 35 21.95 +/- 0.56 0.012% * 26.0958% (1.00 0.02 0.02) = 0.013% HA ALA 124 - HN ASN 35 22.11 +/- 1.94 0.013% * 20.9424% (0.80 0.02 0.02) = 0.012% HA ARG+ 54 - HN ASN 35 27.51 +/- 0.98 0.003% * 17.9653% (0.69 0.02 0.02) = 0.002% HA LEU 115 - HN ASN 35 23.34 +/- 0.72 0.008% * 4.5804% (0.18 0.02 0.02) = 0.002% Distance limit 3.93 A violated in 20 structures by 0.94 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.321, support = 5.52, residual support = 53.3: O HB2 ASN 35 - HN ASN 35 2.61 +/- 0.60 98.645% * 41.2626% (0.31 5.58 54.23) = 98.268% kept QE LYS+ 33 - HN ASN 35 6.31 +/- 0.54 1.258% * 57.0164% (1.00 2.38 0.65) = 1.731% kept HB2 ASN 28 - HN ASN 35 9.84 +/- 0.43 0.076% * 0.4625% (0.97 0.02 0.02) = 0.001% HB2 ASN 69 - HN ASN 35 12.61 +/- 1.30 0.017% * 0.0839% (0.18 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 35 16.66 +/- 0.53 0.003% * 0.3101% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 19.86 +/- 1.10 0.001% * 0.4157% (0.87 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 24.64 +/- 0.51 0.000% * 0.3292% (0.69 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 20.88 +/- 0.59 0.001% * 0.1195% (0.25 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.12 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 2.90 +/- 0.06 98.885% * 97.9723% (0.92 3.27 18.26) = 99.997% kept HG3 LYS+ 38 - HN ASN 35 7.25 +/- 0.40 0.443% * 0.3673% (0.57 0.02 0.02) = 0.002% QG2 THR 39 - HN ASN 35 6.71 +/- 0.24 0.664% * 0.2002% (0.31 0.02 0.02) = 0.001% QG2 THR 23 - HN ASN 35 15.53 +/- 0.34 0.004% * 0.6359% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.12 +/- 0.63 0.001% * 0.4958% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 18.02 +/- 0.44 0.002% * 0.1284% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 21.78 +/- 0.84 0.001% * 0.2002% (0.31 0.02 0.02) = 0.000% Distance limit 3.27 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 = 3.5, residual support = 99.4: O HB2 ASN 28 - HD21 ASN 28 3.74 +/- 0.47 98.554% * 97.7974% (0.97 3.50 99.40) = 99.992% kept HB2 ASP- 86 - HD21 ASN 28 8.65 +/- 0.80 1.130% * 0.5348% (0.92 0.02 0.02) = 0.006% QE LYS+ 33 - HD21 ASN 28 11.95 +/- 1.40 0.137% * 0.5196% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HD21 ASN 28 11.33 +/- 1.07 0.146% * 0.3514% (0.61 0.02 0.02) = 0.001% HB2 ASP- 78 - HD21 ASN 28 15.42 +/- 0.87 0.030% * 0.2174% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 21.65 +/- 1.34 0.003% * 0.5794% (1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 5 structures by 0.38 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.23, residual support = 99.4: O HB3 ASN 28 - HD21 ASN 28 3.72 +/- 0.22 98.931% * 98.5728% (0.90 3.23 99.40) = 99.993% kept HG2 GLN 30 - HD21 ASN 28 8.01 +/- 0.86 1.064% * 0.6783% (1.00 0.02 7.13) = 0.007% QE LYS+ 121 - HD21 ASN 28 22.88 +/- 2.32 0.002% * 0.4937% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 22.76 +/- 1.71 0.002% * 0.2552% (0.38 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.13 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.85, residual support = 14.2: QG2 VAL 24 - HD21 ASN 28 2.58 +/- 0.34 99.996% * 96.8885% (0.76 1.85 14.16) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 16.00 +/- 0.86 0.003% * 0.3425% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 20.93 +/- 1.13 0.001% * 1.2317% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 18.88 +/- 0.65 0.001% * 0.2119% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 28.36 +/- 0.89 0.000% * 1.3254% (0.97 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1121 (4.49, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.33, residual support = 42.1: O HA TRP 27 - HN ASN 28 3.64 +/- 0.00 99.993% * 99.1631% (1.00 5.33 42.08) = 100.000% kept HA ALA 91 - HN ASN 28 19.83 +/- 1.35 0.004% * 0.3433% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 21.91 +/- 0.31 0.002% * 0.2978% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 26.23 +/- 0.95 0.001% * 0.1957% (0.53 0.02 0.02) = 0.000% Distance limit 4.38 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 = 5.71, residual support = 14.2: HA VAL 24 - HN ASN 28 3.96 +/- 0.28 99.956% * 99.4606% (0.92 5.71 14.16) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.39 +/- 0.24 0.032% * 0.1552% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 19.29 +/- 0.46 0.008% * 0.1552% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 21.50 +/- 1.38 0.004% * 0.2290% (0.61 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.03 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.59, residual support = 42.1: HB2 TRP 27 - HN ASN 28 2.63 +/- 0.08 99.993% * 99.2745% (0.80 5.59 42.08) = 100.000% kept HA THR 77 - HN ASN 28 13.14 +/- 0.44 0.007% * 0.3704% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 21.32 +/- 0.25 0.000% * 0.3551% (0.80 0.02 0.02) = 0.000% Distance limit 3.31 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 = 6.93, residual support = 99.4: O HB2 ASN 28 - HN ASN 28 2.75 +/- 0.17 99.871% * 98.8758% (0.97 6.93 99.40) = 100.000% kept QE LYS+ 33 - HN ASN 28 10.43 +/- 1.49 0.060% * 0.2652% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.60 +/- 0.40 0.035% * 0.2730% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 10.83 +/- 0.80 0.031% * 0.1794% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 15.94 +/- 0.64 0.003% * 0.1110% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 20.72 +/- 1.30 0.001% * 0.2957% (1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 6.59, residual support = 99.4: O HB3 ASN 28 - HN ASN 28 3.52 +/- 0.03 96.191% * 99.2947% (0.90 6.59 99.40) = 99.987% kept HG2 GLN 30 - HN ASN 28 6.11 +/- 0.41 3.806% * 0.3352% (1.00 0.02 7.13) = 0.013% QE LYS+ 121 - HN ASN 28 23.27 +/- 2.32 0.002% * 0.2440% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 22.62 +/- 1.41 0.002% * 0.1261% (0.38 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.02 A, kept. Peak 1127 (2.19, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.484, support = 2.76, residual support = 20.5: HG3 GLU- 29 - HN ASN 28 5.10 +/- 0.26 63.008% * 44.2486% (0.20 3.95 31.47) = 59.016% kept HB2 GLU- 25 - HN ASN 28 5.60 +/- 0.13 36.538% * 52.9835% (0.90 1.04 4.61) = 40.979% kept HB2 MET 96 - HN ASN 28 12.40 +/- 0.37 0.308% * 0.3498% (0.31 0.02 0.02) = 0.002% QG GLN 17 - HN ASN 28 16.28 +/- 1.37 0.070% * 0.9076% (0.80 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 17.19 +/- 0.65 0.044% * 0.8230% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN ASN 28 18.05 +/- 0.16 0.032% * 0.6875% (0.61 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.26 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.472, support = 3.48, residual support = 14.2: QG2 VAL 24 - HN ASN 28 3.69 +/- 0.31 84.837% * 50.0199% (0.45 3.63 14.16) = 85.128% kept QG1 VAL 24 - HN ASN 28 5.00 +/- 0.68 15.154% * 48.9236% (0.61 2.62 14.16) = 14.872% kept QG1 VAL 107 - HN ASN 28 18.42 +/- 0.36 0.006% * 0.5675% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 20.74 +/- 0.99 0.003% * 0.1898% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 29.50 +/- 0.93 0.000% * 0.2993% (0.49 0.02 0.02) = 0.000% Distance limit 4.40 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 = 0.671, support = 1.89, residual support = 0.686: QG1 VAL 83 - HN ASN 28 5.37 +/- 0.36 32.557% * 48.8920% (1.00 1.39 0.70) = 48.296% kept QD2 LEU 80 - HN ASN 28 5.31 +/- 0.39 35.134% * 34.8387% (0.45 2.20 0.79) = 37.138% kept QD1 LEU 73 - HN ASN 28 5.45 +/- 0.40 32.030% * 14.9851% (0.15 2.75 0.37) = 14.563% kept QG2 ILE 89 - HN ASN 28 12.58 +/- 0.39 0.189% * 0.3998% (0.57 0.02 0.02) = 0.002% QD1 LEU 104 - HN ASN 28 16.73 +/- 0.65 0.035% * 0.4851% (0.69 0.02 0.02) = 0.001% QD1 LEU 63 - HN ASN 28 15.94 +/- 0.60 0.047% * 0.1090% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 21.36 +/- 0.69 0.008% * 0.2903% (0.41 0.02 0.02) = 0.000% Distance limit 4.68 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 = 22.6: HA VAL 24 - HN TRP 27 3.26 +/- 0.13 99.978% * 99.0502% (0.99 3.12 22.61) = 100.000% kept HA LYS+ 38 - HN TRP 27 17.06 +/- 0.20 0.005% * 0.4654% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 15.66 +/- 0.78 0.009% * 0.0785% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 17.81 +/- 0.49 0.004% * 0.1123% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 21.28 +/- 1.43 0.001% * 0.1978% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 19.75 +/- 0.73 0.002% * 0.0139% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 27.09 +/- 1.01 0.000% * 0.0575% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 26.86 +/- 1.62 0.000% * 0.0244% (0.04 0.02 0.02) = 0.000% Distance limit 3.52 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 = 5.25, residual support = 94.5: O HB2 TRP 27 - HN TRP 27 2.23 +/- 0.08 99.777% * 99.3026% (0.99 5.25 94.47) = 100.000% kept HA THR 77 - HN ALA 91 6.80 +/- 0.61 0.147% * 0.0248% (0.07 0.02 0.02) = 0.000% HD2 PRO 93 - HN ALA 91 7.58 +/- 0.40 0.071% * 0.0467% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 11.84 +/- 0.35 0.005% * 0.2008% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 20.11 +/- 0.34 0.000% * 0.3783% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 16.09 +/- 0.81 0.001% * 0.0467% (0.12 0.02 0.02) = 0.000% Distance limit 3.03 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 = 94.5: O HB3 TRP 27 - HN TRP 27 2.73 +/- 0.11 99.953% * 98.7665% (0.99 5.53 94.47) = 100.000% kept QE LYS+ 106 - HN ALA 91 11.60 +/- 2.05 0.030% * 0.0270% (0.07 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 18.13 +/- 0.35 0.001% * 0.3532% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 18.04 +/- 1.70 0.002% * 0.2186% (0.61 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 17.97 +/- 0.49 0.001% * 0.1896% (0.53 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 17.42 +/- 0.52 0.002% * 0.1482% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 15.31 +/- 0.85 0.003% * 0.0441% (0.12 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 18.98 +/- 0.48 0.001% * 0.1002% (0.28 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 17.11 +/- 1.09 0.002% * 0.0436% (0.12 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 15.53 +/- 0.73 0.003% * 0.0183% (0.05 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 19.55 +/- 0.92 0.001% * 0.0488% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 22.19 +/- 1.06 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 20.00 +/- 1.27 0.001% * 0.0060% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 28.41 +/- 0.97 0.000% * 0.0124% (0.03 0.02 0.02) = 0.000% Distance limit 3.12 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 3.75 +/- 0.37 99.868% * 96.3540% (0.53 0.75 1.50) = 99.999% kept HG2 MET 96 - HN TRP 27 14.63 +/- 0.75 0.034% * 2.9624% (0.61 0.02 0.02) = 0.001% HG2 MET 96 - HN ALA 91 12.92 +/- 1.28 0.083% * 0.3660% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 16.57 +/- 1.13 0.016% * 0.3175% (0.07 0.02 0.02) = 0.000% Distance limit 4.13 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 = 4.43, residual support = 22.1: QG2 THR 26 - HN TRP 27 2.55 +/- 0.24 99.946% * 97.5785% (0.98 4.43 22.15) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 10.71 +/- 0.36 0.021% * 0.3599% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 12.72 +/- 0.43 0.008% * 0.0787% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 20.42 +/- 1.42 0.001% * 0.4484% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 14.97 +/- 1.11 0.003% * 0.0445% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 15.55 +/- 0.75 0.002% * 0.0544% (0.12 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 17.14 +/- 0.73 0.001% * 0.0889% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 12.46 +/- 1.28 0.011% * 0.0097% (0.02 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 22.10 +/- 0.87 0.000% * 0.3435% (0.76 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 19.60 +/- 0.53 0.001% * 0.1250% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 25.84 +/- 1.53 0.000% * 0.4484% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 14.31 +/- 0.83 0.004% * 0.0110% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 24.64 +/- 1.30 0.000% * 0.1250% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 21.76 +/- 1.20 0.000% * 0.0554% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 25.50 +/- 0.73 0.000% * 0.0889% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 24.15 +/- 1.45 0.000% * 0.0554% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 23.71 +/- 1.20 0.000% * 0.0424% (0.09 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 21.04 +/- 1.15 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 22.01 +/- 1.10 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 22.89 +/- 1.19 0.000% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.834, support = 2.51, residual support = 10.2: QD2 LEU 80 - HN TRP 27 4.14 +/- 0.34 62.921% * 38.3214% (0.76 2.44 5.92) = 64.167% kept QD1 LEU 73 - HN TRP 27 5.08 +/- 0.52 23.295% * 55.0888% (1.00 2.69 18.38) = 34.151% kept QG1 VAL 83 - HN TRP 27 5.46 +/- 0.41 12.434% * 5.0773% (0.15 1.60 5.28) = 1.680% kept QG2 VAL 41 - HN TRP 27 8.66 +/- 0.23 0.751% * 0.0556% (0.14 0.02 0.02) = 0.001% QD1 LEU 63 - HN TRP 27 15.44 +/- 0.60 0.024% * 0.4098% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.24 +/- 0.70 0.167% * 0.0388% (0.09 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 16.66 +/- 0.87 0.016% * 0.2491% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.55 +/- 0.70 0.011% * 0.2161% (0.53 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 14.55 +/- 1.11 0.037% * 0.0506% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 10.57 +/- 0.64 0.236% * 0.0078% (0.02 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 14.34 +/- 0.69 0.036% * 0.0506% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 20.59 +/- 0.69 0.004% * 0.3289% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 15.78 +/- 0.63 0.020% * 0.0406% (0.10 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 16.34 +/- 0.86 0.017% * 0.0308% (0.07 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 19.05 +/- 1.05 0.007% * 0.0267% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 15.46 +/- 1.07 0.024% * 0.0069% (0.02 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.03 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.939, support = 0.0198, residual support = 1.98: QG2 VAL 75 - HN TRP 27 4.95 +/- 0.08 98.037% * 43.3149% (0.95 0.02 1.99) = 99.215% kept QG2 VAL 42 - HN TRP 27 12.12 +/- 1.12 0.572% * 45.6877% (1.00 0.02 0.02) = 0.610% QG2 VAL 75 - HN ALA 91 10.43 +/- 0.83 1.242% * 5.3521% (0.12 0.02 0.02) = 0.155% QG2 VAL 42 - HN ALA 91 14.88 +/- 1.15 0.149% * 5.6453% (0.12 0.02 0.02) = 0.020% Distance limit 4.32 A violated in 12 structures by 0.63 A, eliminated. Peak unassigned. Peak 1138 (4.49, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.993, support = 0.0199, residual support = 94.1: HA TRP 27 - HE1 TRP 27 5.93 +/- 0.25 99.506% * 30.5528% (1.00 0.02 94.47) = 99.562% kept HA ALA 91 - HE1 TRP 27 16.53 +/- 1.82 0.307% * 28.9660% (0.95 0.02 0.02) = 0.291% HA VAL 107 - HE1 TRP 27 17.46 +/- 0.35 0.160% * 25.5766% (0.84 0.02 0.02) = 0.134% HA PRO 52 - HE1 TRP 27 23.59 +/- 1.09 0.028% * 14.9047% (0.49 0.02 0.02) = 0.013% Distance limit 4.66 A violated in 20 structures by 1.26 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.64, support = 1.32, residual support = 11.3: QG1 VAL 83 - HE1 TRP 27 3.42 +/- 1.30 75.225% * 16.2657% (0.41 1.09 5.28) = 50.767% kept QD1 LEU 73 - HE1 TRP 27 5.74 +/- 0.88 21.731% * 50.4370% (0.87 1.61 18.38) = 45.475% kept QD2 LEU 80 - HE1 TRP 27 5.97 +/- 0.96 2.908% * 31.1193% (0.99 0.87 5.92) = 3.755% kept QD1 LEU 104 - HE1 TRP 27 13.72 +/- 1.14 0.063% * 0.6275% (0.87 0.02 0.02) = 0.002% QD1 LEU 63 - HE1 TRP 27 13.55 +/- 0.53 0.041% * 0.6275% (0.87 0.02 0.02) = 0.001% QD2 LEU 63 - HE1 TRP 27 14.79 +/- 0.71 0.027% * 0.2011% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HE1 TRP 27 18.82 +/- 0.64 0.005% * 0.7218% (1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.01 A, kept. Peak 1140 (0.05, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.792, support = 1.16, residual support = 8.64: QG2 VAL 43 - HE1 TRP 27 4.14 +/- 0.32 61.389% * 60.4128% (0.99 0.88 7.58) = 70.814% kept QD2 LEU 31 - HE1 TRP 27 4.68 +/- 0.94 38.611% * 39.5872% (0.31 1.84 11.19) = 29.186% kept Distance limit 3.73 A violated in 0 structures by 0.12 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.57, residual support = 28.7: HB2 GLU- 25 - HN THR 26 2.64 +/- 0.15 94.189% * 98.9541% (0.90 5.57 28.68) = 99.995% kept HG3 GLU- 29 - HN THR 26 4.44 +/- 0.51 5.804% * 0.0784% (0.20 0.02 1.75) = 0.005% QG GLN 17 - HN THR 26 15.72 +/- 1.45 0.003% * 0.3172% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 15.36 +/- 0.47 0.003% * 0.1223% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 19.21 +/- 0.72 0.001% * 0.2877% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 21.14 +/- 0.12 0.000% * 0.2403% (0.61 0.02 0.02) = 0.000% Distance limit 3.44 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 = 28.7: HB3 GLU- 25 - HN THR 26 3.11 +/- 0.17 98.627% * 95.5057% (0.57 5.27 28.68) = 99.993% kept HG3 GLN 30 - HN THR 26 6.85 +/- 0.59 1.020% * 0.5351% (0.84 0.02 5.89) = 0.006% HB2 GLN 30 - HN THR 26 8.34 +/- 0.38 0.282% * 0.3371% (0.53 0.02 5.89) = 0.001% HB ILE 19 - HN THR 26 10.90 +/- 0.54 0.058% * 0.1268% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 15.75 +/- 0.96 0.006% * 0.4896% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.12 +/- 0.63 0.004% * 0.4896% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 22.80 +/- 1.12 0.001% * 0.6392% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 21.65 +/- 0.88 0.001% * 0.3886% (0.61 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 23.18 +/- 1.24 0.001% * 0.1977% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 29.31 +/- 0.55 0.000% * 0.5351% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 25.02 +/- 1.01 0.000% * 0.1598% (0.25 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 28.29 +/- 0.78 0.000% * 0.3371% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 25.61 +/- 1.15 0.000% * 0.1598% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 24.07 +/- 0.77 0.000% * 0.0989% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.50, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 35.7: QG2 THR 26 - HN THR 26 3.20 +/- 0.14 99.962% * 98.0842% (0.95 4.46 35.72) = 100.000% kept HB2 LYS+ 74 - HN THR 26 12.29 +/- 0.49 0.033% * 0.4611% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 21.90 +/- 1.50 0.001% * 0.4172% (0.90 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 19.35 +/- 0.75 0.002% * 0.2085% (0.45 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 23.74 +/- 0.88 0.001% * 0.2085% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 28.37 +/- 1.55 0.000% * 0.3885% (0.84 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 26.38 +/- 0.75 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 26.75 +/- 1.17 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.603, support = 0.0197, residual support = 0.0197: HB2 LEU 31 - HN THR 26 9.01 +/- 0.27 44.893% * 11.0578% (0.69 0.02 0.02) = 51.758% kept HB3 LEU 80 - HN THR 26 9.03 +/- 0.55 45.066% * 8.4695% (0.53 0.02 0.02) = 39.796% kept QG2 THR 77 - HN THR 26 12.84 +/- 0.33 5.344% * 7.8357% (0.49 0.02 0.02) = 4.366% kept QB ALA 88 - HN THR 26 17.08 +/- 0.41 0.974% * 13.9639% (0.87 0.02 0.02) = 1.419% kept HB3 ASP- 44 - HN THR 26 14.57 +/- 0.92 2.696% * 4.9686% (0.31 0.02 0.02) = 1.397% kept HG2 LYS+ 38 - HN THR 26 20.10 +/- 0.25 0.363% * 16.0623% (1.00 0.02 0.02) = 0.607% HG2 LYS+ 99 - HN THR 26 21.95 +/- 0.58 0.217% * 15.5357% (0.97 0.02 0.02) = 0.352% HB2 LEU 63 - HN THR 26 20.52 +/- 0.94 0.328% * 6.6181% (0.41 0.02 0.02) = 0.227% HG2 LYS+ 111 - HN THR 26 28.95 +/- 0.71 0.041% * 12.3026% (0.76 0.02 0.02) = 0.053% QB ALA 124 - HN THR 26 26.58 +/- 1.66 0.078% * 3.1858% (0.20 0.02 0.02) = 0.026% Distance limit 4.38 A violated in 20 structures by 3.50 A, eliminated. Peak unassigned. Peak 1145 (3.76, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.62, residual support = 38.7: O HA VAL 24 - HN GLU- 25 3.59 +/- 0.03 99.994% * 99.4524% (0.92 5.62 38.66) = 100.000% kept HA LYS+ 38 - HN GLU- 25 20.04 +/- 0.19 0.003% * 0.1576% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 21.51 +/- 0.53 0.002% * 0.1576% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 25.29 +/- 1.41 0.001% * 0.2325% (0.61 0.02 0.02) = 0.000% Distance limit 4.05 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 = 6.19, residual support = 127.3: O HB2 GLU- 25 - HN GLU- 25 2.67 +/- 0.49 97.986% * 98.5942% (0.61 6.19 127.33) = 99.996% kept HG3 GLU- 29 - HN GLU- 25 6.01 +/- 0.76 1.262% * 0.2356% (0.45 0.02 0.25) = 0.003% HB3 GLU- 29 - HN GLU- 25 7.23 +/- 0.91 0.748% * 0.0811% (0.15 0.02 0.25) = 0.001% QG GLN 17 - HN GLU- 25 18.05 +/- 1.40 0.002% * 0.2558% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 18.23 +/- 0.78 0.001% * 0.1461% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 22.63 +/- 0.13 0.000% * 0.4712% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 21.14 +/- 0.73 0.001% * 0.2160% (0.41 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.06 A, kept. Peak 1147 (2.02, 8.78, 120.28 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.98, residual support = 127.3: O HB3 GLU- 25 - HN GLU- 25 2.66 +/- 0.69 99.798% * 96.0232% (0.57 5.98 127.33) = 99.999% kept HG3 GLN 30 - HN GLU- 25 9.44 +/- 0.59 0.125% * 0.4735% (0.84 0.02 0.02) = 0.001% HB2 GLN 30 - HN GLU- 25 10.56 +/- 0.37 0.057% * 0.2983% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 13.37 +/- 0.49 0.014% * 0.1122% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.19 +/- 0.97 0.002% * 0.4332% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 19.61 +/- 0.55 0.001% * 0.4332% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 22.38 +/- 0.86 0.001% * 0.3438% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 25.21 +/- 1.00 0.000% * 0.5656% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 23.15 +/- 1.29 0.001% * 0.1750% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 29.83 +/- 0.62 0.000% * 0.4735% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 25.53 +/- 1.03 0.000% * 0.1414% (0.25 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 29.74 +/- 0.80 0.000% * 0.2983% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 26.59 +/- 1.19 0.000% * 0.1414% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 26.39 +/- 0.85 0.000% * 0.0875% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.04 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 6.37: QG2 THR 23 - HN GLU- 25 4.20 +/- 0.12 99.665% * 98.6341% (0.73 3.31 6.37) = 99.999% kept QG2 THR 77 - HN GLU- 25 12.51 +/- 0.37 0.148% * 0.5957% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 12.61 +/- 0.20 0.137% * 0.3079% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 15.89 +/- 0.51 0.035% * 0.2798% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 18.14 +/- 0.41 0.016% * 0.1826% (0.22 0.02 0.02) = 0.000% Distance limit 4.17 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 = 4.79, residual support = 38.7: QG2 VAL 24 - HN GLU- 25 3.12 +/- 0.48 99.998% * 99.2736% (0.97 4.79 38.66) = 100.000% kept HG LEU 63 - HN GLU- 25 23.93 +/- 0.93 0.001% * 0.3726% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLU- 25 20.95 +/- 0.42 0.001% * 0.1612% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 30.56 +/- 1.03 0.000% * 0.1926% (0.45 0.02 0.02) = 0.000% Distance limit 3.56 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 = 127.3: HG2 GLU- 25 - HN GLU- 25 3.85 +/- 0.44 99.969% * 99.4441% (0.97 5.40 127.33) = 100.000% kept HB3 TRP 87 - HN GLU- 25 15.76 +/- 0.65 0.025% * 0.1179% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 20.45 +/- 0.56 0.005% * 0.1859% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 31.46 +/- 0.81 0.000% * 0.1570% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 32.77 +/- 0.68 0.000% * 0.0952% (0.25 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.02 A, kept. Peak 1151 (3.76, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.34, residual support = 65.7: O HA VAL 24 - HN VAL 24 2.79 +/- 0.03 99.999% * 99.2921% (0.92 4.34 65.73) = 100.000% kept HA ALA 61 - HN VAL 24 20.74 +/- 0.47 0.001% * 0.2037% (0.41 0.02 0.02) = 0.000% HA LYS+ 38 - HN VAL 24 21.21 +/- 0.28 0.001% * 0.2037% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 25.48 +/- 1.44 0.000% * 0.3005% (0.61 0.02 0.02) = 0.000% Distance limit 3.64 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 = 65.7: O HB VAL 24 - HN VAL 24 2.24 +/- 0.25 99.772% * 98.7879% (0.95 4.68 65.73) = 100.000% kept HB3 GLU- 79 - HN VAL 24 6.73 +/- 0.98 0.221% * 0.0688% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HN VAL 24 11.65 +/- 0.46 0.006% * 0.3999% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 23.55 +/- 0.70 0.000% * 0.4371% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 25.58 +/- 0.81 0.000% * 0.3063% (0.69 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.43, residual support = 25.1: QG2 THR 23 - HN VAL 24 3.56 +/- 0.14 99.776% * 99.1624% (0.73 5.43 25.14) = 99.999% kept QG2 THR 77 - HN VAL 24 10.57 +/- 0.39 0.153% * 0.3653% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN VAL 24 13.36 +/- 0.28 0.037% * 0.1888% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 14.37 +/- 0.66 0.025% * 0.1716% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 16.73 +/- 0.40 0.010% * 0.1120% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.846, support = 4.17, residual support = 65.7: QG1 VAL 24 - HN VAL 24 2.52 +/- 0.58 78.452% * 77.1725% (0.90 4.09 65.73) = 92.773% kept QG2 VAL 24 - HN VAL 24 3.50 +/- 0.23 21.539% * 21.8965% (0.20 5.26 65.73) = 7.227% kept HB3 LEU 31 - HN VAL 24 12.36 +/- 0.41 0.009% * 0.0937% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 19.94 +/- 0.49 0.000% * 0.4171% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 30.09 +/- 0.86 0.000% * 0.3370% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 26.38 +/- 0.85 0.000% * 0.0833% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.58, 9.21, 123.27 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 2.87, residual support = 9.04: QD2 LEU 80 - HN VAL 24 2.73 +/- 0.40 95.300% * 96.2950% (0.76 2.87 9.04) = 99.992% kept QG1 VAL 83 - HN VAL 24 5.01 +/- 0.54 4.539% * 0.1355% (0.15 0.02 0.91) = 0.007% QD1 LEU 73 - HN VAL 24 8.54 +/- 0.70 0.139% * 0.8763% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN VAL 24 11.76 +/- 0.37 0.019% * 0.1189% (0.14 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 17.86 +/- 0.57 0.002% * 0.8763% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 19.34 +/- 0.86 0.001% * 0.5327% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 20.42 +/- 0.90 0.001% * 0.4621% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 22.45 +/- 0.66 0.000% * 0.7032% (0.80 0.02 0.02) = 0.000% Distance limit 3.63 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 = 5.04, residual support = 23.3: HB2 HIS 22 - HN THR 23 4.31 +/- 0.49 99.983% * 99.6126% (0.99 5.04 23.32) = 100.000% kept HA LEU 63 - HN THR 23 20.80 +/- 0.44 0.009% * 0.3334% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 21.99 +/- 2.04 0.008% * 0.0540% (0.14 0.02 0.02) = 0.000% Distance limit 4.34 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 = 5.65, residual support = 23.3: HB3 HIS 22 - HN THR 23 4.07 +/- 0.17 99.980% * 99.7189% (0.76 5.65 23.32) = 100.000% kept HD3 ARG+ 54 - HN THR 23 21.07 +/- 2.31 0.008% * 0.1898% (0.41 0.02 0.02) = 0.000% HB2 PHE 95 - HN THR 23 18.44 +/- 0.54 0.012% * 0.0913% (0.20 0.02 0.02) = 0.000% Distance limit 4.20 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 = 1.93, residual support = 3.93: HB3 CYS 21 - HN THR 23 3.57 +/- 0.52 100.000% *100.0000% (1.00 1.93 3.93) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.01 A, kept. Peak 1159 (1.49, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 2.08, residual support = 14.1: QG2 THR 26 - HN THR 23 2.79 +/- 0.30 99.906% * 94.8643% (0.73 2.08 14.13) = 99.999% kept HB2 LYS+ 74 - HN THR 23 9.28 +/- 0.63 0.091% * 1.1903% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN THR 23 19.41 +/- 0.87 0.001% * 0.9137% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 23 20.04 +/- 1.49 0.001% * 0.8140% (0.65 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 23.98 +/- 1.04 0.000% * 0.6125% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 24.89 +/- 0.52 0.000% * 0.6125% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 22.34 +/- 0.91 0.000% * 0.2802% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 26.73 +/- 1.41 0.000% * 0.7124% (0.57 0.02 0.02) = 0.000% Distance limit 4.21 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 3.48 +/- 0.13 99.745% * 97.7219% (0.41 4.79 19.35) = 99.998% kept QG2 THR 77 - HN THR 23 10.04 +/- 0.48 0.187% * 0.9569% (0.97 0.02 0.02) = 0.002% QB ALA 88 - HN THR 23 15.64 +/- 0.50 0.013% * 0.6414% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN THR 23 12.33 +/- 0.29 0.052% * 0.1530% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 22.15 +/- 0.37 0.002% * 0.3060% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 22.57 +/- 0.62 0.001% * 0.2208% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.322, support = 2.02, residual support = 5.69: QD2 LEU 80 - HN THR 23 3.47 +/- 0.67 55.216% * 41.9913% (0.20 2.60 5.69) = 50.249% kept QD1 LEU 80 - HN THR 23 3.77 +/- 1.09 43.700% * 52.5096% (0.45 1.43 5.69) = 49.730% kept QD1 LEU 73 - HN THR 23 6.77 +/- 0.28 0.999% * 0.8591% (0.53 0.02 0.02) = 0.019% QG2 VAL 41 - HN THR 23 11.01 +/- 0.42 0.049% * 1.0563% (0.65 0.02 0.02) = 0.001% QD2 LEU 98 - HN THR 23 12.45 +/- 0.50 0.025% * 0.7320% (0.45 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 17.13 +/- 0.82 0.004% * 1.6292% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 15.70 +/- 0.45 0.006% * 0.8591% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 20.20 +/- 0.68 0.001% * 0.3635% (0.22 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 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 2.70 +/- 0.38 99.999% * 99.5720% (0.98 3.45 33.48) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 19.80 +/- 2.37 0.001% * 0.4280% (0.73 0.02 0.02) = 0.000% Distance limit 3.90 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 = 6.53, residual support = 160.6: HG3 ARG+ 54 - HN ARG+ 54 3.67 +/- 0.33 80.164% * 95.0203% (0.26 6.55 160.93) = 99.827% kept QB ALA 57 - HN ARG+ 54 4.99 +/- 0.63 15.662% * 0.7979% (0.72 0.02 0.02) = 0.164% QB ALA 57 - HN ASP- 62 6.20 +/- 0.10 3.741% * 0.1493% (0.14 0.02 0.02) = 0.007% HD3 LYS+ 111 - HN ARG+ 54 13.73 +/- 1.20 0.056% * 0.8361% (0.76 0.02 0.02) = 0.001% HD2 LYS+ 74 - HN ARG+ 54 11.60 +/- 0.92 0.091% * 0.4681% (0.42 0.02 0.02) = 0.001% HD2 LYS+ 74 - HN ASP- 62 10.35 +/- 0.97 0.186% * 0.0876% (0.08 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 12.80 +/- 0.73 0.051% * 0.1915% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 13.88 +/- 0.64 0.033% * 0.0543% (0.05 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 17.88 +/- 1.60 0.007% * 0.1915% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 23.35 +/- 0.82 0.001% * 1.0234% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 17.62 +/- 0.41 0.007% * 0.1564% (0.14 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 24.81 +/- 1.06 0.001% * 1.0234% (0.93 0.02 0.02) = 0.000% Distance limit 4.11 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 = 3.39, residual support = 29.0: O HB2 CYS 21 - HN CYS 21 2.51 +/- 0.32 99.954% * 99.3989% (0.90 3.39 29.02) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.62 +/- 0.57 0.026% * 0.1144% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.35 +/- 1.02 0.017% * 0.0637% (0.10 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 21.38 +/- 0.76 0.000% * 0.2016% (0.31 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 16.34 +/- 0.36 0.002% * 0.0362% (0.06 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 21.21 +/- 0.63 0.000% * 0.1851% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 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 = 3.33, residual support = 29.0: O HB3 CYS 21 - HN CYS 21 3.53 +/- 0.15 99.957% * 98.9098% (0.53 3.33 29.02) = 100.000% kept HG2 MET 96 - HN CYS 21 14.38 +/- 0.34 0.023% * 0.6856% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 14.85 +/- 0.53 0.019% * 0.2166% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 22.57 +/- 0.56 0.002% * 0.1879% (0.17 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.279, support = 0.0188, residual support = 0.185: HG LEU 123 - HN ILE 119 6.72 +/- 0.68 56.576% * 3.5886% (0.32 0.02 0.26) = 69.399% kept QB LYS+ 66 - HN ILE 119 8.23 +/- 0.85 18.674% * 2.1815% (0.19 0.02 0.02) = 13.925% kept HB3 ASP- 105 - HN ILE 119 8.33 +/- 0.26 16.089% * 1.1101% (0.10 0.02 0.02) = 6.105% kept HB VAL 41 - HN CYS 21 13.44 +/- 0.91 0.936% * 9.1141% (0.80 0.02 0.02) = 2.915% kept QB LYS+ 33 - HN CYS 21 11.61 +/- 0.30 2.101% * 2.5341% (0.22 0.02 0.02) = 1.820% kept HG2 PRO 93 - HN CYS 21 15.01 +/- 0.93 0.496% * 3.8825% (0.34 0.02 0.02) = 0.658% QB LYS+ 66 - HN CYS 21 16.33 +/- 0.43 0.278% * 6.9036% (0.61 0.02 0.02) = 0.656% HG12 ILE 103 - HN CYS 21 17.83 +/- 0.50 0.165% * 10.5070% (0.92 0.02 0.02) = 0.592% HB3 PRO 52 - HN ILE 119 15.18 +/- 1.09 0.466% * 3.5886% (0.32 0.02 0.02) = 0.571% HG3 PRO 68 - HN ILE 119 15.00 +/- 2.45 1.069% * 1.4786% (0.13 0.02 0.02) = 0.540% HB3 PRO 52 - HN CYS 21 18.78 +/- 1.35 0.137% * 11.3569% (1.00 0.02 0.02) = 0.531% HG2 ARG+ 54 - HN CYS 21 16.10 +/- 1.61 0.340% * 3.8825% (0.34 0.02 0.02) = 0.451% HG2 PRO 93 - HN ILE 119 13.44 +/- 0.50 0.903% * 1.2268% (0.11 0.02 0.02) = 0.379% HG12 ILE 103 - HN ILE 119 16.83 +/- 0.55 0.234% * 3.3201% (0.29 0.02 0.02) = 0.266% HB VAL 41 - HN ILE 119 17.16 +/- 0.57 0.211% * 2.8799% (0.25 0.02 0.02) = 0.207% HG3 PRO 68 - HN CYS 21 19.19 +/- 0.62 0.106% * 4.6793% (0.41 0.02 0.02) = 0.170% HB3 ASP- 105 - HN CYS 21 18.94 +/- 0.54 0.112% * 3.5131% (0.31 0.02 0.02) = 0.135% HG LEU 123 - HN CYS 21 23.43 +/- 0.87 0.033% * 11.3569% (1.00 0.02 0.02) = 0.127% HB3 GLN 90 - HN CYS 21 17.57 +/- 0.63 0.177% * 1.9934% (0.18 0.02 0.02) = 0.120% HB ILE 103 - HN CYS 21 19.99 +/- 0.45 0.082% * 4.2718% (0.38 0.02 0.02) = 0.120% HB ILE 103 - HN ILE 119 16.56 +/- 0.49 0.257% * 1.3499% (0.12 0.02 0.02) = 0.119% HG2 ARG+ 54 - HN ILE 119 17.69 +/- 0.54 0.175% * 1.2268% (0.11 0.02 0.02) = 0.073% QB LYS+ 102 - HN CYS 21 20.21 +/- 0.64 0.077% * 1.9934% (0.18 0.02 0.02) = 0.052% QB LYS+ 102 - HN ILE 119 16.95 +/- 0.37 0.224% * 0.6299% (0.06 0.02 0.02) = 0.048% QB LYS+ 33 - HN ILE 119 21.42 +/- 0.66 0.055% * 0.8007% (0.07 0.02 0.02) = 0.015% HB3 GLN 90 - HN ILE 119 23.76 +/- 0.45 0.029% * 0.6299% (0.06 0.02 0.02) = 0.006% Distance limit 3.48 A violated in 20 structures by 2.63 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.488, support = 5.81, residual support = 165.7: HG13 ILE 119 - HN ILE 119 2.98 +/- 0.79 69.980% * 40.6406% (0.31 6.94 251.71) = 63.759% kept QB ALA 20 - HN CYS 21 3.54 +/- 0.02 27.996% * 57.7392% (0.80 3.81 14.37) = 36.239% kept QG2 VAL 107 - HN ILE 119 6.07 +/- 0.26 1.209% * 0.0266% (0.07 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN ILE 119 7.18 +/- 0.15 0.395% * 0.0491% (0.13 0.02 0.56) = 0.000% QG1 VAL 24 - HN CYS 21 8.87 +/- 0.56 0.135% * 0.1167% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ILE 119 8.82 +/- 1.25 0.256% * 0.0491% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.25 +/- 0.36 0.017% * 0.3649% (0.97 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.29 +/- 0.53 0.007% * 0.0842% (0.22 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 18.88 +/- 0.77 0.001% * 0.3707% (0.98 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 18.36 +/- 0.68 0.002% * 0.0957% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.79 +/- 0.83 0.000% * 0.1555% (0.41 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 22.13 +/- 1.22 0.001% * 0.1153% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.81 +/- 1.21 0.000% * 0.1555% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 22.71 +/- 1.67 0.000% * 0.0369% (0.10 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.49, support = 1.45, residual support = 4.34: QD2 LEU 73 - HN CYS 21 5.49 +/- 0.43 29.213% * 71.8607% (0.57 1.65 5.62) = 76.400% kept QD1 ILE 19 - HN CYS 21 5.20 +/- 0.49 40.618% * 14.5879% (0.22 0.85 0.22) = 21.564% kept QG2 VAL 18 - HN CYS 21 6.99 +/- 0.54 6.844% * 5.9660% (0.65 0.12 0.02) = 1.486% kept QG2 THR 46 - HN CYS 21 6.31 +/- 0.45 12.478% * 0.8080% (0.53 0.02 0.02) = 0.367% QG1 VAL 43 - HN CYS 21 8.65 +/- 0.35 1.772% * 1.3321% (0.87 0.02 0.02) = 0.086% QD1 ILE 56 - HN ILE 119 6.84 +/- 0.23 7.210% * 0.1498% (0.10 0.02 0.02) = 0.039% HG LEU 31 - HN CYS 21 9.77 +/- 0.70 0.917% * 1.1152% (0.73 0.02 0.02) = 0.037% QG1 VAL 41 - HN CYS 21 12.19 +/- 0.51 0.224% * 1.5053% (0.98 0.02 0.02) = 0.012% QG2 VAL 18 - HN ILE 119 11.50 +/- 0.56 0.331% * 0.3139% (0.20 0.02 0.02) = 0.004% QG1 VAL 43 - HN ILE 119 13.80 +/- 0.38 0.106% * 0.4209% (0.27 0.02 0.02) = 0.002% QD1 ILE 56 - HN CYS 21 14.47 +/- 0.44 0.079% * 0.4740% (0.31 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 119 15.44 +/- 0.51 0.054% * 0.4757% (0.31 0.02 0.02) = 0.001% QD2 LEU 73 - HN ILE 119 14.68 +/- 1.03 0.082% * 0.2747% (0.18 0.02 0.02) = 0.001% QG2 THR 46 - HN ILE 119 15.94 +/- 0.44 0.045% * 0.2553% (0.17 0.02 0.02) = 0.000% HG LEU 31 - HN ILE 119 21.50 +/- 0.95 0.008% * 0.3524% (0.23 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 119 18.62 +/- 0.77 0.018% * 0.1080% (0.07 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.32 A, kept. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.282, support = 4.3, residual support = 8.85: QD2 LEU 115 - HN ILE 119 3.72 +/- 0.32 61.636% * 11.4949% (0.07 4.35 11.76) = 53.030% kept QD1 LEU 73 - HN CYS 21 5.31 +/- 0.26 7.303% * 84.9832% (0.53 4.30 5.62) = 46.451% kept QD2 LEU 63 - HN ILE 119 4.95 +/- 0.74 15.652% * 0.2370% (0.32 0.02 0.02) = 0.278% QD1 LEU 80 - HN CYS 21 6.42 +/- 1.49 5.178% * 0.3370% (0.45 0.02 0.02) = 0.131% QD1 LEU 63 - HN ILE 119 5.41 +/- 0.22 6.705% * 0.1249% (0.17 0.02 0.02) = 0.063% QD2 LEU 80 - HN CYS 21 6.37 +/- 0.75 3.105% * 0.1487% (0.20 0.02 0.02) = 0.035% QG2 VAL 41 - HN CYS 21 9.79 +/- 0.59 0.198% * 0.4862% (0.65 0.02 0.02) = 0.007% QD2 LEU 98 - HN CYS 21 11.37 +/- 0.56 0.079% * 0.3370% (0.45 0.02 0.02) = 0.002% QD2 LEU 63 - HN CYS 21 13.31 +/- 0.89 0.033% * 0.7499% (1.00 0.02 0.02) = 0.002% QD1 LEU 63 - HN CYS 21 11.89 +/- 0.45 0.058% * 0.3954% (0.53 0.02 0.02) = 0.002% QD2 LEU 98 - HN ILE 119 14.41 +/- 0.87 0.020% * 0.1065% (0.14 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 119 15.32 +/- 0.58 0.013% * 0.1536% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 16.25 +/- 0.65 0.009% * 0.1673% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 16.46 +/- 0.62 0.008% * 0.1249% (0.17 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 20.90 +/- 1.36 0.002% * 0.1065% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 20.73 +/- 0.86 0.002% * 0.0470% (0.06 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.285, support = 5.62, residual support = 35.1: HN THR 118 - HN ILE 119 2.51 +/- 0.09 96.950% * 48.4598% (0.28 5.69 35.75) = 97.066% kept HN GLN 116 - HN ILE 119 4.54 +/- 0.07 2.853% * 49.7511% (0.53 3.09 14.77) = 2.932% kept HN GLU- 114 - HN ILE 119 7.62 +/- 0.22 0.132% * 0.5792% (0.95 0.02 0.02) = 0.002% HN PHE 60 - HN ILE 119 8.82 +/- 0.19 0.053% * 0.0829% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 15.59 +/- 0.78 0.002% * 0.5792% (0.95 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 13.01 +/- 0.34 0.005% * 0.1830% (0.30 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 13.42 +/- 0.39 0.004% * 0.0262% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 22.74 +/- 0.66 0.000% * 0.1830% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 21.74 +/- 0.55 0.000% * 0.1018% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 21.56 +/- 0.56 0.000% * 0.0538% (0.09 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.466, support = 2.61, residual support = 15.2: QE PHE 59 - HN ILE 119 3.66 +/- 0.30 85.808% * 24.8015% (0.22 2.93 17.47) = 68.550% kept HN HIS 122 - HN ILE 119 5.05 +/- 0.15 13.309% * 73.3385% (1.00 1.93 10.14) = 31.439% kept HN PHE 59 - HN ILE 119 8.04 +/- 0.20 0.816% * 0.4309% (0.57 0.02 17.47) = 0.011% HH2 TRP 87 - HN CYS 21 14.30 +/- 0.41 0.026% * 0.2400% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 20.70 +/- 0.61 0.003% * 0.7594% (1.00 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 16.09 +/- 0.39 0.013% * 0.1362% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN CYS 21 14.85 +/- 1.11 0.024% * 0.0535% (0.07 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 21.03 +/- 0.87 0.003% * 0.2400% (0.32 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.71, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.01, residual support = 14.4: HN ALA 20 - HN CYS 21 4.23 +/- 0.05 99.994% * 99.7903% (0.95 3.01 14.37) = 100.000% kept HN ALA 20 - HN ILE 119 21.33 +/- 0.65 0.006% * 0.2097% (0.30 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.02 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 48.8: T HN ALA 120 - HN ILE 119 2.76 +/- 0.06 97.396% * 99.4047% (1.00 10.00 5.97 48.83) = 99.998% kept HE21 GLN 116 - HN ILE 119 5.31 +/- 0.67 2.522% * 0.0796% (0.80 1.00 0.02 14.77) = 0.002% HN ALA 57 - HN ILE 119 11.62 +/- 0.61 0.019% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN ILE 119 10.76 +/- 0.21 0.028% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 12.09 +/- 2.13 0.028% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 22.86 +/- 0.62 0.000% * 0.3141% (0.32 10.00 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 15.01 +/- 0.50 0.004% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 20.07 +/- 1.08 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 22.93 +/- 1.51 0.000% * 0.0252% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 18.58 +/- 1.81 0.001% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 24.90 +/- 1.41 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 24.79 +/- 1.29 0.000% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1176 (3.87, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.49, residual support = 35.8: HB THR 118 - HN ILE 119 2.99 +/- 0.14 99.951% * 98.1144% (0.98 5.49 35.75) = 100.000% kept QB SER 13 - HN CYS 21 14.26 +/- 1.90 0.015% * 0.0836% (0.23 0.02 0.02) = 0.000% HB3 SER 82 - HN CYS 21 13.55 +/- 0.82 0.013% * 0.0474% (0.13 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 15.36 +/- 0.68 0.006% * 0.1033% (0.28 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 14.97 +/- 0.50 0.007% * 0.0880% (0.24 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 19.41 +/- 0.89 0.001% * 0.2786% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN ILE 119 20.06 +/- 0.47 0.001% * 0.3269% (0.90 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.95 +/- 0.56 0.003% * 0.1033% (0.28 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 22.72 +/- 0.81 0.001% * 0.3269% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 19.41 +/- 0.56 0.001% * 0.1129% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 23.28 +/- 0.83 0.000% * 0.2647% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 27.76 +/- 0.69 0.000% * 0.1499% (0.41 0.02 0.02) = 0.000% Distance limit 3.28 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 = 7.36, residual support = 251.7: HG12 ILE 119 - HN ILE 119 2.66 +/- 0.38 99.134% * 97.5841% (0.90 7.36 251.71) = 99.999% kept HB2 ASP- 44 - HN CYS 21 7.45 +/- 0.83 0.360% * 0.0838% (0.28 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 8.74 +/- 0.60 0.114% * 0.0902% (0.30 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ILE 119 7.74 +/- 0.29 0.249% * 0.0400% (0.14 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 10.39 +/- 0.91 0.048% * 0.0492% (0.17 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 12.11 +/- 1.73 0.023% * 0.0863% (0.29 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 13.83 +/- 0.76 0.007% * 0.2653% (0.90 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 14.10 +/- 0.89 0.006% * 0.2855% (0.97 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 11.76 +/- 1.14 0.020% * 0.0748% (0.25 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 17.74 +/- 3.51 0.025% * 0.0319% (0.11 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 15.10 +/- 1.11 0.005% * 0.0926% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 18.24 +/- 1.05 0.001% * 0.2369% (0.80 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 17.49 +/- 1.11 0.002% * 0.1216% (0.41 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 21.37 +/- 1.76 0.001% * 0.2731% (0.92 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 20.98 +/- 0.71 0.001% * 0.2932% (0.99 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 19.70 +/- 0.99 0.001% * 0.0838% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 18.16 +/- 0.97 0.002% * 0.0384% (0.13 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 27.50 +/- 1.01 0.000% * 0.1556% (0.53 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 27.51 +/- 2.48 0.000% * 0.1009% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.25 +/- 0.66 0.001% * 0.0127% (0.04 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.05 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 2.34 +/- 0.20 99.760% * 97.4769% (0.92 7.53 251.71) = 100.000% kept HG3 GLN 30 - HN CYS 21 7.82 +/- 0.60 0.100% * 0.0879% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 8.03 +/- 0.36 0.070% * 0.0819% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.67 +/- 0.47 0.024% * 0.1154% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 13.00 +/- 0.29 0.004% * 0.2038% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.38 +/- 0.34 0.015% * 0.0302% (0.11 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 15.61 +/- 1.73 0.002% * 0.2038% (0.73 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 14.43 +/- 0.33 0.002% * 0.0957% (0.34 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 12.19 +/- 0.87 0.006% * 0.0302% (0.11 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.24 +/- 0.44 0.009% * 0.0175% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 16.76 +/- 0.62 0.001% * 0.1815% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 12.65 +/- 0.47 0.004% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 17.57 +/- 0.85 0.001% * 0.0957% (0.34 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 21.59 +/- 0.76 0.000% * 0.2590% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 18.48 +/- 0.79 0.000% * 0.0957% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 17.89 +/- 1.47 0.001% * 0.0644% (0.23 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 22.27 +/- 0.58 0.000% * 0.2708% (0.97 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 17.80 +/- 1.17 0.001% * 0.0574% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 18.29 +/- 1.39 0.000% * 0.0644% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 23.72 +/- 0.73 0.000% * 0.2781% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 21.33 +/- 0.63 0.000% * 0.0819% (0.29 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 22.02 +/- 0.75 0.000% * 0.0856% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.68 +/- 0.57 0.000% * 0.0365% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 30.21 +/- 0.81 0.000% * 0.0555% (0.20 0.02 0.02) = 0.000% Distance limit 2.90 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 = 0.96, support = 6.82, residual support = 242.6: HG13 ILE 119 - HN ILE 119 2.98 +/- 0.79 68.273% * 89.3933% (0.99 6.94 251.71) = 96.167% kept QB ALA 20 - HN CYS 21 3.54 +/- 0.02 25.569% * 9.4994% (0.19 3.81 14.37) = 3.827% kept QG1 VAL 107 - HN ILE 119 4.73 +/- 0.28 5.425% * 0.0514% (0.20 0.02 0.02) = 0.004% HD3 LYS+ 112 - HN ILE 119 8.82 +/- 1.25 0.225% * 0.1577% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN ILE 119 7.18 +/- 0.15 0.361% * 0.0648% (0.25 0.02 0.56) = 0.000% QG1 VAL 24 - HN CYS 21 8.87 +/- 0.56 0.122% * 0.0400% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.25 +/- 0.36 0.016% * 0.0820% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 18.36 +/- 0.68 0.001% * 0.1577% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 22.13 +/- 1.22 0.000% * 0.2593% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 18.88 +/- 0.77 0.001% * 0.0814% (0.31 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.23 +/- 0.42 0.004% * 0.0163% (0.06 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 22.71 +/- 1.67 0.000% * 0.1265% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.79 +/- 0.83 0.000% * 0.0498% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.81 +/- 1.21 0.000% * 0.0205% (0.08 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.01 A, kept. Peak 1181 (0.99, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.392, support = 0.0196, residual support = 5.43: HG3 LYS+ 74 - HN CYS 21 5.47 +/- 0.47 57.584% * 3.7747% (0.23 0.02 10.07) = 47.199% kept HB VAL 75 - HN CYS 21 6.09 +/- 0.31 31.182% * 3.9726% (0.24 0.02 2.49) = 26.899% kept QD1 LEU 67 - HN ILE 119 8.97 +/- 2.41 5.913% * 15.1858% (0.92 0.02 0.02) = 19.498% kept QD2 LEU 40 - HN ILE 119 11.51 +/- 0.73 0.739% * 15.5616% (0.95 0.02 0.02) = 2.498% kept QG2 ILE 103 - HN ILE 119 11.84 +/- 0.44 0.598% * 13.7407% (0.84 0.02 0.02) = 1.784% kept QD2 LEU 71 - HN CYS 21 9.29 +/- 0.41 2.526% * 1.2962% (0.08 0.02 0.02) = 0.711% QD1 LEU 67 - HN CYS 21 13.12 +/- 1.70 0.568% * 4.7985% (0.29 0.02 0.02) = 0.592% QD2 LEU 40 - HN CYS 21 14.13 +/- 0.47 0.201% * 4.9173% (0.30 0.02 0.02) = 0.214% QD1 ILE 103 - HN ILE 119 13.59 +/- 0.60 0.265% * 2.8810% (0.18 0.02 0.02) = 0.166% HG3 LYS+ 74 - HN ILE 119 17.34 +/- 0.75 0.060% * 11.9456% (0.73 0.02 0.02) = 0.157% QD2 LEU 71 - HN ILE 119 15.93 +/- 0.66 0.099% * 4.1020% (0.25 0.02 0.02) = 0.088% HB VAL 75 - HN ILE 119 19.34 +/- 0.93 0.031% * 12.5720% (0.76 0.02 0.02) = 0.084% QG2 ILE 103 - HN CYS 21 16.23 +/- 0.37 0.085% * 4.3419% (0.26 0.02 0.02) = 0.080% QD1 ILE 103 - HN CYS 21 14.85 +/- 0.47 0.149% * 0.9104% (0.06 0.02 0.02) = 0.029% Distance limit 3.41 A violated in 20 structures by 1.59 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.19, residual support = 35.8: QG2 THR 118 - HN ILE 119 3.66 +/- 0.17 99.980% * 99.8979% (0.57 6.19 35.75) = 100.000% kept QG2 THR 118 - HN CYS 21 15.30 +/- 0.55 0.020% * 0.1021% (0.18 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.807, support = 3.34, residual support = 42.9: QB ALA 120 - HN ILE 119 4.26 +/- 0.06 58.747% * 57.7637% (0.80 3.77 48.83) = 84.116% kept HG LEU 115 - HN ILE 119 5.32 +/- 0.54 18.485% * 19.0680% (0.80 1.24 11.76) = 8.737% kept HB3 LEU 115 - HN ILE 119 5.29 +/- 0.30 16.966% * 15.9182% (0.95 0.88 11.76) = 6.694% kept HG LEU 73 - HN CYS 21 6.85 +/- 0.38 3.633% * 4.9444% (0.15 1.68 5.62) = 0.445% QG LYS+ 66 - HN ILE 119 8.13 +/- 0.87 1.557% * 0.1182% (0.31 0.02 0.02) = 0.005% HG LEU 67 - HN ILE 119 11.98 +/- 2.68 0.238% * 0.3796% (0.99 0.02 0.02) = 0.002% HG LEU 40 - HN ILE 119 13.43 +/- 0.71 0.065% * 0.3623% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN ILE 119 14.45 +/- 0.84 0.042% * 0.2168% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 12.52 +/- 1.72 0.123% * 0.0671% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.96 +/- 1.17 0.024% * 0.1145% (0.30 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.88 +/- 1.56 0.020% * 0.1199% (0.31 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.78 +/- 0.71 0.012% * 0.1864% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 20.15 +/- 1.79 0.007% * 0.2323% (0.61 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 16.33 +/- 1.13 0.021% * 0.0685% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.13 +/- 1.02 0.010% * 0.1145% (0.30 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 19.41 +/- 1.13 0.007% * 0.0969% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.00 +/- 0.63 0.015% * 0.0374% (0.10 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.78 +/- 0.61 0.024% * 0.0212% (0.06 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 21.09 +/- 0.53 0.004% * 0.0969% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 23.17 +/- 1.07 0.002% * 0.0734% (0.19 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.16 A, kept. Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.74, residual support = 2.49: QG2 VAL 75 - HN CYS 21 3.95 +/- 0.26 98.796% * 98.2381% (1.00 1.74 2.49) = 99.990% kept QG2 VAL 42 - HN CYS 21 10.25 +/- 1.39 0.720% * 1.0683% (0.95 0.02 0.02) = 0.008% QG2 VAL 42 - HN ILE 119 9.79 +/- 0.84 0.466% * 0.3376% (0.30 0.02 0.02) = 0.002% QG2 VAL 75 - HN ILE 119 16.93 +/- 0.42 0.017% * 0.3561% (0.32 0.02 0.02) = 0.000% Distance limit 4.25 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 = 3.74, residual support = 15.3: O QB ALA 20 - HN ALA 20 2.19 +/- 0.08 99.997% * 98.1202% (0.84 3.74 15.25) = 100.000% kept QG2 VAL 107 - HN ALA 20 15.84 +/- 0.53 0.001% * 0.5633% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 13.92 +/- 0.25 0.002% * 0.1939% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.54 +/- 0.37 0.000% * 0.2816% (0.45 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 19.08 +/- 0.82 0.000% * 0.2143% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 24.54 +/- 1.22 0.000% * 0.6267% (1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 3.7, residual support = 25.6: QG2 ILE 19 - HN ALA 20 2.67 +/- 0.24 99.997% * 99.7559% (0.99 3.70 25.63) = 100.000% kept QD1 LEU 98 - HN ALA 20 15.13 +/- 0.36 0.003% * 0.2441% (0.45 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1187 (2.00, 8.93, 131.32 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.72, residual support = 168.5: O HB ILE 19 - HN ILE 19 2.09 +/- 0.08 99.740% * 97.9490% (0.97 5.72 168.52) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.83 +/- 0.23 0.221% * 0.2577% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.08 +/- 0.50 0.032% * 0.2577% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.15 +/- 0.56 0.002% * 0.3276% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.00 +/- 1.58 0.004% * 0.1211% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.26 +/- 0.67 0.001% * 0.3183% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 18.15 +/- 1.00 0.000% * 0.3518% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 15.94 +/- 0.30 0.001% * 0.0987% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 16.88 +/- 0.65 0.000% * 0.0885% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 21.62 +/- 0.47 0.000% * 0.2296% (0.65 0.02 0.02) = 0.000% Distance limit 3.27 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 = 5.84, residual support = 161.6: HG12 ILE 19 - HN ILE 19 3.90 +/- 0.25 73.467% * 81.6093% (0.73 6.05 168.52) = 95.782% kept HG LEU 73 - HN ILE 19 5.11 +/- 0.42 16.559% * 15.8798% (0.80 1.07 4.56) = 4.201% kept HB3 LYS+ 74 - HN ILE 19 5.71 +/- 0.40 8.213% * 0.0651% (0.18 0.02 8.42) = 0.009% QB ALA 61 - HN ILE 19 8.03 +/- 0.27 0.992% * 0.3587% (0.97 0.02 0.02) = 0.006% HB3 LEU 67 - HN ILE 19 10.31 +/- 0.73 0.238% * 0.3717% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN ILE 19 12.30 +/- 0.70 0.079% * 0.3516% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 19 12.59 +/- 0.90 0.075% * 0.3105% (0.84 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 11.57 +/- 1.77 0.198% * 0.0828% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 12.32 +/- 1.07 0.085% * 0.1147% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 14.69 +/- 0.61 0.026% * 0.2976% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 13.90 +/- 0.84 0.040% * 0.1147% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 15.85 +/- 1.15 0.018% * 0.1147% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 21.59 +/- 1.28 0.003% * 0.2553% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 20.08 +/- 2.13 0.005% * 0.0736% (0.20 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.14 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.72, residual support = 168.5: HG13 ILE 19 - HN ILE 19 3.83 +/- 0.11 94.921% * 97.9341% (0.97 5.72 168.52) = 99.984% kept HG2 LYS+ 74 - HN ILE 19 7.46 +/- 0.50 1.968% * 0.3517% (0.99 0.02 8.42) = 0.007% HG LEU 71 - HN ILE 19 7.88 +/- 0.85 1.746% * 0.3478% (0.98 0.02 0.02) = 0.007% QG2 THR 39 - HN ILE 19 9.26 +/- 0.64 0.533% * 0.2437% (0.69 0.02 0.02) = 0.001% QB ALA 34 - HN ILE 19 9.04 +/- 0.37 0.577% * 0.0480% (0.14 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 10.78 +/- 0.66 0.203% * 0.0885% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 16.97 +/- 1.29 0.015% * 0.3540% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 16.66 +/- 0.46 0.014% * 0.2437% (0.69 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 17.13 +/- 0.63 0.012% * 0.1332% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 18.69 +/- 0.60 0.007% * 0.1459% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 21.74 +/- 0.53 0.003% * 0.1095% (0.31 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.11 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.81, residual support = 22.8: QG1 VAL 18 - HN ILE 19 2.76 +/- 0.41 96.039% * 96.3660% (0.34 4.81 22.78) = 99.966% kept QD1 LEU 71 - HN ILE 19 5.52 +/- 1.30 3.883% * 0.8063% (0.69 0.02 0.02) = 0.034% QG1 VAL 70 - HN ILE 19 9.69 +/- 0.32 0.066% * 0.5263% (0.45 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 14.25 +/- 0.90 0.007% * 0.8063% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 17.98 +/- 0.55 0.002% * 1.1328% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 16.11 +/- 0.80 0.003% * 0.3623% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.839, support = 4.69, residual support = 47.1: QG2 VAL 18 - HN ILE 19 3.80 +/- 0.34 36.230% * 57.2615% (0.97 4.83 22.78) = 74.911% kept QD1 ILE 19 - HN ILE 19 4.37 +/- 0.31 12.931% * 37.7660% (0.57 5.43 168.52) = 17.634% kept QD2 LEU 73 - HN ILE 19 3.65 +/- 0.95 50.291% * 4.1033% (0.22 1.50 4.56) = 7.451% kept QG1 VAL 43 - HN ILE 19 8.59 +/- 0.21 0.219% * 0.2436% (0.99 0.02 0.02) = 0.002% QG2 THR 46 - HN ILE 19 9.16 +/- 0.55 0.184% * 0.2204% (0.90 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 19 10.51 +/- 0.56 0.062% * 0.2204% (0.90 0.02 0.02) = 0.000% HG LEU 31 - HN ILE 19 10.44 +/- 0.52 0.077% * 0.0838% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 15.87 +/- 0.39 0.005% * 0.1010% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.02 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.714, support = 4.33, residual support = 25.3: HG12 ILE 19 - HN ALA 20 4.03 +/- 0.51 76.602% * 88.7529% (0.73 4.39 25.63) = 97.830% kept HB3 LYS+ 74 - HN ALA 20 5.14 +/- 0.42 20.980% * 7.1374% (0.18 1.46 8.19) = 2.155% kept HG LEU 73 - HN ALA 20 7.87 +/- 0.41 1.627% * 0.4458% (0.80 0.02 0.02) = 0.010% QB ALA 61 - HN ALA 20 9.96 +/- 0.42 0.372% * 0.5373% (0.97 0.02 0.02) = 0.003% HG LEU 80 - HN ALA 20 11.47 +/- 0.82 0.190% * 0.4651% (0.84 0.02 0.02) = 0.001% HB3 LEU 67 - HN ALA 20 14.60 +/- 1.03 0.039% * 0.5568% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 20 12.96 +/- 0.93 0.082% * 0.1718% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 20 15.81 +/- 0.71 0.024% * 0.5267% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 16.26 +/- 0.60 0.020% * 0.4458% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 15.83 +/- 2.21 0.035% * 0.1240% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 16.57 +/- 1.03 0.020% * 0.1718% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 19.18 +/- 1.05 0.008% * 0.1718% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 25.08 +/- 1.15 0.001% * 0.3825% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 24.38 +/- 2.08 0.002% * 0.1102% (0.20 0.02 0.02) = 0.000% Distance limit 4.55 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 = 0.216, support = 2.69, residual support = 9.56: HB3 LYS+ 74 - HN CYS 21 3.23 +/- 0.36 88.742% * 12.6013% (0.18 2.76 10.07) = 91.783% kept HG12 ILE 19 - HN CYS 21 7.04 +/- 0.23 0.978% * 45.3590% (0.73 2.40 0.22) = 3.641% kept HG LEU 73 - HN CYS 21 6.85 +/- 0.38 1.225% * 35.0580% (0.80 1.68 5.62) = 3.526% kept HB3 LEU 115 - HN ILE 119 5.29 +/- 0.30 5.482% * 2.2352% (0.10 0.88 11.76) = 1.006% kept HG LEU 80 - HN CYS 21 7.49 +/- 0.89 0.680% * 0.4357% (0.84 0.02 0.02) = 0.024% QG LYS+ 66 - HN ILE 119 8.13 +/- 0.87 0.387% * 0.1559% (0.30 0.02 0.02) = 0.005% HD3 LYS+ 121 - HN ILE 119 6.40 +/- 0.31 1.783% * 0.0326% (0.06 0.02 0.56) = 0.005% HB2 LEU 80 - HN CYS 21 8.87 +/- 0.97 0.313% * 0.1610% (0.31 0.02 0.02) = 0.004% QB ALA 61 - HN CYS 21 10.96 +/- 0.42 0.062% * 0.5034% (0.97 0.02 0.02) = 0.003% QB ALA 61 - HN ILE 119 10.41 +/- 0.31 0.089% * 0.1591% (0.30 0.02 0.02) = 0.001% QB ALA 110 - HN ILE 119 10.53 +/- 0.40 0.087% * 0.1320% (0.25 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 12.52 +/- 1.72 0.031% * 0.1648% (0.32 0.02 0.02) = 0.000% QB ALA 110 - HN CYS 21 14.52 +/- 0.47 0.012% * 0.4176% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.78 +/- 0.61 0.008% * 0.5216% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.00 +/- 0.63 0.005% * 0.4934% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 119 11.98 +/- 2.68 0.063% * 0.0367% (0.07 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 13.43 +/- 0.71 0.022% * 0.0509% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.96 +/- 1.17 0.007% * 0.1610% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.88 +/- 1.56 0.008% * 0.1161% (0.22 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.13 +/- 1.02 0.003% * 0.1610% (0.31 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.78 +/- 0.71 0.004% * 0.1320% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 23.17 +/- 1.07 0.001% * 0.3583% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 20.15 +/- 1.79 0.002% * 0.1132% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 20.80 +/- 0.77 0.001% * 0.1197% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 23.45 +/- 1.95 0.001% * 0.1032% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 18.55 +/- 0.59 0.003% * 0.0289% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 24.04 +/- 1.31 0.001% * 0.1377% (0.26 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 24.24 +/- 1.07 0.001% * 0.0509% (0.10 0.02 0.02) = 0.000% Distance limit 3.82 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 = 83.9: O QG GLN 17 - HE21 GLN 17 2.16 +/- 0.07 99.997% * 97.5022% (0.48 3.17 83.89) = 100.000% kept HB VAL 70 - HE21 GLN 17 13.18 +/- 1.21 0.002% * 0.5433% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 20.19 +/- 2.43 0.000% * 0.7173% (0.57 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 18.56 +/- 2.60 0.000% * 0.2491% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 21.71 +/- 1.63 0.000% * 0.6505% (0.51 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 18.93 +/- 1.31 0.000% * 0.1994% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 27.54 +/- 1.82 0.000% * 0.1382% (0.11 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1195 (8.26, 7.69, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.66, residual support = 51.2: T HN VAL 18 - HN GLN 17 4.40 +/- 0.01 99.421% * 99.9055% (0.73 10.00 5.66 51.16) = 99.999% kept HN SER 13 - HN GLN 17 10.57 +/- 0.70 0.579% * 0.0945% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.31 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.66, residual support = 51.2: T HN GLN 17 - HN VAL 18 4.40 +/- 0.01 99.864% * 99.7850% (0.89 10.00 5.66 51.16) = 100.000% kept HD21 ASN 69 - HN VAL 18 13.61 +/- 0.98 0.128% * 0.1079% (0.96 1.00 0.02 0.02) = 0.000% HN TRP 87 - HN VAL 18 21.19 +/- 0.63 0.008% * 0.1071% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.16 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.25, residual support = 8.42: T HN LYS+ 74 - HN ILE 19 4.21 +/- 0.23 99.682% * 99.4791% (0.41 10.00 3.25 8.42) = 99.999% kept HN THR 46 - HN ILE 19 11.60 +/- 0.65 0.249% * 0.2021% (0.84 1.00 0.02 0.02) = 0.001% HN MET 92 - HN ILE 19 18.50 +/- 1.18 0.016% * 0.2335% (0.97 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 18.42 +/- 2.93 0.048% * 0.0373% (0.15 1.00 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 22.06 +/- 0.42 0.005% * 0.0479% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.02 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.844, support = 2.84, residual support = 2.97: HN THR 26 - HN VAL 24 4.47 +/- 0.15 79.102% * 87.5988% (0.87 2.88 2.75) = 96.505% kept HN LEU 80 - HN VAL 24 5.92 +/- 0.98 20.838% * 12.0428% (0.20 1.73 9.04) = 3.495% kept HN ALA 34 - HN VAL 24 15.23 +/- 0.22 0.052% * 0.0950% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 21.64 +/- 1.15 0.007% * 0.2634% (0.38 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.03 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.37, residual support = 25.1: HN THR 23 - HN VAL 24 4.32 +/- 0.07 94.339% * 98.2398% (0.98 4.37 25.14) = 99.983% kept HE3 TRP 27 - HN VAL 24 7.72 +/- 0.95 4.115% * 0.3502% (0.76 0.02 22.61) = 0.016% HD2 HIS 22 - HN VAL 24 8.63 +/- 0.20 1.505% * 0.1020% (0.22 0.02 0.02) = 0.002% QE PHE 95 - HN VAL 24 18.05 +/- 0.75 0.018% * 0.4542% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 18.55 +/- 0.84 0.016% * 0.1563% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 24.28 +/- 0.82 0.003% * 0.3827% (0.84 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 23.76 +/- 0.73 0.003% * 0.3148% (0.69 0.02 0.02) = 0.000% Distance limit 4.33 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 = 6.24: HE1 TRP 87 - HE1 TRP 27 4.49 +/- 1.40 100.000% *100.0000% (0.53 0.75 6.24) = 100.000% kept Distance limit 3.88 A violated in 7 structures by 0.90 A, kept. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.91, residual support = 18.3: T HN ALA 34 - HN ASN 35 2.69 +/- 0.03 97.080% * 98.9220% (0.98 10.00 3.91 18.26) = 99.998% kept HN GLN 32 - HN ASN 35 4.83 +/- 0.08 2.919% * 0.0531% (0.53 1.00 0.02 7.40) = 0.002% T HN LEU 80 - HN ASN 35 19.52 +/- 0.44 0.001% * 0.9316% (0.92 10.00 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 20.62 +/- 0.55 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 27.78 +/- 1.24 0.000% * 0.0733% (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 1203 (7.91, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.97, residual support = 18.9: T HN SER 37 - HN GLU- 36 2.39 +/- 0.04 99.999% * 99.7690% (0.98 10.00 3.97 18.87) = 100.000% kept HN CYS 21 - HN GLU- 36 16.84 +/- 0.30 0.001% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 23.04 +/- 0.37 0.000% * 0.1009% (0.99 1.00 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 25.06 +/- 0.89 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1204 (7.88, 7.75, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 5.51, residual support = 23.3: T HN LYS+ 38 - HN THR 39 2.75 +/- 0.03 99.955% * 99.8693% (1.00 10.00 5.51 23.35) = 100.000% kept HN LEU 31 - HN THR 39 9.98 +/- 0.19 0.044% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 19.61 +/- 0.54 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 28.49 +/- 0.66 0.000% * 0.0688% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1205 (9.33, 9.16, 125.94 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 16.4: HN MET 96 - HN VAL 43 2.82 +/- 0.33 99.772% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 8.10 +/- 0.22 0.228% * 0.1454% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1206 (8.97, 8.78, 123.55 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.3, residual support = 7.12: HN LEU 73 - HN ASP- 44 3.75 +/- 0.52 95.999% * 69.5073% (0.38 4.35 7.25) = 98.285% kept HN VAL 42 - HN ASP- 44 6.62 +/- 0.26 3.926% * 29.6425% (0.38 1.85 0.02) = 1.714% kept HN LYS+ 106 - HN ASP- 44 12.78 +/- 0.30 0.076% * 0.8502% (1.00 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.07 A, kept. Peak 1207 (8.97, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 5.83, residual support = 35.9: HN VAL 42 - HN VAL 43 4.31 +/- 0.14 74.576% * 69.6356% (0.38 6.28 39.86) = 87.530% kept HN LEU 73 - HN VAL 43 5.20 +/- 0.24 24.838% * 29.7745% (0.38 2.68 7.90) = 12.465% kept HN LYS+ 106 - HN VAL 43 9.70 +/- 0.16 0.586% * 0.5898% (1.00 0.02 0.02) = 0.006% Distance limit 4.08 A violated in 0 structures by 0.07 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.873, support = 0.02, residual support = 0.02: HN ALA 84 - HN ASP- 44 10.92 +/- 0.62 41.250% * 23.7147% (1.00 0.02 0.02) = 48.842% kept HN LEU 63 - HN ASP- 44 11.30 +/- 0.37 33.157% * 15.3753% (0.65 0.02 0.02) = 25.453% kept HN ILE 56 - HN ASP- 44 12.99 +/- 0.45 14.294% * 18.1638% (0.76 0.02 0.02) = 12.963% kept HN LYS+ 111 - HN ASP- 44 14.16 +/- 0.39 8.574% * 23.7147% (1.00 0.02 0.02) = 10.152% kept HE21 GLN 32 - HN ASP- 44 17.21 +/- 0.86 2.725% * 19.0315% (0.80 0.02 0.02) = 2.589% kept Distance limit 4.06 A violated in 20 structures by 5.30 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.484, support = 0.0199, residual support = 0.982: QD PHE 60 - HN ASP- 44 5.82 +/- 0.28 91.555% * 13.9289% (0.41 0.02 1.16) = 84.471% kept QE PHE 59 - HN ASP- 44 9.84 +/- 1.08 6.346% * 31.2761% (0.92 0.02 0.02) = 13.147% kept HN PHE 59 - HN ASP- 44 12.67 +/- 0.28 0.855% * 19.1819% (0.57 0.02 0.02) = 1.086% kept HN LYS+ 66 - HN ASP- 44 13.81 +/- 0.28 0.519% * 30.3855% (0.90 0.02 0.02) = 1.044% kept HN LYS+ 81 - HN ASP- 44 13.18 +/- 0.63 0.725% * 5.2277% (0.15 0.02 0.02) = 0.251% Distance limit 4.34 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.644, support = 0.0198, residual support = 0.0198: HN GLN 17 - HN ASP- 62 10.13 +/- 0.60 85.733% * 29.1578% (0.63 0.02 0.02) = 82.976% kept HD21 ASN 69 - HN ASP- 62 13.96 +/- 0.71 13.510% * 36.0114% (0.77 0.02 0.02) = 16.148% kept HN TRP 87 - HN ASP- 62 22.38 +/- 0.44 0.757% * 34.8308% (0.75 0.02 0.02) = 0.876% Distance limit 3.29 A violated in 20 structures by 6.59 A, eliminated. Peak unassigned. Peak 1211 (7.57, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 5.86, residual support = 42.5: T HN LEU 63 - HN ASP- 62 2.49 +/- 0.13 99.961% * 98.0197% (0.32 10.00 5.86 42.54) = 100.000% kept T HN ILE 56 - HN ASP- 62 9.61 +/- 0.42 0.034% * 1.2712% (0.42 10.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN ASP- 62 12.99 +/- 0.44 0.005% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 22.42 +/- 0.69 0.000% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 26.30 +/- 0.93 0.000% * 0.2560% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1212 (8.75, 8.95, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.925, support = 0.02, residual support = 0.02: HN PHE 45 - HN LEU 73 7.73 +/- 0.50 97.999% * 48.0011% (0.92 0.02 0.02) = 97.836% kept HN ALA 110 - HN LEU 73 14.84 +/- 0.54 2.001% * 51.9989% (1.00 0.02 0.02) = 2.164% kept Distance limit 3.83 A violated in 20 structures by 3.87 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.439, support = 3.78, residual support = 18.8: HN VAL 75 - HN ASP- 76 4.38 +/- 0.11 69.338% * 43.9167% (0.28 4.64 26.86) = 64.123% kept HN ASP- 78 - HN ASP- 76 5.04 +/- 0.20 30.649% * 55.5883% (0.73 2.25 4.45) = 35.877% kept HN LYS+ 112 - HN ASP- 76 20.93 +/- 0.31 0.006% * 0.3056% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 25.73 +/- 4.21 0.007% * 0.1895% (0.28 0.02 0.02) = 0.000% Distance limit 4.41 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 = 5.35, residual support = 24.8: T HN LYS+ 111 - HN LYS+ 112 4.35 +/- 0.12 95.764% * 99.6886% (0.87 10.00 5.35 24.83) = 99.998% kept HN ILE 56 - HN LYS+ 112 7.44 +/- 0.36 4.116% * 0.0559% (0.49 1.00 0.02 8.57) = 0.002% HN LEU 63 - HN LYS+ 112 13.38 +/- 0.35 0.115% * 0.0431% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 23.11 +/- 0.55 0.004% * 0.0997% (0.87 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 33.98 +/- 1.08 0.000% * 0.1126% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.02 A, kept. Peak 1215 (7.30, 8.17, 116.99 ppm): 5 chemical-shift based assignments, quality = 0.347, support = 0.0198, residual support = 0.0198: QD PHE 55 - HN GLN 116 6.81 +/- 0.46 88.919% * 11.5373% (0.28 0.02 0.02) = 79.272% kept QD PHE 60 - HN GLN 116 9.96 +/- 0.39 9.452% * 26.8436% (0.65 0.02 0.02) = 19.605% kept HN LYS+ 66 - HN GLN 116 13.56 +/- 0.68 1.531% * 8.2119% (0.20 0.02 0.02) = 0.972% HE3 TRP 27 - HN GLN 116 22.38 +/- 0.62 0.076% * 14.1544% (0.34 0.02 0.02) = 0.083% HN LYS+ 81 - HN GLN 116 27.40 +/- 0.70 0.023% * 39.2529% (0.95 0.02 0.02) = 0.068% Distance limit 4.14 A violated in 20 structures by 2.56 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 4.9, residual support = 40.3: O HA ILE 119 - HN ALA 120 3.62 +/- 0.01 74.919% * 60.5384% (0.80 5.11 48.83) = 82.371% kept HA THR 118 - HN ALA 120 4.36 +/- 0.22 25.019% * 38.7981% (0.67 3.91 0.73) = 17.629% kept HD3 PRO 58 - HN ALA 120 12.21 +/- 0.16 0.051% * 0.0541% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 16.62 +/- 0.75 0.008% * 0.1124% (0.38 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 22.97 +/- 0.36 0.001% * 0.1124% (0.38 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 24.66 +/- 0.52 0.001% * 0.1658% (0.56 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 26.07 +/- 0.89 0.001% * 0.2189% (0.74 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.24, 7.43, 118.69 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 1.04, residual support = 5.58: HA SER 117 - HN ALA 120 3.63 +/- 0.11 99.819% * 96.4998% (0.92 1.04 5.58) = 99.998% kept HA ASP- 62 - HN ALA 120 10.94 +/- 0.72 0.154% * 0.9813% (0.49 0.02 0.02) = 0.002% HA ALA 57 - HN ALA 120 14.53 +/- 0.14 0.025% * 0.7668% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 28.64 +/- 0.79 0.000% * 1.4254% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 22.60 +/- 0.56 0.002% * 0.3267% (0.16 0.02 0.02) = 0.000% Distance limit 3.86 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 = 4.1, residual support = 123.4: O HG3 GLN 116 - HE21 GLN 116 3.42 +/- 0.12 99.996% * 99.1278% (0.69 4.10 123.42) = 100.000% kept HG3 MET 96 - HE21 GLN 116 19.45 +/- 0.76 0.003% * 0.1566% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 23.13 +/- 0.86 0.001% * 0.4265% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 30.37 +/- 1.71 0.000% * 0.2891% (0.41 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.594, support = 3.56, residual support = 93.6: HG LEU 115 - HE21 GLN 116 5.46 +/- 1.28 46.182% * 24.0032% (0.41 3.55 104.46) = 55.407% kept HB3 LEU 115 - HE21 GLN 116 6.74 +/- 0.94 9.925% * 68.9476% (0.95 4.43 104.46) = 34.203% kept QB ALA 120 - HE21 GLN 116 5.70 +/- 1.31 40.156% * 5.1603% (0.41 0.76 0.02) = 10.357% kept QG LYS+ 66 - HE21 GLN 116 8.96 +/- 1.41 2.175% * 0.2262% (0.69 0.02 0.02) = 0.025% QB ALA 61 - HE21 GLN 116 10.13 +/- 1.57 0.865% * 0.1123% (0.34 0.02 0.02) = 0.005% QB ALA 110 - HE21 GLN 116 10.81 +/- 1.06 0.485% * 0.0577% (0.18 0.02 0.02) = 0.001% HG LEU 67 - HE21 GLN 116 15.08 +/- 2.86 0.094% * 0.2856% (0.87 0.02 0.02) = 0.001% HB3 LEU 67 - HE21 GLN 116 15.39 +/- 1.89 0.067% * 0.1603% (0.49 0.02 0.02) = 0.001% HG LEU 40 - HE21 GLN 116 17.85 +/- 0.64 0.022% * 0.3114% (0.95 0.02 0.02) = 0.000% HG LEU 73 - HE21 GLN 116 21.00 +/- 0.94 0.008% * 0.2856% (0.87 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 18.67 +/- 0.65 0.017% * 0.0733% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 25.05 +/- 1.95 0.003% * 0.3114% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 26.83 +/- 1.84 0.002% * 0.0652% (0.20 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.08 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.474, support = 1.27, residual support = 0.669: QB GLU- 114 - HN SER 117 5.13 +/- 0.09 45.080% * 61.0136% (0.61 1.14 0.72) = 67.848% kept HB ILE 119 - HN SER 117 5.09 +/- 0.22 47.320% * 27.2625% (0.20 1.56 0.56) = 31.822% kept HB2 LYS+ 111 - HN SER 117 7.04 +/- 0.52 7.512% * 1.7666% (1.00 0.02 0.02) = 0.327% HB3 PRO 68 - HN SER 117 19.51 +/- 1.77 0.019% * 1.4789% (0.84 0.02 0.02) = 0.001% HG2 PRO 68 - HN SER 117 18.46 +/- 2.29 0.034% * 0.7938% (0.45 0.02 0.02) = 0.001% HB2 GLN 17 - HN SER 117 20.85 +/- 0.84 0.010% * 1.7666% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 21.90 +/- 0.76 0.008% * 1.7666% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 22.29 +/- 0.65 0.007% * 0.9315% (0.53 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 26.97 +/- 0.71 0.002% * 0.7938% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 25.08 +/- 0.59 0.003% * 0.4415% (0.25 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 24.85 +/- 0.67 0.004% * 0.3504% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 32.85 +/- 0.67 0.001% * 1.6344% (0.92 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.13 A, kept. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.864, support = 2.45, residual support = 2.92: HG LEU 115 - HN SER 117 5.34 +/- 0.80 41.316% * 34.4027% (0.84 2.51 2.24) = 46.944% kept HB3 LEU 115 - HN SER 117 5.86 +/- 0.46 20.655% * 47.7473% (0.92 3.15 2.24) = 32.573% kept QB ALA 120 - HN SER 117 5.24 +/- 0.20 37.471% * 16.5495% (0.84 1.21 5.58) = 20.481% kept QG LYS+ 66 - HN SER 117 11.38 +/- 0.88 0.367% * 0.0914% (0.28 0.02 0.02) = 0.001% HG LEU 67 - HN SER 117 15.88 +/- 2.68 0.069% * 0.3222% (0.98 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 16.73 +/- 0.63 0.035% * 0.3034% (0.92 0.02 0.02) = 0.000% HB3 LEU 40 - HN SER 117 17.94 +/- 0.80 0.024% * 0.1994% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 16.42 +/- 1.72 0.045% * 0.0507% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 21.98 +/- 1.87 0.008% * 0.1861% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 20.91 +/- 0.70 0.009% * 0.1474% (0.45 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.07 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.08, residual support = 18.4: HB2 PHE 97 - HN LEU 104 3.05 +/- 0.18 98.072% * 98.1625% (1.00 3.08 18.40) = 99.992% kept QE LYS+ 106 - HN LEU 104 6.84 +/- 0.89 1.187% * 0.4890% (0.76 0.02 0.02) = 0.006% QE LYS+ 99 - HN LEU 104 7.15 +/- 0.54 0.725% * 0.2401% (0.38 0.02 18.92) = 0.002% HB3 TRP 27 - HN LEU 104 16.94 +/- 0.58 0.004% * 0.6341% (0.99 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 104 15.69 +/- 0.54 0.006% * 0.3622% (0.57 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 15.17 +/- 0.61 0.007% * 0.1120% (0.18 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.943, support = 5.5, residual support = 37.6: HG12 ILE 103 - HN LEU 104 4.58 +/- 0.19 75.587% * 83.1186% (0.97 5.66 39.44) = 95.358% kept QB LYS+ 102 - HN LEU 104 5.76 +/- 0.28 19.792% * 15.3863% (0.49 2.08 0.12) = 4.622% kept HB VAL 41 - HN LEU 104 7.65 +/- 0.73 4.101% * 0.3041% (1.00 0.02 0.02) = 0.019% HB2 LEU 71 - HN LEU 104 11.52 +/- 0.38 0.307% * 0.1037% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 104 13.82 +/- 0.62 0.106% * 0.2876% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 16.04 +/- 0.75 0.043% * 0.2324% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 17.39 +/- 0.35 0.025% * 0.2208% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 17.01 +/- 0.40 0.030% * 0.1141% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 21.05 +/- 1.46 0.009% * 0.2324% (0.76 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.09 A, kept. Peak 1224 (1.41, 8.62, 122.05 ppm): 11 chemical-shift based assignments, quality = 0.607, support = 1.37, residual support = 24.1: QB LEU 98 - HN ILE 103 4.37 +/- 0.10 99.770% * 86.0760% (0.61 1.37 24.14) = 99.996% kept HD3 LYS+ 121 - HN ILE 103 14.45 +/- 1.23 0.091% * 1.8515% (0.90 0.02 0.02) = 0.002% QB ALA 110 - HN ILE 103 17.56 +/- 0.36 0.024% * 1.6531% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 103 18.90 +/- 0.81 0.016% * 2.0236% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 17.31 +/- 2.45 0.036% * 0.8487% (0.41 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 19.02 +/- 1.31 0.016% * 1.5777% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 20.54 +/- 0.45 0.009% * 1.7908% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 19.40 +/- 0.40 0.013% * 1.1688% (0.57 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 21.57 +/- 0.72 0.007% * 1.7908% (0.87 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 19.09 +/- 0.55 0.015% * 0.5148% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 26.25 +/- 1.60 0.002% * 0.7042% (0.34 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.20 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 5.26, residual support = 34.5: QD2 LEU 104 - HN ILE 103 4.33 +/- 0.43 32.524% * 80.3426% (1.00 5.70 39.44) = 67.742% kept QD1 LEU 98 - HN ILE 103 3.77 +/- 0.26 65.900% * 18.8795% (0.31 4.34 24.14) = 32.255% kept QG1 VAL 43 - HN ILE 103 8.26 +/- 0.35 0.593% * 0.0962% (0.34 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 103 7.64 +/- 0.34 0.962% * 0.0558% (0.20 0.02 0.02) = 0.001% QG2 VAL 18 - HN ILE 103 16.32 +/- 0.51 0.010% * 0.1597% (0.57 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 103 18.22 +/- 0.65 0.005% * 0.2723% (0.97 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 18.05 +/- 0.54 0.005% * 0.1938% (0.69 0.02 0.02) = 0.000% Distance limit 4.37 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 = 6.91, residual support = 218.2: QD1 LEU 104 - HN LEU 104 4.13 +/- 0.28 95.830% * 97.1367% (0.41 6.91 218.28) = 99.983% kept QD1 LEU 63 - HN LEU 104 8.98 +/- 0.43 1.022% * 0.6598% (0.97 0.02 0.02) = 0.007% QD2 LEU 63 - HN LEU 104 9.16 +/- 0.73 0.966% * 0.4965% (0.73 0.02 0.02) = 0.005% QG2 VAL 41 - HN LEU 104 8.13 +/- 0.60 1.877% * 0.1353% (0.20 0.02 0.02) = 0.003% QD1 LEU 73 - HN LEU 104 11.80 +/- 0.45 0.189% * 0.6598% (0.97 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 104 13.40 +/- 0.49 0.087% * 0.4696% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 104 16.14 +/- 0.71 0.028% * 0.4423% (0.65 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.418, support = 5.11, residual support = 28.8: QD2 LEU 104 - HN ASP- 105 4.40 +/- 0.06 78.438% * 37.1825% (0.18 6.52 41.72) = 68.466% kept QD1 LEU 98 - HN ASP- 105 5.61 +/- 0.65 21.510% * 62.4490% (0.95 2.03 0.66) = 31.533% kept QG2 ILE 19 - HN ASP- 105 14.92 +/- 0.44 0.053% * 0.3685% (0.57 0.02 0.02) = 0.000% Distance limit 4.48 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 = 136.1: HG3 LYS+ 106 - HN LYS+ 106 3.16 +/- 0.56 98.295% * 95.5433% (0.90 4.03 136.06) = 99.997% kept HD3 LYS+ 121 - HN LYS+ 106 7.68 +/- 1.02 1.141% * 0.0926% (0.18 0.02 0.02) = 0.001% QB LEU 98 - HN LYS+ 106 9.87 +/- 0.11 0.158% * 0.2174% (0.41 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 106 11.68 +/- 0.20 0.060% * 0.5277% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 12.98 +/- 1.16 0.048% * 0.5241% (0.99 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 106 9.67 +/- 0.61 0.193% * 0.1177% (0.22 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 12.22 +/- 0.30 0.047% * 0.1804% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.71 +/- 0.39 0.015% * 0.5104% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 17.26 +/- 0.80 0.006% * 0.5277% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 15.38 +/- 0.44 0.011% * 0.1632% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 19.67 +/- 0.75 0.003% * 0.5277% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 14.78 +/- 0.85 0.016% * 0.0816% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 21.66 +/- 0.78 0.001% * 0.5184% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.19 +/- 0.41 0.004% * 0.1047% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 26.37 +/- 1.32 0.000% * 0.3633% (0.69 0.02 0.02) = 0.000% Distance limit 4.45 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 = 25.3: QG1 VAL 107 - HN LYS+ 106 3.89 +/- 0.14 99.693% * 97.0437% (0.53 2.84 25.33) = 99.997% kept HG LEU 63 - HN LYS+ 106 10.78 +/- 0.47 0.230% * 0.9419% (0.73 0.02 0.02) = 0.002% HG3 LYS+ 112 - HN LYS+ 106 15.21 +/- 0.67 0.029% * 0.4003% (0.31 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 106 18.89 +/- 0.32 0.008% * 1.1251% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 15.37 +/- 0.84 0.030% * 0.2001% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 18.55 +/- 1.63 0.010% * 0.2888% (0.22 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1230 (0.90, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 60.3: QG1 VAL 108 - HN VAL 108 3.62 +/- 0.06 99.854% * 99.3901% (0.98 4.20 60.28) = 100.000% kept QD1 LEU 40 - HN VAL 108 12.04 +/- 0.29 0.075% * 0.2352% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 12.93 +/- 0.44 0.049% * 0.2542% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 15.10 +/- 1.41 0.022% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1231 (0.63, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.86, residual support = 7.76: QG2 ILE 89 - HN ALA 91 2.91 +/- 0.77 94.780% * 95.9541% (1.00 2.86 7.77) = 99.804% kept QG1 VAL 83 - HN TRP 27 5.46 +/- 0.41 5.117% * 3.4938% (0.07 1.60 5.28) = 0.196% QG1 VAL 83 - HN ALA 91 10.57 +/- 0.64 0.063% * 0.3529% (0.53 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 11.99 +/- 0.46 0.034% * 0.0829% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 19.05 +/- 1.05 0.002% * 0.1035% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.55 +/- 0.70 0.004% * 0.0128% (0.02 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.10 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 3.77 +/- 0.28 85.215% * 94.9878% (0.45 5.34 40.41) = 99.886% kept QB ALA 34 - HN GLU- 100 5.53 +/- 0.45 10.241% * 0.5764% (0.73 0.02 0.02) = 0.073% QG2 THR 39 - HN GLU- 100 7.19 +/- 0.70 2.283% * 0.7508% (0.95 0.02 0.02) = 0.021% HG3 LYS+ 38 - HN GLU- 100 7.62 +/- 0.99 1.863% * 0.7867% (0.99 0.02 0.02) = 0.018% HG LEU 71 - HN GLU- 100 9.87 +/- 0.95 0.368% * 0.2979% (0.38 0.02 0.02) = 0.001% HG13 ILE 19 - HN GLU- 100 17.31 +/- 1.10 0.010% * 0.5135% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 18.17 +/- 0.47 0.007% * 0.7118% (0.90 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 20.98 +/- 1.42 0.003% * 0.7508% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 20.03 +/- 0.91 0.004% * 0.3263% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 19.96 +/- 0.29 0.004% * 0.2979% (0.38 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.02 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 5.0: QB ALA 84 - HN LYS+ 81 4.46 +/- 0.11 99.654% * 70.7750% (0.57 0.75 5.00) = 99.990% kept HB3 LEU 73 - HN LYS+ 81 13.97 +/- 0.63 0.110% * 3.0773% (0.92 0.02 0.02) = 0.005% HB3 PRO 93 - HN LYS+ 81 16.54 +/- 0.53 0.039% * 2.0219% (0.61 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 81 14.54 +/- 0.98 0.092% * 0.7422% (0.22 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 81 19.10 +/- 0.63 0.016% * 2.8917% (0.87 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 81 18.06 +/- 0.58 0.023% * 1.4946% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 81 20.90 +/- 0.64 0.010% * 3.3336% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 81 21.60 +/- 1.93 0.009% * 2.6693% (0.80 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 17.52 +/- 0.47 0.027% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 25.33 +/- 1.02 0.003% * 3.1535% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 26.58 +/- 1.12 0.002% * 2.8917% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 27.28 +/- 0.68 0.002% * 3.2676% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 24.30 +/- 1.84 0.004% * 1.3705% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 22.44 +/- 0.78 0.006% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 29.66 +/- 1.31 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 3 structures by 0.46 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.87, residual support = 214.8: QD1 ILE 89 - HN ILE 89 3.47 +/- 0.29 90.649% * 99.3818% (0.92 5.87 214.87) = 99.962% kept QG2 VAL 83 - HN ILE 89 5.20 +/- 0.44 9.301% * 0.3661% (1.00 0.02 0.02) = 0.038% QD2 LEU 31 - HN ILE 89 12.37 +/- 0.57 0.050% * 0.2521% (0.69 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.03 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.388, support = 3.46, residual support = 9.56: QB ALA 88 - HN ILE 89 3.68 +/- 0.15 43.591% * 58.5613% (0.34 4.53 7.18) = 56.227% kept QB ALA 84 - HN ILE 89 3.55 +/- 0.34 56.010% * 35.4762% (0.45 2.09 12.62) = 43.766% kept HB3 LEU 80 - HN ILE 89 8.67 +/- 0.86 0.308% * 0.7428% (0.98 0.02 0.02) = 0.005% HB3 ASP- 44 - HN ILE 89 12.51 +/- 0.40 0.027% * 0.6330% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 12.37 +/- 0.28 0.029% * 0.3115% (0.41 0.02 0.02) = 0.000% HG LEU 98 - HN ILE 89 13.33 +/- 0.35 0.019% * 0.4290% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 15.89 +/- 0.40 0.007% * 0.7561% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 17.08 +/- 1.09 0.005% * 0.7428% (0.98 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 19.22 +/- 0.33 0.002% * 0.6995% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 21.95 +/- 0.38 0.001% * 0.6068% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 25.62 +/- 0.76 0.000% * 0.5205% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 25.80 +/- 1.02 0.000% * 0.5205% (0.69 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.639, support = 4.02, residual support = 35.1: QB ALA 91 - HN GLN 90 4.41 +/- 0.50 53.554% * 61.2514% (0.84 3.04 32.29) = 66.537% kept HG12 ILE 89 - HN GLN 90 4.55 +/- 0.26 45.983% * 35.8748% (0.25 5.97 40.57) = 33.461% kept HG2 LYS+ 74 - HN GLN 90 12.15 +/- 1.28 0.138% * 0.4449% (0.92 0.02 0.02) = 0.001% QG2 ILE 56 - HN GLN 90 10.65 +/- 0.64 0.263% * 0.1809% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN GLN 90 15.43 +/- 0.85 0.030% * 0.0954% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 20.95 +/- 1.26 0.005% * 0.4819% (1.00 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 20.53 +/- 0.77 0.005% * 0.4025% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 20.88 +/- 1.34 0.005% * 0.4322% (0.90 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 17.57 +/- 0.74 0.013% * 0.1073% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 23.95 +/- 0.73 0.002% * 0.4559% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 28.76 +/- 0.80 0.001% * 0.2728% (0.57 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1237 (2.24, 7.39, 112.01 ppm): 11 chemical-shift based assignments, quality = 0.341, support = 3.05, residual support = 95.3: O QG GLN 90 - HE21 GLN 90 2.20 +/- 0.08 99.917% * 90.6609% (0.34 3.05 95.34) = 99.998% kept HG3 MET 92 - HE21 GLN 90 10.73 +/- 2.81 0.079% * 1.7441% (1.00 0.02 0.02) = 0.002% HB3 ASP- 76 - HE21 GLN 90 13.77 +/- 1.87 0.003% * 0.9874% (0.57 0.02 0.02) = 0.000% HB2 ASP- 105 - HE21 GLN 90 20.87 +/- 1.29 0.000% * 1.3966% (0.80 0.02 0.02) = 0.000% HB2 ASP- 44 - HE21 GLN 90 16.62 +/- 1.03 0.001% * 0.3452% (0.20 0.02 0.02) = 0.000% HB2 GLU- 29 - HE21 GLN 90 23.74 +/- 2.29 0.000% * 1.7096% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HE21 GLN 90 24.89 +/- 1.23 0.000% * 1.1980% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HE21 GLN 90 22.49 +/- 1.12 0.000% * 0.4849% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HE21 GLN 90 28.26 +/- 1.25 0.000% * 0.8489% (0.49 0.02 0.02) = 0.000% QG GLU- 14 - HE21 GLN 90 28.12 +/- 2.31 0.000% * 0.3883% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HE21 GLN 90 26.68 +/- 2.04 0.000% * 0.2360% (0.14 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1238 (2.15, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 5.59, residual support = 95.3: O HB2 GLN 90 - HN GLN 90 3.80 +/- 0.29 99.785% * 98.2050% (0.73 5.59 95.34) = 99.999% kept HB3 GLU- 79 - HN GLN 90 11.36 +/- 1.33 0.203% * 0.4743% (0.98 0.02 0.02) = 0.001% HB3 GLU- 29 - HN GLN 90 21.43 +/- 1.44 0.004% * 0.4340% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 20.99 +/- 1.36 0.004% * 0.2546% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 24.40 +/- 0.92 0.002% * 0.4828% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 24.92 +/- 0.60 0.001% * 0.0747% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 28.36 +/- 0.79 0.001% * 0.0747% (0.15 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 5.4, residual support = 38.7: QD2 LEU 73 - HN PHE 72 3.24 +/- 0.62 91.043% * 89.1765% (0.87 5.44 39.02) = 99.201% kept QG2 VAL 18 - HN PHE 72 5.47 +/- 0.39 6.730% * 9.6329% (0.34 1.49 6.70) = 0.792% QG1 VAL 43 - HN PHE 72 7.44 +/- 0.29 1.065% * 0.2139% (0.57 0.02 0.02) = 0.003% QG1 VAL 41 - HN PHE 72 7.65 +/- 0.31 0.715% * 0.2887% (0.76 0.02 0.02) = 0.003% HG LEU 31 - HN PHE 72 9.28 +/- 0.88 0.361% * 0.3646% (0.97 0.02 0.02) = 0.002% QG2 THR 46 - HN PHE 72 11.82 +/- 0.43 0.065% * 0.0942% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 13.87 +/- 0.31 0.021% * 0.2292% (0.61 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.47, residual support = 40.7: QB ALA 64 - HN PHE 72 4.39 +/- 0.23 99.963% * 99.8586% (1.00 2.47 40.69) = 100.000% kept QB ALA 47 - HN PHE 72 16.48 +/- 0.48 0.037% * 0.1414% (0.18 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.09 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.61, residual support = 8.42: HB ILE 19 - HN LYS+ 74 4.63 +/- 0.13 97.384% * 95.9634% (0.71 2.61 8.42) = 99.987% kept HB2 GLN 17 - HN LYS+ 74 9.13 +/- 0.40 1.728% * 0.4465% (0.43 0.02 0.02) = 0.008% QB GLU- 15 - HN LYS+ 74 11.56 +/- 0.60 0.419% * 0.4465% (0.43 0.02 0.02) = 0.002% HB3 GLU- 25 - HN LYS+ 74 12.89 +/- 0.51 0.221% * 0.5894% (0.57 0.02 0.02) = 0.001% HG2 PRO 68 - HN LYS+ 74 16.90 +/- 0.45 0.042% * 0.7215% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HN LYS+ 74 17.74 +/- 0.97 0.033% * 0.7345% (0.71 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 16.53 +/- 0.26 0.048% * 0.2763% (0.27 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 15.90 +/- 1.26 0.069% * 0.1836% (0.18 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 16.83 +/- 0.59 0.044% * 0.2511% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 20.92 +/- 0.39 0.012% * 0.3873% (0.37 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.24 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 5.38, residual support = 40.9: QD1 LEU 73 - HN LYS+ 74 4.61 +/- 0.14 89.707% * 97.0990% (0.37 5.38 40.95) = 99.937% kept QD2 LEU 80 - HN LYS+ 74 7.50 +/- 0.81 5.925% * 0.6154% (0.64 0.02 0.02) = 0.042% QG1 VAL 83 - HN LYS+ 74 8.58 +/- 0.60 2.419% * 0.5244% (0.54 0.02 0.02) = 0.015% QD1 LEU 63 - HN LYS+ 74 9.90 +/- 0.38 0.987% * 0.3610% (0.37 0.02 0.02) = 0.004% QG2 ILE 89 - HN LYS+ 74 10.23 +/- 0.53 0.794% * 0.1202% (0.12 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 74 14.50 +/- 0.60 0.098% * 0.5953% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HN LYS+ 74 15.26 +/- 0.47 0.070% * 0.6847% (0.71 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.21 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.346, support = 4.66, residual support = 29.0: QG2 THR 77 - HN ASP- 78 4.10 +/- 0.14 78.776% * 78.6286% (0.34 4.73 29.46) = 98.431% kept HB3 LEU 80 - HN ASP- 78 6.39 +/- 0.47 6.261% * 15.3843% (0.69 0.46 2.30) = 1.531% kept QB ALA 84 - HN ASP- 78 5.52 +/- 0.45 14.563% * 0.1505% (0.15 0.02 0.02) = 0.035% QB ALA 88 - HN ASP- 78 11.54 +/- 0.44 0.160% * 0.7082% (0.73 0.02 0.02) = 0.002% HB3 ASP- 44 - HN ASP- 78 11.19 +/- 0.75 0.203% * 0.4373% (0.45 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 78 17.91 +/- 0.45 0.011% * 0.8147% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 78 20.06 +/- 0.68 0.006% * 0.8747% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 18.92 +/- 0.62 0.008% * 0.5522% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 18.43 +/- 0.62 0.010% * 0.2171% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 26.60 +/- 0.75 0.001% * 0.9753% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 29.00 +/- 0.54 0.001% * 0.9560% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 27.59 +/- 0.99 0.001% * 0.3010% (0.31 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 0.75: QB ALA 47 - HN ASP- 78 4.72 +/- 0.37 99.803% * 94.7883% (0.92 0.75 0.75) = 99.994% kept QG1 VAL 42 - HN ASP- 78 13.75 +/- 0.60 0.184% * 2.6840% (0.98 0.02 0.02) = 0.005% HG2 LYS+ 112 - HN ASP- 78 21.13 +/- 1.20 0.013% * 2.5277% (0.92 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 6 structures by 0.40 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.576, support = 4.43, residual support = 25.7: HB THR 77 - HN ASP- 78 3.97 +/- 0.13 80.863% * 38.0445% (0.45 4.73 29.46) = 73.159% kept HA GLU- 79 - HN ASP- 78 5.08 +/- 0.12 18.733% * 60.2444% (0.92 3.64 15.30) = 26.839% kept HA SER 85 - HN ASP- 78 11.37 +/- 0.60 0.158% * 0.1610% (0.45 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 78 11.37 +/- 0.42 0.153% * 0.1348% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 78 13.75 +/- 0.89 0.051% * 0.3583% (1.00 0.02 0.02) = 0.000% HA ALA 57 - HN ASP- 78 14.51 +/- 0.50 0.035% * 0.3220% (0.90 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 21.57 +/- 0.57 0.003% * 0.2033% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 25.78 +/- 0.37 0.001% * 0.3465% (0.97 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 29.65 +/- 3.86 0.001% * 0.1225% (0.34 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 26.89 +/- 0.44 0.001% * 0.0629% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 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 = 37.3: O HA ASP- 78 - HN ASP- 78 2.80 +/- 0.05 99.565% * 99.1964% (1.00 4.57 37.31) = 99.999% kept HA LEU 80 - HN ASP- 78 7.30 +/- 0.56 0.366% * 0.2115% (0.49 0.02 2.30) = 0.001% HA THR 23 - HN ASP- 78 9.89 +/- 0.61 0.055% * 0.3769% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 12.47 +/- 0.63 0.013% * 0.1482% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.49 +/- 0.52 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 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 = 7.98, residual support = 221.7: O HA ILE 119 - HN ILE 119 2.78 +/- 0.03 74.126% * 58.5512% (1.00 8.30 251.71) = 86.099% kept O HA THR 118 - HN ILE 119 3.55 +/- 0.03 17.155% * 40.8437% (0.97 6.00 35.75) = 13.900% kept HA VAL 75 - HN CYS 21 4.02 +/- 0.26 8.702% * 0.0078% (0.06 0.02 2.49) = 0.001% HA2 GLY 109 - HN ILE 119 14.06 +/- 0.68 0.005% * 0.1024% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 12.73 +/- 0.44 0.008% * 0.0400% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 18.37 +/- 0.83 0.001% * 0.0442% (0.31 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 22.18 +/- 0.48 0.000% * 0.1265% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 23.39 +/- 0.90 0.000% * 0.1398% (0.99 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 19.35 +/- 0.63 0.001% * 0.0446% (0.32 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 19.45 +/- 0.84 0.001% * 0.0324% (0.23 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 21.42 +/- 0.63 0.000% * 0.0430% (0.30 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 20.65 +/- 0.38 0.000% * 0.0247% (0.18 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.82, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 5.23, residual support = 29.0: HB2 CYS 53 - HN ARG+ 54 3.17 +/- 0.20 93.038% * 98.0403% (0.72 5.23 28.98) = 99.986% kept HD3 PRO 52 - HN ARG+ 54 5.25 +/- 0.13 4.832% * 0.1364% (0.26 0.02 0.02) = 0.007% HD2 PRO 58 - HN ARG+ 54 6.75 +/- 0.56 1.104% * 0.4528% (0.87 0.02 0.02) = 0.005% HD2 PRO 58 - HN ASP- 62 6.80 +/- 0.08 0.992% * 0.0847% (0.16 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 12.80 +/- 1.11 0.025% * 0.0701% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 21.00 +/- 0.77 0.001% * 0.4255% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 17.28 +/- 0.67 0.004% * 0.0255% (0.05 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 25.08 +/- 0.77 0.000% * 0.1673% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 22.52 +/- 0.76 0.001% * 0.0796% (0.15 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 29.62 +/- 0.50 0.000% * 0.4097% (0.79 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 22.48 +/- 0.60 0.001% * 0.0767% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 19.43 +/- 0.49 0.002% * 0.0313% (0.06 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.03 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 1.35, residual support = 3.33: QG2 VAL 18 - HN ALA 61 3.94 +/- 0.31 98.680% * 93.6909% (0.95 1.35 3.33) = 99.987% kept QG2 THR 46 - HN ALA 61 9.56 +/- 0.35 0.557% * 1.2685% (0.87 0.02 0.02) = 0.008% QG1 VAL 43 - HN ALA 61 12.00 +/- 0.43 0.137% * 1.4591% (1.00 0.02 0.02) = 0.002% QD2 LEU 73 - HN ALA 61 9.97 +/- 0.48 0.420% * 0.3646% (0.25 0.02 0.02) = 0.002% QD1 ILE 19 - HN ALA 61 11.93 +/- 0.43 0.136% * 0.7694% (0.53 0.02 0.02) = 0.001% QG1 VAL 41 - HN ALA 61 14.83 +/- 0.30 0.038% * 1.3499% (0.92 0.02 0.02) = 0.001% QD2 LEU 104 - HN ALA 61 16.50 +/- 0.36 0.020% * 0.5488% (0.38 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 61 17.61 +/- 0.77 0.013% * 0.5488% (0.38 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 46.0: QB GLU- 36 - HN ASN 35 4.10 +/- 0.06 97.148% * 98.1803% (0.92 4.39 45.99) = 99.994% kept HB2 LYS+ 38 - HN ASN 35 7.77 +/- 0.09 2.107% * 0.1346% (0.28 0.02 0.02) = 0.003% HB3 GLU- 29 - HN ASN 35 9.98 +/- 0.38 0.484% * 0.4797% (0.99 0.02 0.02) = 0.002% HG3 GLU- 29 - HN ASN 35 11.23 +/- 0.68 0.253% * 0.3515% (0.73 0.02 0.02) = 0.001% HB3 GLU- 79 - HN ASN 35 20.59 +/- 1.03 0.006% * 0.4198% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 26.12 +/- 0.58 0.001% * 0.4341% (0.90 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1252 (2.30, 8.48, 122.27 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 43.2: O QB MET 11 - HN MET 11 2.91 +/- 0.39 99.661% * 95.9228% (0.69 3.00 43.16) = 99.999% kept QG GLU- 14 - HN MET 11 9.22 +/- 1.99 0.309% * 0.1436% (0.15 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 12.49 +/- 1.64 0.026% * 0.2321% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 20.73 +/- 3.62 0.002% * 0.8075% (0.87 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 26.85 +/- 4.45 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 23.78 +/- 4.79 0.001% * 0.1842% (0.20 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 25.04 +/- 3.38 0.000% * 0.1630% (0.18 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 32.20 +/- 2.88 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 36.94 +/- 3.96 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 35.85 +/- 4.17 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1253 (2.08, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 43.2: HG2 MET 11 - HN MET 11 3.50 +/- 0.85 99.637% * 97.3781% (0.92 3.31 43.16) = 99.998% kept HB2 GLU- 14 - HN MET 11 10.26 +/- 2.13 0.338% * 0.6025% (0.95 0.02 0.02) = 0.002% QB GLN 32 - HN MET 11 19.20 +/- 3.67 0.014% * 0.1771% (0.28 0.02 0.02) = 0.000% HB2 PRO 68 - HN MET 11 19.63 +/- 3.51 0.007% * 0.3100% (0.49 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 27.09 +/- 4.49 0.003% * 0.1418% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 30.11 +/- 3.34 0.001% * 0.6243% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 36.81 +/- 4.43 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 30.41 +/- 3.82 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.03 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 43.2: HG3 MET 11 - HN MET 11 2.94 +/- 0.46 99.580% * 98.0255% (0.92 3.31 43.16) = 99.998% kept HB3 GLU- 14 - HN MET 11 10.36 +/- 2.13 0.410% * 0.4900% (0.76 0.02 0.02) = 0.002% HB3 GLN 30 - HN MET 11 19.98 +/- 3.87 0.008% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 28.17 +/- 3.38 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 29.77 +/- 3.37 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 25.04 +/- 2.48 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 26.46 +/- 3.05 0.000% * 0.1269% (0.20 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 35.55 +/- 3.50 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.925, support = 0.0197, residual support = 0.0197: HG2 LYS+ 33 - HN MET 11 18.09 +/- 3.42 72.896% * 22.9200% (1.00 0.02 0.02) = 82.612% kept HD3 LYS+ 74 - HN MET 11 24.74 +/- 3.65 14.472% * 12.0587% (0.53 0.02 0.02) = 8.629% kept QG LYS+ 81 - HN MET 11 28.86 +/- 3.91 4.906% * 19.1444% (0.84 0.02 0.02) = 4.644% kept HG2 LYS+ 106 - HN MET 11 34.49 +/- 3.24 1.569% * 17.5161% (0.76 0.02 0.02) = 1.359% kept HG LEU 104 - HN MET 11 31.24 +/- 2.47 2.793% * 8.6021% (0.38 0.02 0.02) = 1.188% kept HB3 LYS+ 121 - HN MET 11 33.05 +/- 2.78 2.279% * 8.6021% (0.38 0.02 0.02) = 0.969% HB3 LYS+ 111 - HN MET 11 37.46 +/- 3.29 1.085% * 11.1564% (0.49 0.02 0.02) = 0.599% Distance limit 4.15 A violated in 20 structures by 12.87 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 3.90 +/- 0.28 95.599% * 97.8362% (0.72 3.58 12.41) = 99.974% kept HB2 GLU- 14 - HN ALA 12 7.85 +/- 1.38 4.368% * 0.5455% (0.72 0.02 0.02) = 0.025% HB2 PRO 68 - HN ALA 12 16.45 +/- 3.15 0.029% * 0.1520% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 27.57 +/- 2.75 0.001% * 0.5359% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 28.11 +/- 2.70 0.001% * 0.2248% (0.30 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 34.64 +/- 3.27 0.000% * 0.5359% (0.71 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 30.01 +/- 2.84 0.001% * 0.0957% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 33.68 +/- 2.37 0.000% * 0.0740% (0.10 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 1257 (1.39, 8.37, 125.10 ppm): 13 chemical-shift based assignments, quality = 0.681, support = 2.31, residual support = 12.2: O QB ALA 12 - HN ALA 12 2.60 +/- 0.29 99.989% * 93.4216% (0.68 2.31 12.17) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 16.10 +/- 2.93 0.005% * 0.8074% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 17.46 +/- 2.51 0.002% * 0.7655% (0.65 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 18.01 +/- 2.65 0.002% * 0.7129% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 19.59 +/- 2.63 0.001% * 0.3827% (0.32 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 20.64 +/- 1.75 0.001% * 0.7655% (0.65 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 23.59 +/- 1.93 0.000% * 0.6198% (0.52 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 26.32 +/- 3.23 0.000% * 0.2373% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 33.03 +/- 2.75 0.000% * 0.6835% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 31.46 +/- 1.81 0.000% * 0.5177% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 34.29 +/- 2.94 0.000% * 0.6198% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 32.03 +/- 2.47 0.000% * 0.3509% (0.30 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 28.42 +/- 2.66 0.000% * 0.1155% (0.10 0.02 0.02) = 0.000% Distance limit 3.32 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 2.90 +/- 0.60 99.884% * 91.5358% (0.95 1.76 5.11) = 99.999% kept HG3 LYS+ 33 - HN SER 13 14.22 +/- 2.77 0.056% * 1.0389% (0.95 0.02 0.02) = 0.001% HB3 LEU 73 - HN SER 13 15.81 +/- 2.04 0.037% * 0.9173% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 13 15.50 +/- 1.99 0.008% * 0.9849% (0.90 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 18.33 +/- 1.45 0.005% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 17.48 +/- 1.72 0.007% * 0.4924% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 21.70 +/- 1.86 0.002% * 0.7975% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 24.40 +/- 2.33 0.001% * 0.3053% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 31.00 +/- 2.70 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 29.25 +/- 1.45 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 29.92 +/- 2.36 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 32.22 +/- 1.85 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 26.24 +/- 1.89 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1259 (3.88, 8.32, 122.30 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.48, residual support = 6.68: QB SER 13 - HN GLU- 14 3.21 +/- 0.78 99.892% * 95.5907% (0.45 2.48 6.68) = 99.999% kept HB3 SER 37 - HN GLU- 14 13.76 +/- 2.31 0.058% * 0.9964% (0.58 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 14 13.80 +/- 1.98 0.047% * 0.8194% (0.48 0.02 0.02) = 0.000% HB THR 118 - HN GLU- 14 24.56 +/- 1.13 0.001% * 1.1902% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 28.06 +/- 1.69 0.000% * 0.9964% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 25.70 +/- 2.27 0.001% * 0.4069% (0.24 0.02 0.02) = 0.000% Distance limit 4.48 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 = 0.526, support = 3.94, residual support = 46.3: QG GLU- 14 - HN GLU- 14 3.55 +/- 0.70 82.116% * 72.5367% (0.53 4.07 48.99) = 94.235% kept QG GLU- 15 - HN GLU- 14 5.35 +/- 0.90 14.547% * 25.0247% (0.42 1.77 1.49) = 5.759% kept QB MET 11 - HN GLU- 14 7.21 +/- 1.35 3.165% * 0.0923% (0.14 0.02 0.02) = 0.005% HB3 PHE 72 - HN GLU- 14 11.98 +/- 1.55 0.133% * 0.3895% (0.58 0.02 0.02) = 0.001% HB2 GLU- 29 - HN GLU- 14 14.77 +/- 2.24 0.025% * 0.3386% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 17.12 +/- 1.57 0.011% * 0.3386% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 23.11 +/- 1.67 0.002% * 0.4622% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 27.00 +/- 1.68 0.001% * 0.4182% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 24.92 +/- 1.12 0.001% * 0.1163% (0.17 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 29.73 +/- 1.92 0.000% * 0.2829% (0.42 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.03 A, kept. Peak 1261 (2.08, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.76, residual support = 49.0: O HB2 GLU- 14 - HN GLU- 14 3.00 +/- 0.64 98.987% * 97.9327% (0.70 3.76 48.99) = 99.995% kept HG2 MET 11 - HN GLU- 14 7.87 +/- 1.68 0.921% * 0.5221% (0.70 0.02 0.02) = 0.005% HB2 PRO 68 - HN GLU- 14 12.26 +/- 2.81 0.089% * 0.1452% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 22.69 +/- 1.39 0.001% * 0.5117% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 22.95 +/- 1.82 0.001% * 0.2146% (0.29 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 29.70 +/- 2.17 0.000% * 0.5117% (0.68 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 25.48 +/- 1.92 0.001% * 0.0914% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 28.31 +/- 1.74 0.000% * 0.0707% (0.09 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.93, 8.32, 122.30 ppm): 5 chemical-shift based assignments, quality = 0.625, support = 3.76, residual support = 49.0: O HB3 GLU- 14 - HN GLU- 14 3.08 +/- 0.35 94.838% * 98.4177% (0.62 3.76 48.99) = 99.977% kept HG3 MET 11 - HN GLU- 14 7.90 +/- 2.03 5.157% * 0.4238% (0.51 0.02 0.02) = 0.023% HB2 LEU 40 - HN GLU- 14 17.13 +/- 1.80 0.004% * 0.4461% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 21.80 +/- 1.70 0.001% * 0.5824% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 25.98 +/- 1.78 0.000% * 0.1300% (0.16 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 1263 (2.20, 7.69, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.63, residual support = 83.9: QG GLN 17 - HN GLN 17 2.85 +/- 0.56 99.720% * 98.8406% (1.00 5.63 83.89) = 99.999% kept HB VAL 70 - HN GLN 17 8.69 +/- 1.06 0.263% * 0.3450% (0.98 0.02 0.02) = 0.001% HB2 MET 96 - HN GLN 17 15.68 +/- 0.67 0.006% * 0.2277% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 19.17 +/- 0.79 0.002% * 0.3489% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 17 17.38 +/- 1.25 0.004% * 0.0979% (0.28 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 17.80 +/- 0.87 0.003% * 0.0616% (0.18 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 19.00 +/- 1.64 0.002% * 0.0784% (0.22 0.02 0.02) = 0.000% Distance limit 3.49 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 = 4.73, residual support = 69.3: O HB2 GLN 17 - HN GLN 17 3.85 +/- 0.08 60.611% * 70.5383% (0.92 5.29 83.89) = 82.448% kept QB GLU- 15 - HN GLN 17 4.29 +/- 0.23 32.452% * 28.0042% (0.92 2.10 0.70) = 17.525% kept HB ILE 19 - HN GLN 17 6.28 +/- 0.50 3.527% * 0.2312% (0.80 0.02 0.02) = 0.016% HB3 PRO 68 - HN GLN 17 7.70 +/- 2.41 2.822% * 0.1635% (0.57 0.02 0.02) = 0.009% HG2 PRO 68 - HN GLN 17 9.18 +/- 1.34 0.465% * 0.2096% (0.73 0.02 0.02) = 0.002% HG3 GLN 30 - HN GLN 17 11.24 +/- 1.07 0.115% * 0.0643% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 19.64 +/- 1.00 0.004% * 0.2881% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 19.91 +/- 0.76 0.003% * 0.2504% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 23.67 +/- 0.55 0.001% * 0.2504% (0.87 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1265 (1.79, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 5.29, residual support = 83.9: O HB3 GLN 17 - HN GLN 17 3.12 +/- 0.32 98.268% * 98.6157% (0.98 5.29 83.89) = 99.995% kept QB LYS+ 65 - HN GLN 17 6.85 +/- 0.72 1.403% * 0.2760% (0.73 0.02 0.02) = 0.004% HB2 LEU 71 - HN GLN 17 9.81 +/- 0.71 0.133% * 0.2905% (0.76 0.02 0.02) = 0.000% QB LYS+ 66 - HN GLN 17 9.35 +/- 0.66 0.179% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 15.16 +/- 0.53 0.009% * 0.1057% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 18.07 +/- 0.85 0.003% * 0.1427% (0.38 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 19.13 +/- 1.23 0.002% * 0.1427% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 20.68 +/- 1.02 0.001% * 0.2306% (0.61 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 23.66 +/- 0.68 0.001% * 0.1297% (0.34 0.02 0.02) = 0.000% Distance limit 3.37 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 = 2.55, residual support = 7.6: QB GLU- 15 - HN GLY 16 2.51 +/- 0.43 97.203% * 95.2037% (0.98 2.55 7.60) = 99.982% kept HB3 PRO 68 - HN GLY 16 6.33 +/- 2.38 1.502% * 0.5981% (0.78 0.02 0.02) = 0.010% HB2 GLN 17 - HN GLY 16 6.17 +/- 0.11 0.779% * 0.7469% (0.98 0.02 18.38) = 0.006% HB ILE 19 - HN GLY 16 7.38 +/- 0.60 0.289% * 0.4229% (0.55 0.02 0.02) = 0.001% HG2 PRO 68 - HN GLY 16 7.92 +/- 1.44 0.166% * 0.3636% (0.47 0.02 0.02) = 0.001% HG3 GLN 30 - HN GLY 16 11.49 +/- 1.22 0.021% * 0.3071% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 10.69 +/- 1.13 0.035% * 0.1308% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 20.28 +/- 1.21 0.001% * 0.7065% (0.92 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 20.67 +/- 0.81 0.001% * 0.4832% (0.63 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 17.48 +/- 0.84 0.002% * 0.1308% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 24.78 +/- 0.67 0.000% * 0.7403% (0.97 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 19.65 +/- 1.80 0.001% * 0.1663% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1267 (2.19, 8.27, 122.56 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 5.81, residual support = 51.2: QG GLN 17 - HN VAL 18 3.58 +/- 0.25 99.693% * 98.7513% (0.70 5.81 51.16) = 99.999% kept HB VAL 70 - HN VAL 18 10.02 +/- 0.86 0.260% * 0.3028% (0.62 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 18 14.29 +/- 0.67 0.028% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 18.90 +/- 0.54 0.005% * 0.3909% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 20.14 +/- 0.78 0.004% * 0.3215% (0.66 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 17.55 +/- 1.54 0.009% * 0.1167% (0.24 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1268 (1.97, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 4.99, residual support = 78.1: O HB VAL 18 - HN VAL 18 2.34 +/- 0.44 99.500% * 97.8724% (0.70 4.99 78.06) = 99.999% kept HB ILE 19 - HN VAL 18 6.28 +/- 0.13 0.415% * 0.1202% (0.21 0.02 22.78) = 0.001% HB2 LEU 67 - HN VAL 18 9.09 +/- 1.16 0.055% * 0.5109% (0.91 0.02 0.02) = 0.000% HG3 PRO 58 - HN VAL 18 12.95 +/- 0.52 0.007% * 0.4986% (0.89 0.02 0.02) = 0.000% HG2 PRO 68 - HN VAL 18 11.68 +/- 1.07 0.017% * 0.1502% (0.27 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 15.56 +/- 0.70 0.002% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 16.32 +/- 1.07 0.002% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 17.67 +/- 0.90 0.001% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.03 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.1: HB3 GLN 17 - HN VAL 18 3.64 +/- 0.16 96.219% * 93.7826% (0.33 5.47 51.16) = 99.963% kept QB LYS+ 65 - HN VAL 18 6.51 +/- 0.54 3.282% * 0.9011% (0.87 0.02 0.02) = 0.033% QB LYS+ 66 - HN VAL 18 9.60 +/- 0.53 0.302% * 0.8392% (0.81 0.02 0.02) = 0.003% HB2 LEU 71 - HN VAL 18 11.03 +/- 0.47 0.131% * 0.8715% (0.84 0.02 0.02) = 0.001% HG2 PRO 93 - HN VAL 18 15.33 +/- 1.33 0.021% * 0.9958% (0.96 0.02 0.02) = 0.000% HB VAL 41 - HN VAL 18 15.09 +/- 0.90 0.021% * 0.6500% (0.62 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 16.61 +/- 1.02 0.011% * 0.2505% (0.24 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 21.01 +/- 1.04 0.003% * 0.9696% (0.93 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 19.94 +/- 0.59 0.004% * 0.4891% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 18.49 +/- 1.10 0.006% * 0.2505% (0.24 0.02 0.02) = 0.000% Distance limit 3.85 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 = 5.29, residual support = 78.1: QG2 VAL 18 - HN VAL 18 2.63 +/- 0.63 98.847% * 98.3065% (0.91 5.30 78.06) = 99.998% kept QD1 ILE 19 - HN VAL 18 7.09 +/- 0.46 0.617% * 0.2065% (0.51 0.02 22.78) = 0.001% QD2 LEU 73 - HN VAL 18 7.17 +/- 0.66 0.426% * 0.0979% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 10.01 +/- 0.63 0.068% * 0.3405% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 11.45 +/- 0.32 0.025% * 0.3917% (0.96 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 13.30 +/- 0.61 0.010% * 0.3623% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 14.76 +/- 0.56 0.006% * 0.1473% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 17.41 +/- 0.62 0.002% * 0.1473% (0.36 0.02 0.02) = 0.000% Distance limit 3.29 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 = 8.59: QB ALA 64 - HN VAL 18 3.23 +/- 0.38 99.952% * 99.8615% (0.84 2.25 8.59) = 100.000% kept QD1 LEU 115 - HN VAL 18 11.90 +/- 0.59 0.048% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.437, support = 4.48, residual support = 20.6: HN PHE 59 - HN PHE 60 2.88 +/- 0.05 90.464% * 79.0624% (0.44 4.51 20.84) = 98.406% kept QE PHE 59 - HN THR 118 4.54 +/- 0.40 6.808% * 16.9406% (0.16 2.67 5.36) = 1.587% kept QE PHE 59 - HN PHE 60 5.60 +/- 0.29 1.783% * 0.2249% (0.28 0.02 20.84) = 0.006% HN HIS 122 - HN THR 118 6.55 +/- 0.17 0.667% * 0.1678% (0.21 0.02 2.95) = 0.002% HN PHE 59 - HN THR 118 9.19 +/- 0.30 0.088% * 0.1982% (0.25 0.02 5.36) = 0.000% HN HIS 122 - HN PHE 60 11.20 +/- 0.32 0.027% * 0.2969% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN PHE 60 8.69 +/- 0.21 0.122% * 0.0649% (0.08 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 12.02 +/- 1.06 0.022% * 0.1392% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 17.05 +/- 1.00 0.002% * 0.4819% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 18.52 +/- 1.03 0.001% * 0.7516% (0.95 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 20.12 +/- 0.95 0.001% * 0.6362% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 12.87 +/- 0.71 0.012% * 0.0367% (0.05 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 18.59 +/- 0.42 0.001% * 0.2693% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 22.37 +/- 1.25 0.000% * 0.5770% (0.73 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 20.25 +/- 0.61 0.001% * 0.1522% (0.19 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1273 (7.72, 8.20, 120.98 ppm): 18 chemical-shift based assignments, quality = 0.467, support = 5.46, residual support = 41.5: HN ALA 61 - HN PHE 60 2.74 +/- 0.12 99.963% * 95.1806% (0.47 5.46 41.52) = 100.000% kept HN ALA 61 - HN GLU- 15 14.32 +/- 0.99 0.006% * 0.7474% (1.00 0.02 0.02) = 0.000% HN ALA 61 - HN THR 118 12.18 +/- 0.32 0.013% * 0.1971% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 16.39 +/- 1.45 0.003% * 0.5712% (0.76 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 14.71 +/- 1.75 0.005% * 0.1479% (0.20 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 16.40 +/- 0.63 0.002% * 0.3458% (0.46 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 18.29 +/- 0.36 0.001% * 0.3026% (0.40 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 19.11 +/- 0.42 0.001% * 0.2666% (0.36 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 19.49 +/- 0.98 0.001% * 0.1954% (0.26 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 18.99 +/- 0.54 0.001% * 0.1710% (0.23 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 16.78 +/- 0.50 0.002% * 0.0611% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 25.08 +/- 1.22 0.000% * 0.6484% (0.87 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 27.31 +/- 1.43 0.000% * 0.7408% (0.99 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 20.06 +/- 0.45 0.001% * 0.0690% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 23.46 +/- 1.05 0.000% * 0.1309% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 19.87 +/- 0.38 0.001% * 0.0345% (0.05 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 25.56 +/- 0.63 0.000% * 0.1507% (0.20 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 22.16 +/- 0.73 0.000% * 0.0390% (0.05 0.02 0.02) = 0.000% Distance limit 3.31 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 = 71.5: O HB3 PHE 60 - HN PHE 60 1.99 +/- 0.26 99.974% * 95.7756% (0.47 4.94 71.52) = 100.000% kept QE LYS+ 106 - HN THR 118 10.41 +/- 1.16 0.008% * 0.2073% (0.25 0.02 2.39) = 0.000% HB2 PHE 97 - HN THR 118 10.45 +/- 0.46 0.007% * 0.1153% (0.14 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 11.62 +/- 0.31 0.003% * 0.2191% (0.26 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 15.52 +/- 1.02 0.001% * 0.8308% (1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 12.42 +/- 0.42 0.003% * 0.2040% (0.25 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 13.20 +/- 0.63 0.002% * 0.3668% (0.44 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 16.58 +/- 1.53 0.000% * 0.4044% (0.49 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 17.02 +/- 0.60 0.000% * 0.1887% (0.23 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 20.38 +/- 0.91 0.000% * 0.4371% (0.53 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 18.31 +/- 1.78 0.000% * 0.2072% (0.25 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 23.03 +/- 1.21 0.000% * 0.7859% (0.95 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 22.95 +/- 0.94 0.000% * 0.0967% (0.12 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 23.15 +/- 0.80 0.000% * 0.1066% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 25.44 +/- 1.14 0.000% * 0.0546% (0.07 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 4.0, residual support = 20.8: HB3 PHE 59 - HN PHE 60 3.71 +/- 0.27 97.407% * 96.9677% (0.39 4.01 20.84) = 99.992% kept HB3 PHE 59 - HN THR 118 6.98 +/- 0.37 2.579% * 0.2736% (0.22 0.02 5.36) = 0.007% HB3 PHE 59 - HN GLU- 15 19.56 +/- 1.02 0.005% * 1.0375% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 60 18.17 +/- 0.82 0.007% * 0.4642% (0.37 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 28.83 +/- 1.78 0.000% * 0.9946% (0.80 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 24.00 +/- 0.67 0.001% * 0.2623% (0.21 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.21 A, kept. Peak 1276 (3.37, 8.20, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (8.66, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 3.03, residual support = 6.4: T HN SER 117 - HN THR 118 2.62 +/- 0.10 99.976% * 97.7507% (0.17 10.00 3.03 6.40) = 100.000% kept T HN SER 117 - HN PHE 60 11.09 +/- 0.38 0.018% * 1.7701% (0.30 10.00 0.02 0.02) = 0.000% HN GLY 16 - HN PHE 60 13.55 +/- 0.64 0.005% * 0.1969% (0.34 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 19.86 +/- 0.63 0.001% * 0.1088% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 22.16 +/- 0.73 0.000% * 0.1117% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 27.34 +/- 0.45 0.000% * 0.0617% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 4.21, residual support = 35.2: QG2 THR 118 - HN THR 118 3.66 +/- 0.04 98.325% * 99.1467% (0.13 4.21 35.24) = 99.985% kept QG2 THR 118 - HN PHE 60 7.22 +/- 0.17 1.675% * 0.8533% (0.23 0.02 0.02) = 0.015% Distance limit 3.90 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 = 0.145, support = 4.43, residual support = 54.0: O HA PHE 60 - HN PHE 60 2.80 +/- 0.03 17.063% * 78.5104% (0.22 4.94 71.52) = 56.009% kept O HB THR 118 - HN THR 118 2.25 +/- 0.10 63.608% * 14.5563% (0.05 3.86 35.24) = 38.711% kept QB SER 117 - HN THR 118 2.79 +/- 0.22 19.293% * 6.5454% (0.03 3.13 6.40) = 5.280% kept HB THR 118 - HN PHE 60 8.40 +/- 0.25 0.024% * 0.1366% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HN THR 118 10.17 +/- 0.34 0.008% * 0.1755% (0.12 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.54 +/- 0.28 0.004% * 0.0758% (0.05 0.02 0.02) = 0.000% Distance limit 2.98 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 = 3.78, residual support = 34.5: O HA THR 118 - HN THR 118 2.85 +/- 0.03 86.074% * 33.8787% (0.14 3.74 35.24) = 92.647% kept HA ILE 119 - HN THR 118 5.05 +/- 0.08 2.810% * 57.3672% (0.17 5.40 35.75) = 5.122% kept HD3 PRO 58 - HN PHE 60 4.04 +/- 0.14 10.850% * 6.4637% (0.06 1.72 0.02) = 2.228% kept HA ILE 119 - HN PHE 60 8.04 +/- 0.15 0.172% * 0.3849% (0.30 0.02 0.02) = 0.002% HA THR 118 - HN PHE 60 10.97 +/- 0.15 0.027% * 0.3280% (0.26 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 12.68 +/- 0.41 0.011% * 0.1924% (0.15 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 12.53 +/- 0.78 0.014% * 0.1063% (0.08 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 10.77 +/- 0.30 0.030% * 0.0415% (0.03 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 13.65 +/- 0.29 0.007% * 0.1611% (0.13 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 17.36 +/- 1.08 0.002% * 0.3585% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 17.67 +/- 0.57 0.002% * 0.2776% (0.22 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 21.48 +/- 0.45 0.000% * 0.1533% (0.12 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 22.82 +/- 0.86 0.000% * 0.1980% (0.16 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 20.96 +/- 0.32 0.001% * 0.0889% (0.07 0.02 0.02) = 0.000% Distance limit 3.34 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 = 3.96, residual support = 20.5: O HA PHE 59 - HN PHE 60 3.63 +/- 0.01 74.488% * 91.7600% (0.99 4.00 20.84) = 98.146% kept HA ILE 56 - HN PHE 60 4.51 +/- 0.36 21.666% * 5.9160% (0.15 1.67 2.17) = 1.841% kept HA ASP- 113 - HN THR 118 6.31 +/- 0.28 2.778% * 0.2246% (0.48 0.02 0.02) = 0.009% HA PHE 59 - HN THR 118 7.83 +/- 0.44 0.779% * 0.3695% (0.80 0.02 5.36) = 0.004% HA ASP- 113 - HN PHE 60 12.32 +/- 0.35 0.049% * 0.2787% (0.60 0.02 0.02) = 0.000% HA ILE 56 - HN THR 118 9.75 +/- 0.38 0.201% * 0.0571% (0.12 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 15 17.72 +/- 0.99 0.006% * 0.1823% (0.39 0.02 0.02) = 0.000% HA TRP 87 - HN PHE 60 19.50 +/- 0.39 0.003% * 0.2787% (0.60 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 118 17.37 +/- 0.56 0.006% * 0.1030% (0.22 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 60 18.02 +/- 0.38 0.005% * 0.1277% (0.28 0.02 0.02) = 0.000% HA TRP 87 - HN THR 118 20.48 +/- 0.48 0.002% * 0.2246% (0.48 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 15 17.89 +/- 1.72 0.006% * 0.0320% (0.07 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 15 19.20 +/- 1.31 0.004% * 0.0508% (0.11 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 60 22.13 +/- 0.43 0.001% * 0.0805% (0.17 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 20.71 +/- 1.16 0.002% * 0.0282% (0.06 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 23.97 +/- 0.85 0.001% * 0.0648% (0.14 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 27.11 +/- 1.13 0.000% * 0.1108% (0.24 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 27.89 +/- 1.06 0.000% * 0.1108% (0.24 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 3 structures by 0.52 A, kept. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.839, support = 4.58, residual support = 58.7: O HA PHE 60 - HN PHE 60 2.80 +/- 0.03 48.994% * 80.0378% (0.96 4.94 71.52) = 80.294% kept QB SER 117 - HN THR 118 2.79 +/- 0.22 50.737% * 18.9675% (0.36 3.13 6.40) = 19.705% kept HA LYS+ 121 - HN THR 118 6.98 +/- 0.16 0.210% * 0.0474% (0.14 0.02 9.56) = 0.000% HA PHE 60 - HN THR 118 10.17 +/- 0.34 0.023% * 0.2611% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.54 +/- 0.28 0.010% * 0.1505% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 11.28 +/- 0.39 0.012% * 0.0454% (0.13 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 14.75 +/- 1.01 0.003% * 0.1288% (0.38 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 13.88 +/- 0.72 0.004% * 0.0747% (0.22 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.15 +/- 0.16 0.003% * 0.0588% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 13.58 +/- 0.36 0.004% * 0.0366% (0.11 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 19.75 +/- 0.48 0.000% * 0.0602% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 23.90 +/- 0.75 0.000% * 0.0599% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 23.37 +/- 0.96 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 22.87 +/- 1.04 0.000% * 0.0181% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 26.48 +/- 2.03 0.000% * 0.0297% (0.09 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.454, support = 2.96, residual support = 13.6: QG GLU- 14 - HN GLU- 15 3.16 +/- 0.81 50.547% * 17.5325% (0.36 2.43 1.49) = 44.346% kept HG12 ILE 119 - HN THR 118 4.53 +/- 0.63 9.265% * 63.2464% (0.72 4.45 35.75) = 29.323% kept QG GLU- 15 - HN GLU- 15 3.35 +/- 0.76 38.081% * 13.8063% (0.32 2.20 9.50) = 26.309% kept HG12 ILE 119 - HN PHE 60 7.06 +/- 0.48 0.473% * 0.3527% (0.89 0.02 0.02) = 0.008% HB2 ASP- 44 - HN PHE 60 7.34 +/- 0.51 0.453% * 0.3527% (0.89 0.02 1.16) = 0.008% HB3 PHE 72 - HN PHE 60 8.69 +/- 0.71 0.124% * 0.3795% (0.96 0.02 5.82) = 0.002% HB2 ASP- 105 - HN THR 118 6.82 +/- 0.36 0.656% * 0.0429% (0.11 0.02 5.53) = 0.001% HB3 PHE 72 - HN GLU- 15 9.75 +/- 1.50 0.094% * 0.1509% (0.38 0.02 0.02) = 0.001% QB MET 11 - HN GLU- 15 9.79 +/- 1.78 0.236% * 0.0534% (0.13 0.02 0.02) = 0.001% QG GLU- 15 - HN PHE 60 14.33 +/- 1.01 0.008% * 0.3149% (0.79 0.02 0.02) = 0.000% HB2 ASP- 44 - HN THR 118 14.32 +/- 0.77 0.008% * 0.2842% (0.72 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 15.47 +/- 0.91 0.004% * 0.3059% (0.77 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 16.18 +/- 1.79 0.003% * 0.3630% (0.91 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.09 +/- 1.13 0.007% * 0.1617% (0.41 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 11.80 +/- 0.49 0.020% * 0.0532% (0.13 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 17.43 +/- 0.49 0.002% * 0.3898% (0.98 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 15.25 +/- 1.05 0.004% * 0.1403% (0.35 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 15.19 +/- 1.75 0.006% * 0.0823% (0.21 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 16.31 +/- 1.10 0.003% * 0.1303% (0.33 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 19.87 +/- 1.11 0.001% * 0.2538% (0.64 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 19.98 +/- 0.82 0.001% * 0.3141% (0.79 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 22.01 +/- 0.86 0.001% * 0.2069% (0.52 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 22.62 +/- 2.97 0.001% * 0.1341% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 23.05 +/- 1.76 0.000% * 0.2926% (0.74 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 20.54 +/- 1.38 0.001% * 0.1403% (0.35 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 25.86 +/- 1.37 0.000% * 0.1550% (0.39 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 28.27 +/- 1.03 0.000% * 0.1667% (0.42 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 29.26 +/- 2.56 0.000% * 0.1081% (0.27 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 22.62 +/- 0.78 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 27.92 +/- 1.78 0.000% * 0.0643% (0.16 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.247, support = 1.67, residual support = 6.27: O QB GLU- 15 - HN GLU- 15 2.98 +/- 0.35 86.437% * 6.0201% (0.06 2.02 9.50) = 65.136% kept QB GLU- 114 - HN THR 118 4.92 +/- 0.49 6.486% * 27.5904% (0.48 1.16 0.35) = 22.399% kept HG3 PRO 58 - HN PHE 60 6.24 +/- 0.29 1.356% * 39.4072% (0.89 0.91 0.02) = 6.691% kept HB2 LEU 115 - HN THR 118 5.49 +/- 0.15 2.496% * 18.0696% (0.69 0.53 0.11) = 5.644% kept HB2 LEU 115 - HN PHE 60 6.86 +/- 0.44 0.678% * 0.8412% (0.86 0.02 0.02) = 0.071% HB ILE 19 - HN GLU- 15 8.04 +/- 1.10 0.454% * 0.2649% (0.27 0.02 0.02) = 0.015% HB VAL 18 - HN PHE 60 7.63 +/- 0.42 0.364% * 0.2418% (0.25 0.02 0.94) = 0.011% HB2 GLN 17 - HN GLU- 15 6.80 +/- 0.73 1.102% * 0.0595% (0.06 0.02 0.70) = 0.008% HB2 LEU 67 - HN GLU- 15 11.36 +/- 2.44 0.236% * 0.1877% (0.19 0.02 0.02) = 0.006% QB GLU- 114 - HN PHE 60 10.27 +/- 0.77 0.065% * 0.5882% (0.60 0.02 0.02) = 0.005% HB2 LEU 67 - HN PHE 60 10.63 +/- 0.79 0.051% * 0.4720% (0.48 0.02 0.02) = 0.003% HG3 PRO 58 - HN THR 118 11.77 +/- 0.64 0.031% * 0.7009% (0.72 0.02 0.02) = 0.003% HG2 PRO 68 - HN GLU- 15 11.41 +/- 1.73 0.040% * 0.2947% (0.30 0.02 0.02) = 0.001% HB ILE 19 - HN PHE 60 12.74 +/- 0.35 0.017% * 0.6661% (0.68 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.15 +/- 0.88 0.091% * 0.0962% (0.10 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 14.24 +/- 1.05 0.011% * 0.7411% (0.76 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 10.73 +/- 0.78 0.049% * 0.1496% (0.15 0.02 0.02) = 0.001% HG2 PRO 68 - HN THR 118 16.77 +/- 2.31 0.008% * 0.5973% (0.61 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 13.74 +/- 1.70 0.012% * 0.3804% (0.39 0.02 0.02) = 0.001% QB GLU- 15 - HN PHE 60 14.70 +/- 0.54 0.007% * 0.1496% (0.15 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 16.54 +/- 0.88 0.003% * 0.1949% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 20.25 +/- 0.62 0.001% * 0.5368% (0.55 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 20.45 +/- 1.11 0.001% * 0.3459% (0.35 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 22.88 +/- 0.99 0.001% * 0.3345% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 19.35 +/- 1.69 0.002% * 0.1072% (0.11 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 19.38 +/- 0.79 0.001% * 0.1206% (0.12 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 20.20 +/- 0.75 0.001% * 0.1206% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 24.07 +/- 0.51 0.000% * 0.2696% (0.28 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 23.84 +/- 0.98 0.000% * 0.2339% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 30.69 +/- 0.70 0.000% * 0.2173% (0.22 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.01 A, kept. Peak 1288 (1.69, 8.20, 120.98 ppm): 30 chemical-shift based assignments, quality = 0.0922, support = 2.17, residual support = 2.16: QG1 ILE 56 - HN PHE 60 4.10 +/- 0.28 94.228% * 44.9895% (0.09 2.17 2.17) = 99.866% kept HG3 PRO 93 - HN PHE 60 9.10 +/- 0.63 0.926% * 1.6016% (0.36 0.02 0.02) = 0.035% HB2 LEU 123 - HN THR 118 9.16 +/- 0.62 0.895% * 0.9483% (0.21 0.02 0.02) = 0.020% HD2 LYS+ 111 - HN THR 118 9.90 +/- 0.61 0.532% * 1.1608% (0.26 0.02 0.02) = 0.015% HB2 LEU 73 - HN GLU- 15 12.94 +/- 1.17 0.123% * 4.3335% (0.97 0.02 0.02) = 0.013% QG1 ILE 56 - HN THR 118 7.89 +/- 0.38 2.157% * 0.2344% (0.05 0.02 0.02) = 0.012% QD LYS+ 106 - HN THR 118 10.85 +/- 1.12 0.375% * 0.9892% (0.22 0.02 2.39) = 0.009% HB3 MET 92 - HN PHE 60 12.42 +/- 0.98 0.146% * 2.0957% (0.47 0.02 0.02) = 0.007% HB2 LEU 73 - HN PHE 60 12.49 +/- 0.27 0.128% * 2.0225% (0.45 0.02 0.45) = 0.006% HD2 LYS+ 111 - HN PHE 60 13.70 +/- 0.54 0.072% * 2.0542% (0.46 0.02 0.02) = 0.003% QD LYS+ 106 - HN PHE 60 13.64 +/- 0.49 0.076% * 1.7505% (0.39 0.02 0.02) = 0.003% HB2 LEU 123 - HN PHE 60 14.09 +/- 0.41 0.062% * 1.6781% (0.37 0.02 0.02) = 0.002% HB3 MET 92 - HN THR 118 14.94 +/- 1.00 0.047% * 1.1843% (0.26 0.02 0.02) = 0.001% QD LYS+ 99 - HN THR 118 14.40 +/- 0.65 0.057% * 0.9483% (0.21 0.02 0.02) = 0.001% HG3 PRO 93 - HN THR 118 14.43 +/- 0.37 0.054% * 0.9050% (0.20 0.02 0.02) = 0.001% QD LYS+ 99 - HN GLU- 15 18.46 +/- 1.05 0.013% * 3.5956% (0.80 0.02 0.02) = 0.001% QD LYS+ 99 - HN PHE 60 16.62 +/- 0.62 0.023% * 1.6781% (0.37 0.02 0.02) = 0.001% HB2 LEU 123 - HN GLU- 15 21.78 +/- 1.04 0.005% * 3.5956% (0.80 0.02 0.02) = 0.000% QD LYS+ 106 - HN GLU- 15 22.80 +/- 1.07 0.004% * 3.7507% (0.84 0.02 0.02) = 0.000% HG3 PRO 93 - HN GLU- 15 22.83 +/- 1.68 0.004% * 3.4317% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HN GLU- 15 18.56 +/- 1.49 0.013% * 0.9997% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - HN THR 118 17.69 +/- 1.30 0.019% * 0.6705% (0.15 0.02 0.02) = 0.000% HB2 LEU 73 - HN THR 118 19.00 +/- 0.45 0.010% * 1.1429% (0.25 0.02 0.02) = 0.000% QG1 ILE 56 - HN GLU- 15 18.57 +/- 0.81 0.012% * 0.8886% (0.20 0.02 0.02) = 0.000% QD LYS+ 102 - HN PHE 60 20.57 +/- 1.04 0.007% * 1.1865% (0.26 0.02 0.02) = 0.000% HB3 MET 92 - HN GLU- 15 26.17 +/- 1.36 0.002% * 4.4904% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HN GLU- 15 24.60 +/- 1.24 0.002% * 2.5422% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN GLU- 15 29.92 +/- 0.99 0.001% * 4.4015% (0.98 0.02 0.02) = 0.000% QD LYS+ 38 - HN PHE 60 22.65 +/- 0.38 0.004% * 0.4666% (0.10 0.02 0.02) = 0.000% QD LYS+ 38 - HN THR 118 22.74 +/- 0.71 0.004% * 0.2637% (0.06 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.12 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 = 2.65, residual support = 41.2: QB ALA 61 - HN PHE 60 4.29 +/- 0.10 65.630% * 72.5909% (0.25 2.67 41.52) = 99.334% kept HG12 ILE 19 - HN GLU- 15 6.54 +/- 1.20 8.921% * 1.8527% (0.84 0.02 0.02) = 0.345% HD3 LYS+ 121 - HN THR 118 5.73 +/- 0.85 15.466% * 0.5400% (0.24 0.02 9.56) = 0.174% QB ALA 12 - HN GLU- 15 7.38 +/- 0.82 3.547% * 0.8325% (0.38 0.02 0.02) = 0.062% QB ALA 110 - HN PHE 60 7.60 +/- 0.54 2.321% * 0.7911% (0.36 0.02 0.02) = 0.038% HB3 LEU 67 - HN GLU- 15 11.37 +/- 2.40 0.716% * 0.8325% (0.38 0.02 0.02) = 0.012% QB ALA 61 - HN GLU- 15 10.95 +/- 0.86 0.270% * 1.1670% (0.53 0.02 0.02) = 0.007% HB3 LYS+ 74 - HN PHE 60 10.66 +/- 0.38 0.290% * 0.9284% (0.42 0.02 0.02) = 0.006% QG LYS+ 66 - HN PHE 60 8.68 +/- 0.83 1.140% * 0.2305% (0.10 0.02 0.02) = 0.005% QB ALA 110 - HN THR 118 9.90 +/- 0.26 0.441% * 0.4471% (0.20 0.02 0.02) = 0.004% HB3 LYS+ 74 - HN GLU- 15 13.32 +/- 0.85 0.077% * 1.9892% (0.90 0.02 0.02) = 0.003% HB3 LEU 67 - HN PHE 60 11.55 +/- 1.02 0.211% * 0.3885% (0.18 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN PHE 60 13.76 +/- 1.12 0.072% * 0.9556% (0.43 0.02 0.02) = 0.001% QG LYS+ 66 - HN THR 118 10.35 +/- 0.89 0.398% * 0.1302% (0.06 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 11.85 +/- 0.30 0.150% * 0.3078% (0.14 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLU- 15 13.15 +/- 1.11 0.090% * 0.4938% (0.22 0.02 0.02) = 0.001% HG12 ILE 19 - HN PHE 60 14.36 +/- 0.69 0.049% * 0.8647% (0.39 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 15.30 +/- 0.33 0.032% * 0.6697% (0.30 0.02 0.02) = 0.000% QB LEU 98 - HN GLU- 15 17.88 +/- 1.21 0.013% * 1.4349% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 14.36 +/- 1.91 0.064% * 0.2195% (0.10 0.02 0.02) = 0.000% HB2 LEU 80 - HN PHE 60 18.27 +/- 1.15 0.012% * 1.0260% (0.46 0.02 0.02) = 0.000% QB LEU 98 - HN THR 118 15.38 +/- 0.44 0.031% * 0.3784% (0.17 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 19.79 +/- 1.04 0.007% * 1.6106% (0.73 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 17.85 +/- 1.25 0.014% * 0.7517% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 21.32 +/- 1.06 0.004% * 2.1984% (0.99 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 20.65 +/- 1.14 0.005% * 1.6951% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 24.51 +/- 2.34 0.002% * 2.0475% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 19.35 +/- 0.51 0.008% * 0.5246% (0.24 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 19.88 +/- 1.76 0.008% * 0.3885% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 22.21 +/- 0.69 0.003% * 0.4886% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 24.11 +/- 1.07 0.002% * 0.5798% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 24.09 +/- 1.34 0.002% * 0.4248% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 26.05 +/- 1.65 0.001% * 0.2195% (0.10 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.08 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.74, residual support = 25.5: O QB ALA 34 - HN ALA 34 2.03 +/- 0.08 99.281% * 96.2506% (0.89 3.74 25.53) = 99.998% kept QG2 THR 23 - HN LEU 80 5.85 +/- 1.15 0.310% * 0.5096% (0.89 0.02 5.69) = 0.002% QG2 THR 39 - HN ALA 34 5.66 +/- 0.31 0.232% * 0.1596% (0.28 0.02 10.24) = 0.000% QG2 THR 77 - HN LEU 80 6.31 +/- 0.84 0.154% * 0.1145% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 34 8.95 +/- 0.26 0.014% * 0.3020% (0.52 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 11.09 +/- 1.54 0.006% * 0.1429% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 13.32 +/- 0.77 0.001% * 0.3733% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.27 +/- 0.38 0.001% * 0.5689% (0.99 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.21 +/- 0.42 0.001% * 0.4611% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.56 +/- 0.58 0.000% * 0.4168% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 16.85 +/- 0.39 0.000% * 0.1278% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 18.52 +/- 0.51 0.000% * 0.1429% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 20.83 +/- 0.74 0.000% * 0.1596% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 26.41 +/- 0.81 0.000% * 0.2705% (0.47 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.562, support = 3.57, residual support = 25.8: O HA ALA 34 - HN ALA 34 2.77 +/- 0.01 96.589% * 45.7409% (0.56 3.54 25.53) = 97.014% kept HA LYS+ 81 - HN LEU 80 5.09 +/- 0.31 2.718% * 49.9573% (0.47 4.65 35.45) = 2.982% kept HA GLU- 36 - HN ALA 34 6.84 +/- 0.05 0.423% * 0.1875% (0.41 0.02 0.02) = 0.002% HA ASN 28 - HN ALA 34 7.62 +/- 0.20 0.224% * 0.3486% (0.76 0.02 0.02) = 0.002% HA1 GLY 101 - HN ALA 34 11.80 +/- 2.02 0.028% * 0.1712% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.26 +/- 0.50 0.013% * 0.3123% (0.68 0.02 0.79) = 0.000% HA ARG+ 54 - HN LEU 80 17.89 +/- 1.25 0.001% * 0.4005% (0.88 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 21.39 +/- 1.89 0.001% * 0.4211% (0.92 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.26 +/- 0.48 0.001% * 0.2313% (0.51 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.97 +/- 0.69 0.000% * 0.3313% (0.72 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.98 +/- 0.53 0.001% * 0.2400% (0.52 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 22.34 +/- 0.88 0.000% * 0.2967% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.36 +/- 0.94 0.000% * 0.4471% (0.98 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 22.21 +/- 2.43 0.000% * 0.1533% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.96 +/- 0.42 0.000% * 0.1680% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.51 +/- 0.78 0.000% * 0.1137% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.44 +/- 0.87 0.000% * 0.1019% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 32.15 +/- 1.37 0.000% * 0.3772% (0.82 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.953, support = 6.74, residual support = 42.4: O HA LYS+ 33 - HN ALA 34 3.62 +/- 0.01 76.048% * 77.6266% (0.99 6.84 44.84) = 94.428% kept HA GLN 32 - HN ALA 34 4.62 +/- 0.15 17.778% * 19.5521% (0.34 5.01 0.52) = 5.560% kept HB2 SER 82 - HN LEU 80 7.11 +/- 0.48 1.454% * 0.1939% (0.85 0.02 0.41) = 0.005% HA GLU- 29 - HN ALA 34 7.60 +/- 0.15 0.893% * 0.2268% (0.99 0.02 0.02) = 0.003% HB2 SER 37 - HN ALA 34 6.44 +/- 0.58 3.009% * 0.0401% (0.17 0.02 0.02) = 0.002% HA VAL 70 - HN ALA 34 8.47 +/- 0.67 0.515% * 0.1833% (0.80 0.02 0.02) = 0.002% HA SER 48 - HN LEU 80 11.03 +/- 1.49 0.138% * 0.1243% (0.54 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 12.31 +/- 0.40 0.050% * 0.2243% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 12.05 +/- 0.43 0.057% * 0.0769% (0.34 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.86 +/- 0.62 0.017% * 0.2032% (0.89 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 15.64 +/- 0.82 0.012% * 0.2009% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 18.74 +/- 0.82 0.004% * 0.2165% (0.94 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.24 +/- 0.38 0.003% * 0.2032% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 16.73 +/- 2.09 0.010% * 0.0406% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 17.99 +/- 0.44 0.005% * 0.0699% (0.30 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.37 +/- 0.52 0.002% * 0.1641% (0.72 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.61 +/- 0.81 0.001% * 0.1833% (0.80 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 22.37 +/- 0.44 0.001% * 0.0859% (0.37 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.35 +/- 0.57 0.001% * 0.1388% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.16 +/- 1.03 0.001% * 0.1641% (0.72 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 24.17 +/- 0.64 0.001% * 0.0359% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 27.41 +/- 1.46 0.000% * 0.0453% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.759, support = 5.79, residual support = 44.2: HG3 LYS+ 33 - HN ALA 34 3.54 +/- 0.42 88.322% * 83.8365% (0.76 5.86 44.84) = 98.628% kept QB ALA 84 - HN LEU 80 5.46 +/- 0.50 10.225% * 10.0439% (0.54 0.99 0.02) = 1.368% kept HB3 LEU 73 - HN ALA 34 9.22 +/- 0.34 0.284% * 0.3359% (0.89 0.02 0.02) = 0.001% HB VAL 42 - HN ALA 34 9.31 +/- 0.40 0.269% * 0.3129% (0.83 0.02 0.02) = 0.001% HB3 LEU 73 - HN LEU 80 11.04 +/- 0.56 0.097% * 0.3009% (0.80 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 34 8.67 +/- 0.42 0.421% * 0.0656% (0.17 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 34 10.46 +/- 0.63 0.147% * 0.1823% (0.49 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 11.72 +/- 1.30 0.087% * 0.0837% (0.22 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 14.38 +/- 0.85 0.021% * 0.2170% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 16.13 +/- 1.44 0.011% * 0.3458% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 15.07 +/- 2.09 0.022% * 0.1406% (0.37 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 16.60 +/- 0.67 0.009% * 0.2802% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 17.57 +/- 0.70 0.006% * 0.3737% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 14.75 +/- 0.59 0.018% * 0.0934% (0.25 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 17.06 +/- 0.46 0.007% * 0.2272% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 18.62 +/- 0.80 0.004% * 0.3129% (0.83 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 16.76 +/- 0.66 0.008% * 0.1633% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 19.45 +/- 1.68 0.004% * 0.2564% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 19.84 +/- 0.80 0.003% * 0.3348% (0.89 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 18.57 +/- 1.92 0.005% * 0.1406% (0.37 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 16.04 +/- 0.85 0.010% * 0.0656% (0.17 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 16.49 +/- 0.52 0.009% * 0.0588% (0.16 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 20.90 +/- 0.77 0.002% * 0.2423% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 23.20 +/- 1.27 0.001% * 0.2802% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 24.85 +/- 1.03 0.001% * 0.3097% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 21.69 +/- 1.86 0.002% * 0.1259% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 25.21 +/- 0.91 0.001% * 0.3238% (0.86 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 19.57 +/- 0.97 0.003% * 0.0588% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 28.70 +/- 0.50 0.000% * 0.3615% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 27.56 +/- 1.40 0.000% * 0.1259% (0.34 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 1 structures by 0.29 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.725, support = 6.08, residual support = 44.7: QB LYS+ 33 - HN ALA 34 2.81 +/- 0.21 97.282% * 54.0369% (0.72 6.10 44.84) = 98.756% kept QB LYS+ 81 - HN LEU 80 5.65 +/- 0.24 1.563% * 42.2294% (0.78 4.45 35.45) = 1.240% kept HB3 GLN 30 - HN ALA 34 6.14 +/- 0.41 1.001% * 0.1676% (0.69 0.02 0.02) = 0.003% HB3 LYS+ 38 - HN ALA 34 9.11 +/- 0.14 0.091% * 0.2117% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.84 +/- 0.81 0.020% * 0.1750% (0.72 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.47 +/- 0.40 0.014% * 0.1502% (0.61 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 14.83 +/- 1.72 0.006% * 0.1150% (0.47 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.13 +/- 0.78 0.005% * 0.1188% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.55 +/- 0.51 0.003% * 0.2189% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.72 +/- 0.90 0.002% * 0.1960% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.71 +/- 0.36 0.002% * 0.1587% (0.65 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 16.11 +/- 0.48 0.003% * 0.1284% (0.52 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 17.92 +/- 0.96 0.002% * 0.2110% (0.86 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.99 +/- 0.52 0.002% * 0.1480% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 17.96 +/- 1.54 0.002% * 0.1238% (0.51 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.86 +/- 0.60 0.001% * 0.2117% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.22 +/- 0.50 0.000% * 0.2355% (0.96 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.83 +/- 0.85 0.001% * 0.1150% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.25 +/- 0.79 0.000% * 0.1326% (0.54 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 25.44 +/- 0.64 0.000% * 0.1954% (0.80 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 24.27 +/- 0.87 0.000% * 0.1284% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 25.98 +/- 0.59 0.000% * 0.1896% (0.78 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 22.99 +/- 1.03 0.000% * 0.0746% (0.30 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.28 +/- 0.45 0.000% * 0.0832% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 26.70 +/- 1.33 0.000% * 0.1382% (0.56 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 26.75 +/- 0.92 0.000% * 0.1064% (0.44 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.5, support = 7.71, residual support = 84.8: O HA LEU 80 - HN LEU 80 2.67 +/- 0.24 95.140% * 54.5221% (0.50 7.81 86.23) = 98.343% kept HA ASP- 78 - HN LEU 80 6.02 +/- 0.81 1.692% * 35.3384% (0.94 2.67 2.30) = 1.134% kept HA THR 23 - HN LEU 80 5.09 +/- 1.14 2.952% * 9.3419% (0.85 0.79 5.69) = 0.523% HB THR 23 - HN LEU 80 7.66 +/- 1.11 0.208% * 0.0996% (0.36 0.02 5.69) = 0.000% HA THR 23 - HN ALA 34 15.87 +/- 0.16 0.002% * 0.1967% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 15.05 +/- 0.54 0.003% * 0.0823% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 17.77 +/- 0.74 0.001% * 0.1154% (0.41 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.39 +/- 0.50 0.000% * 0.2188% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 18.52 +/- 0.39 0.001% * 0.0384% (0.14 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.74 +/- 0.74 0.000% * 0.0465% (0.17 0.02 0.02) = 0.000% Distance limit 3.78 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 = 5.48, residual support = 48.6: O HA GLU- 79 - HN LEU 80 3.47 +/- 0.21 96.400% * 96.0544% (0.76 5.48 48.65) = 99.992% kept HA THR 39 - HN ALA 34 7.17 +/- 0.25 1.316% * 0.3139% (0.68 0.02 10.24) = 0.004% HB THR 77 - HN LEU 80 7.25 +/- 0.96 2.006% * 0.1351% (0.29 0.02 0.02) = 0.003% HA SER 85 - HN LEU 80 10.79 +/- 0.45 0.121% * 0.1351% (0.29 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 11.79 +/- 0.77 0.078% * 0.1091% (0.24 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 13.76 +/- 0.43 0.027% * 0.1488% (0.32 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 16.90 +/- 1.04 0.009% * 0.4290% (0.93 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 18.64 +/- 1.62 0.005% * 0.4141% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 14.64 +/- 0.31 0.018% * 0.0902% (0.20 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 20.67 +/- 0.44 0.002% * 0.3547% (0.77 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 21.09 +/- 0.60 0.002% * 0.2898% (0.63 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 20.38 +/- 0.69 0.003% * 0.1799% (0.39 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 23.39 +/- 0.47 0.001% * 0.3797% (0.82 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 19.87 +/- 3.01 0.005% * 0.0806% (0.17 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 21.85 +/- 0.47 0.002% * 0.1117% (0.24 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 21.90 +/- 0.52 0.002% * 0.1117% (0.24 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 27.28 +/- 4.01 0.001% * 0.0974% (0.21 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 29.91 +/- 0.88 0.000% * 0.3423% (0.74 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 25.63 +/- 0.90 0.001% * 0.1006% (0.22 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 28.67 +/- 0.85 0.000% * 0.1217% (0.26 0.02 0.02) = 0.000% Distance limit 4.06 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 = 5.54, residual support = 48.6: HB3 GLU- 79 - HN LEU 80 2.55 +/- 0.63 96.657% * 96.7425% (0.79 5.55 48.65) = 99.989% kept QB GLU- 36 - HN ALA 34 5.18 +/- 0.16 2.995% * 0.3098% (0.70 0.02 0.02) = 0.010% HB3 GLU- 29 - HN ALA 34 8.80 +/- 0.42 0.122% * 0.3446% (0.78 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.19 +/- 0.94 0.071% * 0.2640% (0.60 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.93 +/- 0.90 0.031% * 0.3856% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 8.93 +/- 0.11 0.103% * 0.1066% (0.24 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.27 +/- 0.97 0.012% * 0.3192% (0.72 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 14.00 +/- 1.09 0.008% * 0.4168% (0.94 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.21 +/- 0.37 0.001% * 0.3746% (0.85 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.98 +/- 0.97 0.001% * 0.2885% (0.65 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 25.16 +/- 0.55 0.000% * 0.3188% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 26.36 +/- 0.51 0.000% * 0.1289% (0.29 0.02 0.02) = 0.000% Distance limit 3.43 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 = 3.91, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.69 +/- 0.03 99.991% * 98.7794% (0.80 10.00 3.91 18.26) = 100.000% kept T HN ASN 35 - HN LEU 80 19.52 +/- 0.44 0.001% * 0.8847% (0.72 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 18.17 +/- 2.73 0.002% * 0.1223% (0.99 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.93 +/- 0.34 0.005% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.83 +/- 0.72 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 26.16 +/- 3.17 0.000% * 0.1095% (0.89 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.39 +/- 0.92 0.000% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.54 +/- 0.64 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.29, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 5.03, residual support = 35.5: HN LYS+ 81 - HN LEU 80 3.69 +/- 0.23 98.454% * 98.3148% (0.89 5.03 35.45) = 99.998% kept HE3 TRP 27 - HN LEU 80 8.72 +/- 1.11 1.035% * 0.0872% (0.20 0.02 5.92) = 0.001% HE3 TRP 27 - HN ALA 34 9.69 +/- 1.45 0.413% * 0.0973% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 13.86 +/- 0.70 0.039% * 0.3135% (0.72 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 14.07 +/- 0.46 0.035% * 0.3501% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 20.05 +/- 0.66 0.004% * 0.4362% (1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 16.78 +/- 0.65 0.012% * 0.1349% (0.31 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 20.25 +/- 1.24 0.004% * 0.0686% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.45 +/- 0.74 0.002% * 0.1209% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 24.82 +/- 0.72 0.001% * 0.0766% (0.17 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.641, support = 1.29, residual support = 8.2: HB THR 39 - HN ALA 34 4.52 +/- 0.31 46.838% * 51.3839% (0.61 1.50 10.24) = 79.976% kept HA GLN 30 - HN ALA 34 5.01 +/- 0.28 26.368% * 20.6790% (0.80 0.46 0.02) = 18.120% kept HB3 SER 82 - HN LEU 80 7.54 +/- 0.55 2.340% * 19.1739% (0.82 0.41 0.41) = 1.491% kept HB3 SER 37 - HN ALA 34 5.10 +/- 0.49 23.900% * 0.5064% (0.45 0.02 0.02) = 0.402% QB SER 13 - HN ALA 34 13.21 +/- 2.89 0.223% * 0.7307% (0.65 0.02 0.02) = 0.005% HA ILE 89 - HN LEU 80 11.36 +/- 0.69 0.201% * 0.4536% (0.40 0.02 0.02) = 0.003% HA GLN 30 - HN LEU 80 15.10 +/- 0.40 0.033% * 0.8101% (0.72 0.02 0.02) = 0.001% HB2 CYS 53 - HN LEU 80 14.91 +/- 1.33 0.042% * 0.3797% (0.34 0.02 0.02) = 0.001% HB3 SER 82 - HN ALA 34 17.63 +/- 1.08 0.014% * 1.0427% (0.92 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 80 18.14 +/- 2.13 0.015% * 0.8776% (0.78 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 21.23 +/- 2.17 0.005% * 0.6545% (0.58 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 20.95 +/- 0.49 0.005% * 0.6136% (0.54 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 21.23 +/- 0.52 0.004% * 0.5064% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 22.91 +/- 0.62 0.003% * 0.4536% (0.40 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 24.15 +/- 1.01 0.002% * 0.4239% (0.37 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 21.02 +/- 0.68 0.005% * 0.1743% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 29.03 +/- 1.38 0.001% * 0.9798% (0.87 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 23.04 +/- 0.83 0.003% * 0.1561% (0.14 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.02 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 1.71, residual support = 5.11: HA LEU 31 - HN ALA 34 3.05 +/- 0.17 90.552% * 86.6827% (0.76 1.73 5.18) = 98.586% kept HA THR 77 - HN LEU 80 4.98 +/- 0.96 9.441% * 11.9242% (0.34 0.54 0.02) = 1.414% kept HA LEU 31 - HN LEU 80 15.38 +/- 0.42 0.006% * 0.8998% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.66 +/- 0.47 0.001% * 0.4933% (0.37 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.334, support = 2.11, residual support = 3.53: HA ASP- 78 - HN LEU 80 6.02 +/- 0.81 22.624% * 77.4241% (0.40 2.67 2.30) = 70.461% kept HA THR 23 - HN LEU 80 5.09 +/- 1.14 57.082% * 10.0515% (0.18 0.79 5.69) = 23.080% kept HA VAL 41 - HN ALA 34 5.88 +/- 0.31 16.585% * 9.4841% (0.17 0.75 9.37) = 6.328% kept HA PHE 45 - HN LEU 80 7.88 +/- 0.87 3.608% * 0.8885% (0.61 0.02 0.02) = 0.129% HA PHE 45 - HN ALA 34 16.44 +/- 0.32 0.032% * 0.9920% (0.69 0.02 0.02) = 0.001% HA THR 23 - HN ALA 34 15.87 +/- 0.16 0.040% * 0.2858% (0.20 0.02 0.02) = 0.000% HA VAL 41 - HN LEU 80 17.08 +/- 0.51 0.026% * 0.2265% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.39 +/- 0.50 0.004% * 0.6474% (0.45 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 4 structures by 0.44 A, kept. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.682, support = 3.49, residual support = 17.2: HB2 ASP- 76 - HN LEU 80 4.21 +/- 0.81 64.696% * 25.2185% (0.75 2.49 2.67) = 56.434% kept QE LYS+ 33 - HN ALA 34 5.01 +/- 0.35 26.791% * 37.2591% (0.52 5.24 44.84) = 34.527% kept HB2 ASP- 78 - HN LEU 80 6.04 +/- 0.36 7.234% * 36.1089% (0.88 3.04 2.30) = 9.035% kept HB2 ASN 28 - HN ALA 34 9.56 +/- 0.35 0.493% * 0.1112% (0.41 0.02 0.02) = 0.002% HB2 ASN 69 - HN ALA 34 11.61 +/- 1.13 0.191% * 0.1964% (0.72 0.02 0.02) = 0.001% HB2 ASP- 86 - HN LEU 80 9.85 +/- 0.45 0.424% * 0.0328% (0.12 0.02 0.02) = 0.000% HB2 ASN 28 - HN LEU 80 12.49 +/- 0.52 0.112% * 0.0996% (0.37 0.02 0.79) = 0.000% HB2 ASP- 76 - HN ALA 34 19.06 +/- 0.62 0.008% * 0.2259% (0.83 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.93 +/- 1.44 0.011% * 0.1274% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 17.70 +/- 1.14 0.013% * 0.0752% (0.28 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 16.42 +/- 0.51 0.019% * 0.0366% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 22.97 +/- 0.55 0.003% * 0.2651% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.95 +/- 1.16 0.004% * 0.0674% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.13 +/- 0.61 0.001% * 0.1759% (0.65 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.07 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.36, residual support = 48.7: HB2 GLU- 79 - HN LEU 80 2.63 +/- 0.75 99.214% * 94.5194% (0.44 5.36 48.65) = 99.998% kept HG3 GLU- 36 - HN ALA 34 6.95 +/- 0.39 0.736% * 0.2760% (0.34 0.02 0.02) = 0.002% HG3 GLU- 25 - HN LEU 80 12.44 +/- 0.97 0.020% * 0.7104% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.71 +/- 0.28 0.009% * 0.7931% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 15.34 +/- 1.54 0.012% * 0.2472% (0.30 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 17.51 +/- 2.35 0.004% * 0.6286% (0.78 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.06 +/- 0.66 0.002% * 0.3939% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.10 +/- 1.23 0.002% * 0.2979% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.44 +/- 0.72 0.001% * 0.3326% (0.41 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.15 +/- 0.96 0.001% * 0.2720% (0.34 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.27 +/- 1.77 0.000% * 0.7019% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 23.68 +/- 0.42 0.000% * 0.3037% (0.37 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.88 +/- 0.60 0.000% * 0.2472% (0.30 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 25.80 +/- 0.90 0.000% * 0.2760% (0.34 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.06 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.54, residual support = 48.6: HB3 GLU- 79 - HN LEU 80 2.55 +/- 0.63 93.182% * 97.3332% (0.78 5.55 48.65) = 99.985% kept QB GLU- 36 - HN ALA 34 5.18 +/- 0.16 2.751% * 0.3618% (0.80 0.02 0.02) = 0.011% QB GLN 32 - HN ALA 34 5.03 +/- 0.12 2.991% * 0.0791% (0.17 0.02 0.52) = 0.003% HB VAL 24 - HN LEU 80 6.87 +/- 1.04 0.816% * 0.0901% (0.20 0.02 9.04) = 0.001% HB3 GLU- 29 - HN ALA 34 8.80 +/- 0.42 0.112% * 0.2199% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HN ALA 34 11.02 +/- 0.63 0.026% * 0.2199% (0.49 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.19 +/- 0.94 0.065% * 0.0791% (0.17 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.93 +/- 0.90 0.028% * 0.1249% (0.28 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 14.00 +/- 1.09 0.008% * 0.1970% (0.44 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.27 +/- 0.97 0.011% * 0.0709% (0.16 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 15.23 +/- 0.31 0.004% * 0.1006% (0.22 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.98 +/- 0.97 0.001% * 0.3919% (0.87 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 15.55 +/- 0.44 0.003% * 0.0709% (0.16 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.21 +/- 0.37 0.001% * 0.3241% (0.72 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 25.10 +/- 0.58 0.000% * 0.1970% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 25.16 +/- 0.55 0.000% * 0.1395% (0.31 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.245, residual support = 0.49: QG1 VAL 75 - HN LEU 80 4.38 +/- 1.31 99.166% * 76.9520% (0.68 0.25 0.49) = 99.922% kept QG1 VAL 75 - HN ALA 34 12.58 +/- 0.55 0.753% * 7.0059% (0.76 0.02 0.02) = 0.069% QD1 LEU 115 - HN LEU 80 18.21 +/- 0.91 0.049% * 7.5796% (0.82 0.02 0.02) = 0.005% QD1 LEU 115 - HN ALA 34 19.80 +/- 0.48 0.033% * 8.4625% (0.92 0.02 0.02) = 0.004% Distance limit 4.41 A violated in 6 structures by 0.56 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 = 0.295, support = 7.12, residual support = 84.1: QD2 LEU 80 - HN LEU 80 3.30 +/- 0.75 31.054% * 56.5887% (0.40 7.03 86.23) = 50.786% kept QD1 LEU 80 - HN LEU 80 2.80 +/- 0.90 60.132% * 26.7042% (0.18 7.52 86.23) = 46.407% kept QG2 VAL 41 - HN ALA 34 4.61 +/- 0.54 7.071% * 13.6665% (0.34 2.00 9.37) = 2.793% kept QD1 LEU 73 - HN ALA 34 5.63 +/- 0.61 1.279% * 0.3347% (0.83 0.02 0.02) = 0.012% QD2 LEU 98 - HN ALA 34 7.90 +/- 0.65 0.301% * 0.0793% (0.20 0.02 0.02) = 0.001% QD1 LEU 73 - HN LEU 80 9.71 +/- 0.63 0.071% * 0.2997% (0.75 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 34 13.53 +/- 0.81 0.010% * 0.3347% (0.83 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.65 +/- 0.91 0.009% * 0.3593% (0.89 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.31 +/- 0.51 0.015% * 0.1796% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 11.77 +/- 0.55 0.022% * 0.0999% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 12.91 +/- 0.43 0.009% * 0.1224% (0.30 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.11 +/- 0.68 0.003% * 0.2997% (0.75 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 13.20 +/- 1.02 0.010% * 0.0793% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 13.11 +/- 0.51 0.009% * 0.0710% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.92 +/- 0.84 0.002% * 0.3218% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.57 +/- 0.86 0.001% * 0.1950% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.73 +/- 0.91 0.001% * 0.1747% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.41 +/- 0.64 0.001% * 0.0895% (0.22 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.652, support = 0.02, residual support = 0.02: QD2 LEU 123 - HN ALA 34 19.33 +/- 1.27 19.216% * 31.5414% (1.00 0.02 0.02) = 44.678% kept HB3 LEU 104 - HN ALA 34 16.07 +/- 0.49 56.209% * 7.0378% (0.22 0.02 0.02) = 29.160% kept HG3 LYS+ 121 - HN ALA 34 20.54 +/- 1.30 13.488% * 14.1725% (0.45 0.02 0.02) = 14.091% kept QD2 LEU 123 - HN LEU 80 25.59 +/- 0.73 3.473% * 28.2508% (0.89 0.02 0.02) = 7.232% kept HG3 LYS+ 121 - HN LEU 80 26.63 +/- 0.89 2.763% * 12.6939% (0.40 0.02 0.02) = 2.585% kept HB3 LEU 104 - HN LEU 80 24.30 +/- 0.73 4.852% * 6.3036% (0.20 0.02 0.02) = 2.254% kept Distance limit 4.23 A violated in 20 structures by 10.36 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.743, support = 6.07, residual support = 44.7: QB LYS+ 33 - HN ALA 34 2.81 +/- 0.21 97.282% * 50.0905% (0.74 6.10 44.84) = 98.523% kept QB LYS+ 81 - HN LEU 80 5.65 +/- 0.24 1.563% * 46.6743% (0.94 4.45 35.45) = 1.475% kept HB3 GLN 30 - HN ALA 34 6.14 +/- 0.41 1.001% * 0.0714% (0.32 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN ALA 34 9.11 +/- 0.14 0.091% * 0.1053% (0.47 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.84 +/- 0.81 0.020% * 0.2059% (0.93 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.47 +/- 0.40 0.014% * 0.0863% (0.39 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.13 +/- 0.78 0.005% * 0.1327% (0.60 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.72 +/- 0.90 0.002% * 0.2100% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.71 +/- 0.36 0.002% * 0.1987% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.55 +/- 0.51 0.003% * 0.1737% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 16.11 +/- 0.48 0.003% * 0.1391% (0.63 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 14.83 +/- 1.72 0.006% * 0.0584% (0.26 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.99 +/- 0.52 0.002% * 0.1506% (0.68 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 17.96 +/- 1.54 0.002% * 0.1754% (0.79 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 17.92 +/- 0.96 0.002% * 0.1605% (0.72 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.86 +/- 0.60 0.001% * 0.1733% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.83 +/- 0.85 0.001% * 0.1682% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.25 +/- 0.79 0.000% * 0.1822% (0.82 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.22 +/- 0.50 0.000% * 0.1327% (0.60 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 25.44 +/- 0.64 0.000% * 0.1702% (0.77 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 26.75 +/- 0.92 0.000% * 0.1605% (0.72 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 26.70 +/- 1.33 0.000% * 0.1451% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 25.98 +/- 0.59 0.000% * 0.1274% (0.57 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 24.27 +/- 0.87 0.000% * 0.0483% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 22.99 +/- 1.03 0.000% * 0.0324% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.28 +/- 0.45 0.000% * 0.0268% (0.12 0.02 0.02) = 0.000% Distance limit 3.33 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 = 3.74, residual support = 25.5: O QB ALA 34 - HN ALA 34 2.03 +/- 0.08 99.509% * 91.7226% (0.24 3.74 25.53) = 99.993% kept QG2 THR 23 - HN LEU 80 5.85 +/- 1.15 0.310% * 1.2435% (0.61 0.02 5.69) = 0.004% QG2 THR 77 - HN LEU 80 6.31 +/- 0.84 0.155% * 1.5392% (0.76 0.02 0.02) = 0.003% HG2 LYS+ 38 - HN ALA 34 8.38 +/- 0.24 0.020% * 0.2452% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 11.94 +/- 0.39 0.002% * 0.7903% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.27 +/- 0.38 0.001% * 1.0282% (0.51 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 13.32 +/- 0.77 0.001% * 0.3366% (0.17 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 16.85 +/- 0.39 0.000% * 1.2727% (0.63 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.21 +/- 0.42 0.001% * 0.5933% (0.29 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 19.33 +/- 0.32 0.000% * 0.6534% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.56 +/- 0.58 0.000% * 0.2783% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 25.73 +/- 0.68 0.000% * 0.2966% (0.15 0.02 0.02) = 0.000% Distance limit 2.91 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 = 0.581, support = 6.68, residual support = 86.2: HG LEU 80 - HN LEU 80 3.79 +/- 0.71 37.721% * 71.7755% (0.76 6.72 86.23) = 64.338% kept O HB2 LEU 80 - HN LEU 80 3.26 +/- 0.60 61.285% * 24.4851% (0.26 6.60 86.23) = 35.658% kept HG LEU 73 - HN ALA 34 7.34 +/- 0.28 0.582% * 0.1843% (0.65 0.02 0.02) = 0.003% HG12 ILE 19 - HN ALA 34 10.47 +/- 1.05 0.091% * 0.1516% (0.54 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 34 9.96 +/- 0.81 0.111% * 0.0753% (0.27 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 12.97 +/- 0.78 0.018% * 0.2202% (0.78 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 12.99 +/- 0.53 0.017% * 0.2229% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 9.76 +/- 0.87 0.092% * 0.0412% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 15.05 +/- 0.93 0.008% * 0.1767% (0.63 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 15.20 +/- 0.78 0.007% * 0.2039% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 15.57 +/- 1.29 0.008% * 0.1602% (0.57 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.27 +/- 0.58 0.007% * 0.1833% (0.65 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 13.68 +/- 1.89 0.020% * 0.0550% (0.20 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 16.43 +/- 0.81 0.004% * 0.2524% (0.89 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 16.31 +/- 0.36 0.005% * 0.2087% (0.74 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 17.26 +/- 1.10 0.003% * 0.2129% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 14.80 +/- 0.54 0.009% * 0.0340% (0.12 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 16.24 +/- 0.50 0.005% * 0.0613% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 20.88 +/- 0.35 0.001% * 0.1686% (0.60 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 22.84 +/- 0.83 0.001% * 0.2663% (0.94 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 23.18 +/- 0.99 0.001% * 0.2575% (0.91 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 20.94 +/- 1.40 0.001% * 0.0910% (0.32 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 21.62 +/- 1.54 0.001% * 0.0910% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 24.84 +/- 0.96 0.000% * 0.1938% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 22.29 +/- 1.36 0.001% * 0.0753% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 21.90 +/- 2.38 0.001% * 0.0386% (0.14 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 23.75 +/- 1.24 0.000% * 0.0665% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 27.19 +/- 1.52 0.000% * 0.0467% (0.17 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.05 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.736, support = 0.773, residual support = 8.7: QG1 VAL 41 - HN ALA 34 4.72 +/- 0.20 61.760% * 48.4771% (0.78 0.75 9.37) = 84.729% kept HG LEU 31 - HN ALA 34 6.24 +/- 0.45 13.301% * 39.0840% (0.51 0.93 5.18) = 14.712% kept QG2 THR 46 - HN LEU 80 6.91 +/- 0.89 8.072% * 0.9504% (0.57 0.02 0.02) = 0.217% QD2 LEU 73 - HN ALA 34 6.50 +/- 0.68 10.400% * 0.6306% (0.38 0.02 0.02) = 0.186% QG1 VAL 43 - HN ALA 34 8.12 +/- 0.36 2.416% * 1.1960% (0.72 0.02 0.02) = 0.082% QD1 ILE 19 - HN ALA 34 8.47 +/- 0.56 1.966% * 0.3602% (0.22 0.02 0.02) = 0.020% QG1 VAL 43 - HN LEU 80 10.63 +/- 0.50 0.478% * 1.4465% (0.87 0.02 0.02) = 0.020% QD2 LEU 73 - HN LEU 80 10.96 +/- 0.85 0.458% * 0.7627% (0.46 0.02 0.02) = 0.010% QG2 VAL 18 - HN ALA 34 12.07 +/- 0.52 0.226% * 0.9408% (0.57 0.02 0.02) = 0.006% QG2 VAL 18 - HN LEU 80 12.94 +/- 1.17 0.164% * 1.1379% (0.69 0.02 0.02) = 0.005% HG LEU 31 - HN LEU 80 12.59 +/- 0.70 0.177% * 1.0137% (0.61 0.02 0.02) = 0.005% QD1 ILE 19 - HN LEU 80 11.79 +/- 0.71 0.269% * 0.4357% (0.26 0.02 0.02) = 0.003% QG1 VAL 41 - HN LEU 80 15.36 +/- 0.48 0.052% * 1.5635% (0.94 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 34 12.64 +/- 0.39 0.168% * 0.2269% (0.14 0.02 0.02) = 0.001% QG2 THR 46 - HN ALA 34 16.02 +/- 0.32 0.040% * 0.7858% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 16.74 +/- 0.83 0.031% * 0.3907% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - HN ALA 34 19.44 +/- 0.36 0.012% * 0.3231% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 20.48 +/- 0.53 0.009% * 0.2744% (0.17 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.26 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 7.03, residual support = 86.2: QD2 LEU 80 - HN LEU 80 3.30 +/- 0.75 86.454% * 97.3645% (0.85 7.03 86.23) = 99.973% kept QD1 LEU 73 - HN ALA 34 5.63 +/- 0.61 6.440% * 0.2501% (0.77 0.02 0.02) = 0.019% QG1 VAL 83 - HN LEU 80 5.45 +/- 0.45 6.587% * 0.0770% (0.24 0.02 0.02) = 0.006% QD1 LEU 73 - HN LEU 80 9.71 +/- 0.63 0.223% * 0.3025% (0.93 0.02 0.02) = 0.001% QD1 LEU 104 - HN ALA 34 11.77 +/- 0.55 0.076% * 0.1753% (0.54 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.31 +/- 0.51 0.056% * 0.2289% (0.70 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.53 +/- 0.81 0.032% * 0.2501% (0.77 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 11.52 +/- 0.54 0.075% * 0.0636% (0.20 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.65 +/- 0.91 0.033% * 0.1144% (0.35 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.11 +/- 0.68 0.011% * 0.3025% (0.93 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.73 +/- 0.91 0.003% * 0.2849% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.57 +/- 0.86 0.003% * 0.2356% (0.72 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.92 +/- 0.84 0.006% * 0.1384% (0.42 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.41 +/- 0.64 0.003% * 0.2120% (0.65 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.05 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.245, residual support = 0.49: QG1 VAL 75 - HN LEU 80 4.38 +/- 1.31 99.166% * 86.0673% (0.46 0.25 0.49) = 99.945% kept QG1 VAL 75 - HN ALA 34 12.58 +/- 0.55 0.753% * 5.8028% (0.38 0.02 0.02) = 0.051% QD1 LEU 115 - HN LEU 80 18.21 +/- 0.91 0.049% * 4.4503% (0.29 0.02 0.02) = 0.003% QD1 LEU 115 - HN ALA 34 19.80 +/- 0.48 0.033% * 3.6795% (0.24 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 7 structures by 0.63 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 = 0.621, support = 3.56, residual support = 25.7: O HA ALA 34 - HN ALA 34 2.77 +/- 0.01 96.529% * 58.9340% (0.63 3.54 25.53) = 98.305% kept HA LYS+ 81 - HN LEU 80 5.09 +/- 0.31 2.717% * 36.0516% (0.29 4.65 35.45) = 1.692% kept HA ASN 28 - HN ALA 34 7.62 +/- 0.20 0.223% * 0.3931% (0.74 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 6.84 +/- 0.05 0.423% * 0.0925% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 11.80 +/- 2.02 0.028% * 0.2521% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.26 +/- 0.50 0.013% * 0.4755% (0.89 0.02 0.79) = 0.000% HA THR 26 - HN ALA 34 10.08 +/- 0.20 0.042% * 0.0728% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 11.50 +/- 0.68 0.020% * 0.0880% (0.17 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 17.89 +/- 1.25 0.001% * 0.4198% (0.79 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.26 +/- 0.48 0.001% * 0.4025% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 22.34 +/- 0.88 0.000% * 0.4640% (0.87 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 21.39 +/- 1.89 0.001% * 0.3018% (0.57 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.97 +/- 0.69 0.000% * 0.3836% (0.72 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 22.21 +/- 2.43 0.000% * 0.3049% (0.57 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.98 +/- 0.53 0.001% * 0.1283% (0.24 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.36 +/- 0.94 0.000% * 0.3471% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.44 +/- 0.87 0.000% * 0.2253% (0.42 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.51 +/- 0.78 0.000% * 0.1863% (0.35 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.96 +/- 0.42 0.000% * 0.1119% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 32.15 +/- 1.37 0.000% * 0.3650% (0.69 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.593, support = 1.7, residual support = 5.09: HA LEU 31 - HN ALA 34 3.05 +/- 0.17 90.552% * 82.9557% (0.60 1.73 5.18) = 98.100% kept HA THR 77 - HN LEU 80 4.98 +/- 0.96 9.441% * 15.4094% (0.36 0.54 0.02) = 1.900% kept HA LEU 31 - HN LEU 80 15.38 +/- 0.42 0.006% * 1.1627% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.66 +/- 0.47 0.001% * 0.4721% (0.29 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.621, support = 3.72, residual support = 20.6: HB2 ASP- 76 - HN LEU 80 4.21 +/- 0.81 64.696% * 19.1064% (0.57 2.49 2.67) = 47.016% kept QE LYS+ 33 - HN ALA 34 5.01 +/- 0.35 26.791% * 41.8177% (0.60 5.24 44.84) = 42.613% kept HB2 ASP- 78 - HN LEU 80 6.04 +/- 0.36 7.234% * 37.6746% (0.93 3.04 2.30) = 10.366% kept HB2 ASN 28 - HN ALA 34 9.56 +/- 0.35 0.493% * 0.1352% (0.51 0.02 0.02) = 0.003% HB2 ASP- 86 - HN LEU 80 9.85 +/- 0.45 0.424% * 0.0703% (0.26 0.02 0.02) = 0.001% HB2 ASN 69 - HN ALA 34 11.61 +/- 1.13 0.191% * 0.1017% (0.38 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 12.49 +/- 0.52 0.112% * 0.1635% (0.61 0.02 0.79) = 0.001% QE LYS+ 33 - HN LEU 80 17.93 +/- 1.44 0.011% * 0.1932% (0.72 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 17.70 +/- 1.14 0.013% * 0.1017% (0.38 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 16.42 +/- 0.51 0.019% * 0.0581% (0.22 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 19.06 +/- 0.62 0.008% * 0.1267% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.95 +/- 1.16 0.004% * 0.1230% (0.46 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 22.97 +/- 0.55 0.003% * 0.2048% (0.77 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.13 +/- 0.61 0.001% * 0.1230% (0.46 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.05 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.36, residual support = 48.7: HB2 GLU- 79 - HN LEU 80 2.63 +/- 0.75 99.214% * 95.2801% (0.46 5.36 48.65) = 99.998% kept HG3 GLU- 36 - HN ALA 34 6.95 +/- 0.39 0.736% * 0.2060% (0.27 0.02 0.02) = 0.002% HG3 GLU- 25 - HN LEU 80 12.44 +/- 0.97 0.020% * 0.7161% (0.93 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.71 +/- 0.28 0.009% * 0.5921% (0.77 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 15.34 +/- 1.54 0.012% * 0.2492% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 17.51 +/- 2.35 0.004% * 0.6337% (0.82 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.06 +/- 0.66 0.002% * 0.2940% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.10 +/- 1.23 0.002% * 0.3003% (0.39 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.44 +/- 0.72 0.001% * 0.2483% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.15 +/- 0.96 0.001% * 0.2742% (0.36 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.88 +/- 0.60 0.000% * 0.2492% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.27 +/- 1.77 0.000% * 0.5240% (0.68 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 23.68 +/- 0.42 0.000% * 0.2267% (0.29 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 25.80 +/- 0.90 0.000% * 0.2060% (0.27 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.09 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.756, support = 6.76, residual support = 42.8: O HA LYS+ 33 - HN ALA 34 3.62 +/- 0.01 76.048% * 80.3114% (0.78 6.84 44.84) = 95.446% kept HA GLN 32 - HN ALA 34 4.62 +/- 0.15 17.778% * 16.3422% (0.22 5.01 0.52) = 4.540% kept HB2 SER 82 - HN LEU 80 7.11 +/- 0.48 1.454% * 0.2545% (0.85 0.02 0.41) = 0.006% HA GLU- 29 - HN ALA 34 7.60 +/- 0.15 0.893% * 0.2265% (0.75 0.02 0.02) = 0.003% HB2 SER 37 - HN ALA 34 6.44 +/- 0.58 3.009% * 0.0522% (0.17 0.02 0.02) = 0.002% HA VAL 70 - HN ALA 34 8.47 +/- 0.67 0.515% * 0.2036% (0.68 0.02 0.02) = 0.002% HA SER 48 - HN LEU 80 11.03 +/- 1.49 0.138% * 0.1493% (0.50 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 12.31 +/- 0.40 0.050% * 0.2220% (0.74 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 12.05 +/- 0.43 0.057% * 0.0876% (0.29 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.86 +/- 0.62 0.017% * 0.2739% (0.91 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 15.64 +/- 0.82 0.012% * 0.2685% (0.89 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 18.74 +/- 0.82 0.004% * 0.2105% (0.70 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.24 +/- 0.38 0.003% * 0.2838% (0.95 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 16.73 +/- 2.09 0.010% * 0.0438% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.37 +/- 0.52 0.002% * 0.2462% (0.82 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 17.99 +/- 0.44 0.005% * 0.0789% (0.26 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.61 +/- 0.81 0.001% * 0.2036% (0.68 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.16 +/- 1.03 0.001% * 0.2462% (0.82 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 22.37 +/- 0.44 0.001% * 0.0724% (0.24 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.35 +/- 0.57 0.001% * 0.1235% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 24.17 +/- 0.64 0.001% * 0.0632% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 27.41 +/- 1.46 0.000% * 0.0362% (0.12 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1322 (8.28, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.346, support = 0.0197, residual support = 0.0197: HN GLN 30 - HN ALA 34 6.57 +/- 0.18 72.836% * 3.3143% (0.17 1.00 0.02 0.02) = 50.390% kept HN GLU- 29 - HN ALA 34 8.62 +/- 0.15 14.341% * 11.4785% (0.61 1.00 0.02 0.02) = 34.362% kept HN ASP- 86 - HN LEU 80 9.46 +/- 0.34 8.550% * 3.7738% (0.20 1.00 0.02 0.02) = 6.735% kept HN GLU- 29 - HN LEU 80 12.15 +/- 0.61 1.918% * 10.2810% (0.54 1.00 0.02 0.02) = 4.117% kept HN VAL 18 - HN ALA 34 14.81 +/- 0.41 0.563% * 13.7422% (0.72 1.00 0.02 0.02) = 1.614% kept T HN ASP- 86 - HN ALA 34 18.53 +/- 0.52 0.148% * 42.1332% (0.22 10.00 0.02 0.02) = 1.301% kept HN GLN 30 - HN LEU 80 12.75 +/- 0.45 1.407% * 2.9685% (0.16 1.00 0.02 0.02) = 0.872% HN VAL 18 - HN LEU 80 17.24 +/- 0.86 0.237% * 12.3085% (0.65 1.00 0.02 0.02) = 0.608% Distance limit 3.62 A violated in 20 structures by 2.64 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.258, support = 0.02, residual support = 0.02: HN GLN 30 - HN ALA 34 6.57 +/- 0.18 72.836% * 2.6057% (0.11 1.00 0.02 0.02) = 45.628% kept HN GLU- 29 - HN ALA 34 8.62 +/- 0.15 14.341% * 10.1298% (0.41 1.00 0.02 0.02) = 34.926% kept HN ASP- 86 - HN LEU 80 9.46 +/- 0.34 8.550% * 4.0782% (0.17 1.00 0.02 0.02) = 8.383% kept HN GLU- 29 - HN LEU 80 12.15 +/- 0.61 1.918% * 12.2517% (0.50 1.00 0.02 0.02) = 5.651% kept HN VAL 18 - HN ALA 34 14.81 +/- 0.41 0.563% * 15.4172% (0.63 1.00 0.02 0.02) = 2.085% kept T HN ASP- 86 - HN ALA 34 18.53 +/- 0.52 0.148% * 33.7193% (0.14 10.00 0.02 0.02) = 1.200% kept HN GLN 30 - HN LEU 80 12.75 +/- 0.45 1.407% * 3.1515% (0.13 1.00 0.02 0.02) = 1.066% kept HN VAL 18 - HN LEU 80 17.24 +/- 0.86 0.237% * 18.6466% (0.76 1.00 0.02 0.02) = 1.061% kept Distance limit 3.58 A violated in 20 structures by 2.65 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.91, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.69 +/- 0.03 99.991% * 98.3004% (0.54 10.00 3.91 18.26) = 100.000% kept T HN ASN 35 - HN LEU 80 19.52 +/- 0.44 0.001% * 1.1889% (0.65 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 18.17 +/- 2.73 0.002% * 0.1428% (0.78 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.93 +/- 0.34 0.005% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.83 +/- 0.72 0.001% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 26.16 +/- 3.17 0.000% * 0.1727% (0.94 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.39 +/- 0.92 0.000% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.54 +/- 0.64 0.000% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1326 (7.29, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 5.03, residual support = 35.5: HN LYS+ 81 - HN LEU 80 3.69 +/- 0.23 98.460% * 98.6197% (0.94 5.03 35.45) = 99.999% kept HE3 TRP 27 - HN LEU 80 8.72 +/- 1.11 1.035% * 0.0610% (0.15 0.02 5.92) = 0.001% HE3 TRP 27 - HN ALA 34 9.69 +/- 1.45 0.413% * 0.0504% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 13.86 +/- 0.70 0.039% * 0.3546% (0.85 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 14.07 +/- 0.46 0.035% * 0.2932% (0.70 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 16.78 +/- 0.65 0.012% * 0.1344% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 20.05 +/- 0.66 0.004% * 0.3240% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.45 +/- 0.74 0.002% * 0.1626% (0.39 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.01 A, kept. Peaks: selected : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 692 with multiple volume contributions : 280 eliminated by violation filter : 49 Peaks: selected : 1103 without assignment : 66 with assignment : 1037 with unique assignment : 781 with multiple assignment : 256 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 908 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.6 HN ASP- 62 2.8 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 = 0.567, support = 3.26, residual support = 47.3: O T HB2 GLU- 14 - HA GLU- 14 2.79 +/- 0.22 85.569% * 27.7351% (0.39 10.00 2.96 48.99) = 71.203% kept * O T HG2 MET 11 - HA MET 11 3.90 +/- 0.33 13.547% * 70.8328% (1.00 10.00 4.00 43.16) = 28.788% kept T HG2 MET 11 - HA GLU- 14 8.64 +/- 2.23 0.711% * 0.2780% (0.39 10.00 0.02 0.02) = 0.006% T HB2 GLU- 14 - HA MET 11 9.56 +/- 1.72 0.136% * 0.7068% (1.00 10.00 0.02 0.02) = 0.003% HB2 PRO 68 - HA GLU- 14 11.75 +/- 2.81 0.035% * 0.0077% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 18.44 +/- 3.27 0.002% * 0.0197% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 21.97 +/- 1.01 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 24.84 +/- 1.71 0.000% * 0.0487% (0.07 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 31.39 +/- 3.47 0.000% * 0.1241% (0.18 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 29.23 +/- 3.34 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 22.60 +/- 1.72 0.000% * 0.0114% (0.16 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 29.66 +/- 3.38 0.000% * 0.0291% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 29.23 +/- 2.56 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.11 +/- 3.95 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 28.11 +/- 1.64 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 35.38 +/- 3.00 0.000% * 0.0096% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.648, support = 3.42, residual support = 46.4: O T HB3 GLU- 14 - HA GLU- 14 2.79 +/- 0.18 75.767% * 26.7596% (0.37 10.00 2.96 48.99) = 55.929% kept * O T HG3 MET 11 - HA MET 11 3.57 +/- 0.53 22.154% * 72.0852% (1.00 10.00 4.00 43.16) = 44.054% kept T HG3 MET 11 - HA GLU- 14 8.70 +/- 2.33 1.982% * 0.2829% (0.39 10.00 0.02 0.02) = 0.015% T HB3 GLU- 14 - HA MET 11 9.66 +/- 1.67 0.086% * 0.6819% (0.95 10.00 0.02 0.02) = 0.002% HB3 GLN 30 - HA GLU- 14 13.64 +/- 1.50 0.007% * 0.0050% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 11 19.19 +/- 3.46 0.001% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.12 +/- 1.44 0.002% * 0.0087% (0.12 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 21.80 +/- 1.49 0.000% * 0.0194% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.24 +/- 0.98 0.001% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 27.30 +/- 3.48 0.000% * 0.0323% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 23.85 +/- 1.95 0.000% * 0.0222% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 28.83 +/- 2.85 0.000% * 0.0495% (0.69 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 27.83 +/- 1.34 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 34.79 +/- 3.14 0.000% * 0.0200% (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 6 (4.29, 2.08, 30.22 ppm): 36 chemical-shift based assignments, quality = 0.581, support = 3.47, residual support = 45.5: * O T HA MET 11 - HG2 MET 11 3.90 +/- 0.33 12.559% * 80.1697% (1.00 10.00 4.00 43.16) = 49.740% kept O T HA GLU- 14 - HB2 GLU- 14 2.79 +/- 0.22 79.698% * 12.3423% (0.15 10.00 2.96 48.99) = 48.592% kept HA ALA 12 - HG2 MET 11 4.60 +/- 0.62 5.559% * 6.0271% (0.53 1.00 2.86 12.41) = 1.655% kept T HA GLU- 14 - HG2 MET 11 8.64 +/- 2.23 0.656% * 0.3296% (0.41 10.00 0.02 0.02) = 0.011% T HA MET 11 - HB2 GLU- 14 9.56 +/- 1.72 0.125% * 0.3002% (0.37 10.00 0.02 0.02) = 0.002% HA ALA 12 - HB2 GLU- 14 7.41 +/- 1.00 0.316% * 0.0158% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ARG+ 54 6.43 +/- 0.75 0.778% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 7.58 +/- 0.96 0.293% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 16.01 +/- 1.84 0.003% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 18.55 +/- 1.85 0.001% * 0.0300% (0.37 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.80 +/- 1.08 0.004% * 0.0077% (0.10 1.00 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 21.51 +/- 2.50 0.001% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.27 +/- 1.28 0.002% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 25.82 +/- 3.19 0.000% * 0.0800% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.14 +/- 1.67 0.000% * 0.0277% (0.35 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 24.84 +/- 1.71 0.000% * 0.0319% (0.04 10.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 18.37 +/- 1.61 0.001% * 0.0046% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 23.06 +/- 1.93 0.000% * 0.0170% (0.21 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.32 +/- 1.84 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 28.54 +/- 4.28 0.000% * 0.0454% (0.57 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 31.39 +/- 3.47 0.000% * 0.0775% (0.10 10.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 31.83 +/- 4.00 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 30.85 +/- 2.43 0.000% * 0.0740% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 25.10 +/- 3.57 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 20.29 +/- 1.15 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.39 +/- 1.85 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.84 +/- 1.34 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 35.80 +/- 3.73 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.04 +/- 1.89 0.000% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.37 +/- 0.62 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 34.35 +/- 3.57 0.000% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 28.55 +/- 2.29 0.000% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 34.81 +/- 4.26 0.000% * 0.0301% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.23 +/- 1.14 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 28.52 +/- 1.16 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 29.84 +/- 2.27 0.000% * 0.0041% (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 7 (2.29, 2.08, 30.22 ppm): 33 chemical-shift based assignments, quality = 0.888, support = 3.28, residual support = 43.6: * O T QB MET 11 - HG2 MET 11 2.30 +/- 0.16 56.533% * 66.1248% (1.00 10.00 3.31 43.16) = 85.990% kept O T QG GLU- 14 - HB2 GLU- 14 2.43 +/- 0.13 40.748% * 14.0193% (0.21 10.00 3.31 48.99) = 13.141% kept T QG GLU- 15 - HB2 GLU- 14 5.25 +/- 1.18 2.090% * 17.9811% (0.27 10.00 2.18 1.49) = 0.865% T QG GLU- 14 - HG2 MET 11 8.22 +/- 2.32 0.354% * 0.3744% (0.57 10.00 0.02 0.02) = 0.003% T QB MET 11 - HB2 GLU- 14 8.35 +/- 1.93 0.230% * 0.2476% (0.37 10.00 0.02 0.02) = 0.001% T QG GLU- 15 - HG2 MET 11 10.89 +/- 2.00 0.013% * 0.4802% (0.73 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 11.39 +/- 1.96 0.022% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 16.30 +/- 2.54 0.001% * 0.0929% (0.14 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 19.69 +/- 3.29 0.000% * 0.2482% (0.38 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 18.84 +/- 2.91 0.000% * 0.0322% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 16.35 +/- 1.88 0.001% * 0.0150% (0.23 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 14.91 +/- 0.74 0.001% * 0.0099% (0.01 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 12.61 +/- 1.71 0.003% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 13.98 +/- 1.08 0.001% * 0.0039% (0.06 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 21.67 +/- 1.49 0.000% * 0.0464% (0.07 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 13.12 +/- 0.95 0.002% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 23.62 +/- 3.23 0.000% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 21.83 +/- 2.10 0.000% * 0.0362% (0.05 10.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 27.63 +/- 3.60 0.000% * 0.0639% (0.10 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 17.56 +/- 1.36 0.000% * 0.0031% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 26.21 +/- 4.21 0.000% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 20.53 +/- 1.92 0.000% * 0.0062% (0.09 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.57 +/- 0.95 0.000% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 24.40 +/- 1.72 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 18.80 +/- 1.21 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.60 +/- 1.93 0.000% * 0.0038% (0.06 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 26.30 +/- 1.99 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 32.20 +/- 3.43 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 30.69 +/- 2.75 0.000% * 0.0204% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.27 +/- 3.01 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 28.76 +/- 2.34 0.000% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 35.67 +/- 3.92 0.000% * 0.0248% (0.38 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 34.13 +/- 0.93 0.000% * 0.0240% (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 9 (2.08, 2.08, 30.22 ppm): 3 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 10 (1.92, 2.08, 30.22 ppm): 21 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 44.7: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.860% * 72.5786% (1.00 10.00 4.00 43.16) = 73.840% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.861% * 25.7103% (0.35 10.00 3.00 48.99) = 26.158% kept T HG3 MET 11 - HB2 GLU- 14 9.11 +/- 2.63 0.247% * 0.2718% (0.37 10.00 0.02 0.02) = 0.001% T HB3 GLU- 14 - HG2 MET 11 9.16 +/- 2.40 0.027% * 0.6866% (0.95 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 9.03 +/- 1.07 0.003% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 20.40 +/- 1.50 0.000% * 0.1219% (0.17 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 12.76 +/- 2.07 0.001% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 26.54 +/- 3.40 0.000% * 0.3254% (0.45 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 12.17 +/- 1.99 0.001% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 18.97 +/- 3.34 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 17.02 +/- 1.86 0.000% * 0.0084% (0.12 1.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 24.50 +/- 2.67 0.000% * 0.0664% (0.09 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 21.21 +/- 1.91 0.000% * 0.0187% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 23.30 +/- 2.22 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 28.35 +/- 3.00 0.000% * 0.0499% (0.69 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 30.90 +/- 3.58 0.000% * 0.0702% (0.10 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 18.95 +/- 0.84 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 24.07 +/- 1.08 0.000% * 0.0123% (0.02 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 27.26 +/- 1.73 0.000% * 0.0076% (0.10 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 34.30 +/- 3.55 0.000% * 0.0202% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 25.23 +/- 1.05 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.716, support = 3.64, residual support = 44.5: * O T HA MET 11 - HG3 MET 11 3.57 +/- 0.53 20.791% * 80.8248% (1.00 10.00 4.00 43.16) = 66.001% kept O T HA GLU- 14 - HB3 GLU- 14 2.79 +/- 0.18 69.541% * 11.7969% (0.15 10.00 2.96 48.99) = 32.221% kept HA ALA 12 - HG3 MET 11 4.35 +/- 0.72 7.330% * 6.0922% (0.53 1.00 2.87 12.41) = 1.754% kept T HA GLU- 14 - HG3 MET 11 8.70 +/- 2.33 1.755% * 0.3323% (0.41 10.00 0.02 0.02) = 0.023% T HA MET 11 - HB3 GLU- 14 9.66 +/- 1.67 0.079% * 0.2870% (0.36 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB3 GLU- 14 7.47 +/- 1.30 0.498% * 0.0151% (0.19 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 16.05 +/- 1.83 0.003% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 18.52 +/- 2.17 0.001% * 0.0286% (0.35 1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 21.86 +/- 2.80 0.000% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 26.01 +/- 3.10 0.000% * 0.0806% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 24.14 +/- 1.84 0.000% * 0.0265% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 18.22 +/- 2.03 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 28.39 +/- 4.06 0.000% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 25.39 +/- 2.13 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 23.22 +/- 2.00 0.000% * 0.0162% (0.20 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 31.14 +/- 2.65 0.000% * 0.0746% (0.92 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 31.83 +/- 3.81 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 25.34 +/- 3.28 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 29.50 +/- 2.18 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 35.81 +/- 3.72 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 28.17 +/- 2.19 0.000% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 34.37 +/- 3.68 0.000% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 28.45 +/- 2.55 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 34.92 +/- 3.89 0.000% * 0.0303% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.828, support = 3.31, residual support = 44.4: * O T QB MET 11 - HG3 MET 11 2.46 +/- 0.15 41.616% * 81.3901% (1.00 10.00 3.31 43.16) = 78.527% kept O T QG GLU- 14 - HB3 GLU- 14 2.33 +/- 0.13 56.585% * 16.3595% (0.20 10.00 3.31 48.99) = 21.461% kept T QG GLU- 15 - HB3 GLU- 14 5.27 +/- 0.83 1.264% * 0.2098% (0.26 10.00 0.02 1.49) = 0.006% T QG GLU- 14 - HG3 MET 11 8.22 +/- 2.46 0.416% * 0.4608% (0.57 10.00 0.02 0.02) = 0.004% T QB MET 11 - HB3 GLU- 14 8.41 +/- 1.76 0.065% * 0.2890% (0.36 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG3 MET 11 11.14 +/- 1.97 0.010% * 0.5910% (0.73 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 11.32 +/- 2.24 0.041% * 0.0141% (0.17 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 19.87 +/- 3.46 0.000% * 0.3055% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 16.51 +/- 2.56 0.001% * 0.1084% (0.13 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 16.31 +/- 2.18 0.001% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 19.09 +/- 2.96 0.000% * 0.0396% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 23.80 +/- 3.09 0.000% * 0.0494% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 26.11 +/- 3.99 0.000% * 0.0203% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 20.68 +/- 2.03 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 24.27 +/- 2.00 0.000% * 0.0089% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 22.39 +/- 2.01 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 26.35 +/- 2.22 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 32.25 +/- 3.38 0.000% * 0.0335% (0.41 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 30.99 +/- 2.60 0.000% * 0.0251% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 28.72 +/- 2.60 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 29.69 +/- 2.91 0.000% * 0.0126% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 35.80 +/- 3.67 0.000% * 0.0305% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 14 (2.08, 1.92, 30.22 ppm): 16 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 44.7: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.862% * 71.8618% (1.00 10.00 4.00 43.16) = 73.839% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.863% * 25.4564% (0.35 10.00 3.00 48.99) = 26.157% kept T HB2 GLU- 14 - HG3 MET 11 9.11 +/- 2.63 0.247% * 0.7170% (1.00 10.00 0.02 0.02) = 0.004% T HG2 MET 11 - HB3 GLU- 14 9.16 +/- 2.40 0.027% * 0.2551% (0.36 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 12.23 +/- 2.93 0.001% * 0.0071% (0.10 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 28.80 +/- 3.13 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 18.16 +/- 3.77 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 35.70 +/- 4.13 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 21.81 +/- 1.93 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 24.50 +/- 2.67 0.000% * 0.0447% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 30.90 +/- 3.58 0.000% * 0.1259% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 22.06 +/- 2.37 0.000% * 0.0105% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 29.23 +/- 3.56 0.000% * 0.0295% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 28.70 +/- 2.77 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 27.57 +/- 2.35 0.000% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 35.07 +/- 3.28 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 = 0.894, support = 3.41, residual support = 43.7: * O T HA MET 11 - QB MET 11 2.26 +/- 0.09 48.013% * 78.5418% (1.00 10.00 3.39 43.16) = 87.808% kept O T HA GLU- 14 - QG GLU- 14 2.33 +/- 0.46 48.672% * 10.4787% (0.13 10.00 3.63 48.99) = 11.876% kept T HA GLU- 14 - QG GLU- 15 4.98 +/- 0.87 1.728% * 7.7845% (0.10 10.00 2.34 1.49) = 0.313% T HA GLU- 14 - QB MET 11 7.98 +/- 1.90 0.185% * 0.3229% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - QB MET 11 4.26 +/- 0.21 1.150% * 0.0413% (0.53 1.00 0.02 12.41) = 0.001% T HA MET 11 - QG GLU- 14 8.67 +/- 2.06 0.075% * 0.2549% (0.32 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 6.79 +/- 1.01 0.124% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.52 +/- 1.24 0.006% * 0.1894% (0.24 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.85 +/- 2.05 0.001% * 0.2543% (0.32 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 9.30 +/- 1.23 0.017% * 0.0100% (0.13 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 14.60 +/- 1.33 0.001% * 0.1889% (0.24 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 10.05 +/- 2.05 0.012% * 0.0092% (0.12 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 23.23 +/- 3.07 0.000% * 0.7837% (1.00 10.00 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 9.57 +/- 1.15 0.011% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 25.63 +/- 3.87 0.000% * 0.4447% (0.57 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 14.83 +/- 1.95 0.001% * 0.0124% (0.16 1.00 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 19.30 +/- 2.30 0.000% * 0.0382% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 17.90 +/- 1.76 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 19.72 +/- 3.81 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 28.57 +/- 3.73 0.000% * 0.0770% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 22.62 +/- 3.36 0.000% * 0.0121% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 17.98 +/- 3.44 0.000% * 0.0051% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 16.33 +/- 1.85 0.001% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 22.01 +/- 1.97 0.000% * 0.0235% (0.30 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 16.70 +/- 1.96 0.000% * 0.0040% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 15.39 +/- 0.98 0.001% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 27.65 +/- 2.40 0.000% * 0.0725% (0.92 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.87 +/- 1.82 0.000% * 0.0250% (0.32 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 20.92 +/- 1.87 0.000% * 0.0144% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 18.89 +/- 0.47 0.000% * 0.0090% (0.12 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.02 +/- 1.14 0.000% * 0.0186% (0.24 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.69 +/- 0.86 0.000% * 0.0554% (0.07 10.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 32.08 +/- 3.56 0.000% * 0.0770% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 21.11 +/- 1.30 0.000% * 0.0107% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 21.41 +/- 0.52 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 30.76 +/- 3.49 0.000% * 0.0382% (0.49 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 26.67 +/- 1.92 0.000% * 0.0250% (0.32 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.92 +/- 1.52 0.000% * 0.0186% (0.24 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 31.27 +/- 3.88 0.000% * 0.0295% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.55 +/- 1.91 0.000% * 0.0124% (0.16 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 23.32 +/- 1.62 0.000% * 0.0092% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 25.39 +/- 2.28 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 25.16 +/- 1.49 0.000% * 0.0071% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 23.98 +/- 0.95 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 27.67 +/- 0.82 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 28.37 +/- 0.68 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 26.91 +/- 0.83 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.55 +/- 1.16 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.872, support = 3.31, residual support = 44.3: * O T HG2 MET 11 - QB MET 11 2.30 +/- 0.16 56.355% * 73.8446% (1.00 10.00 3.31 43.16) = 81.074% kept O T HB2 GLU- 14 - QG GLU- 14 2.43 +/- 0.13 40.602% * 23.9110% (0.32 10.00 3.31 48.99) = 18.914% kept T HB2 GLU- 14 - QG GLU- 15 5.25 +/- 1.18 2.083% * 0.1776% (0.24 10.00 0.02 1.49) = 0.007% T HB2 GLU- 14 - QB MET 11 8.35 +/- 1.93 0.229% * 0.7368% (1.00 10.00 0.02 0.02) = 0.003% T HG2 MET 11 - QG GLU- 14 8.22 +/- 2.32 0.354% * 0.2396% (0.32 10.00 0.02 0.02) = 0.002% T HG2 MET 11 - QG GLU- 15 10.89 +/- 2.00 0.013% * 0.1780% (0.24 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 15 7.27 +/- 2.73 0.353% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 16.30 +/- 2.54 0.001% * 0.0918% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 11.20 +/- 2.53 0.008% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 19.69 +/- 3.29 0.000% * 0.0920% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 15.96 +/- 3.08 0.001% * 0.0205% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 18.13 +/- 0.98 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 19.49 +/- 1.86 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 27.63 +/- 3.60 0.000% * 0.1293% (0.18 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 21.83 +/- 2.10 0.000% * 0.0420% (0.06 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 25.62 +/- 3.28 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 21.67 +/- 1.49 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 18.60 +/- 1.36 0.000% * 0.0073% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 19.87 +/- 2.05 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 26.14 +/- 3.49 0.000% * 0.0304% (0.41 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 16.58 +/- 1.50 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 30.32 +/- 1.07 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 31.89 +/- 4.07 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 25.70 +/- 2.74 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 24.79 +/- 1.75 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 35.16 +/- 2.31 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 22.20 +/- 1.49 0.000% * 0.0024% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 24.91 +/- 2.17 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 31.24 +/- 3.15 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 34.13 +/- 0.93 0.000% * 0.0161% (0.02 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 27.74 +/- 0.74 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 28.49 +/- 0.82 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 = 0.792, support = 3.3, residual support = 44.7: * O T HG3 MET 11 - QB MET 11 2.46 +/- 0.15 41.616% * 64.2177% (1.00 10.00 3.31 43.16) = 70.204% kept O T HB3 GLU- 14 - QG GLU- 14 2.33 +/- 0.13 56.589% * 19.7139% (0.31 10.00 3.31 48.99) = 29.306% kept T HB3 GLU- 14 - QG GLU- 15 5.27 +/- 0.83 1.264% * 14.6452% (0.23 10.00 2.08 1.49) = 0.486% T HG3 MET 11 - QG GLU- 14 8.22 +/- 2.46 0.415% * 0.2084% (0.32 10.00 0.02 0.02) = 0.002% T HB3 GLU- 14 - QB MET 11 8.41 +/- 1.76 0.065% * 0.6075% (0.95 10.00 0.02 0.02) = 0.001% T HG3 MET 11 - QG GLU- 15 11.14 +/- 1.97 0.010% * 0.1548% (0.24 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 16.51 +/- 2.56 0.001% * 0.0757% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 10.89 +/- 1.83 0.009% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 10.07 +/- 1.80 0.014% * 0.0027% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 17.04 +/- 3.33 0.002% * 0.0112% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 12.06 +/- 1.99 0.006% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 19.87 +/- 3.46 0.000% * 0.0800% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 15.63 +/- 2.05 0.001% * 0.0064% (0.10 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 16.33 +/- 1.71 0.001% * 0.0106% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 23.89 +/- 3.35 0.000% * 0.0288% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.88 +/- 0.32 0.003% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 13.54 +/- 1.00 0.002% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.33 +/- 2.01 0.000% * 0.0143% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 17.96 +/- 1.91 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 24.47 +/- 1.82 0.000% * 0.0579% (0.09 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.01 +/- 0.93 0.000% * 0.0069% (0.11 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 22.97 +/- 1.25 0.000% * 0.0430% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.93 +/- 2.00 0.000% * 0.0198% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 25.45 +/- 2.95 0.000% * 0.0441% (0.69 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 20.40 +/- 0.45 0.000% * 0.0055% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 30.76 +/- 3.29 0.000% * 0.0179% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 29.97 +/- 1.10 0.000% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 31.05 +/- 0.95 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 12.2: * O T QB ALA 12 - HA ALA 12 2.12 +/- 0.01 99.997% * 99.1918% (0.82 10.00 2.00 12.17) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 15.68 +/- 2.84 0.001% * 0.0992% (0.82 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 17.24 +/- 2.32 0.001% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 17.70 +/- 2.13 0.000% * 0.0876% (0.72 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 20.30 +/- 1.56 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 19.33 +/- 1.96 0.000% * 0.0470% (0.39 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 23.29 +/- 1.92 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 26.02 +/- 2.61 0.000% * 0.0292% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 32.68 +/- 2.86 0.000% * 0.0840% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 31.18 +/- 1.50 0.000% * 0.0636% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 34.08 +/- 2.39 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 31.78 +/- 2.50 0.000% * 0.0431% (0.36 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 28.17 +/- 2.08 0.000% * 0.0142% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.31, 1.39, 19.22 ppm): 9 chemical-shift based assignments, quality = 0.82, support = 2.0, residual support = 12.2: * O T HA ALA 12 - QB ALA 12 2.12 +/- 0.01 96.741% * 95.8357% (0.82 10.00 2.00 12.17) = 99.883% kept HA MET 11 - QB ALA 12 3.83 +/- 0.15 2.865% * 3.7654% (0.24 1.00 2.73 12.41) = 0.116% HA GLU- 14 - QB ALA 12 5.83 +/- 0.88 0.393% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 20.40 +/- 1.36 0.000% * 0.0246% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB ALA 12 25.99 +/- 1.41 0.000% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 27.57 +/- 1.61 0.000% * 0.0991% (0.85 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 25.58 +/- 1.63 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 27.72 +/- 1.35 0.000% * 0.0275% (0.24 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 28.84 +/- 1.54 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 29 (1.39, 1.39, 19.22 ppm): 1 diagonal assignment: * QB ALA 12 - QB ALA 12 (0.89) kept Peak 30 (4.41, 4.41, 58.75 ppm): 3 diagonal assignments: * HA SER 13 - HA SER 13 (1.00) kept HA THR 46 - HA THR 46 (0.39) kept HA SER 37 - HA SER 37 (0.30) kept Peak 31 (3.86, 4.41, 58.75 ppm): 24 chemical-shift based assignments, quality = 0.934, support = 1.98, residual support = 9.91: * O T QB SER 13 - HA SER 13 2.44 +/- 0.14 76.929% * 64.1257% (1.00 10.00 1.93 7.56) = 86.690% kept O T HB3 SER 37 - HA SER 37 3.01 +/- 0.10 22.583% * 33.5377% (0.51 10.00 2.31 25.26) = 13.310% kept HB THR 39 - HA SER 37 6.06 +/- 0.22 0.355% * 0.0354% (0.53 1.00 0.02 3.60) = 0.000% T HB3 SER 37 - HA SER 13 14.27 +/- 2.89 0.004% * 0.6276% (0.95 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 14.21 +/- 3.22 0.006% * 0.3545% (0.53 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.13 +/- 0.45 0.031% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 12.69 +/- 2.96 0.033% * 0.0184% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA THR 46 9.09 +/- 1.36 0.042% * 0.0137% (0.21 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.71 +/- 2.39 0.003% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 11.19 +/- 0.26 0.009% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 21.99 +/- 1.60 0.000% * 0.4015% (0.61 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.40 +/- 0.83 0.001% * 0.0348% (0.52 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.16 +/- 0.41 0.001% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 24.25 +/- 0.32 0.000% * 0.3798% (0.57 10.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.29 +/- 0.49 0.000% * 0.0401% (0.60 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 18.99 +/- 0.43 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 26.54 +/- 3.01 0.000% * 0.0576% (0.87 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 24.52 +/- 1.09 0.000% * 0.0308% (0.46 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.23 +/- 1.24 0.000% * 0.0402% (0.61 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 29.43 +/- 2.16 0.000% * 0.0628% (0.95 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 24.39 +/- 0.63 0.000% * 0.0215% (0.32 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 27.76 +/- 0.55 0.000% * 0.0335% (0.51 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 31.13 +/- 2.14 0.000% * 0.0226% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 35.11 +/- 1.17 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 = 0.935, support = 1.99, residual support = 10.0: * O T HA SER 13 - QB SER 13 2.44 +/- 0.14 76.654% * 63.0953% (1.00 10.00 1.93 7.56) = 86.156% kept O T HA SER 37 - HB3 SER 37 3.01 +/- 0.10 22.495% * 34.5448% (0.53 10.00 2.31 25.26) = 13.843% kept HA GLU- 15 - QB SER 13 6.42 +/- 0.91 0.408% * 0.0653% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 SER 37 6.13 +/- 0.27 0.329% * 0.0136% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 8.10 +/- 0.19 0.060% * 0.0577% (0.88 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.27 +/- 2.89 0.004% * 0.6102% (0.93 10.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.21 +/- 3.22 0.006% * 0.3696% (0.57 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.62 +/- 1.54 0.009% * 0.0610% (0.93 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.51 +/- 0.74 0.014% * 0.0370% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 10.18 +/- 0.37 0.016% * 0.0083% (0.13 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 21.99 +/- 1.60 0.000% * 0.4223% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 16.91 +/- 2.26 0.001% * 0.0618% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.50 +/- 1.06 0.001% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 24.25 +/- 0.32 0.000% * 0.3947% (0.60 10.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 18.74 +/- 1.03 0.000% * 0.0651% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 17.05 +/- 3.02 0.001% * 0.0145% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 19.09 +/- 1.67 0.000% * 0.0208% (0.32 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.35 +/- 0.67 0.000% * 0.0609% (0.93 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 20.52 +/- 1.50 0.000% * 0.0223% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 19.43 +/- 2.36 0.000% * 0.0088% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 22.33 +/- 0.91 0.000% * 0.0163% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 25.07 +/- 0.55 0.000% * 0.0152% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.964, support = 3.02, residual support = 48.6: * O T HB2 GLU- 14 - HA GLU- 14 2.79 +/- 0.22 85.564% * 70.8449% (1.00 10.00 2.96 48.99) = 94.155% kept O T HG2 MET 11 - HA MET 11 3.90 +/- 0.33 13.546% * 27.7398% (0.39 10.00 4.00 43.16) = 5.836% kept T HG2 MET 11 - HA GLU- 14 8.64 +/- 2.23 0.711% * 0.7069% (1.00 10.00 0.02 0.02) = 0.008% T HB2 GLU- 14 - HA MET 11 9.56 +/- 1.72 0.136% * 0.2780% (0.39 10.00 0.02 0.02) = 0.001% HB2 PRO 68 - HA GLU- 14 11.75 +/- 2.81 0.035% * 0.0219% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 15.21 +/- 1.57 0.004% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 21.97 +/- 1.01 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 24.84 +/- 1.71 0.000% * 0.1093% (0.15 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 18.44 +/- 3.27 0.002% * 0.0086% (0.12 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 18.48 +/- 3.57 0.002% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 22.60 +/- 1.72 0.000% * 0.0266% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 29.23 +/- 2.56 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 29.23 +/- 3.34 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 31.39 +/- 3.47 0.000% * 0.0429% (0.06 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 29.66 +/- 3.38 0.000% * 0.0104% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.11 +/- 3.95 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.863, support = 3.55, residual support = 46.7: * O T QG GLU- 14 - HA GLU- 14 2.33 +/- 0.46 49.211% * 45.0668% (1.00 10.00 3.63 48.99) = 79.697% kept O T QB MET 11 - HA MET 11 2.26 +/- 0.09 48.737% * 10.0127% (0.22 10.00 3.39 43.16) = 17.536% kept T QG GLU- 15 - HA GLU- 14 4.98 +/- 0.87 1.769% * 43.4925% (0.97 10.00 2.34 1.49) = 2.765% kept T QB MET 11 - HA GLU- 14 7.98 +/- 1.90 0.189% * 0.2551% (0.57 10.00 0.02 0.02) = 0.002% T QG GLU- 14 - HA MET 11 8.67 +/- 2.06 0.076% * 0.1769% (0.39 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 11.52 +/- 1.24 0.007% * 0.1707% (0.38 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 11.65 +/- 1.56 0.009% * 0.0447% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 16.86 +/- 1.60 0.001% * 0.4497% (1.00 10.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 24.17 +/- 2.92 0.000% * 0.1765% (0.39 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 15.53 +/- 1.64 0.001% * 0.0139% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 19.47 +/- 2.55 0.000% * 0.0175% (0.39 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 18.97 +/- 3.97 0.001% * 0.0055% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 22.51 +/- 1.38 0.000% * 0.0310% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 27.04 +/- 1.69 0.000% * 0.0435% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 30.04 +/- 2.92 0.000% * 0.0121% (0.27 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 32.52 +/- 3.18 0.000% * 0.0171% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 29.44 +/- 2.07 0.000% * 0.0100% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 36.37 +/- 3.37 0.000% * 0.0039% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 38 (4.31, 2.08, 30.50 ppm): 30 chemical-shift based assignments, quality = 0.976, support = 2.97, residual support = 48.7: * O T HA GLU- 14 - HB2 GLU- 14 2.79 +/- 0.22 80.582% * 81.8170% (1.00 10.00 2.96 48.99) = 97.283% kept O T HA MET 11 - HG2 MET 11 3.90 +/- 0.33 12.682% * 12.5959% (0.15 10.00 4.00 43.16) = 2.357% kept HA ALA 12 - HG2 MET 11 4.60 +/- 0.62 5.620% * 4.2914% (0.37 1.00 2.86 12.41) = 0.356% T HA GLU- 14 - HG2 MET 11 8.64 +/- 2.23 0.660% * 0.3064% (0.37 10.00 0.02 0.02) = 0.003% T HA MET 11 - HB2 GLU- 14 9.56 +/- 1.72 0.127% * 0.3364% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB2 GLU- 14 7.41 +/- 1.00 0.319% * 0.0802% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 18.55 +/- 1.85 0.001% * 0.0307% (0.38 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 24.84 +/- 1.71 0.000% * 0.1203% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.80 +/- 1.08 0.004% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.27 +/- 1.28 0.002% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 26.00 +/- 1.47 0.000% * 0.0655% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.04 +/- 1.89 0.000% * 0.0811% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.32 +/- 1.84 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.14 +/- 1.67 0.000% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 31.39 +/- 3.47 0.000% * 0.0495% (0.06 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 25.82 +/- 3.19 0.000% * 0.0115% (0.14 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.39 +/- 1.85 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.23 +/- 1.14 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 26.14 +/- 0.63 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 27.85 +/- 1.89 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.84 +/- 1.34 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 32.64 +/- 2.22 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 34.35 +/- 3.57 0.000% * 0.0304% (0.37 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 29.84 +/- 2.27 0.000% * 0.0118% (0.14 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 31.83 +/- 4.00 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.37 +/- 0.62 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 23.64 +/- 0.96 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 30.85 +/- 2.43 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 35.80 +/- 3.73 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 34.58 +/- 3.33 0.000% * 0.0041% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.826, support = 3.27, residual support = 46.0: * O T QG GLU- 14 - HB2 GLU- 14 2.43 +/- 0.13 40.748% * 45.4322% (1.00 10.00 3.31 48.99) = 74.421% kept O T QB MET 11 - HG2 MET 11 2.30 +/- 0.16 56.533% * 9.6322% (0.21 10.00 3.31 43.16) = 21.890% kept T QG GLU- 15 - HB2 GLU- 14 5.25 +/- 1.18 2.090% * 43.8452% (0.97 10.00 2.18 1.49) = 3.684% kept T QG GLU- 14 - HG2 MET 11 8.22 +/- 2.32 0.354% * 0.1701% (0.37 10.00 0.02 0.02) = 0.002% T QB MET 11 - HB2 GLU- 14 8.35 +/- 1.93 0.230% * 0.2572% (0.57 10.00 0.02 0.02) = 0.002% T QG GLU- 15 - HG2 MET 11 10.89 +/- 2.00 0.013% * 0.1642% (0.36 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 11.39 +/- 1.96 0.022% * 0.0450% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 14.91 +/- 0.74 0.001% * 0.0459% (0.10 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 16.35 +/- 1.88 0.001% * 0.0453% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 14.47 +/- 2.36 0.002% * 0.0140% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 13.98 +/- 1.08 0.001% * 0.0067% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 18.84 +/- 2.91 0.000% * 0.0169% (0.37 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 21.83 +/- 2.10 0.000% * 0.0668% (0.15 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 21.67 +/- 1.49 0.000% * 0.0645% (0.14 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 12.20 +/- 1.60 0.003% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.60 +/- 1.93 0.000% * 0.0312% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 19.04 +/- 3.59 0.000% * 0.0053% (0.12 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 17.56 +/- 1.36 0.000% * 0.0066% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.57 +/- 0.95 0.000% * 0.0064% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 23.62 +/- 3.23 0.000% * 0.0170% (0.37 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 26.30 +/- 1.99 0.000% * 0.0438% (0.97 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 27.63 +/- 3.60 0.000% * 0.0378% (0.08 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.27 +/- 3.01 0.000% * 0.0117% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 28.91 +/- 2.33 0.000% * 0.0101% (0.22 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 32.20 +/- 3.43 0.000% * 0.0164% (0.36 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 28.04 +/- 1.32 0.000% * 0.0021% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 35.84 +/- 3.71 0.000% * 0.0038% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.31, 2.27, 36.31 ppm): 30 chemical-shift based assignments, quality = 0.899, support = 3.57, residual support = 47.1: * O T HA GLU- 14 - QG GLU- 14 2.33 +/- 0.46 48.683% * 49.0011% (1.00 10.00 3.63 48.99) = 85.992% kept O T HA MET 11 - QB MET 11 2.26 +/- 0.09 48.028% * 6.5375% (0.13 10.00 3.39 43.16) = 11.318% kept T HA GLU- 14 - QG GLU- 15 4.98 +/- 0.87 1.729% * 43.1135% (0.88 10.00 2.34 1.49) = 2.687% kept T HA GLU- 14 - QB MET 11 7.98 +/- 1.90 0.185% * 0.1590% (0.32 10.00 0.02 0.02) = 0.001% HA ALA 12 - QB MET 11 4.26 +/- 0.21 1.150% * 0.0156% (0.32 1.00 0.02 12.41) = 0.001% T HA MET 11 - QG GLU- 14 8.67 +/- 2.06 0.075% * 0.2014% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - QG GLU- 14 6.79 +/- 1.01 0.124% * 0.0480% (0.98 1.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.52 +/- 1.24 0.006% * 0.1772% (0.36 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 9.30 +/- 1.23 0.017% * 0.0423% (0.86 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.85 +/- 2.05 0.001% * 0.1839% (0.38 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 14.60 +/- 1.33 0.001% * 0.1618% (0.33 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 23.23 +/- 3.07 0.000% * 0.0597% (0.12 10.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 19.25 +/- 1.72 0.000% * 0.0345% (0.70 1.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 23.60 +/- 1.79 0.000% * 0.0392% (0.80 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 17.90 +/- 1.76 0.000% * 0.0096% (0.20 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 23.32 +/- 1.62 0.000% * 0.0427% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.55 +/- 1.91 0.000% * 0.0486% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 22.01 +/- 1.97 0.000% * 0.0109% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.87 +/- 1.82 0.000% * 0.0151% (0.31 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.02 +/- 1.14 0.000% * 0.0133% (0.27 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.92 +/- 1.52 0.000% * 0.0133% (0.27 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 26.67 +/- 1.92 0.000% * 0.0151% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 22.72 +/- 1.69 0.000% * 0.0058% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 30.76 +/- 3.49 0.000% * 0.0158% (0.32 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 25.32 +/- 1.96 0.000% * 0.0066% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 29.25 +/- 2.19 0.000% * 0.0127% (0.26 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 28.57 +/- 3.73 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 27.65 +/- 2.40 0.000% * 0.0035% (0.07 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 32.08 +/- 3.56 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 30.98 +/- 3.22 0.000% * 0.0022% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.872, support = 3.29, residual support = 47.2: * O T HB3 GLU- 14 - QG GLU- 14 2.33 +/- 0.13 56.605% * 45.1588% (1.00 10.00 3.31 48.99) = 80.290% kept O T HG3 MET 11 - QB MET 11 2.46 +/- 0.15 41.628% * 13.8631% (0.31 10.00 3.31 43.16) = 18.126% kept T HB3 GLU- 14 - QG GLU- 15 5.27 +/- 0.83 1.264% * 39.7329% (0.88 10.00 2.08 1.49) = 1.578% kept T HG3 MET 11 - QG GLU- 14 8.22 +/- 2.46 0.416% * 0.4272% (0.95 10.00 0.02 0.02) = 0.006% T HB3 GLU- 14 - QB MET 11 8.41 +/- 1.76 0.065% * 0.1466% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.14 +/- 1.97 0.010% * 0.3759% (0.83 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 10.89 +/- 1.83 0.009% * 0.0193% (0.43 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 15.63 +/- 2.05 0.001% * 0.0220% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 16.33 +/- 1.71 0.001% * 0.0345% (0.76 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.33 +/- 2.01 0.000% * 0.0392% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 17.96 +/- 1.91 0.000% * 0.0126% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.01 +/- 0.93 0.000% * 0.0110% (0.24 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 22.97 +/- 1.25 0.000% * 0.0613% (0.14 10.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 24.47 +/- 1.82 0.000% * 0.0697% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.93 +/- 2.00 0.000% * 0.0071% (0.16 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 25.45 +/- 2.95 0.000% * 0.0127% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 23.89 +/- 3.35 0.000% * 0.0041% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 30.76 +/- 3.29 0.000% * 0.0023% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 1.96, residual support = 9.0: * O T QG GLU- 15 - HA GLU- 15 2.41 +/- 0.54 93.643% * 48.6535% (1.00 10.00 1.91 9.50) = 93.850% kept T QG GLU- 14 - HA GLU- 15 4.68 +/- 0.94 6.063% * 49.2417% (0.97 10.00 2.80 1.49) = 6.150% kept HB3 PHE 72 - HA GLU- 15 7.74 +/- 1.24 0.193% * 0.0471% (0.92 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 15 11.16 +/- 1.66 0.023% * 0.3705% (0.73 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 11.81 +/- 1.92 0.010% * 0.4126% (0.81 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 16.43 +/- 1.94 0.003% * 0.3982% (0.78 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA LEU 40 10.77 +/- 0.45 0.023% * 0.0381% (0.75 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 13.39 +/- 2.07 0.005% * 0.0946% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 13.49 +/- 0.64 0.006% * 0.0500% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.63 +/- 0.61 0.006% * 0.0404% (0.79 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 17.36 +/- 2.23 0.002% * 0.0913% (0.18 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 21.60 +/- 2.15 0.000% * 0.2996% (0.59 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 14.28 +/- 1.36 0.004% * 0.0101% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 16.99 +/- 1.16 0.002% * 0.0217% (0.43 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 21.28 +/- 2.87 0.000% * 0.0687% (0.13 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 14.91 +/- 0.53 0.003% * 0.0087% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 18.92 +/- 1.03 0.001% * 0.0268% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 16.10 +/- 0.38 0.002% * 0.0082% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.83 +/- 0.25 0.008% * 0.0019% (0.04 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 21.14 +/- 0.59 0.000% * 0.0358% (0.70 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.62 +/- 0.41 0.001% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 24.42 +/- 1.16 0.000% * 0.0443% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 22.84 +/- 0.72 0.000% * 0.0082% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 23.87 +/- 1.32 0.000% * 0.0050% (0.10 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 24.04 +/- 1.02 0.000% * 0.0056% (0.11 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 26.33 +/- 1.18 0.000% * 0.0069% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 28.27 +/- 1.27 0.000% * 0.0013% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.01, 4.41, 56.54 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 3.11, residual support = 9.5: * O T QB GLU- 15 - HA GLU- 15 2.45 +/- 0.15 98.231% * 95.2027% (1.00 10.00 3.11 9.50) = 99.994% kept T HB2 GLN 17 - HA GLU- 15 6.21 +/- 0.35 0.407% * 0.9520% (1.00 10.00 0.02 0.70) = 0.004% T HB3 PRO 68 - HA GLU- 15 8.61 +/- 2.27 0.146% * 0.7623% (0.80 10.00 0.02 0.02) = 0.001% HB ILE 19 - HA GLU- 15 6.46 +/- 0.68 0.383% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HA LEU 40 12.52 +/- 1.49 0.007% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 12.74 +/- 0.99 0.006% * 0.6165% (0.65 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 7.45 +/- 0.63 0.145% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ASN 35 6.48 +/- 1.08 0.505% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 10.29 +/- 1.37 0.027% * 0.0463% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 9.93 +/- 1.30 0.032% * 0.0391% (0.41 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 16.76 +/- 0.64 0.001% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 9.67 +/- 1.12 0.037% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 12.79 +/- 1.54 0.009% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.74 +/- 0.48 0.005% * 0.0436% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 10.94 +/- 0.36 0.013% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 13.51 +/- 0.44 0.004% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 14.17 +/- 1.74 0.004% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 10.20 +/- 0.29 0.020% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 18.56 +/- 1.24 0.001% * 0.0901% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 12.08 +/- 0.30 0.007% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 17.41 +/- 0.88 0.001% * 0.0498% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 14.47 +/- 0.39 0.002% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.32 +/- 0.51 0.000% * 0.0728% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 17.24 +/- 0.55 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 22.47 +/- 0.60 0.000% * 0.0763% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 17.34 +/- 0.84 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 22.18 +/- 0.79 0.000% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 17.36 +/- 0.79 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 20.41 +/- 1.74 0.000% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 17.90 +/- 1.40 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 19.69 +/- 0.81 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 26.38 +/- 0.69 0.000% * 0.0944% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 20.15 +/- 0.64 0.000% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 23.05 +/- 0.94 0.000% * 0.0114% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 28.66 +/- 0.70 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 24.40 +/- 1.00 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 = 0.99, support = 1.95, residual support = 9.05: * O T HA GLU- 15 - QG GLU- 15 2.41 +/- 0.54 88.833% * 48.0384% (1.00 10.00 1.91 9.50) = 94.483% kept T HA GLU- 15 - QG GLU- 14 4.68 +/- 0.94 5.262% * 44.3258% (0.88 10.00 2.80 1.49) = 5.165% kept HA SER 13 - QG GLU- 14 5.08 +/- 0.53 2.710% * 5.8289% (0.88 1.00 2.63 6.68) = 0.350% HA SER 13 - QG GLU- 15 6.61 +/- 0.99 1.811% * 0.0504% (1.00 1.00 0.02 0.02) = 0.002% HA SER 13 - QB MET 11 6.06 +/- 0.67 0.855% * 0.0121% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG GLU- 15 6.67 +/- 0.55 0.281% * 0.0285% (0.57 1.00 0.02 0.70) = 0.000% HA GLN 17 - QG GLU- 14 8.04 +/- 1.19 0.174% * 0.0251% (0.50 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 15 11.81 +/- 1.92 0.008% * 0.4766% (0.95 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 11.16 +/- 1.66 0.020% * 0.1215% (0.24 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 16.43 +/- 1.94 0.002% * 0.4193% (0.83 10.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 13.39 +/- 2.07 0.004% * 0.1122% (0.22 10.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 11.27 +/- 2.04 0.014% * 0.0285% (0.57 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 17.36 +/- 2.23 0.002% * 0.0987% (0.20 10.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 15.24 +/- 2.28 0.004% * 0.0251% (0.50 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 15.12 +/- 0.92 0.002% * 0.0503% (1.00 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 16.17 +/- 1.85 0.002% * 0.0442% (0.88 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 14.56 +/- 2.35 0.005% * 0.0069% (0.14 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 21.60 +/- 2.15 0.000% * 0.1149% (0.23 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 15.61 +/- 1.22 0.002% * 0.0172% (0.34 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 19.47 +/- 2.07 0.001% * 0.0287% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 14.43 +/- 1.84 0.003% * 0.0068% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 18.56 +/- 1.25 0.001% * 0.0326% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 19.32 +/- 1.91 0.001% * 0.0151% (0.30 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 21.28 +/- 2.87 0.000% * 0.0270% (0.05 10.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 18.27 +/- 1.05 0.001% * 0.0126% (0.25 1.00 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 18.11 +/- 3.07 0.001% * 0.0069% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 19.80 +/- 1.87 0.001% * 0.0111% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 19.00 +/- 1.96 0.001% * 0.0060% (0.12 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 22.25 +/- 3.22 0.000% * 0.0121% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 25.60 +/- 3.61 0.000% * 0.0079% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 24.64 +/- 2.11 0.000% * 0.0041% (0.08 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 26.10 +/- 3.29 0.000% * 0.0030% (0.06 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 24.03 +/- 2.28 0.000% * 0.0016% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 83.9: * O T HB2 GLN 17 - HA GLN 17 2.55 +/- 0.09 99.242% * 97.7872% (1.00 10.00 4.00 83.89) = 99.995% kept T QB GLU- 15 - HA GLN 17 6.71 +/- 0.17 0.308% * 0.9779% (1.00 10.00 0.02 0.70) = 0.003% T HB3 PRO 68 - HA GLN 17 8.38 +/- 2.39 0.204% * 0.7830% (0.80 10.00 0.02 0.02) = 0.002% HB ILE 19 - HA GLN 17 7.43 +/- 0.31 0.174% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.49 +/- 1.37 0.052% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 13.05 +/- 0.93 0.006% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 12.30 +/- 0.60 0.009% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 18.28 +/- 0.80 0.001% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 15.08 +/- 0.71 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 20.97 +/- 0.78 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 21.57 +/- 0.68 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 22.22 +/- 1.27 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 83.9: * O T QG GLN 17 - HA GLN 17 2.82 +/- 0.52 99.807% * 98.5118% (0.76 10.00 4.31 83.89) = 99.998% kept T HB VAL 70 - HA GLN 17 9.08 +/- 1.01 0.178% * 1.0767% (0.84 10.00 0.02 0.02) = 0.002% HB2 MET 96 - HA GLN 17 15.46 +/- 0.61 0.006% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 17.07 +/- 0.92 0.003% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 17.64 +/- 0.78 0.003% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 20.32 +/- 1.49 0.001% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 20.49 +/- 0.61 0.001% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 50.5: * O T HA GLN 17 - HB2 GLN 17 2.55 +/- 0.09 43.403% * 57.9333% (0.24 10.00 4.00 83.89) = 55.098% kept O T HA GLU- 15 - QB GLU- 15 2.45 +/- 0.15 55.651% * 36.8149% (0.15 10.00 3.11 9.50) = 44.894% kept T HA GLN 17 - HB3 PRO 68 8.38 +/- 2.39 0.093% * 1.4535% (0.61 10.00 0.02 0.02) = 0.003% T HA GLN 17 - QB GLU- 15 6.71 +/- 0.17 0.130% * 0.6503% (0.27 10.00 0.02 0.70) = 0.002% T HA GLU- 15 - HB2 GLN 17 6.21 +/- 0.35 0.222% * 0.3280% (0.14 10.00 0.02 0.70) = 0.002% T HA GLU- 15 - HB3 PRO 68 8.61 +/- 2.27 0.073% * 0.8229% (0.34 10.00 0.02 0.02) = 0.001% HA SER 13 - QB GLU- 15 6.07 +/- 0.91 0.374% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 12.74 +/- 0.99 0.003% * 0.5455% (0.23 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 12.52 +/- 1.49 0.004% * 0.2441% (0.10 10.00 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 11.70 +/- 1.95 0.008% * 0.0650% (0.27 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 10.84 +/- 1.54 0.013% * 0.0328% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 10.52 +/- 0.94 0.011% * 0.0305% (0.13 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 13.52 +/- 2.68 0.004% * 0.0823% (0.34 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 14.93 +/- 0.91 0.001% * 0.1454% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 13.97 +/- 0.64 0.002% * 0.0882% (0.37 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 16.76 +/- 0.64 0.001% * 0.2174% (0.09 10.00 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 13.13 +/- 1.10 0.003% * 0.0394% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 14.73 +/- 0.47 0.001% * 0.0765% (0.32 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 13.94 +/- 0.53 0.002% * 0.0351% (0.15 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 15.60 +/- 1.15 0.001% * 0.0574% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 15.23 +/- 0.68 0.001% * 0.0342% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.33 +/- 0.57 0.000% * 0.0645% (0.27 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 22.36 +/- 0.64 0.000% * 0.1441% (0.60 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 19.46 +/- 1.10 0.000% * 0.0579% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 83.9: * O T QG GLN 17 - HB2 GLN 17 2.39 +/- 0.09 98.513% * 84.9728% (0.18 10.00 4.31 83.89) = 99.978% kept T QG GLN 17 - QB GLU- 15 5.38 +/- 0.70 1.087% * 0.9538% (0.21 10.00 0.02 0.70) = 0.012% T HB VAL 70 - HB3 PRO 68 7.13 +/- 0.47 0.166% * 2.3301% (0.51 10.00 0.02 1.07) = 0.005% T QG GLN 17 - HB3 PRO 68 8.49 +/- 2.48 0.156% * 2.1320% (0.46 10.00 0.02 0.02) = 0.004% T HB VAL 70 - QB GLU- 15 8.88 +/- 1.34 0.058% * 1.0424% (0.23 10.00 0.02 0.02) = 0.001% T HB VAL 70 - HB2 GLN 17 11.25 +/- 0.92 0.010% * 0.9287% (0.20 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 16.87 +/- 1.10 0.001% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 16.17 +/- 2.14 0.001% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 17.44 +/- 1.08 0.001% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 19.46 +/- 0.65 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 17.81 +/- 0.79 0.001% * 0.2765% (0.60 1.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 24.96 +/- 1.35 0.000% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 16.20 +/- 1.08 0.001% * 0.1237% (0.27 1.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 22.01 +/- 1.39 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.37 +/- 0.59 0.001% * 0.1102% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 17.34 +/- 1.42 0.001% * 0.0952% (0.21 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 15.85 +/- 1.02 0.001% * 0.0629% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 18.94 +/- 0.80 0.000% * 0.0707% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 18.90 +/- 1.07 0.000% * 0.0426% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 24.13 +/- 1.36 0.000% * 0.1579% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 19.43 +/- 0.84 0.000% * 0.0379% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 0.759, support = 4.29, residual support = 83.4: * O T HA GLN 17 - QG GLN 17 2.82 +/- 0.52 75.824% * 97.2793% (0.76 10.00 4.31 83.89) = 99.378% kept HA GLU- 15 - QG GLN 17 4.42 +/- 1.03 22.688% * 2.0337% (0.43 1.00 0.74 0.70) = 0.622% HA SER 13 - QG GLN 17 8.37 +/- 1.75 0.510% * 0.0551% (0.43 1.00 0.02 0.02) = 0.000% T HA GLN 17 - HB VAL 70 9.08 +/- 1.01 0.101% * 0.1993% (0.16 10.00 0.02 0.02) = 0.000% HA VAL 42 - HB VAL 70 7.31 +/- 0.47 0.300% * 0.0121% (0.09 1.00 0.02 1.38) = 0.000% HA LEU 40 - HB VAL 70 6.89 +/- 0.55 0.437% * 0.0075% (0.06 1.00 0.02 32.72) = 0.000% HA PRO 58 - QG GLN 17 10.48 +/- 1.14 0.031% * 0.0512% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 9.91 +/- 1.22 0.065% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 13.04 +/- 0.74 0.011% * 0.0590% (0.46 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 15.41 +/- 1.08 0.004% * 0.0964% (0.76 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 16.60 +/- 1.33 0.003% * 0.0973% (0.76 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 12.94 +/- 0.70 0.010% * 0.0199% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.90 +/- 0.87 0.005% * 0.0365% (0.29 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 13.92 +/- 0.34 0.006% * 0.0105% (0.08 1.00 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 15.85 +/- 1.72 0.004% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 18.02 +/- 0.70 0.001% * 0.0197% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 83.9: * O T HB2 GLN 17 - QG GLN 17 2.39 +/- 0.09 97.664% * 95.9708% (0.76 10.00 4.31 83.89) = 99.987% kept T QB GLU- 15 - QG GLN 17 5.38 +/- 0.70 1.074% * 0.9597% (0.76 10.00 0.02 0.70) = 0.011% T HB3 PRO 68 - QG GLN 17 8.49 +/- 2.48 0.155% * 0.7685% (0.61 10.00 0.02 0.02) = 0.001% T HB3 PRO 68 - HB VAL 70 7.13 +/- 0.47 0.165% * 0.1574% (0.13 10.00 0.02 1.07) = 0.000% HB ILE 19 - QG GLN 17 6.66 +/- 1.35 0.471% * 0.0543% (0.43 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB VAL 70 8.88 +/- 1.34 0.057% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 7.05 +/- 1.07 0.296% * 0.0096% (0.08 1.00 0.02 1.07) = 0.000% T HB2 GLN 17 - HB VAL 70 11.25 +/- 0.92 0.010% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 9.75 +/- 1.59 0.036% * 0.0467% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 11.25 +/- 1.49 0.014% * 0.0395% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 18.19 +/- 1.48 0.001% * 0.9078% (0.72 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 11.06 +/- 1.35 0.014% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.03 +/- 0.54 0.019% * 0.0111% (0.09 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 14.11 +/- 0.61 0.002% * 0.0438% (0.03 10.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 21.04 +/- 1.44 0.000% * 0.2137% (0.17 10.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 21.77 +/- 0.93 0.000% * 0.1860% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.41 +/- 0.68 0.009% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 18.33 +/- 0.86 0.001% * 0.0621% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 13.59 +/- 0.85 0.003% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 15.80 +/- 1.02 0.001% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 21.41 +/- 0.80 0.000% * 0.0951% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 15.66 +/- 1.07 0.001% * 0.0127% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 12.80 +/- 0.85 0.005% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 19.96 +/- 0.74 0.000% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 68 (2.21, 2.21, 33.80 ppm): 2 diagonal assignments: * QG GLN 17 - QG GLN 17 (0.58) kept HB VAL 70 - HB VAL 70 (0.13) kept Peak 69 (4.00, 4.00, 62.64 ppm): 1 diagonal assignment: * HA VAL 18 - HA VAL 18 (1.00) kept Peak 70 (1.96, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 78.1: * O T HB VAL 18 - HA VAL 18 2.77 +/- 0.29 99.750% * 99.6862% (1.00 10.00 3.59 78.06) = 100.000% kept HB2 LEU 67 - HA VAL 18 8.36 +/- 1.00 0.219% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA VAL 18 12.11 +/- 0.79 0.018% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 14.16 +/- 0.37 0.007% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 15.39 +/- 0.58 0.004% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 17.18 +/- 1.05 0.002% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 71 (0.86, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.1: * O T QG1 VAL 18 - HA VAL 18 2.71 +/- 0.20 98.756% * 98.7319% (1.00 10.00 4.15 78.06) = 99.998% kept T QG1 VAL 70 - HA VAL 18 8.95 +/- 0.44 0.083% * 0.9678% (0.98 10.00 0.02 0.02) = 0.001% QD1 LEU 71 - HA VAL 18 6.52 +/- 1.25 0.923% * 0.0825% (0.84 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA VAL 18 7.88 +/- 0.89 0.223% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 12.70 +/- 0.83 0.011% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 17.36 +/- 0.70 0.002% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 16.08 +/- 0.39 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.02 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.1: * O T QG2 VAL 18 - HA VAL 18 2.32 +/- 0.48 99.220% * 98.4101% (1.00 10.00 4.15 78.06) = 99.999% kept QD1 ILE 19 - HA VAL 18 5.97 +/- 0.43 0.669% * 0.0715% (0.73 1.00 0.02 22.78) = 0.000% T QG1 VAL 41 - HA VAL 18 11.08 +/- 0.60 0.021% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA VAL 18 9.22 +/- 0.21 0.046% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 18 9.45 +/- 0.61 0.032% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 15.63 +/- 0.48 0.002% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 12.02 +/- 0.62 0.009% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.05 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 78.1: * O T HA VAL 18 - HB VAL 18 2.77 +/- 0.29 99.967% * 99.3791% (1.00 10.00 3.59 78.06) = 100.000% kept HA VAL 70 - HB VAL 18 11.91 +/- 1.26 0.016% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 15.65 +/- 0.99 0.004% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 15.76 +/- 0.72 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 17.23 +/- 0.83 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 17.54 +/- 0.67 0.002% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 16.67 +/- 1.66 0.003% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 18.41 +/- 0.86 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 21.12 +/- 1.09 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 22.11 +/- 0.92 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 74 (1.96, 1.96, 32.56 ppm): 1 diagonal assignment: * HB VAL 18 - HB VAL 18 (1.00) kept Peak 75 (0.86, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.1: * O T QG1 VAL 18 - HB VAL 18 2.13 +/- 0.02 99.887% * 99.5994% (1.00 10.00 3.44 78.06) = 100.000% kept HB3 LEU 63 - HB VAL 18 8.11 +/- 1.33 0.063% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 18 8.60 +/- 1.27 0.036% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 10.25 +/- 1.00 0.010% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 12.71 +/- 0.92 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 18.39 +/- 1.61 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 15.56 +/- 0.75 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.75, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.27, residual support = 78.1: * O T QG2 VAL 18 - HB VAL 18 2.11 +/- 0.02 99.904% * 98.4101% (1.00 10.00 3.27 78.06) = 100.000% kept QD1 ILE 19 - HB VAL 18 7.40 +/- 0.33 0.057% * 0.0715% (0.73 1.00 0.02 22.78) = 0.000% QG2 THR 46 - HB VAL 18 8.51 +/- 0.60 0.025% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - HB VAL 18 12.82 +/- 1.31 0.003% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 10.33 +/- 0.98 0.009% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 16.73 +/- 1.30 0.000% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 13.94 +/- 0.90 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 77 (4.00, 0.86, 22.91 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.1: * O T HA VAL 18 - QG1 VAL 18 2.71 +/- 0.20 99.907% * 97.2871% (1.00 10.00 4.15 78.06) = 100.000% kept T HA VAL 70 - QG1 VAL 18 10.40 +/- 0.90 0.034% * 0.6683% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 11.69 +/- 0.86 0.020% * 0.7064% (0.73 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 15.78 +/- 0.92 0.003% * 0.9643% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 13.43 +/- 0.56 0.007% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 13.89 +/- 0.70 0.006% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 13.99 +/- 0.65 0.006% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 13.12 +/- 1.44 0.011% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 14.49 +/- 0.66 0.004% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 16.90 +/- 0.64 0.002% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 78 (1.96, 0.86, 22.91 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.1: * O T HB VAL 18 - QG1 VAL 18 2.13 +/- 0.02 99.965% * 99.6862% (1.00 10.00 3.44 78.06) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 9.06 +/- 0.81 0.019% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 10.81 +/- 0.49 0.006% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 12.19 +/- 0.93 0.003% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 12.12 +/- 0.64 0.003% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 11.98 +/- 1.06 0.004% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 79 (0.86, 0.86, 22.91 ppm): 1 diagonal assignment: * QG1 VAL 18 - QG1 VAL 18 (1.00) kept Peak 80 (0.75, 0.86, 22.91 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 78.1: * O T QG2 VAL 18 - QG1 VAL 18 2.05 +/- 0.05 99.411% * 98.4101% (1.00 10.00 4.00 78.06) = 99.999% kept QG2 THR 46 - QG1 VAL 18 5.78 +/- 0.52 0.235% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG1 VAL 18 5.43 +/- 0.19 0.297% * 0.0715% (0.73 1.00 0.02 22.78) = 0.000% T QG1 VAL 41 - QG1 VAL 18 10.29 +/- 0.99 0.008% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 18 7.74 +/- 0.67 0.041% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 13.93 +/- 0.94 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 10.42 +/- 0.66 0.006% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 81 (4.00, 0.75, 22.78 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.1: * O T HA VAL 18 - QG2 VAL 18 2.32 +/- 0.48 98.760% * 97.9277% (1.00 10.00 4.15 78.06) = 99.999% kept HA VAL 70 - QG1 VAL 41 6.11 +/- 0.24 0.544% * 0.0514% (0.52 1.00 0.02 2.71) = 0.000% T HA VAL 18 - QG1 VAL 41 11.08 +/- 0.60 0.021% * 0.7484% (0.76 10.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 41 6.43 +/- 0.38 0.357% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 41 7.47 +/- 0.19 0.163% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 41 9.72 +/- 0.29 0.033% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.32 +/- 0.44 0.035% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 12.14 +/- 0.53 0.009% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 12.90 +/- 0.87 0.007% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 9.61 +/- 0.45 0.039% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 15.63 +/- 0.48 0.002% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.30 +/- 0.51 0.003% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 14.64 +/- 0.58 0.003% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 15.41 +/- 0.72 0.003% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 13.30 +/- 1.36 0.005% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 17.29 +/- 1.18 0.001% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 15.12 +/- 0.59 0.002% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 16.20 +/- 0.48 0.002% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 17.84 +/- 0.46 0.001% * 0.0514% (0.52 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 17.69 +/- 0.86 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 15.06 +/- 0.39 0.002% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 15.18 +/- 0.38 0.002% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 14.15 +/- 0.65 0.003% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 20.84 +/- 0.45 0.000% * 0.0543% (0.55 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 17.67 +/- 0.53 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 21.22 +/- 1.07 0.000% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 17.75 +/- 0.42 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 20.43 +/- 0.58 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 24.01 +/- 0.36 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 21.97 +/- 0.82 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.27, residual support = 78.1: * O T HB VAL 18 - QG2 VAL 18 2.11 +/- 0.02 99.368% * 98.5012% (1.00 10.00 3.27 78.06) = 100.000% kept HB2 LEU 40 - QG1 VAL 41 5.20 +/- 0.14 0.452% * 0.0257% (0.26 1.00 0.02 20.34) = 0.000% HB2 LEU 67 - QG2 VAL 18 7.37 +/- 0.87 0.069% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 12.82 +/- 1.31 0.003% * 0.7528% (0.76 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 10.22 +/- 0.91 0.009% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 9.48 +/- 0.28 0.012% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 7.24 +/- 0.45 0.067% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 10.78 +/- 0.46 0.006% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 12.04 +/- 0.82 0.003% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 10.92 +/- 0.87 0.006% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 16.73 +/- 1.30 0.000% * 0.1514% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 11.95 +/- 1.88 0.004% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 16.69 +/- 0.57 0.000% * 0.0396% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.84 +/- 0.43 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 19.61 +/- 0.27 0.000% * 0.0366% (0.37 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 22.11 +/- 0.63 0.000% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 19.67 +/- 0.40 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 23.08 +/- 0.54 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 = 0.984, support = 4.03, residual support = 80.5: * O T QG1 VAL 18 - QG2 VAL 18 2.05 +/- 0.05 79.351% * 90.9635% (1.00 10.00 4.00 78.06) = 98.229% kept O T HB3 LEU 104 - QD2 LEU 104 2.62 +/- 0.13 19.108% * 6.8036% (0.07 10.00 5.46 218.28) = 1.769% kept QD1 LEU 71 - QG1 VAL 41 4.72 +/- 0.78 1.047% * 0.0581% (0.64 1.00 0.02 3.91) = 0.001% HB3 LEU 63 - QG2 VAL 18 5.72 +/- 0.56 0.203% * 0.0625% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.34 +/- 0.26 0.094% * 0.0681% (0.75 1.00 0.02 2.71) = 0.000% QD1 LEU 71 - QG2 VAL 18 6.95 +/- 1.24 0.081% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.79 +/- 0.30 0.013% * 0.3384% (0.37 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 10.29 +/- 0.99 0.006% * 0.6952% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 7.94 +/- 0.48 0.026% * 0.0892% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.86 +/- 0.73 0.008% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.44 +/- 0.56 0.039% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.28 +/- 0.55 0.001% * 0.4428% (0.49 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.75 +/- 0.57 0.004% * 0.0478% (0.52 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.93 +/- 0.94 0.001% * 0.1398% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 12.70 +/- 0.95 0.002% * 0.0581% (0.64 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.57 +/- 0.39 0.004% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 10.81 +/- 0.66 0.004% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 12.10 +/- 0.43 0.002% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.56 +/- 0.43 0.003% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 13.55 +/- 0.22 0.001% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.20 +/- 0.15 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.75, 0.75, 22.78 ppm): 3 diagonal assignments: * QG2 VAL 18 - QG2 VAL 18 (1.00) kept QG1 VAL 41 - QG1 VAL 41 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.09) kept Peak 85 (4.18, 4.18, 60.49 ppm): 1 diagonal assignment: * HA ILE 19 - HA ILE 19 (1.00) kept Peak 86 (2.00, 4.18, 60.49 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 168.5: * O T HB ILE 19 - HA ILE 19 2.86 +/- 0.05 97.963% * 98.7896% (1.00 10.00 5.75 168.52) = 99.999% kept HB2 GLN 17 - HA ILE 19 5.59 +/- 0.25 1.819% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HA ILE 19 8.15 +/- 0.38 0.189% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 14.46 +/- 0.74 0.006% * 0.7550% (0.76 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 14.77 +/- 0.75 0.006% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 13.41 +/- 1.90 0.013% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 17.27 +/- 0.44 0.002% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 20.33 +/- 1.00 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 19.09 +/- 0.61 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 23.82 +/- 0.48 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.42, 4.18, 60.49 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 168.5: * O T HG12 ILE 19 - HA ILE 19 2.58 +/- 0.66 97.774% * 98.1529% (1.00 10.00 6.31 168.52) = 99.997% kept T HG LEU 73 - HA ILE 19 7.08 +/- 0.38 0.528% * 0.3348% (0.34 10.00 0.02 4.56) = 0.002% HB3 LYS+ 74 - HA ILE 19 5.88 +/- 0.43 1.526% * 0.0556% (0.57 1.00 0.02 8.42) = 0.001% T HG LEU 80 - HA ILE 19 12.82 +/- 0.83 0.017% * 0.9621% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HA ILE 19 8.89 +/- 0.41 0.115% * 0.0851% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.48 +/- 1.09 0.016% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 14.28 +/- 0.91 0.008% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 13.99 +/- 0.73 0.008% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 16.09 +/- 0.60 0.003% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 15.21 +/- 0.53 0.005% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 22.84 +/- 2.12 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 24.09 +/- 1.24 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 168.5: * O T HG13 ILE 19 - HA ILE 19 2.71 +/- 0.67 99.493% * 98.2804% (1.00 10.00 5.75 168.52) = 99.999% kept T HG LEU 71 - HA ILE 19 9.52 +/- 0.86 0.089% * 0.8814% (0.90 10.00 0.02 0.02) = 0.001% HG2 LYS+ 74 - HA ILE 19 8.17 +/- 0.38 0.280% * 0.0907% (0.92 1.00 0.02 8.42) = 0.000% T QG2 ILE 56 - HA ILE 19 12.18 +/- 0.57 0.028% * 0.3689% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 19 10.81 +/- 0.55 0.048% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 10.52 +/- 0.38 0.055% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 17.75 +/- 0.51 0.003% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 19.46 +/- 1.29 0.002% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 20.26 +/- 0.54 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 18.72 +/- 0.68 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 23.78 +/- 0.51 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.64, residual support = 168.5: * T QD1 ILE 19 - HA ILE 19 2.97 +/- 0.13 96.488% * 99.6493% (1.00 10.00 4.64 168.52) = 99.997% kept QG2 VAL 18 - HA ILE 19 5.32 +/- 0.30 3.331% * 0.0724% (0.73 1.00 0.02 22.78) = 0.003% QG2 THR 46 - HA ILE 19 9.47 +/- 0.54 0.098% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 10.46 +/- 0.33 0.052% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 12.31 +/- 0.53 0.021% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 18.14 +/- 0.37 0.002% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 14.58 +/- 0.34 0.007% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.17 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 168.5: * O T HA ILE 19 - HB ILE 19 2.86 +/- 0.05 99.905% * 98.6066% (1.00 10.00 5.75 168.52) = 100.000% kept T HA GLU- 25 - HB ILE 19 13.46 +/- 0.46 0.009% * 0.9103% (0.92 10.00 0.02 0.02) = 0.000% HA THR 26 - HB ILE 19 9.45 +/- 0.48 0.082% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 19.49 +/- 0.55 0.001% * 0.3701% (0.38 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 17.21 +/- 1.64 0.003% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 91 (2.00, 2.00, 37.78 ppm): 1 diagonal assignment: * HB ILE 19 - HB ILE 19 (1.00) kept Peak 92 (1.42, 2.00, 37.78 ppm): 12 chemical-shift based assignments, quality = 0.992, support = 5.27, residual support = 167.1: * O T HG12 ILE 19 - HB ILE 19 2.58 +/- 0.27 94.805% * 84.0132% (1.00 10.00 5.31 168.52) = 99.170% kept T HG LEU 73 - HB ILE 19 4.51 +/- 0.43 4.710% * 14.1433% (0.34 10.00 0.99 4.56) = 0.829% HB3 LYS+ 74 - HB ILE 19 6.67 +/- 0.40 0.393% * 0.0476% (0.57 1.00 0.02 8.42) = 0.000% T HB3 LEU 67 - HB ILE 19 11.07 +/- 0.88 0.022% * 0.6101% (0.73 10.00 0.02 0.02) = 0.000% T HG LEU 80 - HB ILE 19 12.20 +/- 0.75 0.010% * 0.8235% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB ILE 19 9.71 +/- 0.26 0.039% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 13.64 +/- 0.70 0.005% * 0.0642% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 13.60 +/- 0.79 0.006% * 0.0442% (0.53 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 12.85 +/- 0.54 0.007% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 16.16 +/- 0.55 0.002% * 0.0833% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 21.34 +/- 2.18 0.000% * 0.0510% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 21.43 +/- 1.23 0.000% * 0.0209% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 93 (1.25, 2.00, 37.78 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 168.5: * O T HG13 ILE 19 - HB ILE 19 2.46 +/- 0.26 99.280% * 97.6364% (1.00 10.00 5.00 168.52) = 99.995% kept T HG LEU 71 - HB ILE 19 6.77 +/- 0.87 0.493% * 0.8756% (0.90 10.00 0.02 0.02) = 0.004% T HG2 LYS+ 74 - HB ILE 19 8.66 +/- 0.43 0.060% * 0.9013% (0.92 10.00 0.02 8.42) = 0.001% QG2 THR 39 - HB ILE 19 8.76 +/- 0.56 0.064% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 19 8.15 +/- 0.36 0.092% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 12.31 +/- 0.67 0.007% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 16.81 +/- 1.27 0.001% * 0.0924% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 17.54 +/- 0.45 0.001% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 17.59 +/- 0.53 0.001% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 23.45 +/- 0.56 0.000% * 0.1932% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 17.57 +/- 0.62 0.001% * 0.0243% (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 94 (0.74, 2.00, 37.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.9, residual support = 168.5: * O T QD1 ILE 19 - HB ILE 19 2.99 +/- 0.21 96.724% * 99.6493% (1.00 10.00 3.90 168.52) = 99.998% kept QG2 VAL 18 - HB ILE 19 5.49 +/- 0.33 2.906% * 0.0724% (0.73 1.00 0.02 22.78) = 0.002% QG1 VAL 43 - HB ILE 19 8.58 +/- 0.38 0.196% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB ILE 19 10.09 +/- 0.50 0.074% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 9.97 +/- 0.51 0.077% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 16.08 +/- 0.36 0.004% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 12.60 +/- 0.33 0.019% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.33 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 168.5: * O T HA ILE 19 - HG12 ILE 19 2.58 +/- 0.66 98.570% * 98.8520% (1.00 10.00 6.31 168.52) = 99.998% kept T HA ILE 19 - HG LEU 73 7.08 +/- 0.38 0.536% * 0.3228% (0.33 10.00 0.02 4.56) = 0.002% HA GLU- 25 - HG LEU 80 8.44 +/- 0.79 0.226% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T HA ILE 19 - HG LEU 80 12.82 +/- 0.83 0.017% * 0.4055% (0.41 10.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 80 7.96 +/- 0.69 0.247% * 0.0152% (0.15 1.00 0.02 0.41) = 0.000% HA THR 26 - HG12 ILE 19 9.54 +/- 0.82 0.137% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 9.25 +/- 0.57 0.117% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 13.98 +/- 0.80 0.011% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 9.22 +/- 0.60 0.107% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 12.00 +/- 0.57 0.021% * 0.0298% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 18.87 +/- 1.81 0.001% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 17.08 +/- 1.21 0.002% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 16.87 +/- 1.43 0.003% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 16.81 +/- 0.67 0.003% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 21.01 +/- 0.83 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.00, 1.42, 27.25 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 168.5: * O T HB ILE 19 - HG12 ILE 19 2.58 +/- 0.27 94.197% * 98.3572% (1.00 10.00 5.31 168.52) = 99.983% kept T HB ILE 19 - HG LEU 73 4.51 +/- 0.43 4.671% * 0.3212% (0.33 10.00 0.02 4.56) = 0.016% HB2 GLN 17 - HG12 ILE 19 6.75 +/- 0.88 0.573% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 19 6.83 +/- 0.64 0.334% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 12.20 +/- 0.75 0.009% * 0.4034% (0.41 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 80 9.03 +/- 1.18 0.115% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 10.08 +/- 1.19 0.037% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 14.25 +/- 0.87 0.004% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 10.72 +/- 0.52 0.020% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 13.89 +/- 0.98 0.004% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 12.77 +/- 1.88 0.011% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 13.10 +/- 0.79 0.007% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 14.65 +/- 0.62 0.003% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 17.74 +/- 1.08 0.001% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 13.75 +/- 0.93 0.005% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 21.50 +/- 1.09 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 19.20 +/- 0.79 0.001% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 17.59 +/- 1.04 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 18.18 +/- 0.81 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 20.50 +/- 1.66 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 20.62 +/- 0.80 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 17.59 +/- 0.85 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 18.76 +/- 0.34 0.001% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 24.63 +/- 1.20 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 25.41 +/- 0.67 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 21.36 +/- 1.53 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 21.71 +/- 0.61 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 22.64 +/- 1.32 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 23.87 +/- 1.45 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 23.74 +/- 1.44 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 97 (1.42, 1.42, 27.25 ppm): 3 diagonal assignments: * HG12 ILE 19 - HG12 ILE 19 (1.00) kept HG LEU 80 - HG LEU 80 (0.40) kept HG LEU 73 - HG LEU 73 (0.11) kept Peak 98 (1.25, 1.42, 27.25 ppm): 33 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 168.5: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 99.263% * 96.9096% (1.00 10.00 5.31 168.52) = 99.998% kept T HG LEU 71 - HG LEU 73 4.93 +/- 1.02 0.529% * 0.2838% (0.29 10.00 0.02 0.02) = 0.002% T HG LEU 71 - HG12 ILE 19 7.99 +/- 1.33 0.021% * 0.8691% (0.90 10.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 73 6.59 +/- 0.65 0.045% * 0.3165% (0.33 10.00 0.02 4.56) = 0.000% QB ALA 34 - HG LEU 73 5.69 +/- 0.34 0.092% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 73 7.74 +/- 0.57 0.015% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 19 9.51 +/- 0.68 0.004% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 80 9.28 +/- 1.21 0.007% * 0.0367% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 10.25 +/- 0.52 0.003% * 0.0895% (0.92 1.00 0.02 8.42) = 0.000% T HG13 ILE 19 - HG LEU 80 13.64 +/- 0.81 0.000% * 0.3975% (0.41 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.93 +/- 0.43 0.006% * 0.0292% (0.30 1.00 0.02 40.95) = 0.000% T HG LEU 71 - HG LEU 80 14.55 +/- 1.35 0.000% * 0.3565% (0.37 10.00 0.02 0.02) = 0.000% QB ALA 34 - HG12 ILE 19 9.27 +/- 0.77 0.005% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 9.95 +/- 1.39 0.004% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 12.11 +/- 1.17 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 73 13.60 +/- 1.22 0.001% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 13.81 +/- 0.84 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 11.87 +/- 0.63 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 13.41 +/- 1.07 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 18.48 +/- 1.41 0.000% * 0.0917% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 12.67 +/- 0.90 0.001% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 16.21 +/- 0.97 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 15.84 +/- 0.63 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 19.16 +/- 0.51 0.000% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 18.36 +/- 1.02 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 15.32 +/- 0.60 0.000% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 14.31 +/- 0.71 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 19.72 +/- 0.68 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 21.65 +/- 1.53 0.000% * 0.0376% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 23.24 +/- 1.32 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 25.50 +/- 0.70 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 22.85 +/- 1.49 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 21.82 +/- 0.66 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 = 4.03, residual support = 168.5: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.00 96.935% * 98.4260% (1.00 10.00 4.03 168.52) = 99.998% kept T QD1 ILE 19 - HG LEU 73 5.70 +/- 0.34 0.317% * 0.3214% (0.33 10.00 0.02 4.56) = 0.001% QG1 VAL 43 - HG LEU 73 4.87 +/- 0.70 2.212% * 0.0156% (0.16 1.00 0.02 7.90) = 0.000% QG2 VAL 18 - HG12 ILE 19 6.66 +/- 0.41 0.125% * 0.0715% (0.73 1.00 0.02 22.78) = 0.000% T QD1 ILE 19 - HG LEU 80 10.35 +/- 0.91 0.009% * 0.4037% (0.41 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 73 6.74 +/- 0.61 0.125% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 7.86 +/- 1.00 0.056% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 73 6.77 +/- 0.59 0.119% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 8.41 +/- 1.20 0.040% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 11.26 +/- 0.65 0.005% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 10.51 +/- 0.58 0.008% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 12.01 +/- 1.09 0.004% * 0.0799% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 10.12 +/- 0.42 0.010% * 0.0268% (0.27 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 14.48 +/- 0.51 0.001% * 0.1948% (0.20 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 11.42 +/- 0.76 0.005% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 8.96 +/- 0.52 0.020% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 12.08 +/- 1.11 0.004% * 0.0293% (0.30 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 13.00 +/- 0.57 0.002% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 12.82 +/- 1.07 0.003% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 17.78 +/- 0.57 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 18.33 +/- 1.13 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.18, 1.25, 27.25 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 168.5: * O T HA ILE 19 - HG13 ILE 19 2.71 +/- 0.67 99.718% * 98.6722% (1.00 10.00 5.75 168.52) = 100.000% kept T HA ILE 19 - HG LEU 71 9.52 +/- 0.86 0.089% * 0.1414% (0.14 10.00 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 9.60 +/- 0.40 0.104% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 18.89 +/- 1.51 0.002% * 0.8849% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 14.04 +/- 0.38 0.010% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 10.67 +/- 1.23 0.061% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 13.66 +/- 1.34 0.013% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 21.01 +/- 1.32 0.001% * 0.1268% (0.13 10.00 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 21.08 +/- 0.60 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 20.35 +/- 1.13 0.001% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 101 (2.00, 1.25, 27.25 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 168.5: * O T HB ILE 19 - HG13 ILE 19 2.46 +/- 0.26 98.651% * 98.7569% (1.00 10.00 5.00 168.52) = 99.999% kept T HB ILE 19 - HG LEU 71 6.77 +/- 0.87 0.488% * 0.1416% (0.14 10.00 0.02 0.02) = 0.001% HB2 GLN 17 - HG13 ILE 19 6.78 +/- 0.60 0.372% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 19 6.64 +/- 0.59 0.290% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 71 8.31 +/- 1.28 0.156% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 14.00 +/- 0.95 0.003% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 13.99 +/- 0.80 0.004% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 12.50 +/- 1.75 0.008% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 12.26 +/- 0.72 0.009% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 12.92 +/- 0.97 0.005% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 25.30 +/- 0.58 0.000% * 0.4807% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 14.90 +/- 1.51 0.003% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 11.97 +/- 1.07 0.009% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 21.39 +/- 1.11 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 19.17 +/- 0.34 0.001% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 20.54 +/- 0.75 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 24.62 +/- 0.55 0.000% * 0.0689% (0.07 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 19.96 +/- 0.98 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 20.34 +/- 0.85 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 21.67 +/- 0.59 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.42, 1.25, 27.25 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 168.5: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 99.374% * 97.7565% (1.00 10.00 5.31 168.52) = 100.000% kept T HG LEU 73 - HG LEU 71 4.93 +/- 1.02 0.529% * 0.0478% (0.05 10.00 0.02 0.02) = 0.000% T HG LEU 73 - HG13 ILE 19 6.59 +/- 0.65 0.045% * 0.3335% (0.34 10.00 0.02 4.56) = 0.000% T HG12 ILE 19 - HG LEU 71 7.99 +/- 1.33 0.021% * 0.1401% (0.14 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 8.07 +/- 0.58 0.012% * 0.0553% (0.57 1.00 0.02 8.42) = 0.000% T HG LEU 80 - HG13 ILE 19 13.64 +/- 0.81 0.000% * 0.9582% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HG13 ILE 19 10.36 +/- 0.38 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 11.90 +/- 1.65 0.002% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 14.55 +/- 1.35 0.000% * 0.1374% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 9.90 +/- 0.67 0.003% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 8.77 +/- 0.67 0.007% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 14.25 +/- 1.02 0.000% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 15.19 +/- 0.82 0.000% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 14.53 +/- 0.86 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 17.72 +/- 0.58 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 12.25 +/- 0.99 0.001% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 13.32 +/- 0.48 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 14.25 +/- 0.96 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 15.77 +/- 1.13 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 23.12 +/- 2.39 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 18.58 +/- 0.53 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 16.33 +/- 1.30 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 19.62 +/- 2.26 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 23.23 +/- 1.56 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.25, 1.25, 27.25 ppm): 2 diagonal assignments: * HG13 ILE 19 - HG13 ILE 19 (1.00) kept HG LEU 71 - HG LEU 71 (0.13) kept Peak 104 (0.74, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.9, residual support = 168.5: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.00 98.951% * 99.4572% (1.00 10.00 3.90 168.52) = 100.000% kept T QD1 ILE 19 - HG LEU 71 6.92 +/- 0.69 0.111% * 0.1426% (0.14 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG13 ILE 19 6.65 +/- 0.27 0.121% * 0.0722% (0.73 1.00 0.02 22.78) = 0.000% QG1 VAL 41 - HG LEU 71 5.20 +/- 0.55 0.673% * 0.0044% (0.04 1.00 0.02 3.91) = 0.000% QG1 VAL 43 - HG LEU 71 7.21 +/- 0.70 0.086% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG13 ILE 19 10.39 +/- 0.64 0.009% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 11.34 +/- 0.48 0.005% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 9.18 +/- 0.74 0.020% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG13 ILE 19 11.24 +/- 0.83 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 12.26 +/- 0.50 0.003% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 17.59 +/- 0.71 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 9.87 +/- 0.48 0.011% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 14.34 +/- 0.67 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 14.10 +/- 0.76 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 105 (4.18, 0.74, 12.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.64, residual support = 168.5: * T HA ILE 19 - QD1 ILE 19 2.97 +/- 0.13 98.817% * 99.7561% (1.00 10.00 4.64 168.52) = 100.000% kept HA THR 26 - QD1 ILE 19 6.37 +/- 0.54 1.112% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QD1 ILE 19 10.17 +/- 0.52 0.063% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 16.37 +/- 1.24 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 16.55 +/- 0.76 0.004% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 3.9, residual support = 168.5: * O T HB ILE 19 - QD1 ILE 19 2.99 +/- 0.21 98.248% * 99.4654% (1.00 10.00 3.90 168.52) = 99.999% kept QB GLU- 15 - QD1 ILE 19 6.60 +/- 0.85 1.018% * 0.0563% (0.57 1.00 0.02 0.02) = 0.001% HB2 GLN 17 - QD1 ILE 19 7.09 +/- 0.60 0.593% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 19 9.99 +/- 0.90 0.092% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 13.36 +/- 1.03 0.013% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 12.12 +/- 1.68 0.028% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 18.73 +/- 0.86 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 17.22 +/- 0.41 0.003% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 18.26 +/- 0.58 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 22.07 +/- 0.39 0.001% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 4.03, residual support = 168.5: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.512% * 97.8860% (1.00 10.00 4.03 168.52) = 99.999% kept T HG LEU 73 - QD1 ILE 19 5.70 +/- 0.34 0.323% * 0.3339% (0.34 10.00 0.02 4.56) = 0.001% T HG LEU 80 - QD1 ILE 19 10.35 +/- 0.91 0.010% * 0.9595% (0.98 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 19 6.69 +/- 0.49 0.126% * 0.0554% (0.57 1.00 0.02 8.42) = 0.000% QB ALA 61 - QD1 ILE 19 9.79 +/- 0.46 0.012% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 ILE 19 12.40 +/- 0.63 0.003% * 0.3021% (0.31 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 11.51 +/- 1.28 0.006% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 11.71 +/- 0.93 0.005% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 13.45 +/- 0.90 0.002% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 15.35 +/- 0.35 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 20.58 +/- 1.80 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 19.76 +/- 1.09 0.000% * 0.0244% (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 108 (1.25, 0.74, 12.33 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.9, residual support = 168.5: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.771% * 98.6077% (1.00 10.00 3.90 168.52) = 99.999% kept T HG LEU 71 - QD1 ILE 19 6.92 +/- 0.69 0.112% * 0.8843% (0.90 10.00 0.02 0.02) = 0.001% QG2 THR 39 - QD1 ILE 19 8.54 +/- 0.69 0.033% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 8.67 +/- 0.45 0.025% * 0.0910% (0.92 1.00 0.02 8.42) = 0.000% QB ALA 34 - QD1 ILE 19 7.75 +/- 0.52 0.052% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 12.17 +/- 0.38 0.003% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 15.99 +/- 1.09 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 15.98 +/- 0.55 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 15.42 +/- 0.67 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 16.17 +/- 0.64 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 22.03 +/- 0.34 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 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 = 15.3: * O T QB ALA 20 - HA ALA 20 2.11 +/- 0.01 99.997% * 99.6998% (1.00 10.00 2.31 15.25) = 100.000% kept HB3 LEU 31 - HA ALA 20 13.87 +/- 0.33 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 14.26 +/- 0.62 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 18.22 +/- 0.86 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 18.27 +/- 0.47 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 23.82 +/- 1.25 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 21.91 +/- 0.82 0.000% * 0.0135% (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 112 (4.63, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.3: * O T HA ALA 20 - QB ALA 20 2.11 +/- 0.01 99.994% * 99.9427% (1.00 10.00 2.31 15.25) = 100.000% kept HA LEU 71 - QB ALA 20 10.65 +/- 0.23 0.006% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 20.63 +/- 0.45 0.000% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 2.76, residual support = 29.0: * O T HB2 CYS 21 - HA CYS 21 2.87 +/- 0.24 99.985% * 99.9059% (1.00 10.00 2.76 29.02) = 100.000% kept HB2 PHE 45 - HA CYS 21 12.78 +/- 0.55 0.014% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 23.82 +/- 0.77 0.000% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 2.55, residual support = 29.0: * O T HB3 CYS 21 - HA CYS 21 2.41 +/- 0.16 99.999% * 99.9348% (0.69 10.00 2.55 29.02) = 100.000% kept HG2 MET 96 - HA CYS 21 15.90 +/- 0.51 0.001% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 118 (3.08, 3.08, 28.30 ppm): 1 diagonal assignment: * HB2 CYS 21 - HB2 CYS 21 (1.00) kept Peak 119 (2.60, 3.08, 28.30 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.48, residual support = 29.0: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.9348% (0.69 10.00 2.48 29.02) = 100.000% kept HG2 MET 96 - HB2 CYS 21 13.17 +/- 0.49 0.001% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 121 (3.08, 2.60, 28.30 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.48, residual support = 29.0: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.999% * 99.9059% (0.69 10.00 2.48 29.02) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 11.67 +/- 0.80 0.001% * 0.0375% (0.26 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 23.19 +/- 0.76 0.000% * 0.0566% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 122 (2.60, 2.60, 28.30 ppm): 1 diagonal assignment: * HB3 CYS 21 - HB3 CYS 21 (0.47) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.89) kept Peak 124 (3.50, 4.68, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.29, residual support = 33.5: * O T HB2 HIS 22 - HA HIS 22 2.56 +/- 0.20 99.999% * 99.8331% (0.76 10.00 2.29 33.48) = 100.000% kept HA LEU 63 - HA HIS 22 20.40 +/- 0.47 0.000% * 0.1244% (0.94 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 23.75 +/- 2.12 0.000% * 0.0425% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 2.94 +/- 0.22 99.997% * 99.9165% (0.95 10.00 3.45 33.48) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 18.45 +/- 2.26 0.003% * 0.0835% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.68, 3.50, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.29, residual support = 33.5: * O T HA HIS 22 - HB2 HIS 22 2.56 +/- 0.20 99.994% * 99.7956% (0.76 10.00 2.29 33.48) = 100.000% kept HA VAL 43 - HB2 HIS 22 13.30 +/- 0.62 0.006% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 23.31 +/- 0.53 0.000% * 0.1046% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 33.48) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 19.15 +/- 2.56 0.000% * 0.0835% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.68, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.45, residual support = 33.5: * O T HA HIS 22 - HB3 HIS 22 2.94 +/- 0.22 99.986% * 99.7956% (0.95 10.00 3.45 33.48) = 100.000% kept HA VAL 43 - HB3 HIS 22 13.31 +/- 0.69 0.014% * 0.0998% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 22.61 +/- 0.63 0.001% * 0.1046% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 130 (3.50, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.5: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.8331% (0.80 10.00 4.26 33.48) = 100.000% kept HA LEU 63 - HB3 HIS 22 21.94 +/- 0.57 0.000% * 0.1244% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 25.73 +/- 2.02 0.000% * 0.0425% (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 131 (3.24, 3.24, 29.58 ppm): 1 diagonal assignment: * HB3 HIS 22 - HB3 HIS 22 (1.00) kept Peak 132 (4.83, 4.83, 58.62 ppm): 1 diagonal assignment: * HA THR 23 - HA THR 23 (0.64) kept Peak 133 (1.28, 4.83, 58.62 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.25, residual support = 19.4: * O T QG2 THR 23 - HA THR 23 2.20 +/- 0.07 99.985% * 99.3383% (0.80 10.00 3.25 19.35) = 100.000% kept QG2 THR 77 - HA THR 23 10.12 +/- 0.62 0.011% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 23 14.99 +/- 1.14 0.001% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 13.90 +/- 0.20 0.002% * 0.0830% (0.67 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 17.34 +/- 0.45 0.000% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 15.91 +/- 0.50 0.001% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 24.45 +/- 0.46 0.000% * 0.0445% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.77, support = 3.25, residual support = 19.3: * O T HA THR 23 - QG2 THR 23 2.20 +/- 0.07 47.177% * 94.1523% (0.80 10.00 3.25 19.35) = 94.094% kept O HB THR 23 - QG2 THR 23 2.16 +/- 0.01 52.509% * 5.3094% (0.28 1.00 3.25 19.35) = 5.906% kept HA LEU 80 - QG2 THR 23 5.83 +/- 0.96 0.244% * 0.0483% (0.41 1.00 0.02 5.69) = 0.000% HA ASP- 78 - QB ALA 91 8.47 +/- 2.02 0.061% * 0.0123% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 23 10.01 +/- 0.73 0.006% * 0.1165% (0.99 1.00 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 14.99 +/- 1.14 0.001% * 0.0990% (0.08 10.00 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 17.34 +/- 0.45 0.000% * 0.2096% (0.18 10.00 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 11.89 +/- 1.15 0.002% * 0.0051% (0.04 1.00 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 16.99 +/- 0.53 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 18.72 +/- 0.74 0.000% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 22.33 +/- 0.49 0.000% * 0.0259% (0.22 1.00 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 17.04 +/- 1.05 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 = 65.7: * O T QG1 VAL 24 - HA VAL 24 2.37 +/- 0.46 99.967% * 99.7332% (1.00 10.00 3.41 65.73) = 100.000% kept HB3 LEU 31 - HA VAL 24 9.81 +/- 0.50 0.032% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 18.18 +/- 0.48 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 28.60 +/- 0.91 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 24.43 +/- 0.94 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.07 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.7: * O T HA VAL 24 - QG1 VAL 24 2.37 +/- 0.46 99.998% * 99.8757% (1.00 10.00 3.41 65.73) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.07 +/- 1.09 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 17.88 +/- 1.03 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 21.41 +/- 1.95 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 A, kept. Peak 139 (1.10, 1.10, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 24 - QG1 VAL 24 (1.00) kept Peak 140 (4.18, 4.18, 61.45 ppm): 2 diagonal assignments: * HA GLU- 25 - HA GLU- 25 (1.00) kept HA SER 82 - HA SER 82 (0.20) kept Peak 141 (2.20, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.19, residual support = 127.3: * O T HB2 GLU- 25 - HA GLU- 25 2.96 +/- 0.03 99.970% * 99.2829% (1.00 10.00 5.19 127.33) = 100.000% kept T HB2 GLU- 25 - HA SER 82 13.26 +/- 0.85 0.014% * 0.3216% (0.32 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 15.81 +/- 0.34 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 18.31 +/- 1.42 0.002% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 14.81 +/- 0.58 0.007% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 20.56 +/- 0.68 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 20.72 +/- 0.22 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 20.72 +/- 1.19 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 23.30 +/- 1.29 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 24.61 +/- 0.55 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 27.28 +/- 0.96 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 24.97 +/- 0.86 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 142 (2.01, 4.18, 61.45 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 127.3: * O T HB3 GLU- 25 - HA GLU- 25 2.78 +/- 0.04 99.855% * 98.0202% (1.00 10.00 5.00 127.33) = 100.000% kept T HB ILE 19 - HA GLU- 25 13.46 +/- 0.46 0.008% * 0.7491% (0.76 10.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 13.13 +/- 1.09 0.010% * 0.3175% (0.32 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 25 8.70 +/- 0.64 0.120% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 19.49 +/- 0.55 0.001% * 0.2427% (0.25 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 17.68 +/- 1.13 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 20.10 +/- 0.55 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 17.74 +/- 0.97 0.002% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 24.69 +/- 0.97 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 26.05 +/- 0.91 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 25.86 +/- 0.86 0.000% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 22.46 +/- 0.57 0.000% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 24.54 +/- 0.74 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 24.99 +/- 0.86 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 30.69 +/- 0.44 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 26.02 +/- 0.42 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 30.25 +/- 0.80 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 30.94 +/- 1.05 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.52, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 127.3: * O T HG2 GLU- 25 - HA GLU- 25 2.29 +/- 0.32 99.972% * 99.4877% (1.00 10.00 4.31 127.33) = 100.000% kept T HG2 GLU- 25 - HA SER 82 13.22 +/- 1.09 0.003% * 0.3223% (0.32 10.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA SER 82 9.66 +/- 0.12 0.024% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 16.39 +/- 0.53 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 20.75 +/- 0.40 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 19.53 +/- 0.43 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 33.44 +/- 0.61 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 32.08 +/- 0.66 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 31.42 +/- 0.74 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 30.45 +/- 0.96 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.33, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 127.3: * O T HG3 GLU- 25 - HA GLU- 25 3.40 +/- 0.11 99.742% * 99.2510% (1.00 10.00 3.72 127.33) = 100.000% kept T HG3 GLU- 25 - HA SER 82 13.93 +/- 0.77 0.022% * 0.3215% (0.32 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 25 11.92 +/- 0.80 0.061% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA SER 82 10.26 +/- 0.64 0.148% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 15.93 +/- 0.97 0.011% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 17.02 +/- 1.72 0.009% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 20.98 +/- 2.15 0.002% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 26.66 +/- 1.85 0.000% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 24.30 +/- 1.01 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 25.18 +/- 0.60 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 21.79 +/- 0.63 0.001% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 25.32 +/- 1.09 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 28.48 +/- 0.43 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 28.31 +/- 0.66 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.29 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.19, residual support = 127.3: * O T HA GLU- 25 - HB2 GLU- 25 2.96 +/- 0.03 99.977% * 99.2383% (1.00 10.00 5.19 127.33) = 100.000% kept T HA SER 82 - HB2 GLU- 25 13.26 +/- 0.85 0.014% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 GLU- 25 13.95 +/- 0.54 0.009% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 24.62 +/- 1.40 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 5.19, residual support = 127.3: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.991% * 97.2368% (1.00 10.00 5.19 127.33) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 8.70 +/- 0.78 0.008% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 17.44 +/- 1.08 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 19.46 +/- 0.65 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 13.27 +/- 0.60 0.001% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 24.96 +/- 1.35 0.000% * 0.5898% (0.61 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 27.05 +/- 1.02 0.000% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 26.24 +/- 0.86 0.000% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 31.60 +/- 0.64 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 = 4.5, residual support = 127.3: * O T HG2 GLU- 25 - HB2 GLU- 25 2.75 +/- 0.27 99.998% * 99.8559% (1.00 10.00 4.50 127.33) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 18.07 +/- 0.71 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 21.86 +/- 0.50 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 34.03 +/- 0.66 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 32.66 +/- 0.81 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 3.93, residual support = 127.3: * O T HG3 GLU- 25 - HB2 GLU- 25 2.68 +/- 0.12 99.975% * 99.6757% (1.00 10.00 3.93 127.33) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 11.23 +/- 0.99 0.023% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 17.09 +/- 1.19 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 26.89 +/- 2.06 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 24.94 +/- 0.97 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 26.12 +/- 0.69 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 28.54 +/- 0.55 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.18, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 127.3: * O T HA GLU- 25 - HB3 GLU- 25 2.78 +/- 0.04 99.984% * 98.4268% (1.00 10.00 5.00 127.33) = 100.000% kept T HA SER 82 - HB3 GLU- 25 13.13 +/- 1.09 0.010% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HB3 GLU- 25 14.46 +/- 0.74 0.005% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 24.96 +/- 1.28 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 5.19, residual support = 127.3: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.0062% (1.00 10.00 5.19 127.33) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 18.19 +/- 1.48 0.000% * 0.9607% (0.98 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 21.77 +/- 0.93 0.000% * 0.9271% (0.95 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 17.60 +/- 0.40 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.46 +/- 0.64 0.000% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 22.83 +/- 1.39 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 127.3: * O T HG2 GLU- 25 - HB3 GLU- 25 2.89 +/- 0.13 99.998% * 99.8559% (1.00 10.00 4.44 127.33) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 18.13 +/- 0.66 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 22.14 +/- 0.49 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 34.38 +/- 0.70 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 33.01 +/- 0.76 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.33, 2.01, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 127.3: * O T HG3 GLU- 25 - HB3 GLU- 25 2.34 +/- 0.07 99.991% * 99.2075% (1.00 10.00 3.87 127.33) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 11.52 +/- 1.03 0.008% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 17.18 +/- 1.23 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 26.35 +/- 0.64 0.000% * 0.5220% (0.53 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 27.18 +/- 1.90 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 25.14 +/- 1.02 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 28.96 +/- 0.54 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.01 A, kept. Peak 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 127.3: * O T HA GLU- 25 - HG2 GLU- 25 2.29 +/- 0.32 99.995% * 99.2383% (1.00 10.00 4.31 127.33) = 100.000% kept T HA SER 82 - HG2 GLU- 25 13.22 +/- 1.09 0.003% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 15.98 +/- 0.57 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 26.37 +/- 1.21 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 4.5, residual support = 127.3: * O T HB2 GLU- 25 - HG2 GLU- 25 2.75 +/- 0.27 99.996% * 99.7000% (1.00 10.00 4.50 127.33) = 100.000% kept QG GLN 17 - HG2 GLU- 25 19.44 +/- 1.59 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG2 GLU- 25 17.90 +/- 0.47 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.26 +/- 0.75 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 21.85 +/- 0.75 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 22.13 +/- 1.28 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 157 (2.01, 2.52, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 127.3: * O T HB3 GLU- 25 - HG2 GLU- 25 2.89 +/- 0.13 99.908% * 99.4104% (1.00 10.00 4.44 127.33) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 9.86 +/- 0.91 0.084% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 14.94 +/- 0.65 0.006% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 18.61 +/- 1.33 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 21.45 +/- 0.69 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 26.09 +/- 1.33 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 27.91 +/- 0.94 0.000% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 27.31 +/- 0.97 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 32.75 +/- 0.56 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 158 (2.52, 2.52, 37.82 ppm): 1 diagonal assignment: * HG2 GLU- 25 - HG2 GLU- 25 (1.00) kept Peak 159 (2.33, 2.52, 37.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 127.3: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 99.6757% (1.00 10.00 3.31 127.33) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 13.20 +/- 0.98 0.001% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 16.43 +/- 1.39 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 28.51 +/- 1.95 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 26.19 +/- 1.03 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 27.04 +/- 0.71 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 30.32 +/- 0.48 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.18, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 127.3: * O T HA GLU- 25 - HG3 GLU- 25 3.40 +/- 0.11 99.969% * 98.4268% (1.00 10.00 3.72 127.33) = 100.000% kept T HA SER 82 - HG3 GLU- 25 13.93 +/- 0.77 0.022% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 16.32 +/- 0.57 0.009% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 26.98 +/- 1.26 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.22 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.93, residual support = 127.3: * O T HB2 GLU- 25 - HG3 GLU- 25 2.68 +/- 0.12 99.998% * 99.7000% (1.00 10.00 3.93 127.33) = 100.000% kept QG GLN 17 - HG3 GLU- 25 19.76 +/- 1.47 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 19.12 +/- 0.41 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.28 +/- 0.71 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 23.03 +/- 0.41 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 23.50 +/- 1.24 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.18 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 127.3: * O T HB3 GLU- 25 - HG3 GLU- 25 2.34 +/- 0.07 99.984% * 98.6730% (1.00 10.00 3.87 127.33) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 10.48 +/- 0.73 0.014% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.51 +/- 0.55 0.001% * 0.0754% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 19.03 +/- 1.12 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 28.85 +/- 0.95 0.000% * 0.8242% (0.84 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 21.81 +/- 0.71 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 26.86 +/- 1.14 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 28.14 +/- 0.80 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 33.71 +/- 0.52 0.000% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.52, 2.33, 37.82 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 127.3: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.8559% (1.00 10.00 3.31 127.33) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 19.46 +/- 0.61 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 23.89 +/- 0.45 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 36.32 +/- 0.65 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 34.95 +/- 0.73 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 = 3.17, residual support = 35.7: * O T HB THR 26 - HA THR 26 2.87 +/- 0.05 100.000% * 99.8279% (1.00 10.00 3.17 35.72) = 100.000% kept HA ASP- 62 - HA THR 26 22.58 +/- 0.51 0.000% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 30.72 +/- 0.66 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.47 A, kept. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.17, residual support = 35.7: * O T QG2 THR 26 - HA THR 26 2.96 +/- 0.08 99.974% * 99.3101% (1.00 10.00 3.17 35.72) = 100.000% kept HB2 LYS+ 74 - HA THR 26 12.25 +/- 0.36 0.020% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 17.69 +/- 0.77 0.002% * 0.2761% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 20.60 +/- 1.45 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 22.46 +/- 0.82 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 27.59 +/- 1.60 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 21.07 +/- 0.43 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 26.24 +/- 1.31 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 25.59 +/- 0.76 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 26.51 +/- 1.15 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.03 A, kept. Peak 168 (4.15, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.17, residual support = 35.7: * O T HA THR 26 - HB THR 26 2.87 +/- 0.05 99.735% * 99.6617% (1.00 10.00 3.17 35.72) = 100.000% kept HA ASN 28 - HB THR 26 8.10 +/- 0.06 0.197% * 0.0308% (0.31 1.00 0.02 0.15) = 0.000% HA ILE 19 - HB THR 26 9.96 +/- 0.53 0.061% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB THR 26 14.87 +/- 0.23 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB THR 26 20.73 +/- 2.43 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB THR 26 21.44 +/- 1.38 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 28.98 +/- 0.78 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 25.08 +/- 0.65 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.46 A, kept. Peak 169 (4.23, 4.23, 69.37 ppm): 1 diagonal assignment: * HB THR 26 - HB THR 26 (1.00) kept Peak 170 (1.50, 4.23, 69.37 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.7: * O T QG2 THR 26 - HB THR 26 2.17 +/- 0.00 99.993% * 99.4369% (1.00 10.00 3.00 35.72) = 100.000% kept HB2 LYS+ 74 - HB THR 26 11.01 +/- 0.54 0.006% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 20.43 +/- 1.53 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 19.07 +/- 0.81 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 22.68 +/- 0.91 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 25.78 +/- 0.71 0.000% * 0.1346% (0.14 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 27.91 +/- 1.57 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 22.24 +/- 0.48 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 26.74 +/- 1.25 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 25.90 +/- 1.19 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.15, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.17, residual support = 35.7: * O T HA THR 26 - QG2 THR 26 2.96 +/- 0.08 97.903% * 98.6211% (1.00 10.00 3.17 35.72) = 99.999% kept HA ASN 28 - QG2 THR 26 6.28 +/- 0.08 1.082% * 0.0304% (0.31 1.00 0.02 0.15) = 0.000% HA ILE 19 - QG2 THR 26 6.47 +/- 0.40 0.966% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG2 THR 26 10.96 +/- 0.26 0.038% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.01 +/- 0.51 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 22.33 +/- 0.62 0.001% * 0.8238% (0.84 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 16.16 +/- 2.03 0.005% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 16.37 +/- 1.15 0.004% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.18 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.7: * O T HB THR 26 - QG2 THR 26 2.17 +/- 0.00 99.999% * 99.1149% (1.00 10.00 3.00 35.72) = 100.000% kept T HA SER 117 - QG2 THR 26 23.61 +/- 0.55 0.000% * 0.7936% (0.80 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QG2 THR 26 16.60 +/- 0.48 0.001% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 173 (1.50, 1.50, 23.02 ppm): 1 diagonal assignment: * QG2 THR 26 - QG2 THR 26 (1.00) kept Peak 174 (4.49, 4.49, 60.67 ppm): 1 diagonal assignment: * HA TRP 27 - HA TRP 27 (1.00) kept Peak 175 (3.56, 4.49, 60.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 94.5: * O T HB2 TRP 27 - HA TRP 27 2.99 +/- 0.02 99.972% * 99.8554% (1.00 10.00 4.44 94.47) = 100.000% kept HA THR 77 - HA TRP 27 11.91 +/- 0.62 0.027% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 18.86 +/- 0.36 0.002% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 94.5: * O T HB3 TRP 27 - HA TRP 27 2.31 +/- 0.03 99.995% * 99.7166% (1.00 10.00 4.44 94.47) = 100.000% kept HB2 PHE 97 - HA TRP 27 15.64 +/- 0.29 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 16.32 +/- 1.58 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA TRP 27 15.38 +/- 0.51 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 15.65 +/- 0.54 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 17.38 +/- 0.51 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 = 94.5: * O T HA TRP 27 - HB2 TRP 27 2.99 +/- 0.02 99.995% * 99.7755% (1.00 10.00 4.44 94.47) = 100.000% kept HA ALA 91 - HB2 TRP 27 17.34 +/- 1.38 0.003% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 20.24 +/- 0.42 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 23.83 +/- 1.01 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 94.5: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 99.7166% (1.00 10.00 4.97 94.47) = 100.000% kept HB2 PHE 97 - HB2 TRP 27 16.80 +/- 0.42 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 TRP 27 16.43 +/- 1.75 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 17.05 +/- 0.60 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 17.32 +/- 0.53 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 18.80 +/- 0.50 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 = 94.5: * O T HA TRP 27 - HB3 TRP 27 2.31 +/- 0.03 99.999% * 99.7755% (1.00 10.00 4.44 94.47) = 100.000% kept HA ALA 91 - HB3 TRP 27 16.44 +/- 1.43 0.001% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 19.06 +/- 0.50 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 22.33 +/- 0.96 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 94.5: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.997% * 99.8554% (1.00 10.00 4.97 94.47) = 100.000% kept HA THR 77 - HB3 TRP 27 9.84 +/- 0.53 0.003% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 17.61 +/- 0.31 0.000% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 182 (2.99, 2.99, 30.32 ppm): 1 diagonal assignment: * HB3 TRP 27 - HB3 TRP 27 (1.00) kept Peak 183 (4.13, 4.13, 56.27 ppm): 1 diagonal assignment: * HA ASN 28 - HA ASN 28 (1.00) kept Peak 184 (2.93, 4.13, 56.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.1, residual support = 99.4: * O T HB2 ASN 28 - HA ASN 28 3.04 +/- 0.02 99.482% * 99.2152% (1.00 10.00 4.10 99.40) = 99.998% kept T HB2 ASN 35 - HA ASN 28 8.25 +/- 0.82 0.296% * 0.4448% (0.45 10.00 0.02 0.02) = 0.001% QE LYS+ 33 - HA ASN 28 9.57 +/- 1.30 0.153% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 28 10.56 +/- 0.45 0.058% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 14.53 +/- 0.68 0.009% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 17.92 +/- 0.62 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 20.77 +/- 1.25 0.001% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 3.87, residual support = 99.4: * O T HB3 ASN 28 - HA ASN 28 2.41 +/- 0.07 99.787% * 99.8456% (1.00 10.00 3.87 99.40) = 100.000% kept HG2 GLN 30 - HA ASN 28 6.78 +/- 0.34 0.213% * 0.0922% (0.92 1.00 0.02 7.13) = 0.000% QE LYS+ 121 - HA ASN 28 21.94 +/- 2.34 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 21.32 +/- 1.48 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.13, 2.93, 38.30 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.1, residual support = 99.4: * O T HA ASN 28 - HB2 ASN 28 3.04 +/- 0.02 94.878% * 99.0365% (1.00 10.00 4.10 99.40) = 99.998% kept T HA ASN 28 - HB2 ASN 35 8.25 +/- 0.82 0.281% * 0.3081% (0.31 10.00 0.02 0.02) = 0.001% HA THR 26 - HB2 ASN 28 5.55 +/- 0.20 2.625% * 0.0306% (0.31 1.00 0.02 0.15) = 0.001% HA ALA 34 - HB2 ASN 35 5.91 +/- 0.47 1.959% * 0.0291% (0.29 1.00 0.02 18.26) = 0.001% HA1 GLY 101 - HB2 ASN 35 9.38 +/- 1.59 0.198% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 12.24 +/- 0.37 0.022% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 15.56 +/- 2.28 0.008% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 12.59 +/- 0.79 0.020% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 14.85 +/- 0.27 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 26.03 +/- 0.63 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 26.34 +/- 1.01 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 24.70 +/- 1.13 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 23.62 +/- 2.01 0.001% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 29.31 +/- 0.72 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 29.78 +/- 1.65 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 22.16 +/- 1.00 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 27.63 +/- 1.24 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 29.20 +/- 1.05 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.93, 2.93, 38.30 ppm): 2 diagonal assignments: * HB2 ASN 28 - HB2 ASN 28 (1.00) kept HB2 ASN 35 - HB2 ASN 35 (0.14) kept Peak 188 (2.73, 2.93, 38.30 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 99.4: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.975% * 99.4888% (1.00 10.00 5.38 99.40) = 100.000% kept T HB3 ASN 28 - HB2 ASN 35 8.76 +/- 0.67 0.007% * 0.3095% (0.31 10.00 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 28 7.59 +/- 0.48 0.016% * 0.0918% (0.92 1.00 0.02 7.13) = 0.000% HG2 GLN 30 - HB2 ASN 35 11.42 +/- 0.93 0.001% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 24.60 +/- 2.33 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 20.99 +/- 2.37 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 20.22 +/- 1.77 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 24.20 +/- 1.47 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 = 3.87, residual support = 99.4: * O T HA ASN 28 - HB3 ASN 28 2.41 +/- 0.07 99.813% * 99.4977% (1.00 10.00 3.87 99.40) = 100.000% kept HA THR 26 - HB3 ASN 28 6.99 +/- 0.15 0.173% * 0.0307% (0.31 1.00 0.02 0.15) = 0.000% HA ALA 34 - HB3 ASN 28 11.70 +/- 0.34 0.008% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 ASN 28 14.04 +/- 2.27 0.004% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 14.99 +/- 0.55 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 25.47 +/- 0.66 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 26.54 +/- 1.21 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 28.58 +/- 0.74 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 29.07 +/- 1.63 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.38, residual support = 99.4: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.987% * 99.2152% (1.00 10.00 5.38 99.40) = 100.000% kept T HB2 ASN 35 - HB3 ASN 28 8.76 +/- 0.67 0.007% * 0.4448% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 28 10.54 +/- 1.52 0.004% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 11.09 +/- 0.67 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 18.92 +/- 0.65 0.000% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 15.78 +/- 0.64 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 22.79 +/- 1.26 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 = 92.9: * O T HB2 GLU- 29 - HA GLU- 29 2.82 +/- 0.31 99.403% * 98.3644% (1.00 10.00 5.14 92.87) = 99.999% kept T HB2 GLU- 29 - HA GLN 32 7.92 +/- 0.31 0.218% * 0.2203% (0.22 10.00 0.02 0.27) = 0.000% T HB2 GLU- 29 - HA LYS+ 33 8.80 +/- 0.50 0.120% * 0.2698% (0.27 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.12 +/- 0.63 0.005% * 0.3692% (0.37 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 13.83 +/- 0.80 0.009% * 0.1013% (0.10 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 10.25 +/- 1.93 0.099% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 11.63 +/- 1.31 0.035% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 13.35 +/- 1.76 0.014% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 11.92 +/- 1.19 0.027% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 14.85 +/- 2.16 0.008% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 13.26 +/- 2.29 0.018% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 16.74 +/- 1.33 0.003% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 17.54 +/- 0.66 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 16.50 +/- 0.42 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 13.34 +/- 2.00 0.016% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 14.95 +/- 0.65 0.005% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 20.37 +/- 1.05 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 16.24 +/- 2.28 0.005% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 23.56 +/- 0.60 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 17.46 +/- 0.44 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 16.93 +/- 0.34 0.002% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 27.20 +/- 1.17 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 27.28 +/- 1.21 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 20.94 +/- 0.77 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 21.74 +/- 0.54 0.001% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 20.49 +/- 0.62 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 21.87 +/- 0.76 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 21.26 +/- 0.94 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 25.27 +/- 1.35 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 23.97 +/- 0.89 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 25.83 +/- 1.38 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 27.67 +/- 1.26 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 29.49 +/- 1.13 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.25 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.89, support = 4.68, residual support = 91.8: * O T HG3 GLU- 29 - HA GLU- 29 3.54 +/- 0.21 7.481% * 82.2242% (1.00 10.00 4.31 92.87) = 49.662% kept O HB3 GLU- 29 - HA GLU- 29 2.73 +/- 0.14 35.979% * 16.9366% (0.80 1.00 5.14 92.87) = 49.198% kept QB GLU- 36 - HA LYS+ 33 2.53 +/- 0.20 54.868% * 0.2569% (0.13 1.00 0.47 0.02) = 1.138% kept QB GLU- 36 - HA GLN 32 4.67 +/- 0.15 1.419% * 0.0090% (0.11 1.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - HA LYS+ 33 10.03 +/- 0.77 0.017% * 0.2255% (0.27 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 29 7.91 +/- 0.35 0.061% * 0.0400% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.79 +/- 0.25 0.065% * 0.0147% (0.18 1.00 0.02 0.27) = 0.000% HB3 GLU- 29 - HA LYS+ 33 8.47 +/- 0.70 0.044% * 0.0181% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 32 8.77 +/- 0.42 0.033% * 0.0184% (0.22 1.00 0.02 0.27) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.25 +/- 0.12 0.023% * 0.0164% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.94 +/- 0.21 0.008% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.75 +/- 0.24 0.001% * 0.0597% (0.72 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 15.60 +/- 0.91 0.001% * 0.0338% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 23.78 +/- 0.64 0.000% * 0.0778% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 19.11 +/- 1.07 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 20.97 +/- 0.95 0.000% * 0.0093% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 25.18 +/- 0.64 0.000% * 0.0174% (0.21 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 28.08 +/- 0.56 0.000% * 0.0213% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.62, residual support = 92.9: * O T HG2 GLU- 29 - HA GLU- 29 2.52 +/- 0.46 99.567% * 99.0116% (1.00 10.00 4.62 92.87) = 99.999% kept T HG2 GLU- 29 - HA LYS+ 33 8.87 +/- 0.88 0.191% * 0.2716% (0.27 10.00 0.02 0.02) = 0.001% T HG2 GLU- 29 - HA GLN 32 7.58 +/- 0.37 0.219% * 0.2218% (0.22 10.00 0.02 0.27) = 0.000% HB3 ASP- 86 - HA GLU- 29 15.04 +/- 0.52 0.004% * 0.0956% (0.96 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 15.11 +/- 0.43 0.004% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.21 +/- 0.36 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 16.27 +/- 0.89 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 14.20 +/- 1.00 0.006% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 18.98 +/- 0.45 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 16.40 +/- 0.90 0.002% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.23 +/- 0.45 0.001% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 25.19 +/- 0.59 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.22 +/- 0.33 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.12 +/- 0.40 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.96 +/- 0.74 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 23.20 +/- 0.70 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 24.51 +/- 0.77 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.80 +/- 0.61 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.24 +/- 0.96 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.62 +/- 0.41 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.50 +/- 0.88 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.11 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 5.14, residual support = 92.9: * O T HA GLU- 29 - HB2 GLU- 29 2.82 +/- 0.31 99.640% * 98.1508% (1.00 10.00 5.14 92.87) = 99.998% kept T HA LYS+ 33 - HB2 GLU- 29 8.80 +/- 0.50 0.120% * 0.9305% (0.95 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HB2 GLU- 29 7.92 +/- 0.31 0.219% * 0.4410% (0.45 10.00 0.02 0.27) = 0.001% HB2 SER 82 - HB2 GLU- 29 14.15 +/- 1.07 0.009% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLU- 29 14.36 +/- 0.92 0.008% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 16.10 +/- 0.73 0.004% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 22.43 +/- 1.25 0.001% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 21.37 +/- 0.96 0.001% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 29.43 +/- 1.04 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 27.10 +/- 1.80 0.000% * 0.0274% (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 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 = 0.887, support = 4.74, residual support = 92.9: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 87.211% * 15.8564% (0.80 1.00 4.78 92.87) = 56.605% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.50 +/- 0.31 12.785% * 82.9178% (1.00 10.00 4.70 92.87) = 43.395% kept QB GLU- 36 - HB2 GLU- 29 9.69 +/- 0.59 0.003% * 0.0404% (0.49 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - HB2 GLU- 29 13.94 +/- 1.18 0.000% * 0.3409% (0.41 10.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 23.13 +/- 1.04 0.000% * 0.7844% (0.95 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 17.49 +/- 0.36 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 = 4.2, residual support = 92.9: * O T HG2 GLU- 29 - HB2 GLU- 29 2.74 +/- 0.23 99.991% * 99.6674% (1.00 10.00 4.20 92.87) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 15.55 +/- 0.95 0.004% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 17.46 +/- 1.04 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 16.94 +/- 0.89 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 24.50 +/- 0.93 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 26.31 +/- 1.26 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 23.01 +/- 0.92 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 204 (4.00, 2.43, 36.74 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.62, residual support = 92.9: * O T HA GLU- 29 - HG2 GLU- 29 2.52 +/- 0.46 99.577% * 98.1508% (1.00 10.00 4.62 92.87) = 99.997% kept T HA LYS+ 33 - HG2 GLU- 29 8.87 +/- 0.88 0.191% * 0.9305% (0.95 10.00 0.02 0.02) = 0.002% T HA GLN 32 - HG2 GLU- 29 7.58 +/- 0.37 0.219% * 0.4410% (0.45 10.00 0.02 0.27) = 0.001% HA VAL 18 - HG2 GLU- 29 15.97 +/- 1.43 0.005% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 14.37 +/- 1.26 0.004% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 17.02 +/- 1.26 0.003% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 23.86 +/- 1.04 0.000% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 21.87 +/- 0.95 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 30.77 +/- 1.18 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 28.53 +/- 1.60 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.14 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 = 4.2, residual support = 92.9: * O T HB2 GLU- 29 - HG2 GLU- 29 2.74 +/- 0.23 99.976% * 99.5124% (1.00 10.00 4.20 92.87) = 100.000% kept QG GLU- 14 - HG2 GLU- 29 14.83 +/- 2.22 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG2 GLU- 29 13.86 +/- 1.70 0.009% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 GLU- 29 15.94 +/- 1.37 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 GLU- 29 17.28 +/- 0.95 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 GLU- 29 17.16 +/- 1.18 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 29 18.68 +/- 1.20 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 GLU- 29 20.67 +/- 1.19 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 24.98 +/- 0.83 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 27.67 +/- 1.48 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 28.31 +/- 1.73 0.000% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.36 A, kept. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 4.32, residual support = 92.9: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 95.432% * 55.3193% (1.00 10.00 4.31 92.87) = 96.313% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.92 +/- 0.10 4.563% * 44.2962% (0.80 10.00 4.44 92.87) = 3.687% kept T QB GLU- 36 - HG2 GLU- 29 9.38 +/- 0.68 0.005% * 0.2693% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 15.09 +/- 1.12 0.000% * 0.0227% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 17.56 +/- 0.74 0.000% * 0.0402% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 23.97 +/- 0.89 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 = 0.929, support = 4.83, residual support = 162.6: O T HG3 GLN 30 - HA GLN 30 2.51 +/- 0.38 57.000% * 46.1414% (0.87 10.00 4.63 162.60) = 53.495% kept * O T HB2 GLN 30 - HA GLN 30 2.60 +/- 0.09 42.983% * 53.1933% (1.00 10.00 5.06 162.60) = 46.505% kept QB GLU- 15 - HA GLN 30 10.25 +/- 1.31 0.013% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 20.12 +/- 0.74 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 30 15.80 +/- 1.00 0.001% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 16.45 +/- 1.02 0.001% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 14.07 +/- 0.67 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 22.99 +/- 0.98 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 24.63 +/- 0.79 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 28.31 +/- 0.44 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 26.49 +/- 1.10 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 5.24, residual support = 162.6: * O T HB3 GLN 30 - HA GLN 30 3.03 +/- 0.01 61.200% * 99.4599% (1.00 10.00 5.24 162.60) = 99.984% kept QB LYS+ 33 - HA GLN 30 3.32 +/- 0.45 38.784% * 0.0248% (0.25 1.00 0.02 0.02) = 0.016% HB3 LYS+ 38 - HA GLN 30 14.06 +/- 0.29 0.006% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 17.38 +/- 3.56 0.005% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 17.64 +/- 0.57 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 18.27 +/- 0.57 0.001% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 22.97 +/- 0.45 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 23.78 +/- 0.86 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 24.06 +/- 0.49 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 19.83 +/- 0.43 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 24.27 +/- 0.67 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 25.09 +/- 1.53 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 5.81, residual support = 162.6: * O T HG2 GLN 30 - HA GLN 30 3.19 +/- 0.42 99.415% * 99.8053% (1.00 10.00 5.81 162.60) = 99.999% kept HB3 ASN 28 - HA GLN 30 7.79 +/- 0.08 0.580% * 0.0921% (0.92 1.00 0.02 7.13) = 0.001% QE LYS+ 121 - HA GLN 30 22.17 +/- 2.38 0.002% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 19.91 +/- 1.30 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 5.06, residual support = 162.6: * O T HA GLN 30 - HB2 GLN 30 2.60 +/- 0.09 99.758% * 99.6678% (1.00 10.00 5.06 162.60) = 100.000% kept HB THR 39 - HB2 GLN 30 8.12 +/- 0.47 0.117% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 11.81 +/- 2.69 0.072% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 9.39 +/- 0.56 0.048% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 15.12 +/- 1.05 0.003% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 20.38 +/- 1.19 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 25.44 +/- 1.48 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 18.87 +/- 0.60 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 20.89 +/- 0.43 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 4.33, residual support = 162.6: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.557% * 98.9590% (1.00 10.00 4.33 162.60) = 100.000% kept QB LYS+ 33 - HB2 GLN 30 4.45 +/- 0.36 0.441% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 16.31 +/- 0.58 0.000% * 0.4068% (0.41 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 GLN 30 14.08 +/- 0.39 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 16.80 +/- 0.54 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 17.93 +/- 3.36 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 22.76 +/- 1.54 0.000% * 0.1527% (0.15 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 20.41 +/- 0.50 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 21.44 +/- 0.81 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 21.64 +/- 0.49 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 17.69 +/- 0.44 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 22.45 +/- 0.73 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 162.6: * O T HG2 GLN 30 - HB2 GLN 30 2.86 +/- 0.16 99.841% * 99.8053% (1.00 10.00 6.15 162.60) = 100.000% kept HB3 ASN 28 - HB2 GLN 30 8.48 +/- 0.24 0.156% * 0.0921% (0.92 1.00 0.02 7.13) = 0.000% QE LYS+ 121 - HB2 GLN 30 20.24 +/- 2.39 0.001% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 17.78 +/- 1.28 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.84, 1.89, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.24, residual support = 162.6: * O T HA GLN 30 - HB3 GLN 30 3.03 +/- 0.01 99.744% * 99.5115% (1.00 10.00 5.24 162.60) = 100.000% kept HB THR 39 - HB3 GLN 30 9.45 +/- 0.51 0.115% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 12.99 +/- 2.70 0.067% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 10.71 +/- 0.59 0.055% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 13.47 +/- 1.05 0.014% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 21.23 +/- 0.39 0.001% * 0.1743% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 20.10 +/- 1.06 0.001% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 17.87 +/- 0.52 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 25.01 +/- 1.46 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 4.33, residual support = 162.6: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 94.490% * 81.4469% (1.00 10.00 4.33 162.60) = 98.765% kept O HG3 GLN 30 - HB3 GLN 30 2.85 +/- 0.16 5.507% * 17.4769% (0.87 1.00 4.95 162.60) = 1.235% kept QB GLU- 15 - HB3 GLN 30 11.11 +/- 1.13 0.002% * 0.0143% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 30 16.06 +/- 0.88 0.000% * 0.0807% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 24.07 +/- 1.08 0.000% * 0.7065% (0.87 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 13.30 +/- 0.60 0.001% * 0.0143% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 16.66 +/- 0.99 0.000% * 0.0396% (0.49 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 17.33 +/- 0.73 0.000% * 0.0461% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 20.31 +/- 1.04 0.000% * 0.0752% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 23.03 +/- 0.71 0.000% * 0.0814% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 25.84 +/- 0.40 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 = 162.6: * O T HG2 GLN 30 - HB3 GLN 30 2.45 +/- 0.23 99.819% * 99.8053% (1.00 10.00 6.03 162.60) = 100.000% kept HB3 ASN 28 - HB3 GLN 30 7.16 +/- 0.22 0.180% * 0.0921% (0.92 1.00 0.02 7.13) = 0.000% QE LYS+ 121 - HB3 GLN 30 20.77 +/- 2.40 0.000% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 18.75 +/- 1.23 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 5.81, residual support = 162.6: * O T HA GLN 30 - HG2 GLN 30 3.19 +/- 0.42 99.579% * 99.6678% (1.00 10.00 5.81 162.60) = 100.000% kept QB SER 13 - HG2 GLN 30 11.80 +/- 2.68 0.258% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB THR 39 - HG2 GLN 30 10.78 +/- 0.52 0.088% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 14.41 +/- 0.92 0.015% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 11.65 +/- 0.59 0.053% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 20.38 +/- 1.41 0.002% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 25.44 +/- 1.67 0.001% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 19.23 +/- 0.72 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 21.50 +/- 0.82 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.04, 2.73, 33.78 ppm): 11 chemical-shift based assignments, quality = 0.876, support = 6.26, residual support = 162.6: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 94.635% * 46.1414% (0.87 10.00 6.27 162.60) = 93.868% kept * O T HB2 GLN 30 - HG2 GLN 30 2.86 +/- 0.16 5.362% * 53.1933% (1.00 10.00 6.15 162.60) = 6.132% kept T HB2 PRO 93 - HG2 GLN 30 18.01 +/- 0.98 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLN 30 10.58 +/- 1.03 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 12.58 +/- 0.74 0.001% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 18.09 +/- 0.94 0.000% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 16.92 +/- 1.38 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 21.92 +/- 1.30 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 27.08 +/- 0.73 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 24.05 +/- 1.02 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 24.14 +/- 1.26 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.54 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 = 162.6: * O T HB3 GLN 30 - HG2 GLN 30 2.45 +/- 0.23 99.064% * 99.4599% (1.00 10.00 6.03 162.60) = 100.000% kept QB LYS+ 33 - HG2 GLN 30 6.02 +/- 0.53 0.928% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 GLN 30 16.65 +/- 0.47 0.001% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 15.81 +/- 0.53 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 17.25 +/- 3.66 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 17.88 +/- 0.63 0.001% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 21.88 +/- 0.83 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 21.13 +/- 0.72 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 22.45 +/- 0.93 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 19.96 +/- 0.63 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 22.29 +/- 0.76 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 22.61 +/- 1.73 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 223 (2.73, 2.73, 33.78 ppm): 1 diagonal assignment: * HG2 GLN 30 - HG2 GLN 30 (1.00) kept Peak 224 (3.61, 3.61, 58.19 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (1.00) kept Peak 225 (1.33, 3.61, 58.19 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.5: * O T HB2 LEU 31 - HA LEU 31 3.01 +/- 0.01 99.659% * 99.2507% (1.00 10.00 6.00 232.48) = 100.000% kept HG LEU 98 - HA LEU 31 8.66 +/- 0.62 0.201% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 10.51 +/- 0.40 0.057% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 31 11.72 +/- 0.58 0.030% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 12.70 +/- 0.62 0.019% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 13.60 +/- 0.59 0.012% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 15.28 +/- 0.96 0.006% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 14.56 +/- 0.50 0.008% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 16.92 +/- 0.34 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 19.31 +/- 1.86 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 18.73 +/- 0.83 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 25.61 +/- 0.94 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.18 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.5: * O T HB3 LEU 31 - HA LEU 31 2.51 +/- 0.07 99.962% * 99.6763% (1.00 10.00 6.00 232.48) = 100.000% kept QG1 VAL 24 - HA LEU 31 10.36 +/- 1.03 0.025% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 11.93 +/- 0.15 0.009% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 20.20 +/- 1.02 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 15.67 +/- 0.50 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 16.27 +/- 0.41 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 20.83 +/- 1.65 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 26.94 +/- 1.28 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 = 5.95, residual support = 232.4: * O T HG LEU 31 - HA LEU 31 3.28 +/- 0.41 75.902% * 99.6594% (0.80 10.00 5.95 232.48) = 99.985% kept QG1 VAL 41 - HA LEU 31 4.26 +/- 0.25 19.325% * 0.0310% (0.25 1.00 0.02 0.02) = 0.008% QD2 LEU 73 - HA LEU 31 5.37 +/- 0.28 4.768% * 0.1149% (0.92 1.00 0.02 3.32) = 0.007% QD1 ILE 56 - HA LEU 31 18.08 +/- 0.41 0.003% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 19.95 +/- 1.36 0.002% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.14 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.81, residual support = 232.5: * T QD1 LEU 31 - HA LEU 31 3.54 +/- 0.17 100.000% *100.0000% (1.00 10.00 4.81 232.48) = 100.000% kept Distance limit 3.27 A violated in 0 structures by 0.28 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 232.5: * T QD2 LEU 31 - HA LEU 31 2.02 +/- 0.46 99.805% * 99.6345% (1.00 10.00 5.70 232.48) = 100.000% kept T QG2 VAL 43 - HA LEU 31 6.87 +/- 0.51 0.166% * 0.2484% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 83 - HA LEU 31 9.69 +/- 0.66 0.023% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 12.47 +/- 0.61 0.006% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 1 structures by 0.06 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.5: * O T HA LEU 31 - HB2 LEU 31 3.01 +/- 0.01 100.000% *100.0000% (1.00 10.00 6.00 232.48) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.33, 1.33, 40.94 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (1.00) kept Peak 232 (1.12, 1.33, 40.94 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.5: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.987% * 99.6763% (1.00 10.00 6.00 232.48) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 8.46 +/- 1.11 0.012% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 12.48 +/- 0.23 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 22.19 +/- 1.07 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 16.73 +/- 0.61 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 17.14 +/- 0.51 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 22.70 +/- 1.72 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 28.46 +/- 1.19 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 = 232.5: * O T HG LEU 31 - HB2 LEU 31 2.41 +/- 0.26 99.028% * 99.6594% (0.80 10.00 6.02 232.48) = 99.999% kept QD2 LEU 73 - HB2 LEU 31 6.74 +/- 0.43 0.253% * 0.1149% (0.92 1.00 0.02 3.32) = 0.000% QG1 VAL 41 - HB2 LEU 31 5.61 +/- 0.37 0.718% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 LEU 31 19.07 +/- 0.47 0.000% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 21.68 +/- 1.49 0.000% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 234 (0.00, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 232.5: * O T QD1 LEU 31 - HB2 LEU 31 2.61 +/- 0.22 100.000% *100.0000% (1.00 10.00 4.87 232.48) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.07, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.5: * O T QD2 LEU 31 - HB2 LEU 31 2.98 +/- 0.36 98.582% * 99.6345% (1.00 10.00 5.76 232.48) = 99.997% kept T QG2 VAL 43 - HB2 LEU 31 6.71 +/- 0.51 1.145% * 0.2484% (0.25 10.00 0.02 0.02) = 0.003% QG2 VAL 83 - HB2 LEU 31 8.51 +/- 0.61 0.242% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 11.87 +/- 0.77 0.031% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 236 (3.61, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.5: * O T HA LEU 31 - HB3 LEU 31 2.51 +/- 0.07 100.000% *100.0000% (1.00 10.00 6.00 232.48) = 100.000% kept Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.33, 1.12, 40.94 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.5: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.980% * 99.2507% (1.00 10.00 6.00 232.48) = 100.000% kept HG LEU 98 - HB3 LEU 31 7.99 +/- 0.92 0.015% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 10.83 +/- 0.47 0.002% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 11.84 +/- 0.71 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 13.12 +/- 0.63 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 13.47 +/- 0.66 0.001% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 13.77 +/- 0.43 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 16.66 +/- 1.10 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 15.66 +/- 0.30 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 20.38 +/- 2.01 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 19.11 +/- 0.93 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 25.59 +/- 1.25 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.12, 1.12, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (1.00) kept Peak 239 (0.79, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 232.4: * O T HG LEU 31 - HB3 LEU 31 2.88 +/- 0.21 87.463% * 98.0242% (0.80 10.00 6.01 232.48) = 99.986% kept T QD2 LEU 73 - HB3 LEU 31 6.72 +/- 0.63 0.713% * 1.1301% (0.92 10.00 0.02 3.32) = 0.009% QG1 VAL 41 - HB3 LEU 31 4.21 +/- 0.48 11.822% * 0.0305% (0.25 1.00 0.02 0.02) = 0.004% T HG3 LYS+ 121 - HB3 LEU 31 20.29 +/- 1.62 0.001% * 0.6931% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 31 18.62 +/- 0.57 0.001% * 0.1221% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 240 (0.00, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 232.5: * O T QD1 LEU 31 - HB3 LEU 31 2.17 +/- 0.20 100.000% *100.0000% (1.00 10.00 4.87 232.48) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 241 (0.07, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.5: * O T QD2 LEU 31 - HB3 LEU 31 2.79 +/- 0.16 99.278% * 99.6345% (1.00 10.00 5.76 232.48) = 99.998% kept T QG2 VAL 43 - HB3 LEU 31 6.67 +/- 0.56 0.594% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB3 LEU 31 8.94 +/- 0.66 0.110% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 11.79 +/- 0.68 0.018% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.95, residual support = 232.5: * O T HA LEU 31 - HG LEU 31 3.28 +/- 0.41 100.000% *100.0000% (0.80 10.00 5.95 232.48) = 100.000% kept Distance limit 3.83 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 = 232.5: * O T HB2 LEU 31 - HG LEU 31 2.41 +/- 0.26 99.828% * 99.2507% (0.80 10.00 6.02 232.48) = 100.000% kept HG LEU 98 - HG LEU 31 8.24 +/- 0.76 0.121% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 10.69 +/- 0.90 0.014% * 0.0958% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 11.46 +/- 0.74 0.011% * 0.0795% (0.64 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 13.50 +/- 0.99 0.006% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 13.22 +/- 0.91 0.007% * 0.0721% (0.58 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 12.04 +/- 0.51 0.007% * 0.0408% (0.33 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 15.62 +/- 1.02 0.002% * 0.0890% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 14.64 +/- 0.29 0.002% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 17.18 +/- 0.96 0.001% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 20.82 +/- 1.60 0.000% * 0.0642% (0.52 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 24.35 +/- 0.95 0.000% * 0.0984% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.12, 0.79, 27.16 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 232.5: * O T HB3 LEU 31 - HG LEU 31 2.88 +/- 0.21 99.435% * 99.4283% (0.80 10.00 6.01 232.48) = 100.000% kept QG1 VAL 24 - HG LEU 31 7.94 +/- 1.41 0.521% * 0.0446% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 11.23 +/- 0.51 0.033% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 21.49 +/- 1.69 0.001% * 0.2764% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 20.45 +/- 0.96 0.001% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 15.25 +/- 0.59 0.005% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 15.51 +/- 0.51 0.004% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 26.48 +/- 1.16 0.000% * 0.0563% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 245 (0.79, 0.79, 27.16 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (0.64) kept Peak 246 (0.00, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.99, residual support = 232.5: * O T QD1 LEU 31 - HG LEU 31 2.11 +/- 0.01 100.000% *100.0000% (0.80 10.00 4.99 232.48) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.07, 0.79, 27.16 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.88, residual support = 232.5: * O T QD2 LEU 31 - HG LEU 31 2.12 +/- 0.01 99.010% * 99.6345% (0.80 10.00 5.88 232.48) = 99.998% kept T QG2 VAL 43 - HG LEU 31 4.98 +/- 0.53 0.899% * 0.2484% (0.20 10.00 0.02 0.02) = 0.002% QG2 VAL 83 - HG LEU 31 7.17 +/- 0.68 0.083% * 0.0723% (0.58 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 10.36 +/- 0.71 0.008% * 0.0447% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 4.81, residual support = 232.5: * T HA LEU 31 - QD1 LEU 31 3.54 +/- 0.17 100.000% *100.0000% (1.00 10.00 4.81 232.48) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.5: * O T HB2 LEU 31 - QD1 LEU 31 2.61 +/- 0.22 97.937% * 99.2507% (1.00 10.00 4.87 232.48) = 99.999% kept HG LEU 98 - QD1 LEU 31 5.41 +/- 0.75 1.821% * 0.0522% (0.53 1.00 0.02 0.02) = 0.001% HB3 LEU 80 - QD1 LEU 31 9.05 +/- 0.74 0.064% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 9.53 +/- 0.62 0.047% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 31 10.30 +/- 0.57 0.031% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.78 +/- 0.67 0.027% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 9.68 +/- 0.39 0.042% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 12.92 +/- 0.87 0.008% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 11.26 +/- 0.22 0.017% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 13.97 +/- 0.84 0.005% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 17.01 +/- 1.50 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 19.42 +/- 1.07 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 250 (1.12, 0.00, 23.44 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.5: * O T HB3 LEU 31 - QD1 LEU 31 2.17 +/- 0.20 99.696% * 99.6763% (1.00 10.00 4.87 232.48) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 6.88 +/- 1.28 0.283% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 10.34 +/- 0.39 0.011% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 11.98 +/- 0.62 0.004% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 16.64 +/- 0.99 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 12.32 +/- 0.56 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 16.97 +/- 1.43 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 21.67 +/- 1.01 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 251 (0.79, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.99, residual support = 232.5: * O T HG LEU 31 - QD1 LEU 31 2.11 +/- 0.01 95.447% * 99.6594% (0.80 10.00 4.99 232.48) = 99.997% kept QD2 LEU 73 - QD1 LEU 31 5.07 +/- 1.00 1.155% * 0.1149% (0.92 1.00 0.02 3.32) = 0.001% QG1 VAL 41 - QD1 LEU 31 3.85 +/- 0.49 3.397% * 0.0310% (0.25 1.00 0.02 0.02) = 0.001% QD1 ILE 56 - QD1 LEU 31 14.10 +/- 0.51 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 16.02 +/- 1.24 0.001% * 0.0705% (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 252 (0.00, 0.00, 23.44 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 253 (0.07, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.4: * O T QD2 LEU 31 - QD1 LEU 31 2.07 +/- 0.06 93.742% * 99.6345% (1.00 10.00 4.62 232.48) = 99.984% kept T QG2 VAL 43 - QD1 LEU 31 3.66 +/- 0.59 5.908% * 0.2484% (0.25 10.00 0.02 0.02) = 0.016% QG2 VAL 83 - QD1 LEU 31 5.60 +/- 0.65 0.316% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - QD1 LEU 31 7.90 +/- 0.61 0.034% * 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 = 5.7, residual support = 232.5: * T HA LEU 31 - QD2 LEU 31 2.02 +/- 0.46 99.834% * 99.9324% (1.00 10.00 5.70 232.48) = 100.000% kept T HA LEU 31 - QG2 VAL 43 6.87 +/- 0.51 0.166% * 0.0676% (0.07 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.05 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.5: * O T HB2 LEU 31 - QD2 LEU 31 2.98 +/- 0.36 89.453% * 98.7715% (1.00 10.00 5.76 232.48) = 99.997% kept HG LEU 98 - QD2 LEU 31 6.27 +/- 0.65 1.631% * 0.0520% (0.53 1.00 0.02 0.02) = 0.001% T HB2 LEU 31 - QG2 VAL 43 6.71 +/- 0.51 1.029% * 0.0668% (0.07 10.00 0.02 0.02) = 0.001% T QB ALA 84 - QD2 LEU 31 10.45 +/- 0.66 0.053% * 0.4061% (0.41 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QG2 VAL 43 5.35 +/- 0.49 3.401% * 0.0054% (0.05 1.00 0.02 15.24) = 0.000% HB3 ASP- 44 - QD2 LEU 31 8.64 +/- 0.55 0.199% * 0.0791% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD2 LEU 31 9.40 +/- 0.62 0.106% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QG2 VAL 43 6.50 +/- 0.65 1.161% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 5.94 +/- 0.37 1.770% * 0.0035% (0.04 1.00 0.02 0.44) = 0.000% HG2 LYS+ 99 - QD2 LEU 31 10.36 +/- 0.78 0.069% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 10.53 +/- 0.45 0.057% * 0.0717% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 11.62 +/- 1.06 0.038% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 7.02 +/- 0.56 0.652% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 12.60 +/- 0.52 0.017% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 13.59 +/- 0.73 0.013% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 16.15 +/- 1.77 0.006% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 10.38 +/- 0.61 0.062% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 9.16 +/- 0.57 0.129% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 9.38 +/- 0.67 0.117% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 19.56 +/- 0.90 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 12.47 +/- 0.48 0.020% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 15.52 +/- 0.76 0.006% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.67 +/- 0.39 0.007% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 16.78 +/- 1.11 0.004% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 232.5: * O T HB3 LEU 31 - QD2 LEU 31 2.79 +/- 0.16 97.817% * 99.5873% (1.00 10.00 5.76 232.48) = 99.999% kept T HB3 LEU 31 - QG2 VAL 43 6.67 +/- 0.56 0.585% * 0.0674% (0.07 10.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD2 LEU 31 7.52 +/- 0.90 0.351% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 8.87 +/- 0.18 0.099% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 6.80 +/- 1.28 0.810% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 8.42 +/- 0.42 0.139% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 15.72 +/- 1.20 0.003% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 11.86 +/- 0.60 0.017% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 12.14 +/- 0.48 0.015% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 9.49 +/- 0.38 0.068% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 9.20 +/- 0.32 0.081% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 16.73 +/- 1.54 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 13.94 +/- 0.64 0.007% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 20.92 +/- 1.07 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 15.79 +/- 0.95 0.003% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 17.90 +/- 0.80 0.002% * 0.0038% (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 257 (0.79, 0.07, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 5.85, residual support = 231.3: * O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 77.553% * 94.8791% (0.80 10.00 5.88 232.48) = 99.490% kept QD2 LEU 73 - QD2 LEU 31 3.46 +/- 0.82 7.530% * 4.5497% (0.92 1.00 0.83 3.32) = 0.463% QD2 LEU 73 - QG2 VAL 43 4.41 +/- 1.63 11.971% * 0.2776% (0.06 1.00 0.75 7.90) = 0.045% QG1 VAL 41 - QD2 LEU 31 3.92 +/- 0.51 2.346% * 0.0295% (0.25 1.00 0.02 0.02) = 0.001% T HG LEU 31 - QG2 VAL 43 4.98 +/- 0.53 0.497% * 0.0642% (0.05 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.48 +/- 0.33 0.097% * 0.0020% (0.02 1.00 0.02 1.74) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.62 +/- 0.48 0.001% * 0.1182% (1.00 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.73 +/- 0.35 0.005% * 0.0080% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 15.90 +/- 1.34 0.000% * 0.0671% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 14.72 +/- 0.86 0.001% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.00, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.5: * O T QD1 LEU 31 - QD2 LEU 31 2.07 +/- 0.06 94.076% * 99.9324% (1.00 10.00 4.62 232.48) = 99.996% kept T QD1 LEU 31 - QG2 VAL 43 3.66 +/- 0.59 5.924% * 0.0676% (0.07 10.00 0.02 0.02) = 0.004% 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 = 0.667, support = 2.84, residual support = 37.9: * O T QB GLN 32 - HA GLN 32 2.41 +/- 0.10 71.295% * 43.0760% (0.69 10.00 2.96 42.77) = 87.329% kept T QB GLN 32 - HA GLU- 29 2.92 +/- 0.33 25.383% * 11.8076% (0.45 10.00 0.84 0.27) = 8.523% kept T QB GLN 32 - HA LYS+ 33 4.11 +/- 0.24 3.291% * 44.3282% (0.71 10.00 4.48 12.43) = 4.149% kept HB VAL 24 - HA GLU- 29 10.09 +/- 0.37 0.014% * 0.0278% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLN 32 12.57 +/- 0.83 0.004% * 0.0345% (0.55 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 13.00 +/- 0.68 0.003% * 0.0355% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 13.60 +/- 0.42 0.002% * 0.0427% (0.68 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 15.45 +/- 0.95 0.001% * 0.0409% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.61 +/- 0.37 0.001% * 0.0439% (0.70 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 14.05 +/- 2.23 0.003% * 0.0068% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 18.63 +/- 0.70 0.000% * 0.0398% (0.63 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 17.57 +/- 0.75 0.000% * 0.0224% (0.36 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 15.82 +/- 2.27 0.001% * 0.0043% (0.07 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 20.48 +/- 0.93 0.000% * 0.0259% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 17.38 +/- 2.25 0.001% * 0.0066% (0.11 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 27.40 +/- 0.52 0.000% * 0.0877% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 27.95 +/- 0.65 0.000% * 0.0852% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 30.51 +/- 2.30 0.000% * 0.0852% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 28.06 +/- 0.43 0.000% * 0.0555% (0.09 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 31.70 +/- 2.12 0.000% * 0.0877% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 29.71 +/- 2.22 0.000% * 0.0555% (0.09 10.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.675, support = 3.03, residual support = 38.1: * O T QG GLN 32 - HA GLN 32 2.38 +/- 0.19 77.432% * 42.5232% (0.69 10.00 3.05 42.77) = 86.997% kept T QG GLN 32 - HA LYS+ 33 4.82 +/- 1.06 6.450% * 43.7593% (0.71 10.00 4.32 12.43) = 7.457% kept T QG GLN 32 - HA GLU- 29 3.70 +/- 1.01 16.105% * 13.0321% (0.45 10.00 0.94 0.27) = 5.546% kept T HB2 GLU- 100 - HA GLN 32 12.66 +/- 0.82 0.004% * 0.1182% (0.19 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 13.76 +/- 0.86 0.002% * 0.1217% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 13.68 +/- 0.94 0.003% * 0.0240% (0.39 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 17.85 +/- 0.79 0.000% * 0.0769% (0.12 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.12 +/- 1.08 0.001% * 0.0369% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 18.72 +/- 0.95 0.000% * 0.0380% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.80 +/- 0.61 0.000% * 0.0258% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.62 +/- 0.41 0.000% * 0.0265% (0.43 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.23 +/- 0.45 0.000% * 0.0095% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.21 +/- 0.36 0.000% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 30.25 +/- 0.78 0.000% * 0.0866% (0.14 10.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.12 +/- 0.40 0.000% * 0.0168% (0.27 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.22 +/- 0.33 0.000% * 0.0097% (0.16 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 31.84 +/- 0.69 0.000% * 0.0548% (0.09 10.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.24 +/- 0.96 0.000% * 0.0097% (0.16 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.50 +/- 0.88 0.000% * 0.0095% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.96 +/- 0.74 0.000% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 30.42 +/- 0.88 0.000% * 0.0084% (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 = 0.723, support = 2.69, residual support = 34.8: * O T HA GLN 32 - QB GLN 32 2.41 +/- 0.10 71.312% * 37.3692% (0.69 10.00 2.96 42.77) = 80.183% kept T HA GLU- 29 - QB GLN 32 2.92 +/- 0.33 25.389% * 20.5492% (0.90 10.00 0.84 0.27) = 15.698% kept T HA LYS+ 33 - QB GLN 32 4.11 +/- 0.24 3.292% * 41.5756% (0.76 10.00 4.48 12.43) = 4.118% kept HA VAL 70 - QB GLN 32 12.52 +/- 0.68 0.004% * 0.0244% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB GLN 32 14.27 +/- 0.35 0.002% * 0.0502% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 14.94 +/- 0.69 0.001% * 0.0525% (0.97 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 26.61 +/- 1.49 0.000% * 0.2648% (0.49 10.00 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 20.15 +/- 0.55 0.000% * 0.0395% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 23.57 +/- 0.78 0.000% * 0.0502% (0.92 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 26.30 +/- 0.75 0.000% * 0.0244% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.11, 2.11, 27.95 ppm): 1 diagonal assignment: * QB GLN 32 - QB GLN 32 (1.00) kept Peak 265 (2.39, 2.11, 27.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.13, residual support = 42.8: * O T QG GLN 32 - QB GLN 32 2.11 +/- 0.03 99.997% * 99.7611% (1.00 10.00 3.13 42.77) = 100.000% kept QG GLU- 79 - QB GLN 32 14.51 +/- 1.10 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QB GLN 32 13.55 +/- 0.76 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 20.63 +/- 0.54 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 17.55 +/- 0.57 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 24.31 +/- 0.73 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 28.25 +/- 0.71 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.58 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 = 0.715, support = 2.93, residual support = 36.0: * O T HA GLN 32 - QG GLN 32 2.38 +/- 0.19 77.437% * 36.4908% (0.69 10.00 3.05 42.77) = 81.930% kept T HA GLU- 29 - QG GLN 32 3.70 +/- 1.01 16.106% * 22.4351% (0.90 10.00 0.94 0.27) = 10.477% kept T HA LYS+ 33 - QG GLN 32 4.82 +/- 1.06 6.451% * 40.5983% (0.76 10.00 4.32 12.43) = 7.593% kept HA VAL 70 - QG GLN 32 13.06 +/- 0.67 0.003% * 0.0238% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 14.90 +/- 1.51 0.001% * 0.0513% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 15.22 +/- 0.71 0.001% * 0.0490% (0.92 1.00 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 26.78 +/- 0.88 0.000% * 0.2382% (0.45 10.00 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 20.01 +/- 1.26 0.000% * 0.0386% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 24.19 +/- 1.14 0.000% * 0.0490% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 27.12 +/- 1.69 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 3.13, residual support = 42.8: * O T QB GLN 32 - QG GLN 32 2.11 +/- 0.03 99.992% * 99.6746% (1.00 10.00 3.13 42.77) = 100.000% kept HB VAL 24 - QG GLN 32 11.57 +/- 1.36 0.005% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG GLN 32 13.09 +/- 0.83 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 17.87 +/- 0.93 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 15.65 +/- 2.02 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 26.16 +/- 0.71 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 28.13 +/- 2.22 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.39, 2.39, 33.78 ppm): 1 diagonal assignment: * QG GLN 32 - QG GLN 32 (1.00) kept Peak 269 (4.01, 4.01, 59.34 ppm): 3 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (1.00) kept HA GLU- 29 - HA GLU- 29 (0.27) kept HA GLN 32 - HA GLN 32 (0.07) kept Peak 270 (1.86, 4.01, 59.34 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 6.42, residual support = 154.6: * O T QB LYS+ 33 - HA LYS+ 33 2.21 +/- 0.06 98.823% * 96.5845% (1.00 10.00 6.42 154.61) = 99.998% kept T QB LYS+ 33 - HA GLN 32 5.32 +/- 0.19 0.520% * 0.2484% (0.26 10.00 0.02 12.43) = 0.001% T QB LYS+ 33 - HA GLU- 29 6.25 +/- 0.43 0.206% * 0.2697% (0.28 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA GLU- 29 5.79 +/- 0.13 0.315% * 0.0067% (0.07 1.00 0.02 25.02) = 0.000% HB3 GLN 30 - HA LYS+ 33 8.06 +/- 0.26 0.044% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.84 +/- 0.12 0.013% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.50 +/- 0.11 0.066% * 0.0062% (0.06 1.00 0.02 1.78) = 0.000% T QB LYS+ 81 - HA GLU- 29 16.43 +/- 0.70 0.001% * 0.2602% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 21.72 +/- 0.58 0.000% * 0.9321% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.78 +/- 0.21 0.008% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 18.89 +/- 0.58 0.000% * 0.2397% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 16.69 +/- 0.72 0.001% * 0.0892% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 19.32 +/- 0.49 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 19.75 +/- 0.50 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 20.40 +/- 0.51 0.000% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 16.87 +/- 0.72 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.84 +/- 0.23 0.001% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 18.08 +/- 0.64 0.000% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 19.75 +/- 0.72 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 19.90 +/- 0.57 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 19.62 +/- 0.89 0.000% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 20.24 +/- 0.67 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 30.77 +/- 1.45 0.000% * 0.2408% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 21.70 +/- 0.72 0.000% * 0.0249% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 22.58 +/- 0.52 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 28.45 +/- 0.65 0.000% * 0.0957% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 26.54 +/- 0.50 0.000% * 0.0547% (0.57 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 29.57 +/- 1.35 0.000% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 24.42 +/- 0.64 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 29.30 +/- 1.49 0.000% * 0.0672% (0.07 10.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 25.17 +/- 1.67 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 29.84 +/- 1.62 0.000% * 0.0619% (0.06 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 25.60 +/- 0.74 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 27.90 +/- 1.53 0.000% * 0.0260% (0.27 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 25.89 +/- 0.44 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 26.06 +/- 0.64 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 29.41 +/- 1.45 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 27.64 +/- 0.89 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 26.60 +/- 1.71 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 25.41 +/- 1.12 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 25.83 +/- 1.21 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 28.90 +/- 1.47 0.000% * 0.0067% (0.07 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 = 6.23, residual support = 154.6: * O T HG3 LYS+ 33 - HA LYS+ 33 3.09 +/- 0.21 94.385% * 94.7097% (1.00 10.00 6.23 154.61) = 99.985% kept T HG3 LYS+ 33 - HA GLU- 29 7.87 +/- 1.91 2.558% * 0.2644% (0.28 10.00 0.02 0.02) = 0.008% T HG3 LYS+ 33 - HA GLN 32 6.35 +/- 0.83 2.534% * 0.2436% (0.26 10.00 0.02 12.43) = 0.007% HB3 LEU 73 - HA LYS+ 33 11.77 +/- 0.44 0.033% * 0.0914% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 18.63 +/- 1.51 0.003% * 0.8959% (0.95 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.18 +/- 0.46 0.078% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 12.70 +/- 0.40 0.020% * 0.0939% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.59 +/- 0.41 0.037% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 9.74 +/- 0.59 0.115% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 33 14.17 +/- 2.57 0.019% * 0.0758% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 16.31 +/- 1.49 0.006% * 0.2304% (0.24 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 20.64 +/- 0.98 0.001% * 0.9387% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 11.60 +/- 0.29 0.035% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 21.09 +/- 0.69 0.001% * 0.7584% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 12.94 +/- 0.57 0.018% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 19.28 +/- 0.89 0.002% * 0.1950% (0.21 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 20.79 +/- 1.36 0.001% * 0.2501% (0.26 10.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 13.00 +/- 0.51 0.019% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 14.55 +/- 0.34 0.009% * 0.0262% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 13.92 +/- 0.65 0.013% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 15.93 +/- 2.41 0.008% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 21.82 +/- 0.89 0.001% * 0.2117% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 23.04 +/- 0.97 0.001% * 0.2621% (0.28 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 22.97 +/- 0.91 0.001% * 0.2414% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 11.93 +/- 0.90 0.036% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 17.26 +/- 0.53 0.003% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 17.38 +/- 2.44 0.004% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 13.35 +/- 0.73 0.016% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 15.03 +/- 0.47 0.008% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 15.44 +/- 0.40 0.007% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 14.77 +/- 0.71 0.009% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 19.32 +/- 0.43 0.002% * 0.0211% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 18.53 +/- 0.55 0.002% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 17.15 +/- 0.34 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 16.80 +/- 0.38 0.004% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 15.86 +/- 0.64 0.006% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 24.23 +/- 0.81 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 25.13 +/- 2.44 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 32.07 +/- 0.52 0.000% * 0.0849% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 22.90 +/- 0.78 0.001% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 23.27 +/- 0.85 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 25.05 +/- 2.36 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 31.86 +/- 0.55 0.000% * 0.0218% (0.23 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 32.43 +/- 0.33 0.000% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 27.95 +/- 2.29 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.05 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 154.6: * T QD LYS+ 33 - HA LYS+ 33 3.31 +/- 0.72 96.523% * 97.7340% (1.00 10.00 5.00 154.61) = 99.990% kept T QD LYS+ 33 - HA GLU- 29 7.15 +/- 1.88 1.797% * 0.2729% (0.28 10.00 0.02 0.02) = 0.005% T QD LYS+ 33 - HA GLN 32 6.68 +/- 1.32 1.647% * 0.2513% (0.26 10.00 0.02 12.43) = 0.004% HD2 LYS+ 74 - HA LYS+ 33 18.05 +/- 0.70 0.006% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 21.29 +/- 0.46 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 16.50 +/- 0.41 0.010% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 33.04 +/- 0.49 0.000% * 0.8765% (0.90 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 17.73 +/- 0.70 0.007% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 25.40 +/- 1.62 0.001% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 20.82 +/- 0.48 0.002% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 31.87 +/- 0.66 0.000% * 0.2254% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 21.65 +/- 0.55 0.002% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 32.89 +/- 0.47 0.000% * 0.2447% (0.25 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 26.90 +/- 1.75 0.001% * 0.0251% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 29.57 +/- 1.55 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 30.77 +/- 1.42 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 29.07 +/- 1.67 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 30.62 +/- 1.51 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.15 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.786, support = 5.1, residual support = 118.7: * T QE LYS+ 33 - HA LYS+ 33 3.69 +/- 0.69 27.161% * 60.1059% (1.00 10.00 5.66 154.61) = 73.438% kept T HB2 ASN 28 - HA GLU- 29 3.85 +/- 0.20 18.375% * 16.4486% (0.27 10.00 4.78 31.47) = 13.596% kept T HB2 ASN 35 - HA GLN 32 3.26 +/- 0.62 49.710% * 5.2727% (0.09 10.00 2.30 7.40) = 11.790% kept T HB2 ASN 35 - HA LYS+ 33 5.67 +/- 0.28 1.613% * 15.8814% (0.34 10.00 1.55 0.65) = 1.152% kept T QE LYS+ 33 - HA GLU- 29 7.34 +/- 1.83 1.458% * 0.1678% (0.28 10.00 0.02 0.02) = 0.011% T QE LYS+ 33 - HA GLN 32 6.91 +/- 1.23 0.861% * 0.1546% (0.26 10.00 0.02 12.43) = 0.006% T HB2 ASN 28 - HA GLN 32 6.93 +/- 0.45 0.605% * 0.1515% (0.25 10.00 0.02 0.02) = 0.004% T HB2 ASN 28 - HA LYS+ 33 10.24 +/- 0.36 0.052% * 0.5892% (0.98 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA GLU- 29 8.68 +/- 0.66 0.124% * 0.0572% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 19.40 +/- 1.28 0.001% * 0.5390% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 12.95 +/- 1.08 0.016% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 21.25 +/- 1.30 0.001% * 0.1505% (0.25 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 16.83 +/- 0.76 0.003% * 0.0374% (0.06 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 21.50 +/- 1.19 0.001% * 0.1386% (0.23 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 21.36 +/- 0.66 0.001% * 0.1338% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 15.15 +/- 0.42 0.005% * 0.0115% (0.19 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 19.11 +/- 0.44 0.001% * 0.0413% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 15.42 +/- 0.42 0.004% * 0.0106% (0.18 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 19.88 +/- 0.58 0.001% * 0.0344% (0.06 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 15.83 +/- 1.29 0.005% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 20.44 +/- 0.80 0.001% * 0.0109% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 25.32 +/- 0.59 0.000% * 0.0389% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 18.84 +/- 1.04 0.002% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 23.50 +/- 0.51 0.000% * 0.0100% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 275 (4.01, 1.86, 32.27 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.42, residual support = 154.6: * O T HA LYS+ 33 - QB LYS+ 33 2.21 +/- 0.06 98.850% * 98.1731% (1.00 10.00 6.42 154.61) = 99.996% kept T HA GLU- 29 - QB LYS+ 33 6.25 +/- 0.43 0.206% * 0.9474% (0.97 10.00 0.02 0.02) = 0.002% T HA GLN 32 - QB LYS+ 33 5.32 +/- 0.19 0.520% * 0.2730% (0.28 10.00 0.02 12.43) = 0.001% HB2 SER 37 - QB LYS+ 33 5.79 +/- 0.55 0.392% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB LYS+ 33 8.99 +/- 0.61 0.025% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 11.08 +/- 0.42 0.007% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 17.71 +/- 0.74 0.000% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 25.58 +/- 1.37 0.000% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 23.48 +/- 0.69 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 23.12 +/- 0.61 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 21.88 +/- 0.38 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 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 = 154.6: * O T HG3 LYS+ 33 - QB LYS+ 33 2.47 +/- 0.10 99.853% * 96.3761% (1.00 10.00 6.18 154.61) = 100.000% kept T QB LEU 98 - QB LYS+ 33 10.31 +/- 0.45 0.020% * 0.5071% (0.53 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 33 8.57 +/- 0.46 0.061% * 0.0930% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 9.99 +/- 0.37 0.024% * 0.0955% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 33 11.33 +/- 2.12 0.024% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 16.56 +/- 0.87 0.001% * 0.9552% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 17.27 +/- 1.35 0.001% * 0.9117% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 18.27 +/- 0.59 0.001% * 0.7717% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 12.01 +/- 0.65 0.008% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 13.40 +/- 0.51 0.004% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 15.38 +/- 0.53 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 16.37 +/- 0.40 0.001% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 20.03 +/- 0.74 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 21.71 +/- 2.19 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 27.09 +/- 0.50 0.000% * 0.0864% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 154.6: * O T QD LYS+ 33 - QB LYS+ 33 2.31 +/- 0.29 99.996% * 97.3258% (1.00 10.00 5.05 154.61) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 14.23 +/- 0.66 0.003% * 0.5510% (0.57 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 21.75 +/- 1.33 0.000% * 0.9733% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 17.36 +/- 0.44 0.001% * 0.0844% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 28.28 +/- 0.44 0.000% * 0.8728% (0.90 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 25.51 +/- 1.29 0.000% * 0.1926% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 154.6: * T QE LYS+ 33 - QB LYS+ 33 2.62 +/- 0.67 98.987% * 98.6189% (1.00 10.00 5.62 154.61) = 99.999% kept HB2 ASN 35 - QB LYS+ 33 6.54 +/- 0.47 0.818% * 0.0336% (0.34 1.00 0.02 0.65) = 0.000% HB2 ASN 28 - QB LYS+ 33 8.93 +/- 0.34 0.140% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 15.58 +/- 1.21 0.007% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QB LYS+ 33 11.02 +/- 0.68 0.041% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 17.39 +/- 0.58 0.002% * 0.2196% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 16.52 +/- 0.41 0.003% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 21.02 +/- 0.51 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 287 (4.01, 1.38, 25.23 ppm): 44 chemical-shift based assignments, quality = 0.991, support = 6.18, residual support = 153.3: * O T HA LYS+ 33 - HG3 LYS+ 33 3.09 +/- 0.21 81.704% * 74.2013% (1.00 10.00 6.23 154.61) = 99.138% kept T HA GLN 32 - HG3 LYS+ 33 6.35 +/- 0.83 2.454% * 20.6307% (0.28 10.00 4.42 12.43) = 0.828% T HA GLU- 29 - HG3 LYS+ 33 7.87 +/- 1.91 2.546% * 0.7161% (0.97 10.00 0.02 0.02) = 0.030% HB2 SER 37 - HG3 LYS+ 33 5.59 +/- 2.28 12.774% * 0.0165% (0.22 1.00 0.02 0.02) = 0.003% HA VAL 18 - HG3 LYS+ 65 8.37 +/- 1.06 0.271% * 0.0606% (0.82 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 33 9.48 +/- 1.72 0.140% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 12.68 +/- 0.51 0.019% * 0.0702% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 12.93 +/- 0.78 0.019% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 18.63 +/- 1.51 0.002% * 0.3686% (0.50 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 20.64 +/- 0.98 0.001% * 0.6408% (0.86 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 14.19 +/- 1.28 0.010% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 16.31 +/- 1.49 0.006% * 0.1025% (0.14 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 20.79 +/- 1.36 0.001% * 0.3557% (0.48 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 21.09 +/- 0.69 0.001% * 0.4715% (0.64 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 14.38 +/- 0.60 0.009% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 21.82 +/- 0.89 0.001% * 0.4550% (0.61 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 23.04 +/- 0.97 0.001% * 0.6184% (0.83 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 14.77 +/- 0.35 0.007% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 15.49 +/- 1.48 0.006% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 19.28 +/- 0.89 0.001% * 0.1311% (0.18 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 17.08 +/- 0.74 0.003% * 0.0446% (0.60 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.11 +/- 0.92 0.002% * 0.0728% (0.10 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 20.53 +/- 1.95 0.002% * 0.0665% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 15.04 +/- 0.46 0.007% * 0.0146% (0.20 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 22.97 +/- 0.91 0.001% * 0.1782% (0.24 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 20.55 +/- 0.72 0.001% * 0.0423% (0.57 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 18.62 +/- 1.17 0.002% * 0.0143% (0.19 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 17.87 +/- 1.79 0.003% * 0.0082% (0.11 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 21.72 +/- 1.50 0.001% * 0.0337% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 22.25 +/- 1.21 0.001% * 0.0349% (0.47 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 23.12 +/- 1.28 0.001% * 0.0331% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 25.97 +/- 1.23 0.000% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.40 +/- 0.66 0.001% * 0.0248% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 20.24 +/- 1.14 0.001% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 23.56 +/- 1.38 0.000% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 20.55 +/- 0.60 0.001% * 0.0105% (0.14 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 26.47 +/- 1.25 0.000% * 0.0390% (0.53 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 20.97 +/- 2.02 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 24.89 +/- 1.28 0.000% * 0.0229% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 28.43 +/- 1.04 0.000% * 0.0575% (0.77 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 28.62 +/- 0.99 0.000% * 0.0198% (0.27 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.72 +/- 0.82 0.000% * 0.0194% (0.26 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.95 +/- 1.67 0.000% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.08 +/- 1.32 0.000% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.835, support = 6.08, residual support = 146.9: * O T QB LYS+ 33 - HG3 LYS+ 33 2.47 +/- 0.10 45.163% * 60.0127% (1.00 10.00 6.18 154.61) = 58.559% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.40 +/- 0.05 53.167% * 36.0742% (0.60 10.00 5.94 136.06) = 41.439% kept HB ILE 103 - HG3 LYS+ 106 5.27 +/- 0.53 0.583% * 0.0361% (0.60 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 106 5.26 +/- 0.26 0.507% * 0.0374% (0.62 1.00 0.02 19.60) = 0.000% HB ILE 103 - HG3 LYS+ 102 6.25 +/- 0.75 0.301% * 0.0282% (0.47 1.00 0.02 22.58) = 0.000% HB3 GLN 30 - HG3 LYS+ 33 7.14 +/- 1.45 0.217% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 11.36 +/- 0.96 0.006% * 0.2820% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 9.71 +/- 1.33 0.020% * 0.0478% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 10.26 +/- 1.56 0.013% * 0.0247% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 16.56 +/- 0.87 0.001% * 0.5182% (0.86 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 18.89 +/- 0.76 0.000% * 0.5677% (0.95 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 17.27 +/- 1.35 0.000% * 0.2981% (0.50 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 18.51 +/- 0.70 0.000% * 0.4902% (0.82 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 12.26 +/- 1.24 0.004% * 0.0292% (0.49 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 18.27 +/- 0.59 0.000% * 0.3814% (0.64 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 14.89 +/- 1.72 0.001% * 0.0554% (0.92 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 12.63 +/- 1.98 0.004% * 0.0123% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 12.81 +/- 1.06 0.003% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 16.90 +/- 2.38 0.001% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 15.35 +/- 1.41 0.001% * 0.0293% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 14.44 +/- 0.41 0.001% * 0.0216% (0.36 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 17.40 +/- 0.85 0.000% * 0.0508% (0.85 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 17.45 +/- 0.61 0.000% * 0.0378% (0.63 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 19.23 +/- 1.07 0.000% * 0.0588% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 19.03 +/- 0.75 0.000% * 0.0568% (0.95 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 13.89 +/- 0.78 0.001% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 19.64 +/- 1.95 0.000% * 0.0352% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 19.37 +/- 0.62 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 21.37 +/- 1.68 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 17.99 +/- 0.50 0.000% * 0.0157% (0.26 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.77 +/- 1.02 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.79 +/- 0.62 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 21.43 +/- 1.05 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.42 +/- 1.41 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 21.94 +/- 2.20 0.000% * 0.0275% (0.46 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 17.87 +/- 0.76 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 23.85 +/- 0.75 0.000% * 0.0490% (0.82 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 20.05 +/- 1.54 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 22.11 +/- 0.96 0.000% * 0.0213% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 23.31 +/- 0.97 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 25.82 +/- 1.01 0.000% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 19.21 +/- 1.37 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 24.76 +/- 0.60 0.000% * 0.0340% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 27.61 +/- 1.52 0.000% * 0.0595% (0.99 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 27.65 +/- 1.29 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 24.91 +/- 1.25 0.000% * 0.0295% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 27.69 +/- 1.18 0.000% * 0.0514% (0.86 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 23.37 +/- 2.29 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 21.91 +/- 1.53 0.000% * 0.0080% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 24.56 +/- 0.83 0.000% * 0.0169% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 22.44 +/- 1.71 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 31.08 +/- 1.14 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 23.56 +/- 1.59 0.000% * 0.0046% (0.08 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 26.31 +/- 1.13 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.10 +/- 1.58 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 27.80 +/- 1.63 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.67 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 = 154.6: * O T QD LYS+ 33 - HG3 LYS+ 33 2.35 +/- 0.17 99.937% * 94.8130% (1.00 10.00 4.55 154.61) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 9.41 +/- 1.36 0.044% * 0.0710% (0.75 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 14.50 +/- 0.61 0.002% * 0.5403% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 16.22 +/- 2.09 0.001% * 0.8188% (0.86 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 12.94 +/- 1.63 0.005% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 18.40 +/- 1.41 0.001% * 0.4710% (0.50 10.00 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 14.38 +/- 1.18 0.002% * 0.0819% (0.86 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 23.43 +/- 1.22 0.000% * 0.7343% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 15.76 +/- 0.43 0.001% * 0.0523% (0.55 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 15.03 +/- 0.98 0.002% * 0.0341% (0.36 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 16.34 +/- 0.96 0.001% * 0.0537% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 17.35 +/- 1.09 0.001% * 0.0602% (0.64 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 24.77 +/- 1.75 0.000% * 0.4224% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 19.61 +/- 0.49 0.000% * 0.0822% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 31.53 +/- 0.67 0.000% * 0.8503% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 23.73 +/- 2.38 0.000% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 17.73 +/- 1.75 0.001% * 0.0162% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 22.06 +/- 1.80 0.000% * 0.0471% (0.50 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 23.28 +/- 0.66 0.000% * 0.0409% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 22.17 +/- 1.00 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 22.37 +/- 1.03 0.000% * 0.0119% (0.13 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 28.87 +/- 1.46 0.000% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 32.12 +/- 1.22 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.06 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.873, support = 4.67, residual support = 159.5: O T QE LYS+ 65 - HG3 LYS+ 65 2.48 +/- 0.50 62.216% * 42.3520% (0.77 10.00 4.28 163.36) = 56.241% kept * O T QE LYS+ 33 - HG3 LYS+ 33 2.86 +/- 0.63 37.491% * 54.6859% (1.00 10.00 5.17 154.61) = 43.759% kept HB2 ASN 35 - HG3 LYS+ 33 7.24 +/- 0.63 0.200% * 0.0187% (0.34 1.00 0.02 0.65) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.77 +/- 1.90 0.058% * 0.0536% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 16.55 +/- 2.05 0.001% * 0.4722% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.47 +/- 1.32 0.001% * 0.4904% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 18.72 +/- 1.53 0.001% * 0.2717% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 19.84 +/- 0.91 0.000% * 0.3116% (0.57 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 19.79 +/- 1.18 0.000% * 0.3475% (0.64 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 11.52 +/- 2.46 0.010% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 13.78 +/- 0.65 0.003% * 0.0239% (0.44 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 20.17 +/- 1.73 0.001% * 0.1217% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 14.00 +/- 1.49 0.006% * 0.0093% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 13.62 +/- 1.54 0.007% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.94 +/- 1.36 0.001% * 0.0376% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 16.85 +/- 1.10 0.001% * 0.0187% (0.34 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 20.01 +/- 0.77 0.000% * 0.0774% (0.14 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 20.58 +/- 1.39 0.000% * 0.1051% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.32 +/- 1.19 0.000% * 0.2436% (0.45 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 19.79 +/- 1.26 0.001% * 0.0266% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 20.44 +/- 0.91 0.000% * 0.0341% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 18.27 +/- 1.03 0.001% * 0.0119% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.20 +/- 1.73 0.000% * 0.0354% (0.65 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 26.31 +/- 0.79 0.000% * 0.0605% (0.11 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 21.89 +/- 0.83 0.000% * 0.0225% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.44 +/- 0.99 0.000% * 0.0463% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 18.56 +/- 1.14 0.001% * 0.0054% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 23.79 +/- 1.34 0.000% * 0.0305% (0.56 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 18.53 +/- 1.96 0.001% * 0.0042% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.33 +/- 1.00 0.000% * 0.0161% (0.29 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 25.75 +/- 0.87 0.000% * 0.0324% (0.59 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.76 +/- 0.94 0.000% * 0.0176% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 4.99, residual support = 154.6: * T HA LYS+ 33 - QD LYS+ 33 3.31 +/- 0.72 83.224% * 96.0049% (1.00 10.00 5.00 154.61) = 99.971% kept T HA GLU- 29 - QD LYS+ 33 7.15 +/- 1.88 1.687% * 0.9265% (0.97 10.00 0.02 0.02) = 0.020% T HA GLN 32 - QD LYS+ 33 6.68 +/- 1.32 1.447% * 0.2669% (0.28 10.00 0.02 12.43) = 0.005% HB2 SER 37 - QD LYS+ 33 5.91 +/- 1.46 12.740% * 0.0214% (0.22 1.00 0.02 0.02) = 0.003% HA VAL 70 - QD LYS+ 33 9.26 +/- 1.80 0.643% * 0.0833% (0.87 1.00 0.02 0.02) = 0.001% HA VAL 18 - QD LYS+ 33 11.20 +/- 1.32 0.138% * 0.0908% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 LYS+ 111 11.60 +/- 0.60 0.072% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 12.96 +/- 1.62 0.036% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 18.85 +/- 1.62 0.003% * 0.0861% (0.90 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 33.04 +/- 0.49 0.000% * 0.8603% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 32.89 +/- 0.47 0.000% * 0.8303% (0.86 10.00 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 23.76 +/- 1.64 0.001% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 20.72 +/- 1.51 0.002% * 0.0453% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 22.87 +/- 0.46 0.001% * 0.0814% (0.85 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 20.36 +/- 0.73 0.002% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 24.71 +/- 0.75 0.001% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 23.69 +/- 0.94 0.001% * 0.0505% (0.53 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 31.87 +/- 0.66 0.000% * 0.2392% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 23.14 +/- 0.90 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 28.15 +/- 0.54 0.000% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 26.19 +/- 1.61 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 32.32 +/- 0.71 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 = 154.6: * O T QB LYS+ 33 - QD LYS+ 33 2.31 +/- 0.29 99.393% * 94.1852% (1.00 10.00 5.05 154.61) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.83 +/- 0.82 0.306% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 9.73 +/- 1.53 0.228% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 13.37 +/- 2.14 0.004% * 0.8694% (0.92 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 16.22 +/- 1.77 0.002% * 0.8145% (0.86 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.31 +/- 0.54 0.019% * 0.0478% (0.51 1.00 0.02 2.30) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 11.24 +/- 0.66 0.009% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 10.54 +/- 0.64 0.014% * 0.0387% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 11.12 +/- 1.71 0.020% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 15.12 +/- 0.77 0.002% * 0.0827% (0.88 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 18.84 +/- 0.80 0.000% * 0.2105% (0.22 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 24.75 +/- 1.42 0.000% * 0.9090% (0.97 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 17.92 +/- 0.64 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 26.66 +/- 2.38 0.000% * 0.7791% (0.83 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 18.14 +/- 0.93 0.001% * 0.0837% (0.89 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 18.45 +/- 0.72 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 21.40 +/- 2.47 0.000% * 0.2349% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 18.32 +/- 1.13 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 19.47 +/- 1.28 0.000% * 0.0909% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 28.28 +/- 0.44 0.000% * 0.8440% (0.90 10.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 19.39 +/- 0.92 0.000% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 23.74 +/- 0.74 0.000% * 0.0815% (0.86 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 25.34 +/- 0.85 0.000% * 0.0934% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 22.55 +/- 1.03 0.000% * 0.0533% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 24.14 +/- 0.93 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 26.42 +/- 1.49 0.000% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 27.87 +/- 0.46 0.000% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 31.15 +/- 0.69 0.000% * 0.0347% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 296 (1.38, 1.63, 29.57 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 154.6: * O T HG3 LYS+ 33 - QD LYS+ 33 2.35 +/- 0.17 99.742% * 93.1714% (1.00 10.00 4.55 154.61) = 100.000% kept HB2 LYS+ 112 - HD3 LYS+ 111 7.40 +/- 0.63 0.139% * 0.0749% (0.80 1.00 0.02 24.83) = 0.000% QB ALA 12 - QD LYS+ 33 10.76 +/- 2.45 0.044% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 33 9.48 +/- 0.66 0.028% * 0.0899% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 14.50 +/- 0.61 0.002% * 0.6686% (0.72 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 10.76 +/- 1.11 0.015% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 16.22 +/- 2.09 0.001% * 0.9235% (0.99 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 14.38 +/- 1.59 0.003% * 0.2082% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 18.40 +/- 1.41 0.001% * 0.8814% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 11.51 +/- 0.63 0.008% * 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 11.90 +/- 0.74 0.007% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 23.43 +/- 1.22 0.000% * 0.8275% (0.89 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 13.92 +/- 0.78 0.003% * 0.0259% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 24.77 +/- 1.75 0.000% * 0.7898% (0.85 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.33 +/- 0.73 0.003% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 20.72 +/- 0.40 0.000% * 0.0828% (0.89 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 31.53 +/- 0.67 0.000% * 0.8349% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 17.31 +/- 1.00 0.001% * 0.0207% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 16.48 +/- 1.26 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 20.21 +/- 0.50 0.000% * 0.0439% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 17.82 +/- 0.59 0.001% * 0.0186% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 24.28 +/- 0.84 0.000% * 0.0806% (0.86 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 20.72 +/- 0.92 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 22.23 +/- 2.34 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 27.52 +/- 1.17 0.000% * 0.0836% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 22.18 +/- 0.58 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 20.70 +/- 0.68 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 31.78 +/- 1.84 0.000% * 0.0669% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 24.54 +/- 1.26 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.06 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 = 4.23, residual support = 154.6: * O T QE LYS+ 33 - QD LYS+ 33 2.09 +/- 0.03 99.912% * 96.5704% (1.00 10.00 4.23 154.61) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 7.85 +/- 1.01 0.057% * 0.0329% (0.34 1.00 0.02 0.65) = 0.000% HB2 ASN 28 - QD LYS+ 33 10.08 +/- 1.81 0.018% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 15.22 +/- 1.96 0.001% * 0.8661% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 10.77 +/- 2.36 0.011% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.45 +/- 1.23 0.000% * 0.7761% (0.80 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 18.11 +/- 1.02 0.000% * 0.2150% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 17.87 +/- 1.11 0.000% * 0.0663% (0.69 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 29.41 +/- 1.17 0.000% * 0.8654% (0.90 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 23.37 +/- 0.80 0.000% * 0.1927% (0.20 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 21.74 +/- 0.96 0.000% * 0.0625% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 22.88 +/- 0.61 0.000% * 0.0594% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 23.41 +/- 1.02 0.000% * 0.0560% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 31.42 +/- 0.50 0.000% * 0.0848% (0.88 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 31.53 +/- 1.11 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 28.19 +/- 1.09 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 299 (4.01, 2.92, 42.01 ppm): 33 chemical-shift based assignments, quality = 0.999, support = 5.66, residual support = 154.5: * T HA LYS+ 33 - QE LYS+ 33 3.69 +/- 0.69 64.578% * 96.5928% (1.00 10.00 5.66 154.61) = 99.923% kept T HA GLU- 29 - QE LYS+ 33 7.34 +/- 1.83 3.866% * 0.9322% (0.97 10.00 0.02 0.02) = 0.058% HB2 SER 37 - QE LYS+ 33 5.99 +/- 2.00 25.734% * 0.0215% (0.22 1.00 0.02 0.02) = 0.009% T HA GLN 32 - QE LYS+ 33 6.91 +/- 1.23 1.977% * 0.2686% (0.28 10.00 0.02 12.43) = 0.009% HA VAL 18 - QE LYS+ 65 8.15 +/- 1.24 1.317% * 0.0470% (0.49 1.00 0.02 0.02) = 0.001% HA VAL 70 - QE LYS+ 33 9.70 +/- 1.99 0.463% * 0.0838% (0.87 1.00 0.02 0.02) = 0.001% HA VAL 18 - QE LYS+ 33 11.61 +/- 1.48 0.170% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASP- 76 7.60 +/- 1.18 1.549% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 19.40 +/- 1.28 0.004% * 0.4966% (0.51 10.00 0.02 0.02) = 0.000% HA VAL 70 - QE LYS+ 65 13.04 +/- 0.88 0.043% * 0.0431% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.14 +/- 0.82 0.123% * 0.0129% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 13.38 +/- 1.50 0.033% * 0.0431% (0.45 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 16.83 +/- 0.76 0.008% * 0.1390% (0.14 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 21.25 +/- 1.30 0.002% * 0.4792% (0.50 10.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 19.10 +/- 1.70 0.005% * 0.0866% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 13.74 +/- 0.80 0.030% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 21.50 +/- 1.19 0.002% * 0.1381% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 21.36 +/- 0.66 0.002% * 0.1441% (0.15 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 19.88 +/- 0.58 0.003% * 0.0401% (0.04 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 14.06 +/- 0.54 0.027% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 19.15 +/- 1.38 0.004% * 0.0261% (0.27 1.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 24.19 +/- 1.83 0.001% * 0.0838% (0.87 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 13.82 +/- 1.75 0.037% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 17.84 +/- 1.35 0.007% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 24.02 +/- 1.24 0.001% * 0.0508% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 23.51 +/- 1.07 0.001% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 18.69 +/- 1.67 0.005% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 25.88 +/- 1.03 0.001% * 0.0445% (0.46 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 20.99 +/- 0.51 0.002% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 23.90 +/- 0.48 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 26.59 +/- 1.77 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 26.21 +/- 0.96 0.001% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 24.64 +/- 0.72 0.001% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.09 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 154.6: * T QB LYS+ 33 - QE LYS+ 33 2.62 +/- 0.67 98.724% * 97.9499% (1.00 10.00 5.62 154.61) = 100.000% kept HB3 GLN 30 - QE LYS+ 33 7.13 +/- 1.24 0.711% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 65 10.08 +/- 1.10 0.116% * 0.0465% (0.47 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 10.73 +/- 1.29 0.091% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 15.58 +/- 1.21 0.007% * 0.5035% (0.51 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.52 +/- 0.67 0.187% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 13.72 +/- 2.21 0.024% * 0.0904% (0.92 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 14.65 +/- 1.76 0.010% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 17.39 +/- 0.58 0.002% * 0.1461% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 12.25 +/- 0.76 0.020% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 14.00 +/- 1.19 0.010% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 12.56 +/- 1.28 0.019% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 18.76 +/- 1.36 0.002% * 0.0960% (0.98 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 14.25 +/- 1.53 0.012% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 18.32 +/- 0.69 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 18.84 +/- 0.65 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 16.92 +/- 1.05 0.003% * 0.0494% (0.50 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 19.70 +/- 1.51 0.001% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 17.54 +/- 0.83 0.002% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 16.60 +/- 1.27 0.004% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 15.22 +/- 0.45 0.006% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 13.33 +/- 0.64 0.013% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 16.68 +/- 0.58 0.003% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 13.34 +/- 0.97 0.014% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 18.00 +/- 1.52 0.002% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 22.64 +/- 1.00 0.001% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 25.14 +/- 1.51 0.000% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 21.77 +/- 2.66 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 22.98 +/- 1.29 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 23.32 +/- 0.95 0.000% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 25.71 +/- 1.22 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 21.16 +/- 1.06 0.001% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 16.34 +/- 1.53 0.004% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 25.11 +/- 1.02 0.000% * 0.0499% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 21.77 +/- 0.52 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 19.97 +/- 1.44 0.001% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 21.90 +/- 0.61 0.001% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 24.58 +/- 1.05 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 26.85 +/- 1.69 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 25.42 +/- 0.91 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 26.93 +/- 0.64 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 27.46 +/- 0.66 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.68 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 = 0.775, support = 4.76, residual support = 158.6: * O T HG3 LYS+ 33 - QE LYS+ 33 2.86 +/- 0.63 36.703% * 63.8684% (1.00 10.00 5.17 154.61) = 54.078% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.48 +/- 0.50 61.170% * 32.5421% (0.51 10.00 4.28 163.36) = 45.922% kept HB3 LEU 73 - QE LYS+ 33 9.85 +/- 1.40 0.042% * 0.0616% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 6.54 +/- 1.17 1.593% * 0.0015% (0.02 1.00 0.02 2.67) = 0.000% QB ALA 12 - QE LYS+ 33 10.63 +/- 2.08 0.022% * 0.0511% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 16.55 +/- 2.05 0.001% * 0.6330% (0.99 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 33 11.21 +/- 1.27 0.010% * 0.0633% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 12.63 +/- 2.33 0.019% * 0.0263% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 7.18 +/- 0.50 0.209% * 0.0021% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 7.29 +/- 0.76 0.162% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 18.72 +/- 1.53 0.001% * 0.6042% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 11.85 +/- 0.59 0.007% * 0.0336% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 12.48 +/- 0.96 0.007% * 0.0325% (0.51 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 17.47 +/- 1.32 0.001% * 0.3283% (0.51 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 19.79 +/- 1.18 0.000% * 0.5114% (0.80 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 10.63 +/- 0.73 0.016% * 0.0092% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 19.84 +/- 0.91 0.000% * 0.2629% (0.41 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 13.65 +/- 1.30 0.003% * 0.0317% (0.50 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 14.27 +/- 1.27 0.003% * 0.0178% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 16.60 +/- 1.47 0.002% * 0.0294% (0.46 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 12.34 +/- 1.39 0.006% * 0.0091% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 20.17 +/- 1.73 0.001% * 0.0953% (0.15 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 13.73 +/- 0.69 0.003% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 25.32 +/- 1.19 0.000% * 0.3106% (0.49 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 20.01 +/- 0.77 0.000% * 0.0763% (0.12 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 20.58 +/- 1.39 0.000% * 0.0944% (0.15 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 14.96 +/- 1.14 0.002% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 12.06 +/- 0.62 0.006% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 16.79 +/- 1.47 0.001% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.66 +/- 0.94 0.001% * 0.0173% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 16.04 +/- 0.58 0.001% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 17.60 +/- 1.06 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 17.64 +/- 1.73 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 26.31 +/- 0.79 0.000% * 0.0901% (0.14 10.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 17.50 +/- 0.47 0.001% * 0.0050% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 21.16 +/- 1.31 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 18.55 +/- 1.05 0.001% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 19.49 +/- 0.88 0.000% * 0.0073% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 20.73 +/- 2.02 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 27.94 +/- 1.43 0.000% * 0.0573% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 22.68 +/- 2.50 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 22.56 +/- 0.59 0.000% * 0.0085% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 21.17 +/- 1.11 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 17.61 +/- 0.59 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 26.20 +/- 1.45 0.000% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 4.23, residual support = 154.6: * O T QD LYS+ 33 - QE LYS+ 33 2.09 +/- 0.03 99.918% * 97.4730% (1.00 10.00 4.23 154.61) = 100.000% kept QB ALA 57 - QE LYS+ 65 8.17 +/- 1.12 0.040% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 15.22 +/- 1.96 0.001% * 0.5011% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 8.54 +/- 1.02 0.030% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.97 +/- 1.39 0.004% * 0.0284% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 14.06 +/- 1.33 0.001% * 0.0501% (0.51 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.23 +/- 1.49 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.45 +/- 1.23 0.000% * 0.4494% (0.46 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 11.98 +/- 0.61 0.003% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 18.11 +/- 1.02 0.000% * 0.1454% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 17.84 +/- 1.16 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 29.41 +/- 1.17 0.000% * 0.8742% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 22.14 +/- 2.66 0.000% * 0.0975% (1.00 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 15.33 +/- 1.37 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 23.37 +/- 0.80 0.000% * 0.1304% (0.13 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 15.15 +/- 1.65 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 26.20 +/- 1.32 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 29.17 +/- 1.10 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 304 (2.92, 2.92, 42.01 ppm): 3 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.46) kept HB2 ASP- 76 - HB2 ASP- 76 (0.03) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.80) kept HA ALA 124 - HA ALA 124 (0.12) kept Peak 306 (1.28, 4.13, 54.46 ppm): 14 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 25.5: * O T QB ALA 34 - HA ALA 34 2.13 +/- 0.02 96.673% * 99.3382% (0.80 10.00 1.93 25.53) = 99.999% kept QG2 THR 39 - HA ALA 34 3.79 +/- 0.25 3.250% * 0.0319% (0.25 1.00 0.02 10.24) = 0.001% HG3 LYS+ 38 - HA ALA 34 7.10 +/- 0.20 0.071% * 0.0603% (0.47 1.00 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 16.04 +/- 1.58 0.001% * 0.2360% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 16.38 +/- 0.39 0.000% * 0.1136% (0.89 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 17.80 +/- 0.61 0.000% * 0.0832% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 12.60 +/- 1.47 0.003% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 18.05 +/- 0.39 0.000% * 0.0255% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 18.19 +/- 0.77 0.000% * 0.0191% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 21.72 +/- 0.90 0.000% * 0.0319% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 19.94 +/- 2.08 0.000% * 0.0138% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 28.57 +/- 1.17 0.000% * 0.0261% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 24.19 +/- 0.65 0.000% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 25.44 +/- 1.55 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.13, 1.28, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 25.5: * O T HA ALA 34 - QB ALA 34 2.13 +/- 0.02 99.721% * 98.7827% (0.80 10.00 1.93 25.53) = 100.000% kept HA ASN 28 - QB ALA 34 6.93 +/- 0.28 0.086% * 0.1130% (0.89 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 34 8.13 +/- 1.74 0.075% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 34 6.66 +/- 0.02 0.106% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 16.04 +/- 1.58 0.001% * 0.6912% (0.54 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 9.73 +/- 0.16 0.011% * 0.0284% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 16.52 +/- 0.59 0.000% * 0.1117% (0.88 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 19.32 +/- 0.66 0.000% * 0.0645% (0.51 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 20.27 +/- 0.82 0.000% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 17.32 +/- 0.47 0.000% * 0.0254% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 308 (1.28, 1.28, 18.57 ppm): 1 diagonal assignment: * QB ALA 34 - QB ALA 34 (0.80) kept Peak 309 (4.38, 4.38, 56.42 ppm): 3 diagonal assignments: * HA ASN 35 - HA ASN 35 (1.00) kept HA LEU 40 - HA LEU 40 (0.14) kept HA GLU- 15 - HA GLU- 15 (0.04) kept Peak 310 (2.95, 4.38, 56.42 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.03, residual support = 54.2: * O T HB2 ASN 35 - HA ASN 35 2.77 +/- 0.04 99.303% * 98.4270% (1.00 10.00 4.03 54.23) = 100.000% kept T HB2 ASN 35 - HA LEU 40 9.24 +/- 0.61 0.079% * 0.3690% (0.37 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA ASN 35 11.93 +/- 0.51 0.016% * 0.4413% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASN 35 8.34 +/- 0.66 0.152% * 0.0336% (0.34 1.00 0.02 0.65) = 0.000% QE LYS+ 33 - HA GLU- 15 8.84 +/- 1.93 0.271% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 15 9.14 +/- 1.19 0.107% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 15.64 +/- 0.41 0.003% * 0.1654% (0.17 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 10.69 +/- 1.21 0.039% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 16.68 +/- 1.40 0.002% * 0.1825% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 17.46 +/- 0.63 0.002% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 17.60 +/- 1.12 0.002% * 0.0818% (0.08 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 17.33 +/- 0.67 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 16.87 +/- 0.90 0.002% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 13.21 +/- 0.82 0.009% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 21.12 +/- 1.04 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 14.02 +/- 0.63 0.006% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 16.18 +/- 0.54 0.003% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 17.40 +/- 0.94 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 21.45 +/- 0.56 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 23.01 +/- 0.78 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 21.15 +/- 1.14 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 312 (2.95, 2.95, 38.12 ppm): 2 diagonal assignments: * HB2 ASN 35 - HB2 ASN 35 (1.00) kept HB2 ASN 28 - HB2 ASN 28 (0.14) kept Peak 313 (4.10, 4.10, 58.69 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (1.00) kept Peak 314 (2.15, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 83.0: * O T QB GLU- 36 - HA GLU- 36 2.29 +/- 0.18 99.985% * 98.9106% (1.00 10.00 4.88 82.99) = 100.000% kept T HB3 GLU- 29 - HA GLU- 36 12.58 +/- 0.60 0.004% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 36 11.15 +/- 0.78 0.009% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 13.88 +/- 0.64 0.002% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 24.96 +/- 1.01 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 30.84 +/- 0.61 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 316 (2.46, 4.10, 58.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.0: * O T HG2 GLU- 36 - HA GLU- 36 3.28 +/- 0.76 99.990% * 99.8378% (1.00 10.00 3.31 82.99) = 100.000% kept HG3 MET 96 - HA GLU- 36 17.81 +/- 0.93 0.006% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 20.68 +/- 0.59 0.003% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 26.10 +/- 0.78 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 317 (2.31, 4.10, 58.69 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.0: * O T HG3 GLU- 36 - HA GLU- 36 3.38 +/- 0.32 99.989% * 99.2256% (1.00 10.00 3.31 82.99) = 100.000% kept T QB MET 11 - HA GLU- 36 19.83 +/- 3.27 0.005% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 17.83 +/- 0.56 0.005% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 25.12 +/- 0.64 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 26.29 +/- 0.63 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 31.97 +/- 0.97 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 33.76 +/- 1.77 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.10, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.0: * O T HA GLU- 36 - HG2 GLU- 36 3.28 +/- 0.76 99.994% * 99.7630% (1.00 10.00 3.31 82.99) = 100.000% kept HA ALA 124 - HG2 GLU- 36 23.67 +/- 2.68 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 21.18 +/- 2.22 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 GLU- 36 25.79 +/- 0.68 0.001% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 30.67 +/- 1.45 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 4.3, residual support = 83.0: * O T QB GLU- 36 - HG2 GLU- 36 2.43 +/- 0.08 99.975% * 98.9106% (1.00 10.00 4.30 82.99) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 11.07 +/- 0.91 0.013% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 12.51 +/- 0.79 0.006% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 12.58 +/- 0.88 0.006% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 23.72 +/- 1.26 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 30.42 +/- 0.76 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 331 (2.46, 2.46, 36.40 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (1.00) kept Peak 332 (2.31, 2.46, 36.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 83.0: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 100.000% * 99.2256% (1.00 10.00 3.00 82.99) = 100.000% kept T QB MET 11 - HG2 GLU- 36 17.62 +/- 3.35 0.000% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 16.83 +/- 0.46 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 23.86 +/- 1.01 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 25.99 +/- 1.41 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 31.38 +/- 1.53 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 32.88 +/- 2.60 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 333 (4.10, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.0: * O T HA GLU- 36 - HG3 GLU- 36 3.38 +/- 0.32 99.985% * 99.6097% (1.00 10.00 3.31 82.99) = 100.000% kept T HA GLU- 36 - QB MET 11 19.83 +/- 3.27 0.005% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 24.24 +/- 2.56 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 26.81 +/- 0.70 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 21.86 +/- 1.82 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 18.89 +/- 1.92 0.005% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 31.70 +/- 0.86 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 25.90 +/- 3.70 0.001% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 28.58 +/- 3.80 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 26.06 +/- 2.45 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.76 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 = 4.3, residual support = 83.0: * O QB GLU- 36 - HG3 GLU- 36 2.34 +/- 0.10 99.978% * 97.4533% (1.00 1.00 4.30 82.99) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 11.66 +/- 0.94 0.007% * 0.3935% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 13.09 +/- 1.09 0.004% * 0.2208% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 13.28 +/- 0.94 0.004% * 0.0795% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 16.90 +/- 3.86 0.004% * 0.0490% (0.11 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 23.66 +/- 3.84 0.000% * 0.5603% (0.12 10.00 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 16.13 +/- 3.01 0.002% * 0.0565% (0.12 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 17.94 +/- 3.73 0.002% * 0.0275% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 24.67 +/- 1.11 0.000% * 0.4497% (0.99 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 32.58 +/- 3.71 0.000% * 0.3883% (0.09 10.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 31.52 +/- 0.70 0.000% * 0.3116% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 25.10 +/- 2.40 0.000% * 0.0099% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 83.0: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 100.000% * 99.6937% (1.00 10.00 3.00 82.99) = 100.000% kept T HG2 GLU- 36 - QB MET 11 17.62 +/- 3.35 0.000% * 0.1242% (0.12 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 36 19.12 +/- 0.84 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 25.73 +/- 1.41 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 21.92 +/- 0.86 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 21.91 +/- 2.80 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 25.97 +/- 2.53 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 28.74 +/- 3.45 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 = 25.3: * O T HB2 SER 37 - HA SER 37 2.63 +/- 0.14 99.202% * 98.0025% (1.00 10.00 2.31 25.26) = 100.000% kept HA LYS+ 33 - HA SER 37 6.05 +/- 0.17 0.705% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 14.47 +/- 2.93 0.008% * 0.5237% (0.53 10.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 37 10.09 +/- 0.59 0.035% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 10.48 +/- 0.78 0.028% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 15.56 +/- 1.87 0.003% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 25.25 +/- 0.61 0.000% * 0.9710% (0.99 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 14.17 +/- 3.09 0.011% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 15.52 +/- 2.01 0.003% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 17.31 +/- 0.38 0.001% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.65 +/- 0.77 0.001% * 0.0811% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 19.48 +/- 0.63 0.001% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 23.54 +/- 0.42 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 27.59 +/- 0.82 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 27.20 +/- 1.51 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.553, support = 2.09, residual support = 15.1: O T QB SER 13 - HA SER 13 2.44 +/- 0.14 76.994% * 27.7905% (0.35 10.00 1.93 7.56) = 57.672% kept * O T HB3 SER 37 - HA SER 37 3.01 +/- 0.10 22.603% * 69.4776% (0.84 10.00 2.31 25.26) = 42.327% kept HB THR 39 - HA SER 37 6.06 +/- 0.22 0.356% * 0.0571% (0.69 1.00 0.02 3.60) = 0.001% T QB SER 13 - HA SER 37 14.21 +/- 3.22 0.006% * 0.5381% (0.65 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.13 +/- 0.45 0.031% * 0.0688% (0.83 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 14.27 +/- 2.89 0.004% * 0.3713% (0.45 10.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.16 +/- 0.41 0.001% * 0.0822% (0.99 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 21.99 +/- 1.60 0.000% * 0.5332% (0.64 10.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.71 +/- 2.39 0.003% * 0.0305% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 24.25 +/- 0.32 0.000% * 0.6884% (0.83 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.40 +/- 0.83 0.001% * 0.0281% (0.34 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.29 +/- 0.49 0.000% * 0.0566% (0.68 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 24.39 +/- 0.63 0.000% * 0.0830% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 27.76 +/- 0.55 0.000% * 0.0695% (0.84 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.23 +/- 1.24 0.000% * 0.0443% (0.53 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 24.52 +/- 1.09 0.000% * 0.0284% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 29.43 +/- 2.16 0.000% * 0.0371% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 26.54 +/- 3.01 0.000% * 0.0152% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 341 (4.42, 4.03, 64.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.3: * O T HA SER 37 - HB2 SER 37 2.63 +/- 0.14 99.874% * 98.1694% (1.00 10.00 2.31 25.26) = 100.000% kept T HA SER 13 - HB2 SER 37 14.47 +/- 2.93 0.008% * 0.5558% (0.57 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 SER 37 8.56 +/- 0.27 0.092% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 11.89 +/- 1.60 0.017% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.52 +/- 0.37 0.006% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 15.82 +/- 1.16 0.002% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 25.25 +/- 0.61 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 23.75 +/- 0.77 0.000% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 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 = 25.3: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 99.481% * 98.8953% (0.84 10.00 2.00 25.26) = 100.000% kept HB THR 39 - HB2 SER 37 4.26 +/- 0.25 0.516% * 0.0813% (0.69 1.00 0.02 3.60) = 0.000% T QB SER 13 - HB2 SER 37 12.60 +/- 3.10 0.003% * 0.7659% (0.65 10.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 22.57 +/- 0.73 0.000% * 0.1181% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 26.64 +/- 0.70 0.000% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 24.03 +/- 1.03 0.000% * 0.0404% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.42, 3.88, 64.19 ppm): 16 chemical-shift based assignments, quality = 0.557, support = 2.09, residual support = 14.9: O T HA SER 13 - QB SER 13 2.44 +/- 0.14 76.914% * 28.7794% (0.36 10.00 1.93 7.56) = 58.790% kept * O T HA SER 37 - HB3 SER 37 3.01 +/- 0.10 22.576% * 68.7300% (0.84 10.00 2.31 25.26) = 41.210% kept HA GLU- 15 - QB SER 13 6.42 +/- 0.91 0.409% * 0.0298% (0.36 1.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.21 +/- 3.22 0.006% * 0.5259% (0.64 10.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.27 +/- 2.89 0.004% * 0.3891% (0.47 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 8.10 +/- 0.19 0.060% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.51 +/- 0.74 0.014% * 0.0526% (0.64 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.62 +/- 1.54 0.009% * 0.0389% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.69 +/- 0.27 0.004% * 0.0417% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.50 +/- 1.06 0.001% * 0.0687% (0.84 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 21.99 +/- 1.60 0.000% * 0.5213% (0.63 10.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 24.25 +/- 0.32 0.000% * 0.6812% (0.83 10.00 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 17.37 +/- 1.73 0.001% * 0.0319% (0.39 1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 16.91 +/- 2.26 0.001% * 0.0197% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 18.74 +/- 1.03 0.000% * 0.0277% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.35 +/- 0.67 0.000% * 0.0362% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 25.3: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.712% * 98.1382% (0.84 10.00 2.00 25.26) = 100.000% kept T HA VAL 70 - HB3 SER 37 7.82 +/- 0.56 0.014% * 0.4777% (0.41 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 37 4.85 +/- 0.52 0.260% * 0.0218% (0.19 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 12.60 +/- 3.10 0.003% * 0.7510% (0.64 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 9.23 +/- 0.87 0.006% * 0.0627% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 13.72 +/- 2.19 0.001% * 0.3655% (0.31 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 13.05 +/- 1.75 0.001% * 0.0820% (0.70 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 12.62 +/- 3.22 0.003% * 0.0167% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 25.33 +/- 0.80 0.000% * 0.0478% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 24.33 +/- 0.82 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 212.9: * O T HB2 LYS+ 38 - HA LYS+ 38 3.03 +/- 0.00 98.811% * 99.6880% (1.00 10.00 6.31 212.94) = 99.999% kept T HB2 LYS+ 38 - HA GLU- 100 7.09 +/- 1.24 1.117% * 0.0602% (0.06 10.00 0.02 0.02) = 0.001% HB VAL 70 - HA LYS+ 38 11.71 +/- 0.63 0.032% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 16.44 +/- 0.77 0.004% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 15.15 +/- 0.41 0.006% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.59 +/- 1.12 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 19.93 +/- 0.60 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 13.01 +/- 0.78 0.017% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 18.22 +/- 0.67 0.002% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 29.08 +/- 0.68 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 17.29 +/- 0.73 0.003% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 19.86 +/- 1.32 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 21.10 +/- 0.56 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 26.99 +/- 0.60 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.06 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 212.9: * O T HB3 LYS+ 38 - HA LYS+ 38 2.44 +/- 0.04 97.847% * 98.2125% (1.00 10.00 5.62 212.94) = 99.999% kept T HB3 LYS+ 38 - HA GLU- 100 5.49 +/- 1.22 2.030% * 0.0593% (0.06 10.00 0.02 0.02) = 0.001% QB LYS+ 33 - HA LYS+ 38 8.09 +/- 0.29 0.076% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 12.73 +/- 0.49 0.005% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 15.17 +/- 0.95 0.002% * 0.2187% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 16.98 +/- 0.38 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 14.83 +/- 0.53 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 16.20 +/- 0.42 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 27.08 +/- 0.42 0.000% * 0.6353% (0.65 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 11.24 +/- 0.81 0.012% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.69 +/- 0.32 0.014% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 14.34 +/- 0.79 0.003% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 14.27 +/- 0.34 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 30.97 +/- 1.15 0.000% * 0.2731% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 26.20 +/- 0.38 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 24.29 +/- 0.76 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.94 +/- 0.35 0.003% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 27.43 +/- 0.95 0.000% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 27.40 +/- 0.53 0.000% * 0.0384% (0.04 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 29.16 +/- 0.67 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 17.60 +/- 1.30 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 25.22 +/- 0.31 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 23.18 +/- 0.61 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 25.53 +/- 1.18 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 26.93 +/- 0.75 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 30.75 +/- 0.98 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 350 (1.32, 3.78, 58.04 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 212.9: * O T HG2 LYS+ 38 - HA LYS+ 38 2.59 +/- 0.28 96.153% * 98.4430% (1.00 10.00 6.63 212.94) = 99.993% kept T HG2 LYS+ 99 - HA LYS+ 38 6.70 +/- 0.54 0.440% * 0.9649% (0.98 10.00 0.02 0.02) = 0.004% T HG2 LYS+ 99 - HA GLU- 100 4.88 +/- 0.18 2.646% * 0.0583% (0.06 10.00 0.02 40.41) = 0.002% T HG2 LYS+ 38 - HA GLU- 100 6.57 +/- 1.00 0.591% * 0.0595% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 38 10.44 +/- 0.27 0.027% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 11.17 +/- 0.42 0.019% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 11.00 +/- 0.58 0.023% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 8.72 +/- 0.36 0.089% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 16.49 +/- 2.01 0.003% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 18.18 +/- 0.55 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 21.32 +/- 0.50 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 18.91 +/- 0.33 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 20.53 +/- 0.52 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 21.77 +/- 0.70 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 28.86 +/- 0.94 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 16.85 +/- 1.87 0.003% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 18.71 +/- 0.57 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 18.42 +/- 0.61 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 19.40 +/- 0.66 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 18.61 +/- 0.50 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 21.11 +/- 0.82 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 26.51 +/- 1.04 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.03 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.39, residual support = 212.9: * O T HG3 LYS+ 38 - HA LYS+ 38 3.19 +/- 0.48 79.726% * 98.9998% (1.00 10.00 6.39 212.94) = 99.981% kept QB ALA 34 - HA LYS+ 38 4.76 +/- 0.18 8.844% * 0.0793% (0.80 1.00 0.02 0.02) = 0.009% T HG3 LYS+ 99 - HA LYS+ 38 7.12 +/- 0.64 0.970% * 0.3716% (0.38 10.00 0.02 0.02) = 0.005% QG2 THR 39 - HA LYS+ 38 5.86 +/- 0.05 2.536% * 0.0888% (0.90 1.00 0.02 23.35) = 0.003% T HG3 LYS+ 99 - HA GLU- 100 5.45 +/- 0.44 4.445% * 0.0225% (0.02 10.00 0.02 40.41) = 0.001% T HG3 LYS+ 38 - HA GLU- 100 7.13 +/- 1.64 1.065% * 0.0598% (0.06 10.00 0.02 0.02) = 0.001% QB ALA 34 - HA GLU- 100 6.34 +/- 0.73 1.760% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 38 8.79 +/- 0.79 0.265% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 100 8.51 +/- 0.97 0.303% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 16.15 +/- 0.87 0.006% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.32 +/- 0.57 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 11.13 +/- 1.12 0.067% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 19.67 +/- 0.38 0.002% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 23.69 +/- 1.13 0.001% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 21.28 +/- 0.79 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 19.68 +/- 0.45 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 18.67 +/- 1.23 0.002% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 21.89 +/- 1.44 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 20.38 +/- 0.39 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 21.51 +/- 0.91 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.18 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 212.9: * T QD LYS+ 38 - HA LYS+ 38 3.69 +/- 0.13 89.952% * 97.0123% (1.00 10.00 5.75 212.94) = 99.994% kept T QD LYS+ 38 - HA GLU- 100 5.84 +/- 0.90 8.808% * 0.0586% (0.06 10.00 0.02 0.02) = 0.006% QD LYS+ 102 - HA LYS+ 38 12.14 +/- 1.22 0.088% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA GLU- 100 7.82 +/- 0.59 1.109% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 19.82 +/- 1.12 0.004% * 0.8955% (0.92 10.00 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 20.40 +/- 0.74 0.003% * 0.9362% (0.97 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 19.97 +/- 0.79 0.004% * 0.3309% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 19.62 +/- 0.99 0.004% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 19.28 +/- 0.70 0.005% * 0.0566% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 21.24 +/- 1.55 0.003% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 21.61 +/- 1.26 0.002% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 30.50 +/- 0.45 0.000% * 0.2994% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 20.20 +/- 0.99 0.004% * 0.0200% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 18.09 +/- 0.81 0.007% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 26.91 +/- 0.51 0.001% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 27.39 +/- 0.70 0.001% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 20.99 +/- 1.23 0.003% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 28.34 +/- 0.44 0.000% * 0.0181% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 25.83 +/- 0.32 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 25.50 +/- 0.88 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.10 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 212.9: * O T HA LYS+ 38 - HB2 LYS+ 38 3.03 +/- 0.00 98.881% * 99.6785% (1.00 10.00 6.31 212.94) = 99.997% kept T HA GLU- 100 - HB2 LYS+ 38 7.09 +/- 1.24 1.118% * 0.2219% (0.22 10.00 0.02 0.02) = 0.003% HA VAL 24 - HB2 LYS+ 38 21.45 +/- 0.41 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 22.79 +/- 0.87 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 28.17 +/- 0.56 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 354 (2.18, 2.18, 29.57 ppm): 1 diagonal assignment: * HB2 LYS+ 38 - HB2 LYS+ 38 (1.00) kept Peak 355 (1.88, 2.18, 29.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 212.9: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.995% * 98.9214% (1.00 10.00 5.31 212.94) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 9.36 +/- 0.31 0.004% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 14.95 +/- 0.44 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 14.24 +/- 1.03 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 18.63 +/- 0.34 0.000% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 17.25 +/- 0.48 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 16.82 +/- 0.53 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 31.75 +/- 0.64 0.000% * 0.4815% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 27.65 +/- 0.53 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 26.81 +/- 0.69 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 27.74 +/- 0.71 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 29.51 +/- 0.75 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 32.45 +/- 1.24 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 356 (1.32, 2.18, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 212.9: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.86 +/- 0.24 99.561% * 98.5858% (1.00 10.00 5.95 212.94) = 99.996% kept T HG2 LYS+ 99 - HB2 LYS+ 38 7.37 +/- 0.45 0.407% * 0.9663% (0.98 10.00 0.02 0.02) = 0.004% HB2 LEU 31 - HB2 LYS+ 38 13.21 +/- 0.23 0.011% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 13.50 +/- 0.38 0.010% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 15.46 +/- 2.07 0.006% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 18.96 +/- 0.70 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 23.57 +/- 0.48 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 20.75 +/- 0.31 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 22.56 +/- 0.43 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 24.41 +/- 0.59 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 30.32 +/- 0.99 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 5.69, residual support = 212.9: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.54 +/- 0.32 98.588% * 99.1122% (1.00 10.00 5.69 212.94) = 99.998% kept QG2 THR 39 - HB2 LYS+ 38 5.82 +/- 0.20 0.841% * 0.0889% (0.90 1.00 0.02 23.35) = 0.001% T HG3 LYS+ 99 - HB2 LYS+ 38 7.75 +/- 0.51 0.162% * 0.3720% (0.38 10.00 0.02 0.02) = 0.001% QB ALA 34 - HB2 LYS+ 38 6.70 +/- 0.11 0.377% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 38 10.37 +/- 0.85 0.029% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 17.34 +/- 0.90 0.001% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 21.59 +/- 0.68 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 21.66 +/- 0.37 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 25.64 +/- 1.18 0.000% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 23.19 +/- 0.82 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 359 (3.78, 1.88, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 212.9: * O T HA LYS+ 38 - HB3 LYS+ 38 2.44 +/- 0.04 97.967% * 99.5407% (1.00 10.00 5.62 212.94) = 99.995% kept T HA GLU- 100 - HB3 LYS+ 38 5.49 +/- 1.22 2.033% * 0.2216% (0.22 10.00 0.02 0.02) = 0.005% HA VAL 24 - HB3 LYS+ 38 21.10 +/- 0.43 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 28.10 +/- 0.40 0.000% * 0.1536% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 21.97 +/- 0.94 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.18, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 212.9: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.999% * 99.2933% (1.00 10.00 5.31 212.94) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 12.24 +/- 0.70 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 18.83 +/- 0.79 0.000% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 17.52 +/- 0.43 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 18.64 +/- 1.12 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 30.87 +/- 0.70 0.000% * 0.5224% (0.53 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.36 +/- 0.59 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 361 (1.88, 1.88, 29.57 ppm): 1 diagonal assignment: * HB3 LYS+ 38 - HB3 LYS+ 38 (1.00) kept Peak 362 (1.32, 1.88, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 212.9: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.81 +/- 0.15 98.905% * 98.5858% (1.00 10.00 5.63 212.94) = 99.989% kept T HG2 LYS+ 99 - HB3 LYS+ 38 6.15 +/- 0.45 1.059% * 0.9663% (0.98 10.00 0.02 0.02) = 0.010% HB2 LEU 31 - HB3 LYS+ 38 12.83 +/- 0.26 0.012% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 12.46 +/- 0.38 0.014% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 15.56 +/- 2.08 0.008% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 18.91 +/- 0.56 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 22.61 +/- 0.54 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 20.46 +/- 0.26 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 22.04 +/- 0.49 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 23.94 +/- 0.69 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 29.51 +/- 1.02 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 363 (1.26, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 212.9: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.86 +/- 0.24 97.657% * 98.2829% (1.00 10.00 5.42 212.94) = 99.996% kept T HG3 LYS+ 99 - HB3 LYS+ 38 6.60 +/- 0.42 0.734% * 0.3689% (0.38 10.00 0.02 0.02) = 0.003% QG2 THR 39 - HB3 LYS+ 38 6.42 +/- 0.11 0.821% * 0.0881% (0.90 1.00 0.02 23.35) = 0.001% QB ALA 34 - HB3 LYS+ 38 6.54 +/- 0.16 0.737% * 0.0787% (0.80 1.00 0.02 0.02) = 0.001% HG LEU 71 - HB3 LYS+ 38 10.65 +/- 0.84 0.047% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 21.30 +/- 0.61 0.001% * 0.9297% (0.95 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 17.92 +/- 0.90 0.002% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 21.64 +/- 0.35 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 24.97 +/- 1.24 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 23.07 +/- 0.82 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 364 (1.67, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 212.9: * O T QD LYS+ 38 - HB3 LYS+ 38 2.24 +/- 0.20 99.993% * 98.0597% (1.00 10.00 4.63 212.94) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 12.15 +/- 1.44 0.006% * 0.0785% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 20.34 +/- 1.14 0.000% * 0.9052% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 21.64 +/- 0.81 0.000% * 0.3345% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 19.42 +/- 0.99 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 20.61 +/- 1.64 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 22.54 +/- 0.75 0.000% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 31.07 +/- 0.52 0.000% * 0.3027% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 28.26 +/- 0.50 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 28.71 +/- 0.70 0.000% * 0.0218% (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 365 (3.78, 1.32, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 212.9: * O T HA LYS+ 38 - HG2 LYS+ 38 2.59 +/- 0.28 96.311% * 99.3217% (1.00 10.00 6.63 212.94) = 99.996% kept T HA GLU- 100 - HG2 LYS+ 99 4.88 +/- 0.18 2.653% * 0.0603% (0.06 10.00 0.02 40.41) = 0.002% T HA GLU- 100 - HG2 LYS+ 38 6.57 +/- 1.00 0.592% * 0.2211% (0.22 10.00 0.02 0.02) = 0.001% T HA LYS+ 38 - HG2 LYS+ 99 6.70 +/- 0.54 0.442% * 0.2707% (0.27 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG2 LYS+ 38 20.40 +/- 0.48 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 20.83 +/- 0.73 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 21.80 +/- 1.01 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 20.20 +/- 0.67 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 29.58 +/- 0.43 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 24.48 +/- 0.60 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 212.9: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.86 +/- 0.24 99.502% * 99.4277% (1.00 10.00 5.95 212.94) = 99.999% kept T HB2 LYS+ 38 - HG2 LYS+ 99 7.37 +/- 0.45 0.407% * 0.2710% (0.27 10.00 0.02 0.02) = 0.001% HB VAL 70 - HG2 LYS+ 99 9.98 +/- 0.80 0.070% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 13.91 +/- 0.69 0.009% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 17.40 +/- 0.73 0.002% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 16.10 +/- 0.46 0.004% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 19.15 +/- 1.16 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 21.05 +/- 0.74 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 20.65 +/- 0.80 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 18.29 +/- 1.27 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 19.53 +/- 0.75 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 31.31 +/- 0.97 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 23.55 +/- 0.58 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 27.64 +/- 0.57 0.000% * 0.0143% (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 367 (1.88, 1.32, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 212.9: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.81 +/- 0.15 98.719% * 98.9095% (1.00 10.00 5.63 212.94) = 99.997% kept T HB3 LYS+ 38 - HG2 LYS+ 99 6.15 +/- 0.45 1.057% * 0.2696% (0.27 10.00 0.02 0.02) = 0.003% QB LYS+ 33 - HG2 LYS+ 38 8.92 +/- 0.26 0.101% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 14.43 +/- 0.48 0.006% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.74 +/- 0.38 0.034% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.46 +/- 0.20 0.039% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.97 +/- 0.25 0.011% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 12.44 +/- 0.56 0.014% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 15.65 +/- 0.68 0.004% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 19.15 +/- 0.54 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 16.67 +/- 0.95 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 16.90 +/- 0.67 0.002% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 14.12 +/- 1.16 0.008% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 18.58 +/- 0.48 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 25.94 +/- 0.87 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 23.05 +/- 0.41 0.000% * 0.0260% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 28.74 +/- 0.49 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 29.94 +/- 0.94 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 24.57 +/- 0.91 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 29.43 +/- 0.54 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 24.35 +/- 0.69 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 24.80 +/- 0.55 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 31.43 +/- 0.89 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 27.41 +/- 0.55 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 33.41 +/- 1.23 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 28.99 +/- 0.93 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 209.6: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.969% * 89.3422% (1.00 10.00 6.44 212.94) = 90.721% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.969% * 9.1383% (0.10 10.00 6.62 176.78) = 9.279% kept QB ALA 34 - HG2 LYS+ 38 6.62 +/- 0.27 0.018% * 0.0715% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 38 9.03 +/- 0.56 0.003% * 0.3353% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 8.74 +/- 0.77 0.004% * 0.2435% (0.27 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.31 +/- 0.14 0.010% * 0.0801% (0.90 1.00 0.02 23.35) = 0.000% QG2 THR 39 - HG2 LYS+ 99 7.13 +/- 0.72 0.013% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 99 7.19 +/- 0.54 0.012% * 0.0195% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 10.78 +/- 0.78 0.001% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 11.17 +/- 1.11 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 23.58 +/- 0.79 0.000% * 0.3048% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 17.85 +/- 0.83 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 20.93 +/- 1.19 0.000% * 0.0831% (0.09 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 18.05 +/- 0.51 0.000% * 0.0230% (0.26 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 22.43 +/- 0.65 0.000% * 0.0845% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.90 +/- 0.44 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 18.30 +/- 1.24 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 25.69 +/- 1.29 0.000% * 0.0801% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 21.69 +/- 1.55 0.000% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 21.85 +/- 0.46 0.000% * 0.0109% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.67, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 212.9: * O T QD LYS+ 38 - HG2 LYS+ 38 2.36 +/- 0.16 99.778% * 96.4250% (1.00 10.00 5.75 212.94) = 99.999% kept T QD LYS+ 38 - HG2 LYS+ 99 7.18 +/- 0.42 0.150% * 0.2628% (0.27 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 99 8.58 +/- 1.07 0.062% * 0.2104% (0.22 10.00 0.02 1.30) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 13.39 +/- 1.42 0.004% * 0.7721% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 21.48 +/- 1.18 0.000% * 0.8901% (0.92 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 18.94 +/- 1.26 0.000% * 0.2426% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 14.04 +/- 0.84 0.003% * 0.0236% (0.24 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 22.31 +/- 0.70 0.000% * 0.3289% (0.34 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 19.31 +/- 0.99 0.000% * 0.0896% (0.09 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 16.35 +/- 1.25 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 21.87 +/- 1.01 0.000% * 0.0865% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 22.39 +/- 0.86 0.000% * 0.0931% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 23.15 +/- 1.62 0.000% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 20.87 +/- 0.65 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 25.72 +/- 0.51 0.000% * 0.0811% (0.08 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 33.02 +/- 0.54 0.000% * 0.2976% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 29.43 +/- 0.71 0.000% * 0.0585% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.40 +/- 0.47 0.000% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 29.91 +/- 0.64 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 24.42 +/- 0.70 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 371 (3.78, 1.26, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.39, residual support = 212.9: * O T HA LYS+ 38 - HG3 LYS+ 38 3.19 +/- 0.48 92.232% * 99.5416% (1.00 10.00 6.39 212.94) = 99.994% kept T HA GLU- 100 - HG3 LYS+ 38 7.13 +/- 1.64 1.233% * 0.2216% (0.22 10.00 0.02 0.02) = 0.003% T HA GLU- 100 - HG3 LYS+ 99 5.45 +/- 0.44 5.372% * 0.0231% (0.02 10.00 0.02 40.41) = 0.001% T HA LYS+ 38 - HG3 LYS+ 99 7.12 +/- 0.64 1.156% * 0.1039% (0.10 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG3 LYS+ 38 21.16 +/- 0.59 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 22.59 +/- 1.27 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 20.86 +/- 1.26 0.002% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 20.16 +/- 0.85 0.002% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 29.76 +/- 0.46 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 24.09 +/- 0.85 0.001% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.03 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.69, residual support = 212.9: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.54 +/- 0.32 99.757% * 99.6340% (1.00 10.00 5.69 212.94) = 100.000% kept T HB2 LYS+ 38 - HG3 LYS+ 99 7.75 +/- 0.51 0.165% * 0.1040% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 99 9.71 +/- 1.33 0.067% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 13.94 +/- 0.73 0.005% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 18.06 +/- 0.66 0.001% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 16.72 +/- 0.60 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 19.19 +/- 1.30 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 21.76 +/- 0.72 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 20.79 +/- 1.42 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 18.14 +/- 1.24 0.001% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 19.69 +/- 1.03 0.001% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 32.00 +/- 0.81 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 23.66 +/- 0.88 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 27.42 +/- 0.55 0.000% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.88, 1.26, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 212.9: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.86 +/- 0.24 98.994% * 98.2474% (1.00 10.00 5.42 212.94) = 99.999% kept T HB3 LYS+ 38 - HG3 LYS+ 99 6.60 +/- 0.42 0.745% * 0.1025% (0.10 10.00 0.02 0.02) = 0.001% QB LYS+ 33 - HG3 LYS+ 38 9.26 +/- 0.40 0.102% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 15.01 +/- 0.59 0.005% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 10.32 +/- 0.44 0.049% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.31 +/- 0.35 0.050% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 29.04 +/- 0.50 0.000% * 0.9482% (0.97 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.67 +/- 0.29 0.014% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 16.35 +/- 1.14 0.004% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 12.61 +/- 0.73 0.015% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 19.54 +/- 0.70 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 17.41 +/- 1.22 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 22.65 +/- 0.91 0.000% * 0.0989% (0.10 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 15.69 +/- 1.16 0.004% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 18.79 +/- 0.67 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 13.93 +/- 1.71 0.011% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 26.63 +/- 1.03 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 30.41 +/- 1.29 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 29.50 +/- 0.61 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 24.24 +/- 0.88 0.000% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 32.11 +/- 0.88 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 23.95 +/- 0.85 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 24.74 +/- 0.75 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 33.72 +/- 1.15 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 27.19 +/- 0.81 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 28.63 +/- 1.42 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 374 (1.32, 1.26, 25.69 ppm): 22 chemical-shift based assignments, quality = 0.917, support = 6.46, residual support = 209.6: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.994% * 89.3736% (1.00 10.00 6.44 212.94) = 90.721% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.994% * 9.1415% (0.10 10.00 6.62 176.78) = 9.279% kept T HG2 LYS+ 99 - HG3 LYS+ 38 8.74 +/- 0.77 0.004% * 0.8760% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 9.03 +/- 0.56 0.003% * 0.0933% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.80 +/- 0.64 0.000% * 0.0649% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.70 +/- 0.57 0.004% * 0.0014% (0.02 1.00 0.02 15.92) = 0.000% HG LEU 98 - HG3 LYS+ 38 14.14 +/- 0.93 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.65 +/- 1.00 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 17.33 +/- 2.06 0.000% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 12.68 +/- 1.78 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.69 +/- 0.64 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 23.67 +/- 0.87 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.74 +/- 1.22 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 15.07 +/- 0.91 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.77 +/- 0.49 0.000% * 0.0305% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 22.99 +/- 0.78 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 24.47 +/- 0.99 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 19.47 +/- 0.38 0.000% * 0.0078% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 17.30 +/- 1.10 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.34 +/- 0.68 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 31.68 +/- 1.16 0.000% * 0.0716% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 22.33 +/- 1.01 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 375 (1.26, 1.26, 25.69 ppm): 2 diagonal assignments: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.04) kept Peak 376 (1.67, 1.26, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.43, residual support = 212.9: * O T QD LYS+ 38 - HG3 LYS+ 38 2.38 +/- 0.13 99.810% * 97.6899% (1.00 10.00 5.43 212.94) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 7.60 +/- 0.30 0.104% * 0.1019% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.65 +/- 1.32 0.076% * 0.0816% (0.08 10.00 0.02 1.30) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 13.80 +/- 1.84 0.004% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 21.39 +/- 1.33 0.000% * 0.9018% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 22.74 +/- 0.92 0.000% * 0.3332% (0.34 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 18.70 +/- 1.29 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 13.58 +/- 0.87 0.003% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 21.89 +/- 1.03 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 19.06 +/- 1.50 0.000% * 0.0348% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 23.13 +/- 1.03 0.000% * 0.0943% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 22.93 +/- 1.66 0.000% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 15.95 +/- 1.33 0.001% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 33.29 +/- 0.70 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 20.79 +/- 0.87 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 25.28 +/- 0.71 0.000% * 0.0315% (0.03 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 29.83 +/- 0.48 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 24.04 +/- 0.84 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 30.36 +/- 1.11 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 24.09 +/- 1.07 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 377 (3.78, 1.67, 29.90 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 212.9: * T HA LYS+ 38 - QD LYS+ 38 3.69 +/- 0.13 90.625% * 98.6212% (1.00 10.00 5.75 212.94) = 99.978% kept T HA GLU- 100 - QD LYS+ 38 5.84 +/- 0.90 8.873% * 0.2196% (0.22 10.00 0.02 0.02) = 0.022% T HD2 PRO 58 - QD LYS+ 65 10.98 +/- 1.18 0.174% * 0.0278% (0.03 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 LYS+ 74 11.00 +/- 0.58 0.137% * 0.0334% (0.03 10.00 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 13.38 +/- 1.04 0.046% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 74 12.34 +/- 0.65 0.068% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 19.97 +/- 0.79 0.004% * 0.2163% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 19.82 +/- 1.12 0.004% * 0.1802% (0.18 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 20.84 +/- 0.95 0.003% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 20.02 +/- 0.42 0.004% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 20.20 +/- 0.99 0.004% * 0.0481% (0.05 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 21.61 +/- 1.26 0.002% * 0.0401% (0.04 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 27.27 +/- 0.36 0.001% * 0.1522% (0.15 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 13.08 +/- 0.85 0.050% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 23.56 +/- 1.14 0.001% * 0.0357% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 21.64 +/- 1.30 0.002% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 30.50 +/- 0.45 0.000% * 0.0742% (0.08 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 28.34 +/- 0.44 0.000% * 0.0165% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 27.72 +/- 0.81 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 24.25 +/- 0.72 0.001% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 378 (2.18, 1.67, 29.90 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.95, residual support = 212.9: * O HB2 LYS+ 38 - QD LYS+ 38 2.75 +/- 0.27 90.365% * 98.4100% (1.00 4.95 212.94) = 99.998% kept QG GLN 17 - QD LYS+ 65 5.43 +/- 1.63 9.490% * 0.0181% (0.05 0.02 0.02) = 0.002% QG GLN 17 - HD2 LYS+ 74 10.05 +/- 1.12 0.055% * 0.0218% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 38 13.12 +/- 0.65 0.009% * 0.0787% (0.20 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.21 +/- 0.98 0.047% * 0.0144% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 17.63 +/- 0.73 0.001% * 0.2890% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 16.51 +/- 0.43 0.002% * 0.1357% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 12.68 +/- 1.20 0.013% * 0.0173% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 16.03 +/- 1.18 0.003% * 0.0634% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 15.56 +/- 1.24 0.004% * 0.0459% (0.12 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 18.34 +/- 0.98 0.001% * 0.0992% (0.25 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 15.62 +/- 0.49 0.003% * 0.0298% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 16.05 +/- 0.52 0.003% * 0.0298% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.84 +/- 0.73 0.001% * 0.1357% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 19.76 +/- 1.25 0.001% * 0.0727% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 21.77 +/- 0.80 0.000% * 0.0873% (0.22 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 21.51 +/- 1.65 0.000% * 0.0528% (0.13 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 20.47 +/- 1.47 0.001% * 0.0248% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 29.10 +/- 0.79 0.000% * 0.2094% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 19.59 +/- 1.10 0.001% * 0.0158% (0.04 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 23.13 +/- 1.41 0.000% * 0.0248% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 25.90 +/- 1.22 0.000% * 0.0382% (0.10 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 22.95 +/- 0.80 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 22.07 +/- 0.80 0.000% * 0.0059% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 31.81 +/- 0.54 0.000% * 0.0299% (0.08 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 33.01 +/- 1.26 0.000% * 0.0217% (0.05 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 32.68 +/- 0.60 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 32.95 +/- 0.85 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 379 (1.88, 1.67, 29.90 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 212.9: * O T HB3 LYS+ 38 - QD LYS+ 38 2.24 +/- 0.20 99.760% * 98.4611% (1.00 10.00 4.63 212.94) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.84 +/- 0.37 0.019% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 8.95 +/- 1.15 0.039% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.61 +/- 0.46 0.006% * 0.0449% (0.05 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 10.14 +/- 0.52 0.014% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 8.85 +/- 1.24 0.067% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.34 +/- 0.72 0.025% * 0.0072% (0.07 1.00 0.02 2.30) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 11.09 +/- 0.48 0.008% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 14.23 +/- 0.66 0.002% * 0.0888% (0.09 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 14.84 +/- 0.47 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 12.30 +/- 1.00 0.005% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 111 11.08 +/- 2.11 0.015% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 11.86 +/- 1.60 0.010% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 12.55 +/- 0.85 0.004% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 12.94 +/- 0.74 0.003% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 20.34 +/- 1.14 0.000% * 0.1799% (0.18 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 21.64 +/- 0.81 0.000% * 0.2159% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 17.35 +/- 0.45 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 15.07 +/- 0.70 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 15.26 +/- 0.99 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 14.52 +/- 1.11 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 14.51 +/- 0.96 0.002% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 16.56 +/- 0.38 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 15.62 +/- 1.11 0.001% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 16.73 +/- 1.30 0.001% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 15.05 +/- 1.07 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 15.37 +/- 1.15 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 14.78 +/- 0.91 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 17.40 +/- 0.71 0.001% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 15.66 +/- 1.61 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 16.39 +/- 0.83 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.46 +/- 0.35 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 24.52 +/- 0.82 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 15.20 +/- 1.73 0.002% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 20.52 +/- 1.68 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 15.11 +/- 0.50 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 27.59 +/- 0.95 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 17.60 +/- 1.51 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 17.77 +/- 1.05 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 27.02 +/- 0.50 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 18.48 +/- 1.15 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 31.07 +/- 0.52 0.000% * 0.0741% (0.08 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 29.14 +/- 0.71 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 23.95 +/- 0.92 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 22.25 +/- 0.87 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 30.95 +/- 0.98 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 19.89 +/- 0.66 0.000% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 25.73 +/- 1.06 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 23.86 +/- 0.74 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 27.55 +/- 0.55 0.000% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 25.92 +/- 2.28 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 27.97 +/- 0.48 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.01 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.982, support = 5.76, residual support = 214.8: * O T HG2 LYS+ 38 - QD LYS+ 38 2.36 +/- 0.16 47.675% * 91.2181% (1.00 10.00 5.75 212.94) = 98.125% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.90 +/- 0.10 15.056% * 5.4974% (0.06 10.00 6.21 313.71) = 1.868% kept HB3 ASP- 44 - HD2 LYS+ 74 2.93 +/- 1.09 37.069% * 0.0068% (0.07 1.00 0.02 6.15) = 0.006% T HG2 LYS+ 99 - QD LYS+ 38 7.18 +/- 0.42 0.063% * 0.8941% (0.98 10.00 0.02 0.02) = 0.001% QG2 THR 77 - HD2 LYS+ 74 7.59 +/- 0.86 0.059% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.38 +/- 0.75 0.032% * 0.0075% (0.08 1.00 0.02 1.43) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 9.26 +/- 1.27 0.017% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.55 +/- 0.37 0.002% * 0.0662% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 10.17 +/- 0.88 0.009% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 17.31 +/- 0.69 0.000% * 0.1602% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.24 +/- 1.98 0.002% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.94 +/- 1.26 0.000% * 0.1633% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 19.31 +/- 0.99 0.000% * 0.1961% (0.21 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.85 +/- 0.39 0.002% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 14.04 +/- 0.78 0.001% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.56 +/- 0.85 0.000% * 0.1334% (0.15 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.48 +/- 1.18 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 14.75 +/- 0.84 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 22.31 +/- 0.70 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 28.31 +/- 0.92 0.000% * 0.7304% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.21 +/- 1.38 0.003% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 13.06 +/- 1.10 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 19.09 +/- 0.54 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 21.26 +/- 0.64 0.000% * 0.0762% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 13.00 +/- 0.92 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.12 +/- 0.54 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.30 +/- 0.29 0.000% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.94 +/- 1.10 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.83 +/- 0.73 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.68 +/- 0.92 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 16.52 +/- 0.76 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.72 +/- 0.51 0.000% * 0.0673% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 19.82 +/- 1.28 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.18 +/- 0.67 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 16.81 +/- 1.21 0.001% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 21.18 +/- 1.05 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 22.61 +/- 0.88 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 19.62 +/- 1.35 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.25 +/- 1.18 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 33.02 +/- 0.54 0.000% * 0.0687% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.13 +/- 0.79 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 23.86 +/- 1.30 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.80 +/- 0.58 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 28.20 +/- 0.60 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.26, 1.67, 29.90 ppm): 40 chemical-shift based assignments, quality = 0.969, support = 5.4, residual support = 211.6: * O T HG3 LYS+ 38 - QD LYS+ 38 2.38 +/- 0.13 67.710% * 91.1914% (1.00 10.00 5.43 212.94) = 96.608% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.73 +/- 0.16 31.779% * 6.8213% (0.07 10.00 4.54 172.94) = 3.392% kept T HG3 LYS+ 99 - QD LYS+ 38 7.60 +/- 0.30 0.068% * 0.3423% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.39 +/- 0.27 0.079% * 0.0818% (0.90 1.00 0.02 23.35) = 0.000% QB ALA 34 - QD LYS+ 38 7.30 +/- 0.21 0.085% * 0.0730% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.52 +/- 0.43 0.176% * 0.0189% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.33 +/- 0.69 0.006% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.84 +/- 0.72 0.015% * 0.0113% (0.12 1.00 0.02 8.42) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.72 +/- 1.62 0.003% * 0.0568% (0.06 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.43 +/- 0.54 0.020% * 0.0065% (0.07 1.00 0.02 2.30) = 0.000% QG2 ILE 56 - QD LYS+ 65 11.24 +/- 1.06 0.008% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 11.65 +/- 0.82 0.006% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 11.44 +/- 0.97 0.007% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.49 +/- 1.42 0.009% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 12.03 +/- 0.64 0.004% * 0.0160% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 11.75 +/- 0.64 0.005% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 111 12.17 +/- 2.08 0.008% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.17 +/- 0.85 0.003% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.53 +/- 0.73 0.000% * 0.3111% (0.34 10.00 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 13.90 +/- 0.87 0.002% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 21.39 +/- 1.33 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.40 +/- 1.20 0.004% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.73 +/- 0.73 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.06 +/- 1.50 0.000% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.70 +/- 1.29 0.000% * 0.0625% (0.07 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 22.74 +/- 0.92 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.79 +/- 0.53 0.000% * 0.0863% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.22 +/- 1.10 0.002% * 0.0051% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 20.31 +/- 0.43 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.75 +/- 1.13 0.000% * 0.0818% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.42 +/- 0.69 0.000% * 0.0234% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 19.40 +/- 0.97 0.000% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 18.67 +/- 1.29 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 25.28 +/- 0.71 0.000% * 0.0258% (0.03 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 33.29 +/- 0.70 0.000% * 0.0686% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 22.83 +/- 0.44 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 22.62 +/- 0.37 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 25.77 +/- 0.91 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.02 +/- 0.67 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.57 +/- 0.72 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.67, 1.67, 29.90 ppm): 4 diagonal assignments: * QD LYS+ 38 - QD LYS+ 38 (1.00) kept QD LYS+ 65 - QD LYS+ 65 (0.17) kept HD2 LYS+ 74 - HD2 LYS+ 74 (0.07) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 383 (4.27, 4.27, 62.55 ppm): 2 diagonal assignments: * HA THR 39 - HA THR 39 (1.00) kept HA ILE 103 - HA ILE 103 (0.24) kept Peak 384 (3.86, 4.27, 62.55 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.9: * O T HB THR 39 - HA THR 39 3.04 +/- 0.03 93.801% * 98.6574% (1.00 10.00 3.00 35.91) = 99.994% kept HB3 SER 37 - HA THR 39 4.81 +/- 0.17 6.106% * 0.0952% (0.97 1.00 0.02 3.60) = 0.006% T HB THR 39 - HA ILE 103 12.91 +/- 0.23 0.016% * 0.3259% (0.33 10.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 39 14.75 +/- 2.59 0.013% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 11.65 +/- 0.30 0.030% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 13.19 +/- 0.33 0.014% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 15.31 +/- 0.47 0.006% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 15.78 +/- 0.43 0.005% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 18.37 +/- 0.68 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 18.67 +/- 0.68 0.002% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 23.22 +/- 1.08 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 23.90 +/- 0.62 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 24.55 +/- 1.28 0.000% * 0.1006% (0.10 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 30.42 +/- 1.09 0.000% * 0.3045% (0.31 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 17.07 +/- 0.47 0.003% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 23.04 +/- 2.05 0.001% * 0.0325% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 35.9: * O T QG2 THR 39 - HA THR 39 2.19 +/- 0.10 98.123% * 97.0314% (0.87 10.00 3.00 35.91) = 99.998% kept QB ALA 34 - HA THR 39 4.52 +/- 0.23 1.291% * 0.0934% (0.84 1.00 0.02 10.24) = 0.001% HG3 LYS+ 38 - HA THR 39 6.58 +/- 0.13 0.137% * 0.1116% (1.00 1.00 0.02 23.35) = 0.000% HG3 LYS+ 99 - HA THR 39 6.52 +/- 0.89 0.196% * 0.0382% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA THR 39 6.91 +/- 0.95 0.172% * 0.0311% (0.28 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ILE 103 11.28 +/- 0.36 0.006% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 7.80 +/- 0.25 0.050% * 0.0126% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 103 9.37 +/- 0.32 0.017% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 15.98 +/- 1.82 0.001% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 13.68 +/- 0.96 0.002% * 0.0589% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 19.59 +/- 0.34 0.000% * 0.5445% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 22.77 +/- 1.15 0.000% * 0.9703% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.45 +/- 0.47 0.001% * 0.0357% (0.32 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 15.13 +/- 1.00 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 17.95 +/- 0.71 0.000% * 0.1080% (0.97 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 19.90 +/- 0.37 0.000% * 0.1799% (0.16 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 13.32 +/- 0.59 0.002% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 19.12 +/- 0.90 0.000% * 0.0345% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 19.18 +/- 0.85 0.000% * 0.0194% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 17.73 +/- 0.68 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.9: * O T HA THR 39 - HB THR 39 3.04 +/- 0.03 99.971% * 98.7925% (1.00 10.00 3.00 35.91) = 100.000% kept T HA ILE 103 - HB THR 39 12.91 +/- 0.23 0.017% * 0.7174% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 14.92 +/- 0.43 0.007% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 19.89 +/- 0.62 0.001% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 20.01 +/- 2.42 0.002% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 23.98 +/- 0.55 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 23.78 +/- 0.48 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 24.26 +/- 0.52 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 30.10 +/- 0.86 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 387 (3.86, 3.86, 70.88 ppm): 1 diagonal assignment: * HB THR 39 - HB THR 39 (1.00) kept Peak 388 (1.26, 3.86, 70.88 ppm): 10 chemical-shift based assignments, quality = 0.86, support = 2.88, residual support = 29.9: * O T QG2 THR 39 - HB THR 39 2.16 +/- 0.01 73.042% * 50.3520% (0.87 10.00 2.90 35.91) = 76.749% kept T QB ALA 34 - HB THR 39 2.70 +/- 0.32 22.979% * 48.4853% (0.84 10.00 2.84 10.24) = 23.250% kept HG LEU 71 - HB THR 39 4.14 +/- 0.85 3.913% * 0.0161% (0.28 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 99 - HB THR 39 8.58 +/- 1.07 0.024% * 0.1980% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB THR 39 7.67 +/- 0.23 0.037% * 0.0579% (1.00 1.00 0.02 23.35) = 0.000% HG13 ILE 19 - HB THR 39 11.05 +/- 0.92 0.005% * 0.0305% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 17.21 +/- 0.38 0.000% * 0.2825% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 21.70 +/- 1.03 0.000% * 0.5035% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 17.09 +/- 0.75 0.000% * 0.0560% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 17.05 +/- 0.84 0.000% * 0.0179% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.27, 1.26, 21.81 ppm): 27 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 35.9: * O T HA THR 39 - QG2 THR 39 2.19 +/- 0.10 97.516% * 96.3159% (0.87 10.00 3.00 35.91) = 99.999% kept HB THR 77 - QB ALA 91 5.58 +/- 1.25 2.169% * 0.0276% (0.25 1.00 0.02 0.02) = 0.001% HA GLU- 79 - QG2 THR 23 6.31 +/- 0.72 0.224% * 0.0536% (0.48 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 11.28 +/- 0.36 0.006% * 0.6994% (0.63 10.00 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 11.81 +/- 0.74 0.004% * 0.3278% (0.30 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 9.82 +/- 1.46 0.020% * 0.0446% (0.40 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 8.71 +/- 0.65 0.027% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 11.63 +/- 1.69 0.007% * 0.0451% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 9.85 +/- 0.84 0.014% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 15.98 +/- 1.82 0.001% * 0.3303% (0.30 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 12.69 +/- 0.35 0.003% * 0.0507% (0.46 1.00 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 19.59 +/- 0.34 0.000% * 0.5405% (0.49 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 12.70 +/- 0.41 0.003% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 19.90 +/- 0.37 0.000% * 0.3925% (0.35 10.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 13.90 +/- 0.89 0.002% * 0.0328% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 13.57 +/- 0.37 0.002% * 0.0284% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 16.04 +/- 0.54 0.001% * 0.0736% (0.66 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 22.77 +/- 1.15 0.000% * 0.4548% (0.41 10.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 16.29 +/- 1.77 0.001% * 0.0469% (0.42 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 17.16 +/- 0.54 0.000% * 0.0413% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 21.00 +/- 0.58 0.000% * 0.0955% (0.86 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 19.30 +/- 3.21 0.000% * 0.0263% (0.24 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 20.12 +/- 0.94 0.000% * 0.0530% (0.48 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 20.58 +/- 0.55 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 21.45 +/- 0.51 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 24.96 +/- 0.60 0.000% * 0.0944% (0.85 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 30.18 +/- 2.98 0.000% * 0.0221% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 2.9, residual support = 35.9: * O T HB THR 39 - QG2 THR 39 2.16 +/- 0.01 94.337% * 97.9974% (0.87 10.00 2.90 35.91) = 99.996% kept HB3 SER 37 - QG2 THR 39 3.89 +/- 0.20 2.926% * 0.0946% (0.84 1.00 0.02 3.60) = 0.003% HA ILE 89 - QB ALA 91 4.67 +/- 1.24 2.595% * 0.0447% (0.40 1.00 0.02 7.77) = 0.001% QB SER 13 - QG2 THR 39 10.36 +/- 2.01 0.016% * 0.0978% (0.87 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 23 8.79 +/- 0.84 0.026% * 0.0459% (0.41 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 91 8.40 +/- 1.63 0.060% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 8.60 +/- 0.36 0.024% * 0.0244% (0.22 1.00 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 17.21 +/- 0.38 0.000% * 0.5499% (0.49 10.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 10.64 +/- 0.57 0.007% * 0.0137% (0.12 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 13.05 +/- 0.76 0.002% * 0.0387% (0.34 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 15.33 +/- 2.08 0.001% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 14.89 +/- 0.54 0.001% * 0.0634% (0.56 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 15.07 +/- 0.84 0.001% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 21.70 +/- 1.03 0.000% * 0.4628% (0.41 10.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 14.70 +/- 1.70 0.001% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 19.09 +/- 0.92 0.000% * 0.0819% (0.72 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 19.64 +/- 0.61 0.000% * 0.0946% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 18.02 +/- 0.65 0.000% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 20.02 +/- 1.42 0.000% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 23.62 +/- 1.38 0.000% * 0.0462% (0.41 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 22.94 +/- 0.52 0.000% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 24.25 +/- 0.93 0.000% * 0.0447% (0.40 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 20.16 +/- 0.53 0.000% * 0.0115% (0.10 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 24.24 +/- 0.88 0.000% * 0.0302% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 5.17, residual support = 101.5: * O T HB2 LEU 40 - HA LEU 40 2.74 +/- 0.25 95.136% * 97.9662% (1.00 10.00 5.17 101.48) = 99.997% kept HB3 GLU- 14 - HA GLU- 15 4.92 +/- 0.80 4.217% * 0.0386% (0.39 1.00 0.02 1.49) = 0.002% T HB2 LEU 67 - HA GLU- 15 9.46 +/- 2.25 0.336% * 0.1222% (0.12 10.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HA ASN 35 9.47 +/- 0.32 0.061% * 0.3673% (0.37 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 9.75 +/- 1.41 0.066% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 13.08 +/- 1.28 0.012% * 0.7922% (0.81 10.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 15 8.82 +/- 0.39 0.096% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.39 +/- 0.30 0.021% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 12.43 +/- 2.21 0.040% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 15.56 +/- 0.62 0.003% * 0.0567% (0.06 10.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 15.08 +/- 1.49 0.004% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 15.16 +/- 0.32 0.004% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 17.97 +/- 1.00 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 17.85 +/- 1.75 0.002% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 18.83 +/- 2.20 0.001% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 23.22 +/- 1.09 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 19.03 +/- 1.13 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 24.39 +/- 2.57 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 26.46 +/- 0.75 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 23.97 +/- 3.22 0.000% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 31.35 +/- 0.90 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.916, support = 5.42, residual support = 101.5: * O T HB3 LEU 40 - HA LEU 40 2.71 +/- 0.33 70.144% * 70.6117% (1.00 10.00 5.44 101.48) = 86.508% kept O T HG LEU 40 - HA LEU 40 3.20 +/- 0.39 29.146% * 26.5014% (0.38 10.00 5.28 101.48) = 13.491% kept HG LEU 67 - HA GLU- 15 10.66 +/- 3.37 0.418% * 0.0278% (0.39 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ASN 35 9.49 +/- 0.31 0.041% * 0.2647% (0.37 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 13.07 +/- 1.30 0.009% * 0.5710% (0.81 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.14 +/- 0.66 0.026% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA LEU 40 9.72 +/- 1.32 0.054% * 0.0344% (0.49 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 9.24 +/- 1.18 0.087% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 11.46 +/- 0.72 0.015% * 0.0300% (0.43 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 19.18 +/- 1.11 0.001% * 0.6518% (0.92 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 10.48 +/- 0.76 0.023% * 0.0159% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 17.82 +/- 1.17 0.001% * 0.2650% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 15.09 +/- 0.95 0.003% * 0.0652% (0.92 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 19.95 +/- 1.27 0.001% * 0.2143% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 13.60 +/- 0.23 0.005% * 0.0196% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 14.05 +/- 1.12 0.004% * 0.0214% (0.30 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 15.89 +/- 0.51 0.002% * 0.0372% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 12.84 +/- 0.20 0.007% * 0.0074% (0.10 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 14.80 +/- 1.70 0.004% * 0.0124% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 18.85 +/- 0.78 0.001% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 15.56 +/- 1.27 0.002% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 25.74 +/- 1.18 0.000% * 0.2444% (0.35 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.60 +/- 0.88 0.002% * 0.0157% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 20.73 +/- 1.16 0.000% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 24.26 +/- 1.30 0.000% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 18.76 +/- 0.37 0.001% * 0.0139% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 21.07 +/- 1.12 0.000% * 0.0244% (0.35 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 21.74 +/- 1.76 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 21.58 +/- 0.97 0.000% * 0.0059% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 21.84 +/- 1.79 0.000% * 0.0046% (0.07 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 = 5.17, residual support = 101.5: * O T HA LEU 40 - HB2 LEU 40 2.74 +/- 0.25 95.648% * 98.0349% (1.00 10.00 5.17 101.48) = 99.998% kept HA LYS+ 99 - HB2 LEU 40 5.08 +/- 0.67 3.072% * 0.0244% (0.25 1.00 0.02 14.60) = 0.001% T HA GLU- 15 - HB2 LEU 67 9.46 +/- 2.25 0.332% * 0.0855% (0.09 10.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 40 9.47 +/- 0.32 0.061% * 0.3679% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 40 13.08 +/- 1.28 0.012% * 0.9274% (0.95 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 9.75 +/- 1.41 0.066% * 0.0904% (0.09 10.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 7.73 +/- 1.44 0.564% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 11.90 +/- 1.55 0.026% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.53 +/- 0.11 0.032% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 9.20 +/- 1.54 0.118% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 13.46 +/- 1.01 0.010% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 18.36 +/- 1.97 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 18.02 +/- 0.75 0.001% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 12.38 +/- 0.78 0.014% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 15.56 +/- 0.62 0.003% * 0.0339% (0.03 10.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 15.56 +/- 2.40 0.007% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 18.71 +/- 0.78 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 12.14 +/- 1.85 0.020% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 20.10 +/- 0.59 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 14.85 +/- 0.98 0.004% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 15.04 +/- 0.65 0.004% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 18.27 +/- 0.66 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 4.26, residual support = 101.4: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 83.327% * 90.0746% (1.00 10.00 4.25 101.48) = 98.850% kept O HG LEU 40 - HB2 LEU 40 2.53 +/- 0.19 10.082% * 7.9928% (0.38 1.00 4.73 101.48) = 1.061% kept O HG LEU 67 - HB2 LEU 67 2.75 +/- 0.24 6.481% * 1.0364% (0.04 1.00 5.13 59.00) = 0.088% T HB3 LEU 40 - HB2 LEU 67 7.54 +/- 1.96 0.033% * 0.0830% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 40 7.41 +/- 1.60 0.034% * 0.0438% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 8.02 +/- 2.05 0.023% * 0.0312% (0.03 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 16.46 +/- 1.36 0.000% * 0.3381% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 13.43 +/- 0.97 0.000% * 0.0831% (0.92 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.21 +/- 1.84 0.000% * 0.0766% (0.09 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 7.91 +/- 0.93 0.013% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.47 +/- 1.28 0.000% * 0.0312% (0.03 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 13.32 +/- 1.86 0.001% * 0.0158% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.53 +/- 1.31 0.001% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.55 +/- 0.76 0.000% * 0.0474% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 14.26 +/- 0.52 0.000% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 17.68 +/- 1.22 0.000% * 0.0831% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 14.58 +/- 1.01 0.000% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 12.82 +/- 2.67 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.96 +/- 0.94 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 14.39 +/- 1.13 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 = 1.0, support = 5.44, residual support = 101.5: * O T HA LEU 40 - HB3 LEU 40 2.71 +/- 0.33 92.178% * 97.9684% (1.00 10.00 5.44 101.48) = 99.998% kept HA LYS+ 99 - HB3 LEU 40 4.98 +/- 1.00 3.719% * 0.0244% (0.25 1.00 0.02 14.60) = 0.001% T HA ASN 35 - HB3 LEU 40 9.49 +/- 0.31 0.058% * 0.3677% (0.38 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 115 4.90 +/- 0.60 3.806% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 13.07 +/- 1.30 0.014% * 0.9267% (0.95 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 8.43 +/- 0.70 0.134% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.78 +/- 0.16 0.028% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 12.00 +/- 1.45 0.020% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 13.39 +/- 1.30 0.012% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 17.82 +/- 1.17 0.001% * 0.1149% (0.12 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 17.86 +/- 0.87 0.002% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 18.37 +/- 1.90 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 19.95 +/- 1.27 0.001% * 0.1087% (0.11 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.16 +/- 0.56 0.009% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 18.48 +/- 0.97 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 12.69 +/- 0.84 0.010% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.77 +/- 0.80 0.001% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 15.06 +/- 1.19 0.004% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 24.26 +/- 1.30 0.000% * 0.0431% (0.04 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 18.66 +/- 1.02 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 25.82 +/- 2.01 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 26.38 +/- 1.30 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.94, 1.48, 42.31 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.25, residual support = 101.5: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.954% * 99.4293% (1.00 10.00 4.25 101.48) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 7.54 +/- 1.96 0.040% * 0.1534% (0.15 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 11.77 +/- 0.45 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.79 +/- 1.97 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 16.46 +/- 1.36 0.000% * 0.1167% (0.12 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.47 +/- 1.28 0.001% * 0.0180% (0.02 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 12.63 +/- 1.29 0.001% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 16.97 +/- 1.71 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.37 +/- 0.61 0.001% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.22 +/- 1.22 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.20 +/- 1.21 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 23.76 +/- 2.56 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 23.28 +/- 2.10 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 30.76 +/- 3.04 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 = 72.0: * O T HB VAL 41 - HA VAL 41 2.94 +/- 0.17 99.440% * 99.0830% (0.69 10.00 4.00 71.95) = 100.000% kept QB LYS+ 33 - HA VAL 41 7.58 +/- 0.38 0.343% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA VAL 41 9.59 +/- 0.37 0.088% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.56 +/- 0.31 0.029% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 11.26 +/- 0.31 0.033% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 12.43 +/- 0.49 0.018% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 13.13 +/- 1.20 0.015% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 11.63 +/- 0.42 0.028% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 17.86 +/- 1.24 0.002% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 22.71 +/- 1.43 0.001% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 18.44 +/- 0.54 0.002% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 18.89 +/- 0.54 0.002% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 22.94 +/- 1.14 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 22.03 +/- 0.62 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.14 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 71.9: * O T QG1 VAL 41 - HA VAL 41 2.68 +/- 0.15 92.637% * 98.7361% (1.00 10.00 4.08 71.95) = 99.994% kept QG1 VAL 43 - HA VAL 41 4.66 +/- 0.20 3.451% * 0.0934% (0.95 1.00 0.02 1.74) = 0.004% QD2 LEU 73 - HA VAL 41 5.07 +/- 0.57 3.035% * 0.0443% (0.45 1.00 0.02 0.02) = 0.001% HG LEU 31 - HA VAL 41 6.48 +/- 0.92 0.688% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HA VAL 41 9.50 +/- 0.48 0.052% * 0.7546% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 41 8.94 +/- 0.36 0.070% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 9.57 +/- 0.72 0.057% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.71 +/- 0.36 0.006% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 15.10 +/- 0.31 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 404 (0.55, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.94, residual support = 72.0: * O T QG2 VAL 41 - HA VAL 41 2.22 +/- 0.15 97.939% * 99.7508% (1.00 10.00 3.94 71.95) = 99.998% kept QD2 LEU 98 - HA VAL 41 4.44 +/- 0.53 2.034% * 0.0944% (0.95 1.00 0.02 30.54) = 0.002% QD2 LEU 63 - HA VAL 41 9.38 +/- 0.65 0.023% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 12.78 +/- 1.20 0.003% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 72.0: * O T HA VAL 41 - HB VAL 41 2.94 +/- 0.17 99.973% * 99.8595% (0.69 10.00 4.00 71.95) = 100.000% kept HA HIS 122 - HB VAL 41 13.45 +/- 1.30 0.014% * 0.0800% (0.55 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 13.13 +/- 0.52 0.013% * 0.0606% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 3.7, residual support = 72.0: * O T QG1 VAL 41 - HB VAL 41 2.14 +/- 0.00 96.416% * 98.7361% (0.69 10.00 3.70 71.95) = 99.997% kept QG1 VAL 43 - HB VAL 41 3.95 +/- 0.41 3.059% * 0.0934% (0.65 1.00 0.02 1.74) = 0.003% HG LEU 31 - HB VAL 41 6.42 +/- 0.93 0.274% * 0.0599% (0.42 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 41 7.68 +/- 0.76 0.055% * 0.1954% (0.14 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB VAL 41 6.62 +/- 0.90 0.184% * 0.0443% (0.31 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 11.13 +/- 0.55 0.005% * 0.7546% (0.52 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 11.37 +/- 1.04 0.005% * 0.0305% (0.21 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 14.17 +/- 0.57 0.001% * 0.0639% (0.44 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 15.42 +/- 0.41 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 = 0.684, support = 3.66, residual support = 68.2: * O T QG2 VAL 41 - HB VAL 41 2.12 +/- 0.02 55.440% * 88.7368% (0.69 10.00 3.76 71.95) = 90.846% kept QD2 LEU 98 - HB VAL 41 2.33 +/- 0.59 44.555% * 11.1254% (0.65 1.00 2.65 30.54) = 9.154% kept QD2 LEU 63 - HB VAL 41 10.37 +/- 0.60 0.004% * 0.0538% (0.42 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 12.71 +/- 1.20 0.002% * 0.0839% (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 = 3.94, residual support = 72.0: * O T HA VAL 41 - QG2 VAL 41 2.22 +/- 0.15 99.984% * 99.8595% (1.00 10.00 3.94 71.95) = 100.000% kept HA PHE 45 - QG2 VAL 41 10.31 +/- 0.25 0.012% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 12.47 +/- 1.09 0.005% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 3.76, residual support = 72.0: * O T HB VAL 41 - QG2 VAL 41 2.12 +/- 0.02 99.682% * 99.0830% (0.69 10.00 3.76 71.95) = 100.000% kept HG12 ILE 103 - QG2 VAL 41 7.19 +/- 0.73 0.081% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 VAL 41 6.26 +/- 0.64 0.192% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 9.10 +/- 0.67 0.018% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 10.39 +/- 0.55 0.008% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 9.61 +/- 0.49 0.012% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 12.22 +/- 0.38 0.003% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 13.11 +/- 1.00 0.002% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 16.86 +/- 1.03 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 14.22 +/- 0.46 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 19.14 +/- 1.18 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 15.51 +/- 0.55 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 17.17 +/- 0.72 0.000% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 19.51 +/- 1.08 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.76, 0.55, 21.65 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 3.81, residual support = 70.9: * O T QG1 VAL 41 - QG2 VAL 41 2.09 +/- 0.01 76.213% * 90.6215% (1.00 10.00 3.83 71.95) = 98.504% kept QG1 VAL 43 - QG2 VAL 41 2.94 +/- 0.35 12.561% * 8.3043% (0.95 1.00 1.94 1.74) = 1.488% kept HG LEU 31 - QG2 VAL 41 3.65 +/- 0.75 9.120% * 0.0550% (0.61 1.00 0.02 0.02) = 0.007% QD2 LEU 73 - QG2 VAL 41 4.35 +/- 0.71 2.031% * 0.0406% (0.45 1.00 0.02 0.02) = 0.001% T QG2 VAL 18 - QG2 VAL 41 8.76 +/- 0.46 0.015% * 0.6926% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG2 VAL 41 7.96 +/- 0.51 0.028% * 0.1793% (0.20 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 41 8.13 +/- 0.82 0.028% * 0.0280% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 11.14 +/- 0.33 0.003% * 0.0586% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 13.23 +/- 0.32 0.001% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.55, 0.55, 21.65 ppm): 1 diagonal assignment: * QG2 VAL 41 - QG2 VAL 41 (1.00) kept Peak 413 (4.44, 4.44, 60.39 ppm): 2 diagonal assignments: * HA VAL 42 - HA VAL 42 (1.00) kept HA PHE 55 - HA PHE 55 (0.13) kept Peak 414 (1.39, 4.44, 60.39 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 4.17, residual support = 84.0: * O T HB VAL 42 - HA VAL 42 2.96 +/- 0.08 96.214% * 97.8517% (0.87 10.00 4.17 83.96) = 99.996% kept QB LEU 98 - HA VAL 42 5.47 +/- 0.29 2.596% * 0.0862% (0.76 1.00 0.02 0.68) = 0.002% T HB2 LYS+ 112 - HA PHE 55 7.00 +/- 0.59 0.642% * 0.1824% (0.16 10.00 0.02 3.07) = 0.001% HB3 LEU 73 - HA VAL 42 8.37 +/- 0.62 0.240% * 0.0903% (0.80 1.00 0.02 4.64) = 0.000% HG3 LYS+ 106 - HA VAL 42 8.62 +/- 0.72 0.183% * 0.0639% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 12.39 +/- 0.59 0.019% * 0.1041% (0.92 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 11.43 +/- 0.59 0.031% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 13.13 +/- 0.90 0.014% * 0.0862% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA VAL 42 13.49 +/- 2.02 0.024% * 0.0506% (0.45 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 19.30 +/- 0.32 0.001% * 0.7749% (0.69 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 15.07 +/- 0.58 0.006% * 0.0979% (0.87 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 18.20 +/- 0.58 0.002% * 0.2303% (0.20 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 14.05 +/- 0.79 0.009% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 15.10 +/- 1.90 0.007% * 0.0230% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 19.19 +/- 1.25 0.001% * 0.1089% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 15.43 +/- 0.80 0.005% * 0.0129% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 19.51 +/- 0.73 0.001% * 0.0213% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 18.41 +/- 0.69 0.002% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 19.33 +/- 0.40 0.001% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 21.64 +/- 0.31 0.001% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 24.72 +/- 1.94 0.000% * 0.0256% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 22.14 +/- 1.37 0.001% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 27.96 +/- 0.67 0.000% * 0.0245% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 29.33 +/- 0.96 0.000% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 84.0: * O T QG1 VAL 42 - HA VAL 42 2.46 +/- 0.27 98.724% * 98.1799% (0.97 10.00 4.00 83.96) = 100.000% kept T QB ALA 64 - HA VAL 42 7.94 +/- 0.49 0.101% * 0.2013% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA PHE 55 5.81 +/- 1.21 1.148% * 0.0164% (0.16 1.00 0.02 3.07) = 0.000% T QB ALA 47 - HA PHE 55 11.49 +/- 0.66 0.012% * 0.2389% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.60 +/- 0.22 0.003% * 1.0151% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 13.45 +/- 0.49 0.005% * 0.2311% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 12.66 +/- 0.71 0.006% * 0.0474% (0.05 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 18.41 +/- 1.35 0.001% * 0.0699% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 416 (0.15, 4.44, 60.39 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 84.0: * O T QG2 VAL 42 - HA VAL 42 2.34 +/- 0.35 99.893% * 99.6660% (0.80 10.00 4.00 83.96) = 100.000% kept QG2 VAL 75 - HA VAL 42 8.09 +/- 0.49 0.102% * 0.0805% (0.65 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HA PHE 55 14.82 +/- 0.68 0.003% * 0.2346% (0.19 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 16.18 +/- 0.52 0.001% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.44, 1.39, 32.90 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.17, residual support = 84.0: * O T HA VAL 42 - HB VAL 42 2.96 +/- 0.08 98.678% * 97.9628% (0.87 10.00 4.17 83.96) = 99.997% kept T HA PHE 55 - HB2 LYS+ 112 7.00 +/- 0.59 0.659% * 0.3914% (0.35 10.00 0.02 3.07) = 0.003% HA ALA 110 - HB2 LYS+ 112 7.11 +/- 0.51 0.552% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB VAL 42 9.94 +/- 0.63 0.075% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 18.20 +/- 0.58 0.002% * 0.5546% (0.49 10.00 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 19.30 +/- 0.32 0.001% * 0.6913% (0.61 10.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 14.01 +/- 0.43 0.009% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 14.05 +/- 0.35 0.009% * 0.0515% (0.46 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 15.19 +/- 0.49 0.006% * 0.0364% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.91 +/- 0.33 0.006% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 18.93 +/- 0.59 0.001% * 0.0368% (0.33 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 20.06 +/- 0.90 0.001% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 20.86 +/- 0.90 0.001% * 0.0259% (0.23 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 32.96 +/- 0.62 0.000% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.784, support = 4.5, residual support = 103.0: * O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.02 77.447% * 65.1690% (0.84 10.00 4.17 83.96) = 87.348% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.66 +/- 0.24 22.331% * 32.7352% (0.42 10.00 6.74 234.65) = 12.651% kept QB ALA 64 - HB VAL 42 5.76 +/- 0.53 0.219% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 14.24 +/- 0.69 0.001% * 0.4755% (0.61 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 14.38 +/- 0.30 0.001% * 0.4599% (0.59 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.33 +/- 0.29 0.001% * 0.6738% (0.87 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 18.35 +/- 1.44 0.000% * 0.4639% (0.60 10.00 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 15.05 +/- 0.46 0.001% * 0.0094% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 4.09, residual support = 84.0: * O T QG2 VAL 42 - HB VAL 42 2.12 +/- 0.01 99.974% * 99.1635% (0.69 10.00 4.09 83.96) = 100.000% kept QG2 VAL 75 - HB VAL 42 8.54 +/- 0.52 0.025% * 0.0801% (0.56 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 15.39 +/- 0.48 0.001% * 0.6998% (0.49 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 18.75 +/- 0.29 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 = 4.17, residual support = 84.0: * O T HB VAL 42 - QG1 VAL 42 2.12 +/- 0.02 99.604% * 96.3200% (0.84 10.00 4.17 83.96) = 100.000% kept HB3 LEU 73 - QG1 VAL 42 6.56 +/- 0.72 0.151% * 0.0889% (0.77 1.00 0.02 4.64) = 0.000% QB LEU 98 - QG1 VAL 42 6.74 +/- 0.44 0.106% * 0.0849% (0.74 1.00 0.02 0.68) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 8.10 +/- 0.77 0.039% * 0.0629% (0.55 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.18 +/- 0.76 0.036% * 0.0540% (0.47 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 10.23 +/- 0.52 0.008% * 0.0963% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 10.74 +/- 1.75 0.016% * 0.0498% (0.43 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 14.38 +/- 0.30 0.001% * 0.7627% (0.66 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 14.24 +/- 0.69 0.001% * 0.6587% (0.57 10.00 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 15.33 +/- 0.29 0.001% * 0.8318% (0.72 10.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 11.09 +/- 0.57 0.005% * 0.1025% (0.89 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 10.05 +/- 0.63 0.010% * 0.0467% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 9.73 +/- 0.93 0.013% * 0.0296% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 13.07 +/- 0.82 0.002% * 0.0849% (0.74 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 13.35 +/- 0.52 0.002% * 0.0768% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 12.14 +/- 0.87 0.003% * 0.0343% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 15.19 +/- 1.17 0.001% * 0.1072% (0.93 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 15.23 +/- 0.55 0.001% * 0.0543% (0.47 1.00 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 15.98 +/- 0.25 0.001% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 18.54 +/- 1.35 0.000% * 0.0832% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 21.55 +/- 1.54 0.000% * 0.0925% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 21.55 +/- 1.01 0.000% * 0.0885% (0.77 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 19.94 +/- 0.91 0.000% * 0.0430% (0.37 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 22.47 +/- 0.72 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 = 84.0: * O T QG2 VAL 42 - QG1 VAL 42 2.04 +/- 0.06 99.899% * 98.9960% (0.77 10.00 4.00 83.96) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 6.83 +/- 0.46 0.079% * 0.0800% (0.62 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 12.88 +/- 0.75 0.002% * 0.8549% (0.67 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.53 +/- 0.26 0.020% * 0.0691% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.44, 0.15, 20.83 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 84.0: * O T HA VAL 42 - QG2 VAL 42 2.34 +/- 0.35 99.849% * 99.2010% (0.80 10.00 4.00 83.96) = 100.000% kept HA GLN 17 - QG2 VAL 42 9.03 +/- 1.06 0.113% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 14.82 +/- 0.68 0.003% * 0.5616% (0.45 10.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 11.87 +/- 0.89 0.016% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.29 +/- 0.46 0.006% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 11.76 +/- 0.41 0.010% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 15.85 +/- 0.90 0.002% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 4.09, residual support = 84.0: * O T HB VAL 42 - QG2 VAL 42 2.12 +/- 0.01 99.482% * 98.4381% (0.69 10.00 4.09 83.96) = 100.000% kept QB LEU 98 - QG2 VAL 42 5.87 +/- 0.68 0.276% * 0.0867% (0.61 1.00 0.02 0.68) = 0.000% HB3 LEU 73 - QG2 VAL 42 7.48 +/- 1.22 0.127% * 0.0909% (0.64 1.00 0.02 4.64) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 8.08 +/- 0.71 0.038% * 0.0642% (0.45 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 10.36 +/- 2.06 0.032% * 0.0509% (0.36 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 9.72 +/- 1.45 0.023% * 0.0552% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 10.39 +/- 0.71 0.008% * 0.1048% (0.74 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 10.71 +/- 0.73 0.007% * 0.0984% (0.69 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 15.39 +/- 0.48 0.001% * 0.7795% (0.55 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 12.02 +/- 1.48 0.004% * 0.0867% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 15.19 +/- 1.01 0.001% * 0.1095% (0.77 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 13.30 +/- 1.16 0.002% * 0.0350% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.37, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 84.0: * O T QG1 VAL 42 - QG2 VAL 42 2.04 +/- 0.06 99.435% * 98.8869% (0.77 10.00 4.00 83.96) = 100.000% kept QB ALA 64 - QG2 VAL 42 5.28 +/- 0.83 0.562% * 0.0203% (0.16 1.00 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 12.88 +/- 0.75 0.002% * 1.0224% (0.80 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 14.54 +/- 1.25 0.001% * 0.0704% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.15, 0.15, 20.83 ppm): 1 diagonal assignment: * QG2 VAL 42 - QG2 VAL 42 (0.64) kept Peak 429 (4.67, 4.67, 60.29 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 430 (1.77, 4.67, 60.29 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.2: * O T HB VAL 43 - HA VAL 43 2.97 +/- 0.04 99.967% * 99.7401% (0.97 10.00 3.30 60.15) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 12.69 +/- 0.71 0.017% * 0.1031% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 13.68 +/- 0.47 0.011% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 15.54 +/- 0.73 0.005% * 0.1024% (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 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.888, support = 4.3, residual support = 58.9: * O T QG1 VAL 43 - HA VAL 43 2.64 +/- 0.18 64.320% * 95.4174% (0.90 10.00 4.37 60.15) = 97.661% kept QD2 LEU 73 - HA VAL 43 3.99 +/- 1.78 35.003% * 4.1982% (0.53 1.00 1.50 7.90) = 2.338% kept QG1 VAL 41 - HA VAL 43 7.31 +/- 0.30 0.148% * 0.1055% (0.99 1.00 0.02 1.74) = 0.000% HG LEU 31 - HA VAL 43 6.76 +/- 0.55 0.209% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA VAL 43 7.08 +/- 0.80 0.190% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 43 8.47 +/- 0.41 0.064% * 0.0602% (0.57 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 8.84 +/- 0.40 0.048% * 0.0265% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.80 +/- 0.34 0.008% * 0.0296% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.71 +/- 0.31 0.008% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 432 (0.06, 4.67, 60.29 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 60.1: * O T QG2 VAL 43 - HA VAL 43 2.19 +/- 0.13 97.838% * 98.9143% (0.69 10.00 3.00 60.15) = 99.979% kept T QD2 LEU 31 - HA VAL 43 4.62 +/- 0.55 1.939% * 1.0457% (0.73 10.00 0.02 0.02) = 0.021% QG2 VAL 83 - HA VAL 43 6.28 +/- 0.69 0.223% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.67, 1.77, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.2: * O T HA VAL 43 - HB VAL 43 2.97 +/- 0.04 99.929% * 99.8083% (0.97 10.00 3.30 60.15) = 100.000% kept HA HIS 22 - HB VAL 43 12.34 +/- 0.90 0.021% * 0.0799% (0.77 1.00 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 10.76 +/- 0.49 0.046% * 0.0222% (0.21 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.25 +/- 0.62 0.004% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 3.73, residual support = 60.2: * O T QG1 VAL 43 - HB VAL 43 2.12 +/- 0.02 98.931% * 97.7514% (0.87 10.00 3.73 60.15) = 99.999% kept T QG1 VAL 41 - HB VAL 43 7.58 +/- 0.46 0.053% * 1.0803% (0.96 10.00 0.02 1.74) = 0.001% QD2 LEU 73 - HB VAL 43 6.29 +/- 1.83 0.914% * 0.0573% (0.51 1.00 0.02 7.90) = 0.001% T QG2 VAL 18 - HB VAL 43 9.11 +/- 0.78 0.018% * 0.7487% (0.66 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 43 7.62 +/- 0.56 0.053% * 0.0749% (0.66 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.14 +/- 0.62 0.017% * 0.0617% (0.55 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.85 +/- 0.44 0.006% * 0.1682% (0.15 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 11.13 +/- 0.49 0.005% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 11.75 +/- 0.45 0.004% * 0.0303% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.06, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.1: * O T QG2 VAL 43 - HB VAL 43 2.12 +/- 0.02 99.103% * 98.9143% (0.66 10.00 2.89 60.15) = 99.997% kept T QD2 LEU 31 - HB VAL 43 5.78 +/- 0.51 0.298% * 1.0457% (0.70 10.00 0.02 0.02) = 0.003% QG2 VAL 83 - HB VAL 43 5.37 +/- 0.81 0.599% * 0.0400% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 4.37, residual support = 60.2: * O T HA VAL 43 - QG1 VAL 43 2.64 +/- 0.18 99.792% * 99.8083% (0.90 10.00 4.37 60.15) = 100.000% kept HA LEU 71 - QG1 VAL 43 7.75 +/- 0.36 0.174% * 0.0222% (0.20 1.00 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 10.81 +/- 0.61 0.023% * 0.0799% (0.72 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.31 +/- 0.42 0.010% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 3.73, residual support = 60.2: * O T HB VAL 43 - QG1 VAL 43 2.12 +/- 0.02 99.978% * 99.7401% (0.87 10.00 3.73 60.15) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 8.96 +/- 0.48 0.019% * 0.1031% (0.89 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 13.28 +/- 0.52 0.002% * 0.1024% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 13.59 +/- 0.39 0.001% * 0.0544% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 439 (0.76, 0.76, 21.16 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (0.80) kept Peak 440 (0.06, 0.76, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.615, support = 3.85, residual support = 60.1: * O T QG2 VAL 43 - QG1 VAL 43 2.05 +/- 0.04 90.756% * 98.9143% (0.62 10.00 3.85 60.15) = 99.899% kept T QD2 LEU 31 - QG1 VAL 43 3.29 +/- 0.52 8.645% * 1.0457% (0.65 10.00 0.02 0.02) = 0.101% QG2 VAL 83 - QG1 VAL 43 4.96 +/- 0.53 0.599% * 0.0400% (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 442 (1.77, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.2: * O T HB VAL 43 - QG2 VAL 43 2.12 +/- 0.02 99.678% * 99.3815% (0.66 10.00 2.89 60.15) = 99.999% kept T HB VAL 43 - QD2 LEU 31 5.78 +/- 0.51 0.299% * 0.2851% (0.19 10.00 0.02 0.02) = 0.001% QD LYS+ 81 - QG2 VAL 43 11.35 +/- 0.65 0.005% * 0.1021% (0.68 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 43 11.46 +/- 0.54 0.004% * 0.1028% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 10.23 +/- 0.80 0.009% * 0.0295% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 13.20 +/- 0.57 0.002% * 0.0542% (0.36 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 12.44 +/- 0.71 0.003% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 14.25 +/- 0.84 0.001% * 0.0293% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 443 (0.76, 0.06, 21.48 ppm): 18 chemical-shift based assignments, quality = 0.541, support = 4.14, residual support = 85.9: * O T QG1 VAL 43 - QG2 VAL 43 2.05 +/- 0.04 45.211% * 79.1461% (0.62 10.00 3.85 60.15) = 84.490% kept O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 36.770% * 17.3931% (0.14 10.00 5.88 232.48) = 15.101% kept QD2 LEU 73 - QG2 VAL 43 4.41 +/- 1.63 7.970% * 1.7412% (0.36 1.00 0.75 7.90) = 0.328% QD2 LEU 73 - QD2 LEU 31 3.46 +/- 0.82 4.117% * 0.5541% (0.10 1.00 0.83 3.32) = 0.054% T QG1 VAL 43 - QD2 LEU 31 3.29 +/- 0.52 4.338% * 0.2271% (0.18 10.00 0.02 0.02) = 0.023% T HG LEU 31 - QG2 VAL 43 4.98 +/- 0.53 0.268% * 0.6062% (0.47 10.00 0.02 0.02) = 0.004% QG1 VAL 41 - QD2 LEU 31 3.92 +/- 0.51 1.136% * 0.0251% (0.20 1.00 0.02 0.02) = 0.001% QG1 VAL 41 - QG2 VAL 43 6.48 +/- 0.33 0.046% * 0.0875% (0.68 1.00 0.02 1.74) = 0.000% QG2 THR 46 - QG2 VAL 43 6.95 +/- 0.35 0.031% * 0.0500% (0.39 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QG2 VAL 43 7.41 +/- 0.75 0.024% * 0.0606% (0.47 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 6.36 +/- 0.33 0.053% * 0.0063% (0.05 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 8.09 +/- 0.57 0.013% * 0.0220% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 8.30 +/- 0.67 0.011% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.73 +/- 0.35 0.002% * 0.0245% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 10.02 +/- 0.32 0.003% * 0.0143% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 10.32 +/- 0.32 0.003% * 0.0136% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 10.09 +/- 0.52 0.003% * 0.0039% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.62 +/- 0.48 0.001% * 0.0070% (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 2.75 +/- 0.26 99.716% * 97.1917% (1.00 10.00 2.68 34.98) = 100.000% kept HB3 PHE 72 - HA ASP- 44 8.18 +/- 0.97 0.211% * 0.0953% (0.98 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 14.60 +/- 1.33 0.006% * 0.9527% (0.98 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 16.85 +/- 2.05 0.004% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 44 11.62 +/- 0.53 0.022% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 13.08 +/- 0.72 0.011% * 0.0629% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 11.87 +/- 0.89 0.026% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 23.23 +/- 3.07 0.001% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 16.41 +/- 0.88 0.003% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 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 2.69 +/- 0.35 98.881% * 98.4998% (1.00 10.00 3.31 34.98) = 99.999% kept HB3 PRO 93 - HA ASP- 44 6.44 +/- 0.63 0.749% * 0.0753% (0.76 1.00 0.02 0.02) = 0.001% T QB ALA 84 - HA ASP- 44 9.51 +/- 0.50 0.070% * 0.7887% (0.80 10.00 0.02 0.02) = 0.001% HB2 LEU 63 - HA ASP- 44 8.83 +/- 0.60 0.114% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 9.20 +/- 0.41 0.080% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 10.23 +/- 0.60 0.045% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 10.24 +/- 0.79 0.039% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 13.01 +/- 0.55 0.010% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 14.32 +/- 0.66 0.005% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 18.38 +/- 1.03 0.001% * 0.0951% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 16.45 +/- 0.49 0.002% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 15.88 +/- 0.30 0.003% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.76 +/- 0.31 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.0: * O T HA ASP- 44 - HB2 ASP- 44 2.75 +/- 0.26 99.696% * 98.1053% (1.00 10.00 2.68 34.98) = 100.000% kept HA ALA 57 - HB2 ASP- 44 7.63 +/- 0.53 0.251% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 44 11.58 +/- 0.54 0.023% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 16.86 +/- 1.60 0.003% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.79 +/- 0.73 0.007% * 0.0928% (0.95 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 24.17 +/- 2.92 0.000% * 0.9789% (1.00 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 14.30 +/- 0.70 0.007% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 16.08 +/- 0.45 0.003% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.80 +/- 1.07 0.004% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 16.06 +/- 0.60 0.003% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 16.06 +/- 0.28 0.003% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 22.20 +/- 1.79 0.001% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 449 (2.27, 2.27, 38.87 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (1.00) kept Peak 450 (1.34, 2.27, 38.87 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.3, residual support = 35.0: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.943% * 99.2040% (1.00 10.00 2.30 34.98) = 100.000% kept HB3 PRO 93 - HB2 ASP- 44 7.01 +/- 0.87 0.033% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 ASP- 44 7.84 +/- 1.02 0.016% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 10.66 +/- 0.85 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 10.70 +/- 0.70 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 10.67 +/- 0.60 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 13.23 +/- 0.41 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 12.40 +/- 0.71 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 15.75 +/- 0.72 0.000% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 18.16 +/- 1.03 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 17.14 +/- 0.99 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 16.17 +/- 0.54 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 20.87 +/- 0.56 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 2.69 +/- 0.35 99.676% * 99.3093% (1.00 10.00 3.31 34.98) = 100.000% kept HA ALA 57 - HB3 ASP- 44 7.48 +/- 0.72 0.266% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 11.23 +/- 0.57 0.028% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 14.01 +/- 0.65 0.006% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 14.10 +/- 1.10 0.009% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 15.86 +/- 0.44 0.003% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 15.37 +/- 0.99 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 15.99 +/- 0.32 0.003% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 16.59 +/- 0.39 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 17.31 +/- 1.64 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 24.68 +/- 3.01 0.000% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 22.66 +/- 1.92 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 452 (2.27, 1.34, 38.87 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.3, residual support = 35.0: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.957% * 99.4398% (1.00 10.00 2.30 34.98) = 100.000% kept HB3 PHE 72 - HB3 ASP- 44 6.94 +/- 1.12 0.040% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 12.94 +/- 0.56 0.001% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 13.39 +/- 1.27 0.001% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 12.99 +/- 1.41 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 15.22 +/- 2.03 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 12.73 +/- 1.13 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 16.01 +/- 1.24 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 21.70 +/- 3.05 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 453 (1.34, 1.34, 38.87 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (1.00) kept Peak 454 (4.86, 4.86, 58.73 ppm): 1 diagonal assignment: * HA PHE 45 - HA PHE 45 (1.00) kept Peak 455 (3.05, 4.86, 58.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.1: * O T HB2 PHE 45 - HA PHE 45 3.07 +/- 0.01 99.541% * 99.8680% (1.00 10.00 3.31 77.06) = 100.000% kept HB2 CYS 21 - HA PHE 45 7.83 +/- 0.74 0.453% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA PHE 45 15.69 +/- 0.73 0.006% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (2.42, 4.86, 58.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.1: * O T HB3 PHE 45 - HA PHE 45 2.54 +/- 0.06 99.963% * 99.6736% (1.00 10.00 4.00 77.06) = 100.000% kept HB VAL 107 - HA PHE 45 10.96 +/- 0.25 0.016% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 11.23 +/- 0.58 0.014% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 15.01 +/- 0.49 0.002% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 17.13 +/- 0.82 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 16.74 +/- 0.96 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 15.96 +/- 0.42 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 = 77.1: * O T HA PHE 45 - HB2 PHE 45 3.07 +/- 0.01 99.986% * 99.9145% (1.00 10.00 3.31 77.06) = 100.000% kept HA VAL 41 - HB2 PHE 45 13.88 +/- 0.25 0.012% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 18.81 +/- 0.81 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 77.1: * O T HB3 PHE 45 - HB2 PHE 45 1.75 +/- 0.00 99.993% * 99.6736% (1.00 10.00 3.31 77.06) = 100.000% kept HB VAL 107 - HB2 PHE 45 9.28 +/- 0.31 0.005% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 10.79 +/- 0.56 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 14.21 +/- 0.52 0.000% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 19.30 +/- 0.71 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 16.22 +/- 0.46 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 18.14 +/- 0.98 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 = 77.1: * O T HA PHE 45 - HB3 PHE 45 2.54 +/- 0.06 99.997% * 99.9145% (1.00 10.00 4.00 77.06) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.52 +/- 0.10 0.003% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 20.28 +/- 0.83 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 77.1: * O T HB2 PHE 45 - HB3 PHE 45 1.75 +/- 0.00 99.996% * 99.8680% (1.00 10.00 3.31 77.06) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 9.94 +/- 0.87 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 14.85 +/- 0.79 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 2.51 +/- 0.07 99.994% * 98.0423% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.89 +/- 0.32 0.004% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 21.72 +/- 2.23 0.000% * 0.5934% (0.61 10.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 25.61 +/- 0.38 0.000% * 0.9714% (0.99 10.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 17.86 +/- 1.18 0.001% * 0.0871% (0.89 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 19.31 +/- 0.82 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 21.01 +/- 1.35 0.000% * 0.0532% (0.54 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 30.22 +/- 0.60 0.000% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 28.77 +/- 1.74 0.000% * 0.0384% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 3.23 +/- 0.02 95.568% * 97.3989% (1.00 10.00 3.00 34.52) = 99.997% kept QD1 ILE 19 - HA SER 13 7.82 +/- 1.88 3.599% * 0.0492% (0.51 1.00 0.02 0.02) = 0.002% QG1 VAL 41 - HA SER 37 8.30 +/- 0.15 0.337% * 0.0624% (0.64 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA THR 46 9.17 +/- 0.93 0.218% * 0.0955% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 46 10.52 +/- 0.18 0.081% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.26 +/- 1.41 0.048% * 0.0578% (0.59 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 17.84 +/- 1.83 0.004% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 37 12.98 +/- 0.63 0.025% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 13.34 +/- 0.21 0.019% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 13.50 +/- 0.60 0.018% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 13.76 +/- 0.27 0.016% * 0.0663% (0.68 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.60 +/- 0.34 0.001% * 0.9651% (0.99 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 16.17 +/- 0.69 0.006% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 15.88 +/- 0.31 0.007% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 15.97 +/- 1.94 0.008% * 0.0381% (0.39 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 13.28 +/- 0.58 0.021% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 16.87 +/- 1.79 0.006% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.24 +/- 0.32 0.003% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 15.99 +/- 0.58 0.007% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 17.77 +/- 2.70 0.006% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 22.19 +/- 1.62 0.001% * 0.0405% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 5.48 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 2.51 +/- 0.07 99.978% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 11.77 +/- 0.44 0.010% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 13.80 +/- 0.90 0.004% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.78 +/- 0.28 0.006% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 21.72 +/- 2.23 0.000% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 25.61 +/- 0.38 0.000% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 17.30 +/- 0.77 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 19.29 +/- 0.29 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 467 (3.44, 3.44, 70.99 ppm): 1 diagonal assignment: * HB THR 46 - HB THR 46 (1.00) kept Peak 468 (0.75, 3.44, 70.99 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HB THR 46 2.17 +/- 0.01 99.898% * 99.5878% (1.00 10.00 3.00 34.52) = 100.000% kept QG2 VAL 18 - HB THR 46 7.39 +/- 0.90 0.086% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 10.19 +/- 0.25 0.010% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 11.75 +/- 0.70 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 15.25 +/- 0.40 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 18.17 +/- 0.39 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 15.13 +/- 0.66 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 3.23 +/- 0.02 99.832% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA GLN 17 - QG2 THR 46 12.09 +/- 0.63 0.038% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG2 THR 46 11.26 +/- 0.45 0.058% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 17.84 +/- 1.83 0.005% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.58 +/- 0.39 0.048% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.60 +/- 0.34 0.001% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 14.57 +/- 0.61 0.012% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.89 +/- 0.34 0.005% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 13.75 +/- 0.47 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 16.79 +/- 0.69 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 471 (0.75, 0.75, 18.88 ppm): 1 diagonal assignment: * QG2 THR 46 - QG2 THR 46 (1.00) kept Peak 472 (4.56, 4.56, 52.00 ppm): 1 diagonal assignment: * HA ALA 47 - HA ALA 47 (1.00) kept Peak 473 (0.37, 4.56, 52.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 10.7: * O T QB ALA 47 - HA ALA 47 2.13 +/- 0.02 99.997% * 99.0048% (0.95 10.00 2.00 10.67) = 100.000% kept T QG1 VAL 42 - HA ALA 47 13.37 +/- 0.57 0.002% * 0.9079% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 15.11 +/- 0.50 0.001% * 0.0323% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 17.90 +/- 0.97 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 = 0.942, support = 1.99, residual support = 10.6: * O T HA ALA 47 - QB ALA 47 2.13 +/- 0.02 92.144% * 93.4432% (0.95 10.00 2.00 10.67) = 99.556% kept HA CYS 50 - QB ALA 47 3.70 +/- 0.71 6.970% * 5.5081% (0.42 1.00 2.63 7.26) = 0.444% HA TRP 49 - QB ALA 47 4.68 +/- 0.15 0.839% * 0.0260% (0.26 1.00 0.02 14.88) = 0.000% HA VAL 108 - QB ALA 47 9.40 +/- 0.49 0.013% * 0.0916% (0.93 1.00 0.02 0.02) = 0.000% T HA ALA 47 - QG1 VAL 42 13.37 +/- 0.57 0.002% * 0.7157% (0.72 10.00 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 9.51 +/- 0.25 0.012% * 0.0702% (0.71 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB ALA 47 10.15 +/- 0.73 0.009% * 0.0384% (0.39 1.00 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 10.69 +/- 0.63 0.006% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 12.93 +/- 0.23 0.002% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 14.28 +/- 1.26 0.001% * 0.0321% (0.32 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 13.10 +/- 0.40 0.002% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 17.25 +/- 0.61 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 475 (0.37, 0.37, 21.60 ppm): 2 diagonal assignments: * QB ALA 47 - QB ALA 47 (0.89) kept QG1 VAL 42 - QG1 VAL 42 (0.63) kept Peak 476 (3.99, 3.99, 61.71 ppm): 3 diagonal assignments: * HA SER 48 - HA SER 48 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.35) kept HA VAL 70 - HA VAL 70 (0.06) kept Peak 477 (3.94, 3.99, 61.71 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.87, residual support = 9.71: * O T QB SER 48 - HA SER 48 2.27 +/- 0.08 99.215% * 95.7613% (1.00 10.00 1.87 9.71) = 99.998% kept T QB SER 85 - HB2 SER 82 5.24 +/- 0.26 0.691% * 0.2728% (0.27 10.00 0.02 2.00) = 0.002% HA2 GLY 51 - HA SER 48 8.29 +/- 0.76 0.052% * 0.0918% (0.90 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 15.51 +/- 0.99 0.001% * 0.6206% (0.61 10.00 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 15.00 +/- 1.39 0.001% * 0.4499% (0.44 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 13.68 +/- 0.37 0.002% * 0.1003% (0.98 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 10.53 +/- 1.34 0.013% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.56 +/- 0.74 0.010% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 16.92 +/- 0.75 0.001% * 0.1508% (0.15 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 22.68 +/- 0.74 0.000% * 0.6619% (0.65 10.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 13.92 +/- 1.06 0.002% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 24.15 +/- 1.01 0.000% * 0.6206% (0.61 10.00 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 15.60 +/- 0.37 0.001% * 0.0441% (0.43 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 14.81 +/- 1.09 0.002% * 0.0215% (0.21 1.00 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 11.31 +/- 0.34 0.007% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 24.21 +/- 0.58 0.000% * 0.2331% (0.23 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 22.36 +/- 0.40 0.000% * 0.1414% (0.14 10.00 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 17.38 +/- 0.53 0.001% * 0.0228% (0.22 1.00 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 16.79 +/- 0.67 0.001% * 0.0158% (0.15 1.00 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 27.29 +/- 0.39 0.000% * 0.2910% (0.28 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 22.82 +/- 0.83 0.000% * 0.0538% (0.53 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 23.97 +/- 1.09 0.000% * 0.0403% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 27.79 +/- 0.51 0.000% * 0.0944% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 28.51 +/- 0.48 0.000% * 0.0968% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 27.64 +/- 0.76 0.000% * 0.0273% (0.27 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 26.79 +/- 0.92 0.000% * 0.0209% (0.20 1.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 22.43 +/- 0.61 0.000% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 27.90 +/- 0.64 0.000% * 0.0237% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 30.89 +/- 0.76 0.000% * 0.0426% (0.42 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 32.52 +/- 0.71 0.000% * 0.0415% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYS 50 - HA CYS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 4.09, residual support = 75.4: * O T HB2 TRP 49 - HA TRP 49 2.54 +/- 0.13 97.024% * 50.9151% (1.00 10.00 4.12 77.46) = 97.261% kept T HB2 TRP 49 - HA CYS 50 4.81 +/- 0.45 2.898% * 47.9899% (0.94 10.00 3.23 3.49) = 2.738% kept T HA2 GLY 109 - HA CYS 50 9.47 +/- 1.15 0.056% * 0.3843% (0.75 10.00 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 13.59 +/- 1.22 0.005% * 0.4077% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 13.77 +/- 0.92 0.004% * 0.0454% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 15.57 +/- 0.49 0.002% * 0.0482% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 13.32 +/- 1.73 0.007% * 0.0065% (0.13 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 19.62 +/- 1.01 0.001% * 0.0476% (0.93 1.00 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 20.23 +/- 0.71 0.000% * 0.0476% (0.93 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 14.74 +/- 0.66 0.003% * 0.0069% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 23.78 +/- 0.46 0.000% * 0.0505% (0.99 1.00 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 24.66 +/- 0.46 0.000% * 0.0505% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 482 (3.15, 4.58, 54.06 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.12, residual support = 77.5: * O T HB3 TRP 49 - HA TRP 49 2.34 +/- 0.10 99.573% * 98.8838% (0.84 10.00 4.12 77.46) = 99.996% kept T HB3 TRP 49 - HA CYS 50 5.84 +/- 0.13 0.423% * 0.9320% (0.79 10.00 0.02 3.49) = 0.004% HB3 PHE 59 - HA CYS 50 13.91 +/- 0.95 0.003% * 0.0893% (0.75 1.00 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.91 +/- 0.60 0.001% * 0.0948% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 483 (4.58, 3.69, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 4.09, residual support = 75.4: * O T HA TRP 49 - HB2 TRP 49 2.54 +/- 0.13 96.908% * 51.0809% (1.00 10.00 4.12 77.46) = 97.254% kept T HA CYS 50 - HB2 TRP 49 4.81 +/- 0.45 2.892% * 48.3205% (0.95 10.00 3.23 3.49) = 2.746% kept HA ALA 47 - HB2 TRP 49 7.32 +/- 0.26 0.191% * 0.0142% (0.28 1.00 0.02 14.88) = 0.000% T HA1 GLY 109 - HB2 TRP 49 14.00 +/- 1.29 0.005% * 0.4930% (0.97 10.00 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 14.78 +/- 0.93 0.003% * 0.0101% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 20.39 +/- 0.70 0.000% * 0.0483% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 29.87 +/- 0.82 0.000% * 0.0330% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 484 (3.69, 3.69, 29.61 ppm): 1 diagonal assignment: * HB2 TRP 49 - HB2 TRP 49 (1.00) kept Peak 485 (3.15, 3.69, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 77.5: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.9042% (0.84 10.00 3.00 77.46) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 18.29 +/- 1.05 0.000% * 0.0958% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 486 (4.58, 3.15, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 4.12, residual support = 77.5: * O T HA TRP 49 - HB3 TRP 49 2.34 +/- 0.10 99.420% * 98.7661% (0.84 10.00 4.12 77.46) = 99.996% kept T HA CYS 50 - HB3 TRP 49 5.84 +/- 0.13 0.423% * 0.9343% (0.79 10.00 0.02 3.49) = 0.004% HA ALA 47 - HB3 TRP 49 6.99 +/- 0.23 0.154% * 0.0275% (0.23 1.00 0.02 14.88) = 0.000% HA1 GLY 109 - HB3 TRP 49 15.27 +/- 1.07 0.001% * 0.0953% (0.81 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 19.99 +/- 0.67 0.000% * 0.0934% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 15.82 +/- 0.66 0.001% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 30.42 +/- 0.42 0.000% * 0.0639% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 487 (3.69, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 77.5: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 99.6151% (0.84 10.00 3.00 77.46) = 100.000% kept HA2 GLY 109 - HB3 TRP 49 13.75 +/- 1.19 0.001% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 TRP 49 15.19 +/- 0.38 0.000% * 0.0942% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 15.48 +/- 0.61 0.000% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 25.08 +/- 0.75 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 25.63 +/- 0.67 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.45 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 = 1.73, residual support = 7.22: * O T QB CYS 50 - HA CYS 50 2.24 +/- 0.11 98.718% * 47.3743% (1.00 10.00 1.71 7.27) = 98.646% kept T QB CYS 50 - HA TRP 49 4.83 +/- 0.28 1.226% * 52.3580% (0.94 10.00 3.16 3.49) = 1.354% kept QE LYS+ 74 - HA CYS 50 10.33 +/- 2.18 0.024% * 0.0554% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 9.65 +/- 0.81 0.019% * 0.0179% (0.32 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 12.69 +/- 1.24 0.004% * 0.0522% (0.94 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 10.92 +/- 0.98 0.009% * 0.0189% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 18.38 +/- 2.38 0.000% * 0.0189% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 21.29 +/- 1.34 0.000% * 0.0179% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 28.81 +/- 1.58 0.000% * 0.0445% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 32.17 +/- 0.59 0.000% * 0.0419% (0.75 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 491 (4.58, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 1.73, residual support = 7.22: * O T HA CYS 50 - QB CYS 50 2.24 +/- 0.11 97.638% * 47.3315% (1.00 10.00 1.71 7.27) = 98.641% kept T HA TRP 49 - QB CYS 50 4.83 +/- 0.28 1.212% * 52.5000% (0.95 10.00 3.16 3.49) = 1.358% kept HA ALA 47 - QB CYS 50 4.81 +/- 0.39 1.110% * 0.0249% (0.45 1.00 0.02 7.26) = 0.001% HA1 GLY 109 - QB CYS 50 10.30 +/- 1.64 0.021% * 0.0554% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 9.93 +/- 1.09 0.018% * 0.0189% (0.34 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 14.45 +/- 1.37 0.002% * 0.0444% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 22.93 +/- 0.57 0.000% * 0.0249% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 492 (2.80, 2.80, 44.93 ppm): 1 diagonal assignment: * QB CYS 50 - QB CYS 50 (1.00) kept Peak 493 (4.51, 3.98, 51.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.16, residual support = 211.8: * O T HA PRO 52 - HD2 PRO 52 3.98 +/- 0.00 98.277% * 99.8323% (1.00 10.00 7.16 211.84) = 99.999% kept HA ALA 91 - HD2 PRO 52 8.76 +/- 1.22 1.266% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HD2 PRO 52 10.29 +/- 0.93 0.403% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 14.19 +/- 0.78 0.051% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 21.54 +/- 1.48 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.21 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 211.8: * O T HB2 PRO 52 - HD2 PRO 52 4.00 +/- 0.07 99.974% * 99.5699% (1.00 10.00 6.63 211.84) = 100.000% kept T HG2 MET 96 - HD2 PRO 52 18.41 +/- 1.17 0.011% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HD2 PRO 52 17.55 +/- 0.77 0.014% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.15 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 = 6.73, residual support = 211.8: * O T HB3 PRO 52 - HD2 PRO 52 3.89 +/- 0.07 82.975% * 98.1836% (1.00 10.00 6.73 211.84) = 99.993% kept HG2 PRO 93 - HD2 PRO 52 5.63 +/- 1.04 13.498% * 0.0303% (0.31 1.00 0.02 0.21) = 0.005% HG2 ARG+ 54 - HD2 PRO 52 6.85 +/- 0.56 3.392% * 0.0368% (0.38 1.00 0.02 0.02) = 0.002% T QB LYS+ 81 - HD2 PRO 52 16.94 +/- 1.86 0.015% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 52 12.41 +/- 1.47 0.101% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 23.70 +/- 0.72 0.002% * 0.9818% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 25.58 +/- 1.37 0.001% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 19.90 +/- 0.69 0.005% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 22.67 +/- 1.29 0.002% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 23.28 +/- 1.26 0.002% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.28 +/- 0.81 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.38 +/- 1.18 0.002% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 27.42 +/- 2.07 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 25.07 +/- 1.23 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.03 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 211.8: * O T HG2 PRO 52 - HD2 PRO 52 2.38 +/- 0.20 99.227% * 99.6094% (1.00 10.00 6.56 211.84) = 99.999% kept HG2 MET 92 - HD2 PRO 52 6.69 +/- 1.36 0.761% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HD2 PRO 52 12.07 +/- 0.90 0.007% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 16.11 +/- 1.69 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 14.34 +/- 0.43 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 28.47 +/- 1.63 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 34.12 +/- 1.74 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 6.56, residual support = 211.8: * O T HG3 PRO 52 - HD2 PRO 52 2.78 +/- 0.20 98.974% * 98.5427% (1.00 10.00 6.56 211.84) = 100.000% kept HB2 PRO 93 - HD2 PRO 52 6.60 +/- 1.52 1.011% * 0.0304% (0.31 1.00 0.02 0.21) = 0.000% T HG2 PRO 58 - HD2 PRO 52 12.32 +/- 0.39 0.014% * 0.9854% (1.00 10.00 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 26.61 +/- 1.49 0.000% * 0.1950% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 27.18 +/- 2.40 0.000% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 22.96 +/- 1.64 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 33.75 +/- 4.41 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 27.73 +/- 1.20 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.16, residual support = 211.8: * O T HB2 PRO 52 - HA PRO 52 2.39 +/- 0.17 99.998% * 99.5699% (1.00 10.00 5.16 211.84) = 100.000% kept T HG2 MET 96 - HA PRO 52 19.45 +/- 1.05 0.000% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HA PRO 52 15.54 +/- 0.69 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 6.14, residual support = 211.8: * O T HB3 PRO 52 - HA PRO 52 2.65 +/- 0.17 96.142% * 99.2796% (1.00 10.00 6.14 211.84) = 99.999% kept HG2 ARG+ 54 - HA PRO 52 6.00 +/- 0.95 2.654% * 0.0373% (0.38 1.00 0.02 0.02) = 0.001% HG2 PRO 93 - HA PRO 52 6.01 +/- 1.04 1.198% * 0.0306% (0.31 1.00 0.02 0.21) = 0.000% T QB LYS+ 81 - HA PRO 52 20.01 +/- 1.55 0.001% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 18.47 +/- 0.70 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 52 15.70 +/- 1.53 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 21.50 +/- 0.91 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 19.71 +/- 0.83 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 23.59 +/- 1.18 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 24.11 +/- 0.94 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 24.09 +/- 1.13 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 26.25 +/- 1.70 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 26.41 +/- 0.78 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.52 +/- 1.10 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 211.8: * O T HG2 PRO 52 - HA PRO 52 3.96 +/- 0.03 96.184% * 99.6094% (1.00 10.00 5.98 211.84) = 99.997% kept HG2 MET 92 - HA PRO 52 8.94 +/- 2.04 3.386% * 0.0644% (0.65 1.00 0.02 0.02) = 0.002% QG GLU- 114 - HA PRO 52 10.76 +/- 0.95 0.274% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 11.75 +/- 0.55 0.148% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 19.04 +/- 1.08 0.008% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 30.94 +/- 0.96 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 34.96 +/- 1.16 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.43 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 0.0199, residual support = 210.7: * O T HG3 PRO 52 - HA PRO 52 3.89 +/- 0.03 97.227% * 43.4641% (1.00 10.00 0.02 211.84) = 99.455% kept T HG2 PRO 58 - HA PRO 52 9.59 +/- 0.55 0.461% * 43.4641% (1.00 10.00 0.02 0.02) = 0.472% HB2 PRO 93 - HA PRO 52 7.87 +/- 1.27 2.308% * 1.3415% (0.31 1.00 0.02 0.21) = 0.073% HB2 GLU- 14 - HA PRO 52 27.32 +/- 1.98 0.001% * 4.3079% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 52 26.74 +/- 0.87 0.001% * 1.6313% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 33.86 +/- 4.01 0.000% * 4.2603% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 25.70 +/- 1.13 0.001% * 0.6706% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 27.95 +/- 0.97 0.001% * 0.8601% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 211.8: * O T HD2 PRO 52 - HA PRO 52 3.98 +/- 0.00 99.793% * 65.1229% (1.00 10.00 0.02 211.84) = 99.986% kept HA SER 48 - HA PRO 52 11.57 +/- 0.46 0.171% * 4.7289% (0.73 1.00 0.02 0.02) = 0.012% HA ALA 88 - HA PRO 52 20.21 +/- 1.28 0.006% * 6.0116% (0.92 1.00 0.02 0.02) = 0.001% HA VAL 18 - HA PRO 52 18.62 +/- 1.02 0.010% * 1.8107% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA PRO 52 21.04 +/- 0.90 0.005% * 3.6870% (0.57 1.00 0.02 0.02) = 0.000% QB SER 85 - HA PRO 52 20.72 +/- 1.33 0.005% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA PRO 52 24.17 +/- 1.13 0.002% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA PRO 52 20.86 +/- 0.72 0.005% * 1.2888% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HA PRO 52 24.99 +/- 1.43 0.002% * 2.2214% (0.34 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA PRO 52 30.89 +/- 1.07 0.000% * 6.1604% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 30.07 +/- 0.90 0.001% * 1.6239% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 31.55 +/- 0.89 0.000% * 1.0048% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 20 structures by 0.81 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 211.8: * O T HA PRO 52 - HB2 PRO 52 2.39 +/- 0.17 99.716% * 99.4915% (1.00 10.00 5.16 211.84) = 100.000% kept HA LYS+ 111 - HB2 PRO 52 7.23 +/- 1.17 0.202% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 52 10.93 +/- 1.99 0.032% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 9.32 +/- 0.68 0.033% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 12.63 +/- 1.58 0.007% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 19.45 +/- 1.05 0.000% * 0.2923% (0.29 10.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 12.61 +/- 0.70 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 14.47 +/- 0.57 0.002% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 16.57 +/- 0.73 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 23.49 +/- 1.79 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 6.22, residual support = 211.8: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 98.246% * 98.7825% (1.00 10.00 6.22 211.84) = 99.999% kept HG2 PRO 93 - HB2 PRO 52 5.53 +/- 2.00 1.095% * 0.0305% (0.31 1.00 0.02 0.21) = 0.000% HG12 ILE 103 - HG2 MET 96 4.57 +/- 0.57 0.526% * 0.0260% (0.26 1.00 0.02 8.08) = 0.000% HB VAL 41 - HG2 MET 96 7.14 +/- 0.93 0.037% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 MET 96 6.12 +/- 0.47 0.063% * 0.0119% (0.12 1.00 0.02 8.08) = 0.000% HG2 ARG+ 54 - HB2 PRO 52 8.09 +/- 0.95 0.018% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 MET 96 8.36 +/- 0.35 0.009% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 17.67 +/- 1.61 0.000% * 0.2902% (0.29 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 9.31 +/- 0.55 0.005% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 19.64 +/- 2.21 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 15.67 +/- 0.53 0.000% * 0.0448% (0.05 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 14.66 +/- 2.28 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 13.67 +/- 0.53 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.40 +/- 0.45 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 18.93 +/- 0.73 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 21.65 +/- 0.99 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 19.04 +/- 1.42 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 22.65 +/- 2.03 0.000% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 14.89 +/- 0.83 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 19.05 +/- 0.80 0.000% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 15.27 +/- 0.82 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 23.76 +/- 1.82 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 19.31 +/- 1.82 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 23.02 +/- 1.92 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 20.49 +/- 1.05 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 26.80 +/- 2.42 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 24.68 +/- 1.78 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 26.65 +/- 1.58 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.52 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 = 6.11, residual support = 211.8: * O T HG2 PRO 52 - HB2 PRO 52 2.84 +/- 0.23 92.613% * 99.2053% (1.00 10.00 6.11 211.84) = 99.995% kept HG2 MET 92 - HB2 PRO 52 7.55 +/- 2.71 7.269% * 0.0642% (0.65 1.00 0.02 0.02) = 0.005% QG GLU- 114 - HB2 PRO 52 9.91 +/- 1.20 0.065% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 17.39 +/- 1.67 0.002% * 0.2914% (0.29 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 11.51 +/- 0.65 0.025% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 12.83 +/- 0.57 0.012% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 14.70 +/- 1.06 0.007% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 19.31 +/- 1.80 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 16.89 +/- 0.90 0.003% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 20.68 +/- 0.78 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 20.16 +/- 0.97 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 18.78 +/- 0.28 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 31.11 +/- 1.95 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 35.10 +/- 2.08 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 6.1, residual support = 211.8: * O T HG3 PRO 52 - HB2 PRO 52 2.39 +/- 0.20 99.339% * 98.0617% (1.00 10.00 6.10 211.84) = 100.000% kept HB2 PRO 93 - HB2 PRO 52 7.83 +/- 2.16 0.635% * 0.0303% (0.31 1.00 0.02 0.21) = 0.000% T HG2 PRO 58 - HB2 PRO 52 10.63 +/- 0.56 0.015% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 18.43 +/- 2.07 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 18.21 +/- 0.45 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 12.67 +/- 0.44 0.005% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 15.03 +/- 1.02 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 16.08 +/- 1.27 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 22.62 +/- 1.86 0.000% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 28.35 +/- 2.41 0.000% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 19.54 +/- 1.05 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 27.36 +/- 1.52 0.000% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 35.08 +/- 4.17 0.000% * 0.0961% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 25.60 +/- 2.10 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 27.98 +/- 1.81 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 29.66 +/- 2.84 0.000% * 0.0282% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 6.63, residual support = 211.8: * O T HD2 PRO 52 - HB2 PRO 52 4.00 +/- 0.07 99.440% * 99.0230% (1.00 10.00 6.63 211.84) = 100.000% kept HA SER 48 - HB2 PRO 52 12.28 +/- 0.51 0.121% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 12.31 +/- 0.55 0.123% * 0.0269% (0.27 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.41 +/- 1.17 0.011% * 0.2909% (0.29 10.00 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 13.05 +/- 0.37 0.084% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 15.16 +/- 1.13 0.038% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 19.04 +/- 2.20 0.011% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 14.43 +/- 0.56 0.047% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 19.94 +/- 2.10 0.008% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 15.90 +/- 0.65 0.026% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 19.39 +/- 1.68 0.009% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 22.00 +/- 1.27 0.004% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 18.95 +/- 0.58 0.009% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 19.75 +/- 0.58 0.007% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 17.10 +/- 0.95 0.018% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 20.83 +/- 0.89 0.005% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 20.40 +/- 1.02 0.006% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 25.17 +/- 1.45 0.002% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 24.57 +/- 2.31 0.002% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 17.42 +/- 0.95 0.016% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 18.12 +/- 0.66 0.012% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 30.79 +/- 2.05 0.001% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 30.20 +/- 1.87 0.001% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 31.71 +/- 1.82 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.69 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 = 6.14, residual support = 211.8: * O T HA PRO 52 - HB3 PRO 52 2.65 +/- 0.17 99.052% * 99.6990% (1.00 10.00 6.14 211.84) = 99.999% kept HA LYS+ 111 - HB3 PRO 52 6.82 +/- 1.09 0.840% * 0.0645% (0.65 1.00 0.02 0.02) = 0.001% HA ALA 91 - HB3 PRO 52 10.37 +/- 1.52 0.035% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 11.78 +/- 1.33 0.018% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 10.98 +/- 1.69 0.043% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 20.01 +/- 1.55 0.001% * 0.1144% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 12.67 +/- 0.73 0.010% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 22.61 +/- 1.46 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 22.51 +/- 0.71 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 20.07 +/- 0.57 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 512 (2.63, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.22, residual support = 211.8: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.4073% (1.00 10.00 6.22 211.84) = 100.000% kept T HG2 MET 96 - HB3 PRO 52 17.67 +/- 1.61 0.000% * 0.3731% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HB3 PRO 52 15.66 +/- 0.83 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 15.67 +/- 0.53 0.000% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 19.64 +/- 2.21 0.000% * 0.1140% (0.11 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 25.24 +/- 0.76 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 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 = 6.17, residual support = 211.8: * O T HG2 PRO 52 - HB3 PRO 52 2.40 +/- 0.22 95.819% * 99.4355% (1.00 10.00 6.17 211.84) = 99.997% kept HG2 MET 92 - HB3 PRO 52 7.09 +/- 2.20 3.956% * 0.0643% (0.65 1.00 0.02 0.02) = 0.003% QG GLU- 114 - HB3 PRO 52 9.30 +/- 1.14 0.041% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB LYS+ 81 7.09 +/- 0.45 0.168% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - QB LYS+ 81 17.42 +/- 2.21 0.001% * 0.1141% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 12.33 +/- 0.70 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 13.16 +/- 0.99 0.004% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 18.67 +/- 1.56 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 14.31 +/- 1.75 0.003% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 19.91 +/- 0.88 0.000% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 30.30 +/- 1.47 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 24.83 +/- 0.82 0.000% * 0.0176% (0.02 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 34.15 +/- 1.67 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 24.73 +/- 0.90 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 6.16, residual support = 211.8: * O T HG3 PRO 52 - HB3 PRO 52 2.74 +/- 0.19 98.679% * 98.1909% (1.00 10.00 6.16 211.84) = 99.997% kept T HB2 PRO 93 - HB3 PRO 52 6.95 +/- 1.79 0.921% * 0.3031% (0.31 10.00 0.02 0.21) = 0.003% T HG2 PRO 58 - HB3 PRO 52 10.13 +/- 0.72 0.046% * 0.9819% (1.00 10.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 7.71 +/- 0.99 0.345% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 18.12 +/- 2.51 0.002% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 23.83 +/- 0.89 0.000% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 14.74 +/- 0.75 0.005% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 27.63 +/- 1.77 0.000% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 26.55 +/- 1.07 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 16.61 +/- 0.60 0.002% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 34.38 +/- 4.10 0.000% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 24.82 +/- 1.61 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 24.30 +/- 1.72 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 27.16 +/- 1.42 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 29.37 +/- 3.70 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 28.09 +/- 0.49 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 6.7, residual support = 210.9: * O T HD2 PRO 52 - HB3 PRO 52 3.89 +/- 0.07 50.916% * 97.2537% (1.00 10.00 6.73 211.84) = 99.560% kept HB2 SER 82 - QB LYS+ 81 4.33 +/- 0.37 29.361% * 0.7412% (0.04 1.00 3.90 19.68) = 0.438% QB SER 85 - QB LYS+ 81 4.69 +/- 0.40 18.979% * 0.0054% (0.06 1.00 0.02 0.02) = 0.002% HA ALA 88 - QB LYS+ 81 8.30 +/- 0.42 0.570% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA SER 48 - HB3 PRO 52 11.99 +/- 0.37 0.061% * 0.0706% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 81 16.94 +/- 1.86 0.010% * 0.1116% (0.11 10.00 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 81 12.49 +/- 1.48 0.062% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 PRO 52 18.36 +/- 1.71 0.005% * 0.0898% (0.92 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QB LYS+ 81 18.89 +/- 0.58 0.004% * 0.1055% (0.11 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - QB LYS+ 81 16.43 +/- 0.70 0.009% * 0.0278% (0.03 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HB3 PRO 52 29.84 +/- 1.62 0.000% * 0.9200% (0.95 10.00 0.02 0.02) = 0.000% QB SER 85 - HB3 PRO 52 19.34 +/- 1.75 0.004% * 0.0473% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 PRO 52 18.55 +/- 1.22 0.005% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 PRO 52 21.27 +/- 0.94 0.002% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 29.30 +/- 1.49 0.000% * 0.2425% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 120 - HB3 PRO 52 20.23 +/- 1.11 0.003% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 PRO 52 24.42 +/- 1.17 0.001% * 0.0473% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PRO 52 23.83 +/- 1.90 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 30.77 +/- 1.45 0.000% * 0.1501% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 21.72 +/- 0.58 0.002% * 0.0172% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 19.15 +/- 0.64 0.004% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 25.74 +/- 0.56 0.001% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.90 +/- 0.62 0.001% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 29.61 +/- 0.72 0.000% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 20 structures by 0.72 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 = 211.8: * O T HA PRO 52 - HG2 PRO 52 3.96 +/- 0.03 96.566% * 99.8323% (1.00 10.00 5.98 211.84) = 99.998% kept HA LYS+ 111 - HG2 PRO 52 8.49 +/- 1.10 1.484% * 0.0646% (0.65 1.00 0.02 0.02) = 0.001% HA ALA 91 - HG2 PRO 52 8.50 +/- 1.70 1.832% * 0.0308% (0.31 1.00 0.02 0.02) = 0.001% HA VAL 107 - HG2 PRO 52 12.49 +/- 1.21 0.114% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 21.85 +/- 1.80 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.06 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 211.8: * O T HB2 PRO 52 - HG2 PRO 52 2.84 +/- 0.23 99.995% * 99.5699% (1.00 10.00 6.11 211.84) = 100.000% kept T HG2 MET 96 - HG2 PRO 52 17.39 +/- 1.67 0.002% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG2 PRO 52 17.14 +/- 0.85 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 6.17, residual support = 211.8: * O T HB3 PRO 52 - HG2 PRO 52 2.40 +/- 0.22 92.615% * 99.2796% (1.00 10.00 6.17 211.84) = 99.998% kept HG2 PRO 93 - HG2 PRO 52 4.68 +/- 1.71 7.299% * 0.0306% (0.31 1.00 0.02 0.21) = 0.002% HG2 ARG+ 54 - HG2 PRO 52 8.34 +/- 0.62 0.071% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 12.20 +/- 2.03 0.011% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 17.42 +/- 2.21 0.001% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 21.51 +/- 1.77 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 19.42 +/- 0.93 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 18.88 +/- 1.24 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 22.69 +/- 1.09 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.66 +/- 1.67 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 22.03 +/- 1.65 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 27.04 +/- 2.05 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 25.65 +/- 1.58 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 23.92 +/- 1.63 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 520 (2.32, 2.32, 28.73 ppm): 1 diagonal assignment: * HG2 PRO 52 - HG2 PRO 52 (1.00) kept Peak 521 (2.08, 2.32, 28.73 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.99, residual support = 211.8: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.889% * 98.7160% (1.00 10.00 5.99 211.84) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 6.47 +/- 1.96 0.110% * 0.0305% (0.31 1.00 0.02 0.21) = 0.000% T HG2 PRO 58 - HG2 PRO 52 11.93 +/- 0.57 0.001% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 27.82 +/- 2.19 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 23.45 +/- 2.04 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 34.57 +/- 4.27 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 27.47 +/- 1.30 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 26.67 +/- 1.75 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 522 (3.98, 2.32, 28.73 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 211.8: * O T HD2 PRO 52 - HG2 PRO 52 2.38 +/- 0.20 99.979% * 99.4673% (1.00 10.00 6.56 211.84) = 100.000% kept HA SER 48 - HG2 PRO 52 10.44 +/- 0.60 0.018% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 16.78 +/- 1.87 0.001% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 17.80 +/- 1.93 0.001% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 18.80 +/- 1.70 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 22.27 +/- 1.21 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 22.20 +/- 2.24 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 25.15 +/- 1.52 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 21.86 +/- 0.95 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 29.37 +/- 1.96 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 28.58 +/- 1.87 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 30.55 +/- 1.80 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 523 (4.51, 2.08, 28.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 211.8: * O T HA PRO 52 - HG3 PRO 52 3.89 +/- 0.03 96.329% * 98.8988% (1.00 10.00 5.97 211.84) = 99.995% kept T HA PRO 52 - HG2 PRO 58 9.59 +/- 0.55 0.457% * 0.8007% (0.81 10.00 0.02 0.02) = 0.004% HA LYS+ 111 - HG3 PRO 52 8.71 +/- 1.18 1.134% * 0.0640% (0.65 1.00 0.02 0.02) = 0.001% HA ALA 91 - HG3 PRO 52 9.15 +/- 2.17 1.314% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 PRO 58 9.37 +/- 0.70 0.568% * 0.0518% (0.52 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 12.20 +/- 0.46 0.105% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG3 PRO 52 13.25 +/- 1.50 0.077% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 17.97 +/- 0.52 0.010% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 22.98 +/- 2.13 0.003% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 22.07 +/- 0.44 0.003% * 0.0421% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.35 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 211.8: * O T HB2 PRO 52 - HG3 PRO 52 2.39 +/- 0.20 99.689% * 98.4337% (1.00 10.00 6.10 211.84) = 100.000% kept HB2 ASP- 62 - HG2 PRO 58 6.56 +/- 0.58 0.293% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 10.63 +/- 0.56 0.016% * 0.7969% (0.81 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 18.43 +/- 2.07 0.001% * 0.3694% (0.38 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 18.21 +/- 0.45 0.001% * 0.2991% (0.30 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 17.88 +/- 0.87 0.001% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 6.15, residual support = 211.8: * O T HB3 PRO 52 - HG3 PRO 52 2.74 +/- 0.19 94.654% * 97.4419% (1.00 10.00 6.16 211.84) = 99.983% kept T HG2 PRO 93 - HG3 PRO 52 5.79 +/- 1.93 4.997% * 0.3008% (0.31 10.00 0.02 0.21) = 0.016% T HB3 PRO 52 - HG2 PRO 58 10.13 +/- 0.72 0.045% * 0.7889% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 9.56 +/- 0.75 0.065% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.75 +/- 0.79 0.118% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.67 +/- 0.48 0.055% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.76 +/- 0.68 0.030% * 0.0447% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 12.95 +/- 0.63 0.009% * 0.0789% (0.81 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 12.80 +/- 2.46 0.016% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 18.12 +/- 2.51 0.002% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.32 +/- 0.51 0.003% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 18.07 +/- 1.28 0.001% * 0.0354% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 20.16 +/- 0.92 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 20.77 +/- 0.47 0.001% * 0.0603% (0.62 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 22.50 +/- 2.13 0.000% * 0.0874% (0.90 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 23.83 +/- 0.89 0.000% * 0.1217% (0.12 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 21.76 +/- 0.64 0.000% * 0.0707% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 23.30 +/- 0.88 0.000% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.76 +/- 1.45 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 23.77 +/- 2.01 0.000% * 0.0745% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 22.94 +/- 1.99 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 22.23 +/- 0.62 0.000% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.74 +/- 0.61 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 22.69 +/- 0.49 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 27.97 +/- 2.41 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 22.82 +/- 0.60 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 26.67 +/- 1.88 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 24.74 +/- 1.91 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.11 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 5.94, residual support = 210.3: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 82.455% * 86.8129% (1.00 10.00 5.99 211.84) = 97.735% kept O T HB2 PRO 58 - HG2 PRO 58 2.33 +/- 0.11 15.284% * 10.8440% (0.12 10.00 4.00 144.68) = 2.263% kept HG2 MET 92 - HG3 PRO 52 6.17 +/- 2.43 2.253% * 0.0562% (0.65 1.00 0.02 0.02) = 0.002% T HG2 PRO 52 - HG2 PRO 58 11.93 +/- 0.57 0.001% * 0.7028% (0.81 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 9.24 +/- 1.23 0.005% * 0.0510% (0.59 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 10.93 +/- 1.17 0.002% * 0.0630% (0.73 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.63 +/- 0.54 0.000% * 0.1339% (0.15 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 15.33 +/- 1.65 0.000% * 0.0455% (0.52 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 18.10 +/- 2.27 0.000% * 0.0695% (0.80 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 30.32 +/- 1.07 0.000% * 0.4547% (0.52 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 21.78 +/- 0.78 0.000% * 0.0563% (0.65 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 35.16 +/- 2.31 0.000% * 0.5616% (0.65 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 30.17 +/- 2.30 0.000% * 0.0821% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 30.95 +/- 0.50 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 = 6.56, residual support = 211.8: * O T HD2 PRO 52 - HG3 PRO 52 2.78 +/- 0.20 99.918% * 96.1754% (1.00 10.00 6.56 211.84) = 100.000% kept T HD2 PRO 52 - HG2 PRO 58 12.32 +/- 0.39 0.014% * 0.7786% (0.81 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 PRO 52 11.04 +/- 0.88 0.027% * 0.0698% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 13.09 +/- 0.33 0.010% * 0.0441% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 17.53 +/- 2.34 0.002% * 0.0888% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 12.87 +/- 0.42 0.012% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 13.80 +/- 0.41 0.007% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 17.11 +/- 0.70 0.002% * 0.0565% (0.59 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 16.95 +/- 0.94 0.002% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 27.95 +/- 0.65 0.000% * 0.7365% (0.77 10.00 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 18.51 +/- 2.33 0.001% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 30.51 +/- 2.30 0.000% * 0.9098% (0.95 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 19.87 +/- 1.90 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 28.06 +/- 0.43 0.000% * 0.1941% (0.20 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 24.28 +/- 0.51 0.000% * 0.0719% (0.75 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 29.71 +/- 2.22 0.000% * 0.2398% (0.25 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 23.16 +/- 1.40 0.000% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 27.40 +/- 0.52 0.000% * 0.1201% (0.12 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 23.13 +/- 2.63 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 24.16 +/- 0.61 0.000% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 22.46 +/- 0.90 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 26.10 +/- 1.57 0.000% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 31.70 +/- 2.12 0.000% * 0.1484% (0.15 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 27.72 +/- 0.81 0.000% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 43.5: * O T HB2 CYS 53 - HA CYS 53 2.97 +/- 0.10 97.847% * 99.5207% (1.00 10.00 2.96 43.51) = 99.999% kept HD3 PRO 52 - HA CYS 53 6.21 +/- 0.05 1.207% * 0.0684% (0.69 1.00 0.02 52.15) = 0.001% HD2 PRO 58 - HA CYS 53 6.69 +/- 0.67 0.943% * 0.0524% (0.53 1.00 0.02 0.02) = 0.001% T HB3 SER 82 - HA CYS 53 21.34 +/- 1.26 0.001% * 0.1970% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA CYS 53 18.65 +/- 1.02 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 23.07 +/- 1.41 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 26.58 +/- 0.98 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 3.27, residual support = 43.5: * O T HB3 CYS 53 - HA CYS 53 2.57 +/- 0.20 92.217% * 99.5685% (1.00 10.00 3.27 43.51) = 99.992% kept HD3 PRO 93 - HA CYS 53 4.56 +/- 0.57 3.637% * 0.0942% (0.95 1.00 0.02 0.10) = 0.004% QB PHE 55 - HA CYS 53 4.69 +/- 0.43 3.878% * 0.0864% (0.87 1.00 0.02 0.02) = 0.004% HD2 ARG+ 54 - HA CYS 53 7.80 +/- 0.42 0.131% * 0.0987% (0.99 1.00 0.02 28.98) = 0.000% HB2 PHE 59 - HA CYS 53 7.85 +/- 0.76 0.136% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA CYS 53 20.61 +/- 1.70 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 43.5: * O T HA CYS 53 - HB2 CYS 53 2.97 +/- 0.10 99.988% * 98.9901% (1.00 10.00 2.96 43.51) = 100.000% kept HA ILE 19 - HB2 CYS 53 16.10 +/- 1.58 0.005% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYS 53 23.58 +/- 0.81 0.000% * 0.6800% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 20.05 +/- 0.88 0.001% * 0.1734% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 16.00 +/- 0.99 0.004% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 22.06 +/- 1.05 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 3.34, residual support = 43.5: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 97.181% * 99.5685% (1.00 10.00 3.34 43.51) = 99.997% kept HD3 PRO 93 - HB2 CYS 53 4.87 +/- 1.30 2.746% * 0.0942% (0.95 1.00 0.02 0.10) = 0.003% QB PHE 55 - HB2 CYS 53 6.41 +/- 0.27 0.042% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 6.98 +/- 0.53 0.028% * 0.0987% (0.99 1.00 0.02 28.98) = 0.000% HB2 PHE 59 - HB2 CYS 53 9.96 +/- 0.65 0.003% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 21.84 +/- 1.79 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 535 (4.17, 3.34, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.27, residual support = 43.5: * O T HA CYS 53 - HB3 CYS 53 2.57 +/- 0.20 99.995% * 99.7562% (1.00 10.00 3.27 43.51) = 100.000% kept HA ILE 19 - HB3 CYS 53 16.35 +/- 1.87 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 15.42 +/- 0.61 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 21.90 +/- 1.46 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 23.23 +/- 1.23 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 19.29 +/- 1.11 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 3.34, residual support = 43.5: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.894% * 99.6975% (1.00 10.00 3.34 43.51) = 100.000% kept HD3 PRO 52 - HB3 CYS 53 5.65 +/- 0.42 0.097% * 0.0685% (0.69 1.00 0.02 52.15) = 0.000% HD2 PRO 58 - HB3 CYS 53 8.54 +/- 0.74 0.009% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 17.46 +/- 1.08 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 22.59 +/- 1.56 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 19.84 +/- 1.29 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 27.04 +/- 1.08 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.34, 3.34, 34.62 ppm): 1 diagonal assignment: * HB3 CYS 53 - HB3 CYS 53 (1.00) kept Peak 538 (4.11, 4.11, 59.18 ppm): 2 diagonal assignments: * HA ARG+ 54 - HA ARG+ 54 (1.00) kept HA LEU 115 - HA LEU 115 (0.19) kept Peak 539 (2.05, 4.11, 59.18 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 160.9: * O T HB2 ARG+ 54 - HA ARG+ 54 2.78 +/- 0.07 97.311% * 98.6035% (1.00 10.00 4.80 160.93) = 99.999% kept HB2 PRO 93 - HA ARG+ 54 7.25 +/- 1.12 0.768% * 0.0855% (0.87 1.00 0.02 0.02) = 0.001% HB ILE 119 - HA LEU 115 5.63 +/- 0.52 1.815% * 0.0263% (0.27 1.00 0.02 11.76) = 0.000% HB VAL 108 - HA LEU 115 9.57 +/- 0.47 0.061% * 0.0301% (0.30 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 14.16 +/- 0.74 0.006% * 0.3034% (0.31 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 10.99 +/- 0.37 0.026% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 15.47 +/- 1.02 0.004% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 15.70 +/- 0.54 0.003% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 22.56 +/- 2.00 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 21.63 +/- 1.00 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 28.77 +/- 4.04 0.000% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 22.35 +/- 1.14 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 20.84 +/- 0.62 0.001% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 24.18 +/- 1.54 0.000% * 0.0468% (0.05 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 17.59 +/- 1.36 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 21.92 +/- 0.88 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 22.83 +/- 0.45 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 22.87 +/- 0.73 0.000% * 0.0172% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 30.88 +/- 0.89 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 31.19 +/- 2.87 0.000% * 0.0531% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.18 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.74, residual support = 160.9: * O T HG2 ARG+ 54 - HA ARG+ 54 2.39 +/- 0.47 98.703% * 96.1276% (1.00 10.00 4.74 160.93) = 99.999% kept T HB3 PRO 52 - HA ARG+ 54 7.44 +/- 0.27 0.220% * 0.3608% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HA ARG+ 54 6.10 +/- 0.59 0.663% * 0.0395% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 8.37 +/- 0.37 0.116% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 8.65 +/- 0.43 0.088% * 0.0247% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 7.68 +/- 0.39 0.152% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 11.63 +/- 1.18 0.016% * 0.1110% (0.12 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 14.95 +/- 0.70 0.004% * 0.2958% (0.31 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 19.58 +/- 1.16 0.001% * 0.8338% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 17.28 +/- 2.31 0.002% * 0.2932% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.54 +/- 0.68 0.023% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 22.92 +/- 1.53 0.000% * 0.9528% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 16.22 +/- 0.79 0.002% * 0.0803% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 17.41 +/- 1.13 0.001% * 0.0887% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 15.51 +/- 0.60 0.003% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 22.94 +/- 0.69 0.000% * 0.2566% (0.27 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 19.49 +/- 0.93 0.001% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 23.33 +/- 0.78 0.000% * 0.0928% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 20.12 +/- 0.69 0.000% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 20.00 +/- 0.48 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 24.32 +/- 1.02 0.000% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 15.65 +/- 0.57 0.003% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 21.38 +/- 0.61 0.000% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 21.61 +/- 0.96 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 23.38 +/- 0.96 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 21.22 +/- 0.59 0.000% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 23.42 +/- 0.63 0.000% * 0.0082% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 30.66 +/- 0.96 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 2 structures by 0.06 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 4.49, residual support = 154.6: * T HD2 ARG+ 54 - HA ARG+ 54 3.62 +/- 0.67 67.992% * 73.6806% (1.00 10.00 4.51 160.93) = 95.693% kept QB PHE 55 - HA ARG+ 54 5.10 +/- 0.06 10.184% * 11.7490% (0.80 1.00 3.98 2.18) = 2.285% kept HB3 CYS 53 - HA ARG+ 54 5.39 +/- 0.35 7.493% * 14.0823% (0.99 1.00 3.86 28.98) = 2.016% kept HD3 PRO 93 - HA ARG+ 54 8.17 +/- 1.35 2.182% * 0.0661% (0.90 1.00 0.02 0.02) = 0.003% HB2 PHE 59 - HA LEU 115 5.11 +/- 0.55 11.313% * 0.0119% (0.16 1.00 0.02 10.49) = 0.003% HB2 PHE 59 - HA ARG+ 54 9.23 +/- 0.73 0.294% * 0.0388% (0.53 1.00 0.02 0.02) = 0.000% QB PHE 55 - HA LEU 115 8.86 +/- 0.59 0.420% * 0.0182% (0.25 1.00 0.02 0.24) = 0.000% T HD2 ARG+ 54 - HA LEU 115 15.58 +/- 0.72 0.012% * 0.2267% (0.31 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 12.33 +/- 0.55 0.052% * 0.0203% (0.28 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 12.75 +/- 0.50 0.043% * 0.0225% (0.30 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 15.25 +/- 1.24 0.013% * 0.0197% (0.27 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 20.77 +/- 1.26 0.002% * 0.0639% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.50 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 = 4.8, residual support = 160.9: * O T HA ARG+ 54 - HB2 ARG+ 54 2.78 +/- 0.07 99.976% * 98.5625% (1.00 10.00 4.80 160.93) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 14.16 +/- 0.74 0.006% * 0.5978% (0.61 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 22.56 +/- 2.00 0.000% * 0.1449% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 14.37 +/- 2.06 0.007% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 16.82 +/- 0.47 0.002% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 21.47 +/- 1.55 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 24.18 +/- 1.54 0.000% * 0.0879% (0.09 10.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 17.65 +/- 2.10 0.002% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 28.77 +/- 4.04 0.000% * 0.0953% (0.10 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 18.38 +/- 2.29 0.002% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 27.34 +/- 0.90 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 26.90 +/- 1.18 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 19.95 +/- 2.67 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 23.73 +/- 2.00 0.000% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 28.21 +/- 1.05 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 31.19 +/- 2.87 0.000% * 0.0578% (0.06 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 23.29 +/- 3.39 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 22.19 +/- 3.27 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 25.86 +/- 1.95 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 30.82 +/- 1.89 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 34.48 +/- 1.02 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 24.66 +/- 2.66 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 29.04 +/- 2.60 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 31.88 +/- 4.05 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 28.79 +/- 1.51 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 30.58 +/- 3.14 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 35.73 +/- 2.89 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.05, 2.05, 30.44 ppm): 3 diagonal assignments: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.02) kept HG2 MET 11 - HG2 MET 11 (0.02) kept Peak 545 (3.34, 2.05, 30.44 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 160.9: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.28 +/- 0.28 97.398% * 97.3460% (1.00 10.00 4.90 160.93) = 99.998% kept QB PHE 55 - HB2 ARG+ 54 4.46 +/- 0.30 2.371% * 0.0779% (0.80 1.00 0.02 2.18) = 0.002% T HD3 PRO 93 - HB2 ARG+ 54 9.32 +/- 1.01 0.035% * 0.8730% (0.90 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 ARG+ 54 6.98 +/- 0.52 0.178% * 0.0965% (0.99 1.00 0.02 28.98) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 10.73 +/- 0.85 0.012% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 13.99 +/- 1.33 0.003% * 0.1242% (0.13 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 22.55 +/- 1.36 0.000% * 0.8444% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 19.79 +/- 2.05 0.000% * 0.0816% (0.08 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 24.28 +/- 3.23 0.000% * 0.1432% (0.15 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 25.48 +/- 2.01 0.000% * 0.1284% (0.13 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 30.17 +/- 4.22 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 20.37 +/- 1.51 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 23.53 +/- 2.53 0.000% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 32.35 +/- 3.83 0.000% * 0.0844% (0.09 10.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 23.21 +/- 1.57 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 30.18 +/- 4.55 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 29.03 +/- 3.28 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 27.31 +/- 3.10 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 4.51, residual support = 160.9: * T HA ARG+ 54 - HD2 ARG+ 54 3.62 +/- 0.67 99.962% * 99.0328% (1.00 10.00 4.51 160.93) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 15.58 +/- 0.72 0.022% * 0.6007% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 21.98 +/- 1.49 0.004% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 18.39 +/- 0.55 0.010% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 28.18 +/- 1.28 0.001% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 27.31 +/- 1.71 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 28.65 +/- 1.73 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 31.77 +/- 2.04 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 34.90 +/- 1.73 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.03 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 160.9: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.28 +/- 0.28 99.980% * 97.9068% (1.00 10.00 4.90 160.93) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 10.32 +/- 1.07 0.018% * 0.8493% (0.87 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 17.70 +/- 0.90 0.001% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 18.26 +/- 0.84 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 24.84 +/- 1.99 0.000% * 0.5543% (0.57 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 24.28 +/- 3.23 0.000% * 0.1511% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 24.30 +/- 1.88 0.000% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 30.17 +/- 4.22 0.000% * 0.1715% (0.18 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 23.98 +/- 1.98 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 33.92 +/- 1.27 0.000% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 4.73, residual support = 160.9: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.84 +/- 0.14 99.760% * 97.2335% (1.00 10.00 4.73 160.93) = 99.999% kept T HB3 PRO 52 - HD2 ARG+ 54 9.04 +/- 0.83 0.127% * 0.3649% (0.38 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 ARG+ 54 8.96 +/- 0.30 0.108% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 21.48 +/- 1.36 0.001% * 0.8434% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 25.08 +/- 2.45 0.000% * 0.9637% (0.99 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 19.51 +/- 1.41 0.001% * 0.0898% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 18.90 +/- 0.65 0.001% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 22.40 +/- 0.90 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 25.68 +/- 1.59 0.000% * 0.0938% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 22.04 +/- 1.24 0.001% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 27.41 +/- 0.98 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 24.30 +/- 1.77 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 26.52 +/- 1.00 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 33.55 +/- 1.60 0.000% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 553 (3.34, 3.34, 43.59 ppm): 1 diagonal assignment: * HD2 ARG+ 54 - HD2 ARG+ 54 (1.00) kept Peak 554 (4.45, 4.45, 60.13 ppm): 2 diagonal assignments: * HA PHE 55 - HA PHE 55 (1.00) kept HA VAL 42 - HA VAL 42 (0.13) kept Peak 555 (3.33, 4.45, 60.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.27, residual support = 19.0: * O T QB PHE 55 - HA PHE 55 2.48 +/- 0.14 99.045% * 99.2105% (1.00 10.00 3.27 19.02) = 99.999% kept HD2 ARG+ 54 - HA PHE 55 5.75 +/- 0.36 0.697% * 0.0794% (0.80 1.00 0.02 2.18) = 0.001% HB2 PHE 59 - HA PHE 55 7.70 +/- 0.58 0.122% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 55 8.12 +/- 0.22 0.086% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 55 9.91 +/- 0.69 0.029% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.60 +/- 0.44 0.001% * 0.2335% (0.24 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 11.75 +/- 0.36 0.009% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 12.76 +/- 0.92 0.007% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 20.01 +/- 1.06 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 15.69 +/- 0.25 0.002% * 0.0229% (0.23 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 16.10 +/- 1.04 0.002% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 21.12 +/- 1.37 0.000% * 0.0187% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.45, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.27, residual support = 19.0: * O T HA PHE 55 - QB PHE 55 2.48 +/- 0.14 97.897% * 99.2581% (1.00 10.00 3.27 19.02) = 99.998% kept HA ALA 110 - QB PHE 55 5.32 +/- 0.98 2.100% * 0.0861% (0.87 1.00 0.02 0.41) = 0.002% T HA VAL 42 - QB PHE 55 16.60 +/- 0.44 0.001% * 0.5620% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB PHE 55 15.74 +/- 1.02 0.002% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 557 (3.33, 3.33, 38.95 ppm): 1 diagonal assignment: * QB PHE 55 - QB PHE 55 (1.00) kept Peak 558 (4.38, 4.38, 60.23 ppm): 1 diagonal assignment: * HA ILE 56 - HA ILE 56 (1.00) kept Peak 559 (1.88, 4.38, 60.23 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.34, residual support = 116.4: * O T HB ILE 56 - HA ILE 56 2.73 +/- 0.08 98.963% * 98.8500% (1.00 10.00 4.34 116.36) = 99.996% kept T HB3 PRO 58 - HA ILE 56 6.07 +/- 0.17 0.845% * 0.4812% (0.49 10.00 0.02 0.02) = 0.004% HG2 ARG+ 54 - HA ILE 56 8.43 +/- 0.60 0.124% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 10.59 +/- 1.65 0.043% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 12.11 +/- 0.37 0.014% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 13.81 +/- 0.48 0.006% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 18.16 +/- 0.53 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 20.59 +/- 0.39 0.001% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 19.01 +/- 1.71 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 20.93 +/- 0.84 0.001% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 19.80 +/- 0.61 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 21.70 +/- 0.46 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 26.65 +/- 0.59 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 560 (1.27, 4.38, 60.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 116.4: * O QG2 ILE 56 - HA ILE 56 3.09 +/- 0.07 99.919% * 93.7320% (1.00 1.00 4.63 116.36) = 100.000% kept QB ALA 91 - HA ILE 56 12.11 +/- 0.64 0.029% * 0.2940% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 11.52 +/- 0.74 0.040% * 0.0801% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 17.84 +/- 0.49 0.003% * 0.3830% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 17.53 +/- 0.56 0.003% * 0.2940% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 22.12 +/- 0.96 0.001% * 0.9015% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 28.48 +/- 0.60 0.000% * 3.8304% (0.95 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 18.25 +/- 0.46 0.002% * 0.1520% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 20.08 +/- 0.48 0.001% * 0.2619% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 19.77 +/- 0.65 0.001% * 0.0709% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.72, 4.38, 60.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 116.4: * O T QG1 ILE 56 - HA ILE 56 2.52 +/- 0.13 99.956% * 97.9351% (1.00 10.00 3.76 116.36) = 100.000% kept T QD LYS+ 106 - HA ILE 56 14.04 +/- 0.73 0.004% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HA ILE 56 10.01 +/- 1.28 0.036% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 20.98 +/- 0.90 0.000% * 0.9600% (0.98 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 19.34 +/- 0.71 0.001% * 0.5153% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 16.41 +/- 0.50 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 15.67 +/- 0.38 0.002% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.38, 1.88, 41.57 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.34, residual support = 116.4: * O T HA ILE 56 - HB ILE 56 2.73 +/- 0.08 99.846% * 98.4172% (1.00 10.00 4.34 116.36) = 100.000% kept T HA PRO 58 - HB ILE 56 8.37 +/- 0.06 0.122% * 0.2736% (0.28 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB ILE 56 10.62 +/- 0.38 0.029% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 18.33 +/- 0.50 0.001% * 0.9647% (0.98 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 21.50 +/- 0.28 0.000% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.50 +/- 0.40 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 20.50 +/- 0.71 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 25.95 +/- 0.56 0.000% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 25.81 +/- 1.76 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.39, residual support = 116.4: * O T QG2 ILE 56 - HB ILE 56 2.12 +/- 0.01 99.983% * 98.4757% (1.00 10.00 5.39 116.36) = 100.000% kept QB ALA 91 - HB ILE 56 9.98 +/- 0.66 0.010% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 10.86 +/- 0.69 0.006% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 18.07 +/- 0.42 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 18.33 +/- 0.49 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 22.65 +/- 0.91 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 29.04 +/- 0.50 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 19.24 +/- 0.56 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 18.84 +/- 0.57 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 20.23 +/- 0.67 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.72, 1.88, 41.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 116.4: * O T QG1 ILE 56 - HB ILE 56 2.36 +/- 0.06 99.800% * 98.7886% (1.00 10.00 4.42 116.36) = 100.000% kept HB3 MET 92 - HB ILE 56 7.38 +/- 1.33 0.193% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HB ILE 56 13.23 +/- 0.64 0.003% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 19.93 +/- 0.54 0.000% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 14.28 +/- 0.53 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 15.39 +/- 0.46 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 21.36 +/- 0.74 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 5.39, residual support = 116.4: * O T HB ILE 56 - QG2 ILE 56 2.12 +/- 0.01 99.543% * 98.4311% (1.00 10.00 5.39 116.36) = 100.000% kept HB2 MET 92 - QG2 ILE 56 6.61 +/- 1.20 0.186% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 56 6.40 +/- 0.69 0.181% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.28 +/- 0.18 0.061% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 8.99 +/- 0.46 0.018% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.29 +/- 0.55 0.005% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 12.44 +/- 0.41 0.002% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 21.30 +/- 0.61 0.000% * 0.9499% (0.97 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 14.75 +/- 0.70 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 15.09 +/- 0.44 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 15.18 +/- 0.63 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 16.69 +/- 0.49 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 16.31 +/- 1.64 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.27, 1.27, 17.92 ppm): 1 diagonal assignment: * QG2 ILE 56 - QG2 ILE 56 (1.00) kept Peak 571 (1.72, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 116.4: * O T QG1 ILE 56 - QG2 ILE 56 2.14 +/- 0.01 99.712% * 98.7886% (1.00 10.00 4.63 116.36) = 100.000% kept HB3 MET 92 - QG2 ILE 56 6.15 +/- 0.96 0.268% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG2 ILE 56 10.60 +/- 0.59 0.007% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 10.77 +/- 0.45 0.006% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 15.73 +/- 0.63 0.001% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 10.90 +/- 0.47 0.006% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 16.76 +/- 0.70 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.38, 1.72, 31.79 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 116.4: * O T HA ILE 56 - QG1 ILE 56 2.52 +/- 0.13 99.713% * 98.1263% (1.00 10.00 3.76 116.36) = 100.000% kept T HA ASP- 113 - QG1 ILE 56 8.86 +/- 0.27 0.056% * 0.6348% (0.65 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG1 ILE 56 7.02 +/- 0.47 0.223% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 17.08 +/- 0.25 0.001% * 0.9282% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 14.36 +/- 0.47 0.003% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 16.22 +/- 0.30 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 21.31 +/- 0.37 0.000% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 17.11 +/- 0.48 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 22.09 +/- 1.64 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.88, 1.72, 31.79 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 116.4: * O T HB ILE 56 - QG1 ILE 56 2.36 +/- 0.06 99.644% * 98.6066% (1.00 10.00 4.42 116.36) = 99.999% kept T QB LYS+ 106 - QG1 ILE 56 8.54 +/- 0.39 0.045% * 0.7536% (0.76 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QG1 ILE 56 7.63 +/- 1.27 0.137% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG1 ILE 56 7.54 +/- 0.46 0.115% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 8.95 +/- 0.58 0.039% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 10.44 +/- 0.42 0.014% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 14.34 +/- 0.40 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 17.09 +/- 0.29 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 15.24 +/- 0.55 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 17.19 +/- 0.71 0.001% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 16.79 +/- 1.55 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 18.33 +/- 0.34 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 22.25 +/- 0.33 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.27, 1.72, 31.79 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 116.4: * O T QG2 ILE 56 - QG1 ILE 56 2.14 +/- 0.01 99.965% * 98.4757% (1.00 10.00 4.63 116.36) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.28 +/- 0.88 0.018% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 9.58 +/- 0.62 0.013% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 14.66 +/- 0.26 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 14.76 +/- 0.42 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 18.03 +/- 0.75 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 23.92 +/- 0.43 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 17.10 +/- 0.47 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 15.87 +/- 0.43 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 16.44 +/- 0.50 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.923, support = 6.54, residual support = 139.8: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 43.588% * 96.8803% (0.95 10.00 6.70 144.68) = 96.654% kept HA ILE 56 - HD2 PRO 58 3.63 +/- 0.31 56.298% * 2.5967% (0.26 1.00 1.93 0.02) = 3.346% kept HA THR 46 - HD2 PRO 58 11.16 +/- 0.50 0.071% * 0.0588% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 12.82 +/- 0.73 0.032% * 0.0510% (0.50 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 18.46 +/- 0.69 0.003% * 0.0967% (0.94 1.00 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 17.22 +/- 0.61 0.005% * 0.0364% (0.36 1.00 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 21.61 +/- 0.28 0.001% * 0.0935% (0.91 1.00 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 23.47 +/- 1.89 0.001% * 0.0967% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 23.21 +/- 0.35 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 28.58 +/- 0.57 0.000% * 0.0510% (0.50 1.00 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 27.21 +/- 0.39 0.000% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 584 (2.35, 3.81, 50.93 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.7: * O T HB2 PRO 58 - HD2 PRO 58 4.12 +/- 0.00 99.307% * 99.3830% (0.95 10.00 6.62 144.68) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 10.91 +/- 0.79 0.329% * 0.0563% (0.54 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 10.68 +/- 0.54 0.346% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 17.75 +/- 0.36 0.016% * 0.0722% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 28.24 +/- 0.43 0.001% * 0.4456% (0.42 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 29.27 +/- 0.54 0.001% * 0.0276% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.12 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 7.05, residual support = 144.7: * O T HB3 PRO 58 - HD2 PRO 58 3.53 +/- 0.00 92.140% * 97.3078% (0.79 10.00 7.05 144.68) = 99.993% kept HB ILE 56 - HD2 PRO 58 5.55 +/- 0.19 6.282% * 0.0973% (0.79 1.00 0.02 0.02) = 0.007% HG2 ARG+ 54 - HD2 PRO 58 7.16 +/- 0.57 1.498% * 0.0180% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 PRO 58 13.12 +/- 1.72 0.047% * 0.1124% (0.91 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HD2 PRO 58 21.23 +/- 0.39 0.002% * 1.1650% (0.95 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 PRO 58 15.08 +/- 0.38 0.015% * 0.0479% (0.39 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 PRO 58 28.10 +/- 0.40 0.000% * 1.1020% (0.89 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 58 16.59 +/- 0.38 0.009% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 58 20.31 +/- 0.64 0.003% * 0.0360% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 PRO 58 22.14 +/- 0.91 0.002% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 PRO 58 22.14 +/- 0.43 0.002% * 0.0290% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HD2 PRO 58 27.72 +/- 3.32 0.001% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.14 A, kept. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.7: * O T HG2 PRO 58 - HD2 PRO 58 2.88 +/- 0.13 99.841% * 98.7160% (0.95 10.00 6.62 144.68) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 11.30 +/- 0.61 0.029% * 0.9872% (0.95 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.90 +/- 0.47 0.127% * 0.0305% (0.29 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 21.01 +/- 1.56 0.001% * 0.0978% (0.94 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 19.43 +/- 0.40 0.001% * 0.0370% (0.36 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 27.45 +/- 3.60 0.000% * 0.0968% (0.93 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 24.75 +/- 0.47 0.000% * 0.0195% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 25.29 +/- 0.75 0.000% * 0.0152% (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 587 (3.81, 3.81, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 58 - HD2 PRO 58 (0.89) kept Peak 588 (4.41, 4.41, 66.06 ppm): 1 diagonal assignment: * HA PRO 58 - HA PRO 58 (1.00) kept Peak 589 (2.35, 4.41, 66.06 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.7: * O T HB2 PRO 58 - HA PRO 58 2.73 +/- 0.00 99.970% * 99.2784% (1.00 10.00 5.98 144.68) = 100.000% kept T HB2 GLN 116 - HA PRO 58 11.38 +/- 0.87 0.022% * 0.5621% (0.57 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 16.71 +/- 0.40 0.002% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 14.11 +/- 0.63 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 26.71 +/- 0.50 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 28.80 +/- 0.62 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 590 (1.89, 4.41, 66.06 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 144.7: * O T HB3 PRO 58 - HA PRO 58 2.30 +/- 0.00 99.938% * 98.4544% (0.84 10.00 6.21 144.68) = 100.000% kept T HB ILE 56 - HA PRO 58 8.37 +/- 0.06 0.043% * 0.9845% (0.84 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA PRO 58 10.22 +/- 0.80 0.015% * 0.0182% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 15.88 +/- 1.48 0.001% * 0.1138% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 15.65 +/- 0.28 0.001% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 20.01 +/- 0.52 0.000% * 0.1179% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 15.91 +/- 0.45 0.001% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 20.33 +/- 0.52 0.000% * 0.0294% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 25.94 +/- 0.54 0.000% * 0.1115% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 23.47 +/- 0.85 0.000% * 0.0442% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 22.77 +/- 0.52 0.000% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 25.01 +/- 3.07 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.08, 4.41, 66.06 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.7: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.02 99.712% * 98.7160% (1.00 10.00 5.98 144.68) = 100.000% kept T HG3 PRO 52 - HA PRO 58 14.80 +/- 0.70 0.039% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA PRO 58 11.16 +/- 0.38 0.207% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 18.34 +/- 1.45 0.012% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 16.06 +/- 0.34 0.023% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 24.69 +/- 3.29 0.003% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 23.44 +/- 0.53 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 25.53 +/- 0.73 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.29 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 144.7: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.789% * 98.5403% (0.95 10.00 6.70 144.68) = 100.000% kept HB2 CYS 53 - HA PRO 58 10.91 +/- 0.96 0.207% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 25.59 +/- 0.59 0.001% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 25.11 +/- 0.46 0.001% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA PRO 58 23.58 +/- 0.85 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.11 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.7: * O T HA PRO 58 - HB2 PRO 58 2.73 +/- 0.00 98.537% * 99.4356% (1.00 10.00 5.98 144.68) = 100.000% kept HA ILE 56 - HB2 PRO 58 5.54 +/- 0.14 1.435% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 PRO 58 12.02 +/- 0.65 0.015% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 14.42 +/- 0.40 0.005% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 13.78 +/- 0.69 0.006% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 17.74 +/- 0.66 0.001% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 20.52 +/- 0.30 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 23.00 +/- 1.68 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 22.20 +/- 0.42 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 27.43 +/- 0.65 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 26.66 +/- 0.45 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 594 (2.35, 2.35, 31.07 ppm): 1 diagonal assignment: * HB2 PRO 58 - HB2 PRO 58 (1.00) kept Peak 595 (1.89, 2.35, 31.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.7: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.988% * 98.9371% (0.84 10.00 4.22 144.68) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.21 +/- 0.10 0.009% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 11.14 +/- 0.56 0.002% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 16.02 +/- 1.62 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 15.41 +/- 0.30 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 24.83 +/- 0.82 0.000% * 0.4446% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 15.43 +/- 0.26 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 21.99 +/- 0.40 0.000% * 0.1184% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 26.76 +/- 0.52 0.000% * 0.1120% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 21.96 +/- 0.45 0.000% * 0.0295% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 23.45 +/- 0.53 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 27.32 +/- 3.02 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.08, 2.35, 31.07 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 144.7: * O T HG2 PRO 58 - HB2 PRO 58 2.33 +/- 0.11 99.991% * 98.7160% (1.00 10.00 4.00 144.68) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 14.63 +/- 0.54 0.002% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.99 +/- 0.36 0.006% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 17.03 +/- 0.61 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 20.65 +/- 1.41 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 26.97 +/- 3.22 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 25.06 +/- 0.47 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 27.44 +/- 0.68 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.7: * O T HD2 PRO 58 - HB2 PRO 58 4.12 +/- 0.00 99.802% * 98.5403% (0.95 10.00 6.62 144.68) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 11.82 +/- 0.69 0.193% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 26.27 +/- 0.51 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 26.12 +/- 0.41 0.002% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 24.92 +/- 0.68 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.24 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 144.7: * O T HA PRO 58 - HB3 PRO 58 2.30 +/- 0.00 99.687% * 99.1888% (0.84 10.00 6.21 144.68) = 99.999% kept T HA ILE 56 - HB3 PRO 58 6.07 +/- 0.17 0.303% * 0.2758% (0.23 10.00 0.02 0.02) = 0.001% HA GLN 17 - HB3 PRO 58 11.95 +/- 0.70 0.005% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 58 14.33 +/- 0.47 0.002% * 0.0602% (0.51 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 17.75 +/- 0.74 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 15.25 +/- 0.74 0.001% * 0.0372% (0.31 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 21.61 +/- 0.30 0.000% * 0.0957% (0.81 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 22.75 +/- 1.86 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 28.18 +/- 0.70 0.000% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 23.40 +/- 0.43 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 27.52 +/- 0.45 0.000% * 0.0247% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.35, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.7: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.997% * 99.1367% (0.84 10.00 4.22 144.68) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 10.45 +/- 0.94 0.003% * 0.0561% (0.47 1.00 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 18.17 +/- 0.34 0.000% * 0.7199% (0.61 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 14.02 +/- 0.51 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 28.41 +/- 0.46 0.000% * 0.0444% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 30.95 +/- 0.61 0.000% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 600 (1.89, 1.89, 31.07 ppm): 1 diagonal assignment: * HB3 PRO 58 - HB3 PRO 58 (0.70) kept Peak 601 (2.08, 1.89, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.7: * O T HG2 PRO 58 - HB3 PRO 58 2.92 +/- 0.14 99.968% * 97.0168% (0.84 10.00 4.22 144.68) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 14.56 +/- 0.54 0.007% * 0.9702% (0.84 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 20.40 +/- 1.50 0.001% * 0.9616% (0.83 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 12.09 +/- 0.41 0.021% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 26.54 +/- 3.40 0.000% * 0.9510% (0.82 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 17.72 +/- 0.44 0.002% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 25.44 +/- 0.50 0.000% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 27.49 +/- 0.72 0.000% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.53 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 7.05, residual support = 144.7: * O T HD2 PRO 58 - HB3 PRO 58 3.53 +/- 0.00 99.901% * 98.5403% (0.79 10.00 7.05 144.68) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 11.40 +/- 0.77 0.097% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 27.40 +/- 0.53 0.000% * 1.0325% (0.83 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 27.08 +/- 0.42 0.000% * 0.2896% (0.23 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 25.30 +/- 0.77 0.001% * 0.1021% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.991, support = 5.91, residual support = 142.9: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.02 38.917% * 97.4276% (1.00 10.00 5.98 144.68) = 98.735% kept HA ILE 56 - HG2 PRO 58 3.70 +/- 0.28 59.909% * 0.8100% (0.28 1.00 0.60 0.02) = 1.264% kept HA THR 46 - HG3 PRO 52 9.08 +/- 2.09 0.877% * 0.0478% (0.49 1.00 0.02 0.02) = 0.001% T HA PRO 58 - HG3 PRO 52 14.80 +/- 0.70 0.015% * 0.7887% (0.81 10.00 0.02 0.02) = 0.000% HA ILE 56 - HG3 PRO 52 9.75 +/- 0.79 0.200% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 13.09 +/- 0.38 0.031% * 0.0591% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 13.45 +/- 0.69 0.027% * 0.0513% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 15.16 +/- 0.70 0.013% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 19.13 +/- 0.68 0.003% * 0.0972% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 21.15 +/- 0.43 0.002% * 0.0940% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 24.42 +/- 1.73 0.001% * 0.0972% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 21.77 +/- 1.58 0.002% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 26.36 +/- 1.80 0.000% * 0.0761% (0.78 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 26.49 +/- 1.65 0.000% * 0.0787% (0.81 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 25.21 +/- 1.11 0.001% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 22.63 +/- 0.44 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 31.29 +/- 2.38 0.000% * 0.0787% (0.81 1.00 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 28.49 +/- 0.61 0.000% * 0.0513% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 27.25 +/- 0.50 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 27.00 +/- 1.91 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 34.35 +/- 1.84 0.000% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 31.09 +/- 2.10 0.000% * 0.0197% (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 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.648, support = 4.8, residual support = 171.7: * O T HB2 PRO 58 - HG2 PRO 58 2.33 +/- 0.11 15.648% * 87.8577% (1.00 10.00 4.00 144.68) = 59.763% kept O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 84.342% * 10.9746% (0.12 10.00 5.99 211.84) = 40.237% kept HB2 GLN 116 - HG2 PRO 58 8.31 +/- 0.73 0.009% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.63 +/- 0.54 0.000% * 0.7113% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 11.93 +/- 0.57 0.001% * 0.1356% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 15.46 +/- 0.83 0.000% * 0.0403% (0.46 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 16.94 +/- 0.37 0.000% * 0.0638% (0.73 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 21.22 +/- 1.80 0.000% * 0.0516% (0.59 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 27.59 +/- 0.49 0.000% * 0.0394% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 31.49 +/- 2.00 0.000% * 0.0319% (0.36 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 30.17 +/- 2.30 0.000% * 0.0198% (0.23 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 30.95 +/- 0.50 0.000% * 0.0244% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.89, 2.08, 28.60 ppm): 24 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.7: * O T HB3 PRO 58 - HG2 PRO 58 2.92 +/- 0.14 93.891% * 96.9979% (0.84 10.00 4.22 144.68) = 99.994% kept HB2 MET 92 - HG3 PRO 52 6.46 +/- 2.08 4.295% * 0.0907% (0.78 1.00 0.02 0.02) = 0.004% HB ILE 56 - HG2 PRO 58 6.27 +/- 0.23 1.036% * 0.0970% (0.84 1.00 0.02 0.02) = 0.001% HB ILE 56 - HG3 PRO 52 7.43 +/- 1.13 0.477% * 0.0785% (0.68 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG3 PRO 52 14.56 +/- 0.54 0.006% * 0.7853% (0.68 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.75 +/- 0.79 0.158% * 0.0145% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.67 +/- 0.48 0.075% * 0.0179% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 14.13 +/- 1.79 0.010% * 0.1121% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 18.12 +/- 2.51 0.002% * 0.3528% (0.30 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 12.80 +/- 2.46 0.024% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 14.58 +/- 0.44 0.006% * 0.0477% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 14.45 +/- 1.69 0.008% * 0.0387% (0.33 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 23.83 +/- 0.89 0.000% * 0.4358% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.32 +/- 0.51 0.005% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 22.33 +/- 0.42 0.000% * 0.1161% (1.00 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 28.80 +/- 3.13 0.000% * 0.2034% (0.18 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 24.74 +/- 2.17 0.000% * 0.0940% (0.81 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.74 +/- 0.61 0.001% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.76 +/- 1.45 0.001% * 0.0165% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 27.61 +/- 0.49 0.000% * 0.1099% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 22.69 +/- 0.49 0.000% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 35.70 +/- 4.13 0.000% * 0.1646% (0.14 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 33.06 +/- 1.82 0.000% * 0.0889% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 26.67 +/- 1.88 0.000% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.52 A, kept. Peak 606 (2.08, 2.08, 28.60 ppm): 2 diagonal assignments: * HG2 PRO 58 - HG2 PRO 58 (1.00) kept HG3 PRO 52 - HG3 PRO 52 (0.81) kept Peak 607 (3.81, 2.08, 28.60 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.7: * O T HD2 PRO 58 - HG2 PRO 58 2.88 +/- 0.13 99.124% * 98.7117% (0.95 10.00 6.62 144.68) = 100.000% kept T HD2 PRO 58 - HG3 PRO 52 11.30 +/- 0.61 0.029% * 0.7991% (0.77 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 PRO 52 6.66 +/- 0.61 0.791% * 0.0288% (0.28 1.00 0.02 52.15) = 0.000% HB2 CYS 53 - HG2 PRO 58 10.18 +/- 0.55 0.054% * 0.0356% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 20.50 +/- 2.46 0.001% * 0.0828% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 24.11 +/- 0.71 0.000% * 0.1023% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 26.68 +/- 0.50 0.000% * 0.1034% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 30.34 +/- 2.03 0.000% * 0.0837% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 26.88 +/- 0.44 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 31.80 +/- 1.91 0.000% * 0.0235% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 56.8: * O T HB2 PHE 59 - HA PHE 59 3.04 +/- 0.14 99.729% * 99.6348% (1.00 10.00 3.31 56.85) = 100.000% kept QB PHE 55 - HA PHE 59 8.79 +/- 0.35 0.181% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 11.61 +/- 0.96 0.036% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 12.50 +/- 0.84 0.023% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.65 +/- 0.56 0.013% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 13.26 +/- 1.33 0.018% * 0.0524% (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 610 (3.16, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 56.8: * O T HB3 PHE 59 - HA PHE 59 2.54 +/- 0.13 100.000% * 99.9552% (1.00 10.00 3.99 56.85) = 100.000% kept HB3 TRP 49 - HA PHE 59 21.06 +/- 0.78 0.000% * 0.0448% (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 611 (4.35, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 56.8: * O T HA PHE 59 - HB2 PHE 59 3.04 +/- 0.14 99.914% * 99.8386% (1.00 10.00 3.31 56.85) = 100.000% kept HA ASP- 113 - HB2 PHE 59 9.98 +/- 0.56 0.082% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 19.31 +/- 0.45 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 18.22 +/- 0.42 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 23.00 +/- 0.54 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 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 = 56.8: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.9552% (1.00 10.00 3.44 56.85) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 18.44 +/- 0.75 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 614 (4.35, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 56.8: * O T HA PHE 59 - HB3 PHE 59 2.54 +/- 0.13 99.935% * 99.8386% (1.00 10.00 3.99 56.85) = 100.000% kept HA ASP- 113 - HB3 PHE 59 8.71 +/- 0.49 0.064% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 20.42 +/- 0.40 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 18.94 +/- 0.39 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 24.02 +/- 0.56 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 56.8: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.969% * 99.6348% (1.00 10.00 3.44 56.85) = 100.000% kept QB PHE 55 - HB3 PHE 59 7.01 +/- 0.39 0.026% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 10.82 +/- 0.73 0.002% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 11.62 +/- 0.53 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 12.26 +/- 1.02 0.001% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 13.85 +/- 1.00 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.16, 3.16, 39.73 ppm): 1 diagonal assignment: * HB3 PHE 59 - HB3 PHE 59 (1.00) kept Peak 617 (3.92, 3.92, 62.21 ppm): 1 diagonal assignment: * HA PHE 60 - HA PHE 60 (1.00) kept Peak 618 (3.40, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 71.5: * O T HB2 PHE 60 - HA PHE 60 2.83 +/- 0.04 99.997% * 99.9010% (1.00 10.00 4.00 71.52) = 100.000% kept HB2 TRP 87 - HA PHE 60 16.32 +/- 0.34 0.003% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 619 (2.97, 3.92, 62.21 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 71.5: * O T HB3 PHE 60 - HA PHE 60 2.98 +/- 0.03 99.918% * 99.7797% (1.00 10.00 4.00 71.52) = 100.000% kept HB2 PHE 97 - HA PHE 60 10.49 +/- 0.53 0.055% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 12.45 +/- 0.74 0.021% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 15.39 +/- 0.68 0.006% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 20.31 +/- 0.93 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 620 (3.92, 3.40, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 71.5: * O T HA PHE 60 - HB2 PHE 60 2.83 +/- 0.04 99.950% * 99.8400% (1.00 10.00 4.00 71.52) = 100.000% kept HB THR 94 - HB2 PHE 60 11.16 +/- 0.55 0.028% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 13.92 +/- 0.38 0.007% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 14.44 +/- 0.86 0.006% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 15.92 +/- 0.30 0.003% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 14.96 +/- 0.52 0.005% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 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 = 71.5: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.998% * 99.7797% (1.00 10.00 4.00 71.52) = 100.000% kept QE LYS+ 106 - HB2 PHE 60 13.75 +/- 0.94 0.000% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 PHE 60 12.56 +/- 0.69 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 14.35 +/- 0.75 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 20.90 +/- 1.05 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.60 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 = 71.5: * O T HA PHE 60 - HB3 PHE 60 2.98 +/- 0.03 99.912% * 99.8400% (1.00 10.00 4.00 71.52) = 100.000% kept HB THR 94 - HB3 PHE 60 10.72 +/- 0.49 0.048% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 13.03 +/- 0.33 0.015% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 13.39 +/- 1.00 0.014% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 15.61 +/- 0.23 0.005% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 14.70 +/- 0.42 0.007% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 624 (3.40, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 71.5: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 4.00 71.52) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 16.64 +/- 0.57 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.97, 2.97, 40.02 ppm): 1 diagonal assignment: * HB3 PHE 60 - HB3 PHE 60 (1.00) kept Peak 626 (3.74, 3.74, 54.57 ppm): 1 diagonal assignment: * HA ALA 61 - HA ALA 61 (1.00) kept Peak 627 (1.43, 3.74, 54.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.8: * O T QB ALA 61 - HA ALA 61 2.14 +/- 0.01 99.882% * 98.4786% (1.00 10.00 2.21 17.83) = 100.000% kept QG LYS+ 66 - HA ALA 61 7.62 +/- 0.92 0.063% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 11.64 +/- 0.51 0.004% * 0.9091% (0.92 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 9.50 +/- 0.51 0.014% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 10.59 +/- 0.76 0.008% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 9.36 +/- 0.37 0.015% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 11.32 +/- 0.38 0.005% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 10.85 +/- 0.92 0.007% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 17.91 +/- 1.16 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 13.99 +/- 0.96 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 16.84 +/- 1.75 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 18.77 +/- 1.13 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 24.00 +/- 1.41 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.74, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.8: * O T HA ALA 61 - QB ALA 61 2.14 +/- 0.01 99.391% * 98.9510% (1.00 10.00 2.21 17.83) = 100.000% kept HD3 PRO 58 - QB ALA 61 5.45 +/- 0.21 0.380% * 0.0444% (0.45 1.00 0.02 1.18) = 0.000% HD3 PRO 58 - QB ALA 110 6.11 +/- 0.57 0.213% * 0.0328% (0.33 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 11.64 +/- 0.51 0.004% * 0.7322% (0.74 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 10.74 +/- 0.54 0.007% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 12.25 +/- 0.40 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 12.92 +/- 0.22 0.002% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 18.42 +/- 1.19 0.000% * 0.0693% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 17.51 +/- 0.52 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 18.11 +/- 0.33 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.43, 1.43, 17.92 ppm): 2 diagonal assignments: * QB ALA 61 - QB ALA 61 (1.00) kept QB ALA 110 - QB ALA 110 (0.68) kept Peak 630 (4.22, 4.22, 57.45 ppm): 1 diagonal assignment: * HA ASP- 62 - HA ASP- 62 (1.00) kept Peak 631 (2.65, 4.22, 57.45 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HA ASP- 62 2.82 +/- 0.20 99.998% * 99.9434% (1.00 10.00 3.00 41.02) = 100.000% kept HB2 PRO 52 - HA ASP- 62 18.03 +/- 0.85 0.002% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 632 (2.45, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HA ASP- 62 2.86 +/- 0.18 99.997% * 99.7306% (0.98 10.00 3.00 41.02) = 100.000% kept HG3 MET 96 - HA ASP- 62 17.97 +/- 0.39 0.002% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 23.54 +/- 2.06 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 25.54 +/- 0.64 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 24.95 +/- 1.45 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.04 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 2.82 +/- 0.20 99.972% * 99.8236% (1.00 10.00 3.00 41.02) = 100.000% kept HA SER 117 - HB2 ASP- 62 11.37 +/- 0.64 0.028% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 23.42 +/- 0.61 0.000% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 28.18 +/- 0.68 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 634 (2.65, 2.65, 41.28 ppm): 1 diagonal assignment: * HB2 ASP- 62 - HB2 ASP- 62 (1.00) kept Peak 635 (2.45, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HB2 ASP- 62 1.75 +/- 0.00 100.000% * 99.7306% (0.98 10.00 3.00 41.02) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 17.21 +/- 0.77 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 24.76 +/- 2.15 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 25.08 +/- 0.69 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 26.11 +/- 1.48 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 2.86 +/- 0.18 99.968% * 99.8236% (0.98 10.00 3.00 41.02) = 100.000% kept HA SER 117 - HB3 ASP- 62 11.50 +/- 0.91 0.032% * 0.0565% (0.55 1.00 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 23.21 +/- 0.60 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 27.93 +/- 0.68 0.000% * 0.0278% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 16.00 +/- 0.87 0.000% * 0.5630% (0.55 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 638 (2.45, 2.45, 41.28 ppm): 1 diagonal assignment: * HB3 ASP- 62 - HB3 ASP- 62 (0.96) kept Peak 639 (3.50, 3.50, 57.67 ppm): 1 diagonal assignment: * HA LEU 63 - HA LEU 63 (1.00) kept Peak 640 (1.34, 3.50, 57.67 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.3: * O T HB2 LEU 63 - HA LEU 63 2.94 +/- 0.07 99.837% * 99.1997% (1.00 10.00 6.28 243.32) = 100.000% kept QB ALA 124 - HA LEU 63 10.07 +/- 0.90 0.075% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 63 10.92 +/- 0.67 0.042% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 13.18 +/- 0.43 0.013% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 13.95 +/- 0.75 0.009% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 14.99 +/- 0.71 0.006% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 16.98 +/- 0.60 0.003% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 18.78 +/- 0.94 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 14.10 +/- 0.51 0.009% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 19.12 +/- 0.59 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 20.97 +/- 0.62 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 20.25 +/- 0.72 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 20.51 +/- 0.25 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.88, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.3: * O T HB3 LEU 63 - HA LEU 63 2.63 +/- 0.15 96.751% * 99.7424% (1.00 10.00 5.98 243.32) = 99.999% kept QD1 LEU 123 - HA LEU 63 5.19 +/- 0.70 2.127% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - HA LEU 63 6.13 +/- 0.68 1.024% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HA LEU 63 8.93 +/- 0.57 0.071% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 10.96 +/- 0.93 0.023% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 14.76 +/- 0.27 0.003% * 0.0645% (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 642 (1.06, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.3: * O T HG LEU 63 - HA LEU 63 2.63 +/- 0.32 99.821% * 99.8120% (1.00 10.00 5.98 243.32) = 100.000% kept QG1 VAL 107 - HA LEU 63 8.09 +/- 0.40 0.172% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 63 13.89 +/- 0.75 0.006% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 20.27 +/- 0.52 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.02 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.62, support = 5.74, residual support = 243.3: T QD2 LEU 63 - HA LEU 63 2.43 +/- 0.36 92.208% * 35.7505% (0.57 10.00 5.75 243.32) = 87.478% kept * T QD1 LEU 63 - HA LEU 63 3.81 +/- 0.11 7.472% * 63.1462% (1.00 10.00 5.63 243.32) = 12.521% kept QD2 LEU 115 - HA LEU 63 7.02 +/- 0.69 0.291% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 63 10.42 +/- 0.39 0.020% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.34 +/- 0.46 0.007% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.86 +/- 0.81 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 17.45 +/- 0.67 0.001% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 1 structures by 0.05 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.981, support = 5.75, residual support = 243.3: * T QD2 LEU 63 - HA LEU 63 2.43 +/- 0.36 92.213% * 63.5438% (1.00 10.00 5.75 243.32) = 95.613% kept T QD1 LEU 63 - HA LEU 63 3.81 +/- 0.11 7.473% * 35.9756% (0.57 10.00 5.63 243.32) = 4.387% kept QD2 LEU 115 - HA LEU 63 7.02 +/- 0.69 0.291% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.34 +/- 0.46 0.007% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 12.02 +/- 0.42 0.007% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 12.48 +/- 0.76 0.006% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 18.09 +/- 1.41 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.86 +/- 0.81 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 1 structures by 0.05 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.3: * O T HA LEU 63 - HB2 LEU 63 2.94 +/- 0.07 99.998% * 99.2046% (1.00 10.00 6.28 243.32) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 19.71 +/- 0.73 0.001% * 0.7581% (0.76 10.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 19.55 +/- 0.51 0.001% * 0.0372% (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 646 (1.34, 1.34, 41.55 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (1.00) kept Peak 647 (0.88, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.3: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.908% * 99.7424% (1.00 10.00 6.31 243.32) = 100.000% kept QG1 VAL 18 - HB2 LEU 63 7.06 +/- 0.61 0.028% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 7.08 +/- 0.62 0.031% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 7.28 +/- 0.77 0.028% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 10.16 +/- 1.14 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 12.97 +/- 0.22 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 648 (1.06, 1.34, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.3: * O T HG LEU 63 - HB2 LEU 63 2.67 +/- 0.19 99.646% * 99.8120% (1.00 10.00 6.31 243.32) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 7.12 +/- 0.49 0.344% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 12.86 +/- 0.83 0.009% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 18.45 +/- 0.59 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.944, support = 6.18, residual support = 243.3: * O T QD1 LEU 63 - HB2 LEU 63 2.29 +/- 0.13 78.982% * 63.1462% (1.00 10.00 6.17 243.32) = 87.016% kept O T QD2 LEU 63 - HB2 LEU 63 3.01 +/- 0.35 20.817% * 35.7505% (0.57 10.00 6.26 243.32) = 12.984% kept QD2 LEU 115 - HB2 LEU 63 6.57 +/- 0.85 0.186% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.89 +/- 0.67 0.007% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 10.82 +/- 0.41 0.007% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.79 +/- 0.91 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 15.46 +/- 0.80 0.001% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 0.704, support = 6.2, residual support = 243.3: O T QD1 LEU 63 - HB2 LEU 63 2.29 +/- 0.13 78.978% * 35.9756% (0.57 10.00 6.17 243.32) = 68.235% kept * O T QD2 LEU 63 - HB2 LEU 63 3.01 +/- 0.35 20.816% * 63.5438% (1.00 10.00 6.26 243.32) = 31.765% kept QD2 LEU 115 - HB2 LEU 63 6.57 +/- 0.85 0.186% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.89 +/- 0.67 0.007% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 11.01 +/- 0.52 0.006% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 11.35 +/- 0.76 0.006% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 15.97 +/- 1.41 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.79 +/- 0.91 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.50, 0.88, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.3: * O T HA LEU 63 - HB3 LEU 63 2.63 +/- 0.15 99.998% * 99.8862% (1.00 10.00 5.98 243.32) = 100.000% kept HB2 HIS 22 - HB3 LEU 63 20.20 +/- 0.89 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 LEU 63 18.17 +/- 0.54 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.88, 41.55 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.3: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.986% * 99.1997% (1.00 10.00 6.31 243.32) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 8.75 +/- 0.85 0.008% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 11.45 +/- 1.04 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 11.71 +/- 0.84 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 11.65 +/- 0.57 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 13.84 +/- 0.76 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 16.54 +/- 1.14 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 16.26 +/- 0.75 0.000% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 12.34 +/- 0.66 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 17.14 +/- 0.74 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 18.58 +/- 0.87 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 19.03 +/- 0.72 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 18.60 +/- 0.33 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 653 (0.88, 0.88, 41.55 ppm): 1 diagonal assignment: * HB3 LEU 63 - HB3 LEU 63 (1.00) kept Peak 654 (1.06, 0.88, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 243.3: * O T HG LEU 63 - HB3 LEU 63 2.92 +/- 0.19 99.484% * 99.8120% (1.00 10.00 6.00 243.32) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 7.29 +/- 0.55 0.505% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 14.21 +/- 0.79 0.009% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 18.23 +/- 0.78 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 0.821, support = 5.9, residual support = 243.3: * O T QD1 LEU 63 - HB3 LEU 63 2.45 +/- 0.14 44.703% * 63.1462% (1.00 10.00 5.87 243.32) = 58.854% kept O T QD2 LEU 63 - HB3 LEU 63 2.41 +/- 0.40 55.201% * 35.7505% (0.57 10.00 5.95 243.32) = 41.146% kept T QD1 LEU 73 - HB3 LEU 63 10.49 +/- 0.84 0.007% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 9.56 +/- 0.48 0.012% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 7.49 +/- 0.85 0.076% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.88 +/- 1.03 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 15.35 +/- 0.85 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 = 0.864, support = 5.93, residual support = 243.3: * O T QD2 LEU 63 - HB3 LEU 63 2.41 +/- 0.40 55.199% * 63.5438% (1.00 10.00 5.95 243.32) = 68.565% kept O T QD1 LEU 63 - HB3 LEU 63 2.45 +/- 0.14 44.701% * 35.9756% (0.57 10.00 5.87 243.32) = 31.435% kept T QD1 LEU 73 - HB3 LEU 63 10.49 +/- 0.84 0.007% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 7.49 +/- 0.85 0.076% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 10.16 +/- 0.69 0.008% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 10.55 +/- 0.87 0.007% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 16.14 +/- 1.41 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.88 +/- 1.03 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 657 (3.50, 1.06, 26.21 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.3: * O T HA LEU 63 - HG LEU 63 2.63 +/- 0.32 99.998% * 99.8862% (1.00 10.00 5.98 243.32) = 100.000% kept HB2 HIS 22 - HG LEU 63 21.67 +/- 0.84 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HG LEU 63 19.47 +/- 0.94 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.34, 1.06, 26.21 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.3: * O T HB2 LEU 63 - HG LEU 63 2.67 +/- 0.19 99.857% * 99.1997% (1.00 10.00 6.31 243.32) = 100.000% kept HB3 ASP- 44 - HG LEU 63 9.76 +/- 0.88 0.058% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 11.05 +/- 0.90 0.030% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 11.27 +/- 0.63 0.018% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 13.04 +/- 1.10 0.012% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 14.76 +/- 0.85 0.004% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 15.10 +/- 1.22 0.005% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 12.37 +/- 0.49 0.012% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 18.57 +/- 1.28 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 17.81 +/- 0.59 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 19.89 +/- 0.74 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 20.88 +/- 1.36 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 18.92 +/- 0.31 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 659 (0.88, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 243.3: * O T HB3 LEU 63 - HG LEU 63 2.92 +/- 0.19 97.014% * 99.7424% (1.00 10.00 6.00 243.32) = 99.999% kept QD1 LEU 123 - HG LEU 63 5.87 +/- 0.58 1.738% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - HG LEU 63 6.95 +/- 1.18 1.007% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HG LEU 63 8.83 +/- 1.00 0.192% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 63 11.30 +/- 1.29 0.035% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 12.90 +/- 0.38 0.015% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 660 (1.06, 1.06, 26.21 ppm): 1 diagonal assignment: * HG LEU 63 - HG LEU 63 (1.00) kept Peak 661 (0.58, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.845, support = 5.65, residual support = 243.3: * O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.01 50.299% * 63.0834% (1.00 10.00 5.61 243.32) = 64.231% kept O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.475% * 35.7149% (0.57 10.00 5.73 243.32) = 35.769% kept QD2 LEU 115 - HG LEU 63 5.65 +/- 0.99 0.220% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG LEU 63 10.14 +/- 0.66 0.004% * 0.3571% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 12.20 +/- 0.80 0.001% * 0.6308% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 16.59 +/- 0.80 0.000% * 0.1105% (0.18 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 17.16 +/- 0.83 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 = 0.842, support = 5.68, residual support = 243.3: * O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.476% * 63.5438% (1.00 10.00 5.73 243.32) = 63.469% kept O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.01 50.299% * 35.9756% (0.57 10.00 5.61 243.32) = 36.531% kept QD2 LEU 115 - HG LEU 63 5.65 +/- 0.99 0.220% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 12.20 +/- 0.80 0.001% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 11.77 +/- 0.74 0.002% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 11.79 +/- 0.94 0.002% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 17.37 +/- 1.66 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 17.16 +/- 0.83 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 = 243.3: * T HA LEU 63 - QD1 LEU 63 3.81 +/- 0.11 96.912% * 98.5216% (1.00 10.00 5.63 243.32) = 99.998% kept T HA LEU 63 - QD1 LEU 73 12.34 +/- 0.46 0.086% * 0.9852% (1.00 10.00 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 104 10.42 +/- 0.39 0.242% * 0.2412% (0.24 10.00 0.02 0.02) = 0.001% HB2 HIS 22 - QD1 LEU 73 9.71 +/- 0.45 0.373% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 104 7.63 +/- 1.02 2.245% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 12.61 +/- 1.57 0.100% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 16.88 +/- 0.58 0.013% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 15.12 +/- 0.62 0.026% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 21.99 +/- 0.61 0.003% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 6.17, residual support = 243.3: * O T HB2 LEU 63 - QD1 LEU 63 2.29 +/- 0.13 93.600% * 95.2053% (1.00 10.00 6.17 243.32) = 99.997% kept HB2 LEU 31 - QD1 LEU 73 4.72 +/- 0.28 1.369% * 0.0854% (0.90 1.00 0.02 3.32) = 0.001% HG2 LYS+ 99 - QD1 LEU 104 3.92 +/- 0.14 4.049% * 0.0132% (0.14 1.00 0.02 18.92) = 0.001% T HB3 LEU 80 - QD1 LEU 73 8.43 +/- 0.66 0.046% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 63 6.55 +/- 0.75 0.248% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 73 7.38 +/- 0.67 0.100% * 0.0933% (0.98 1.00 0.02 7.25) = 0.000% T HB2 LEU 63 - QD1 LEU 73 10.89 +/- 0.67 0.009% * 0.9521% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 7.76 +/- 0.45 0.070% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 7.90 +/- 0.51 0.058% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.91 +/- 0.66 0.178% * 0.0187% (0.20 1.00 0.02 5.69) = 0.000% HG LEU 98 - QD1 LEU 63 9.33 +/- 0.80 0.028% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 10.82 +/- 0.41 0.009% * 0.2330% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.30 +/- 0.76 0.015% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 14.91 +/- 0.49 0.001% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 10.05 +/- 0.49 0.015% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 9.27 +/- 1.09 0.037% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.19 +/- 0.64 0.007% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 8.66 +/- 0.42 0.035% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 12.05 +/- 0.80 0.006% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.62 +/- 0.29 0.075% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 12.06 +/- 0.62 0.005% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 12.58 +/- 0.87 0.004% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 12.34 +/- 0.64 0.004% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 13.29 +/- 0.47 0.003% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 14.24 +/- 0.83 0.002% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 10.99 +/- 0.43 0.008% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 18.57 +/- 0.63 0.000% * 0.2284% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 16.42 +/- 1.28 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 13.31 +/- 0.74 0.003% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 13.12 +/- 0.76 0.003% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 12.94 +/- 0.58 0.003% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.81 +/- 0.82 0.004% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 14.13 +/- 0.20 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 16.99 +/- 0.86 0.001% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 19.29 +/- 0.84 0.000% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 15.68 +/- 0.53 0.001% * 0.0151% (0.16 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 16.61 +/- 0.89 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 16.18 +/- 0.44 0.001% * 0.0160% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 15.22 +/- 0.43 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 243.3: * O T HB3 LEU 63 - QD1 LEU 63 2.45 +/- 0.14 59.213% * 98.2083% (1.00 10.00 5.87 243.32) = 99.976% kept QD1 LEU 71 - QD1 LEU 73 2.82 +/- 0.70 38.719% * 0.0335% (0.34 1.00 0.02 0.02) = 0.022% QG1 VAL 70 - QD1 LEU 63 6.00 +/- 0.87 0.537% * 0.0556% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 73 6.10 +/- 0.50 0.301% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.49 +/- 0.84 0.011% * 0.9821% (1.00 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.76 +/- 0.70 0.156% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 5.40 +/- 0.59 0.654% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.17 +/- 0.48 0.255% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.56 +/- 0.48 0.017% * 0.2404% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.69 +/- 0.15 0.029% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 9.31 +/- 0.27 0.020% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 8.79 +/- 0.93 0.032% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 8.98 +/- 0.69 0.028% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 13.07 +/- 0.68 0.003% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.52 +/- 0.36 0.018% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 14.04 +/- 0.84 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.70 +/- 1.01 0.003% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 12.62 +/- 0.27 0.003% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.06, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.61, residual support = 243.3: * O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.01 97.738% * 98.0591% (1.00 10.00 5.61 243.32) = 99.996% kept T QG1 VAL 107 - QD1 LEU 63 4.08 +/- 0.38 2.138% * 0.1513% (0.15 10.00 0.02 0.02) = 0.003% QG2 VAL 24 - QD1 LEU 73 7.16 +/- 0.54 0.072% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 12.20 +/- 0.80 0.003% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.14 +/- 0.66 0.009% * 0.2400% (0.24 10.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.35 +/- 0.17 0.026% * 0.0370% (0.04 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.04 +/- 0.91 0.010% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 11.86 +/- 0.43 0.003% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 63 15.11 +/- 0.39 0.001% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 104 15.91 +/- 0.70 0.001% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.63 +/- 0.92 0.000% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.32 +/- 0.67 0.000% * 0.0183% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 667 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (1.00) kept * QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 668 (0.57, 0.58, 26.34 ppm): 2 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (0.57) kept QD1 LEU 63 - QD1 LEU 63 (0.57) kept Reference assignment not found: QD2 LEU 63 - QD1 LEU 63 Peak 669 (3.50, 0.57, 23.00 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 243.3: * T HA LEU 63 - QD2 LEU 63 2.43 +/- 0.36 99.996% * 99.8862% (1.00 10.00 5.75 243.32) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 15.11 +/- 0.71 0.003% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 18.46 +/- 0.91 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 1 structures by 0.07 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.26, residual support = 243.3: * O T HB2 LEU 63 - QD2 LEU 63 3.01 +/- 0.35 99.075% * 98.3391% (1.00 10.00 6.26 243.32) = 99.999% kept QB ALA 124 - QD2 LEU 63 8.61 +/- 0.64 0.267% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 63 8.42 +/- 1.09 0.240% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 63 9.99 +/- 0.69 0.098% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 9.95 +/- 0.66 0.080% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 16.66 +/- 0.71 0.004% * 0.9639% (0.98 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 11.40 +/- 0.74 0.046% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 9.44 +/- 0.54 0.139% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 12.46 +/- 0.71 0.023% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 14.96 +/- 1.02 0.009% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 14.89 +/- 0.48 0.008% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 16.45 +/- 0.84 0.005% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 15.55 +/- 0.31 0.006% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.88, 0.57, 23.00 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 243.3: * O T HB3 LEU 63 - QD2 LEU 63 2.41 +/- 0.40 93.675% * 99.7424% (1.00 10.00 5.95 243.32) = 99.997% kept QD1 LEU 123 - QD2 LEU 63 4.53 +/- 0.54 3.487% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - QD2 LEU 63 4.94 +/- 0.74 1.836% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD2 LEU 63 7.84 +/- 1.10 0.915% * 0.0685% (0.69 1.00 0.02 0.02) = 0.001% QD1 LEU 71 - QD2 LEU 63 9.07 +/- 0.98 0.065% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 10.69 +/- 0.32 0.022% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.07 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.73, residual support = 243.3: * O T HG LEU 63 - QD2 LEU 63 2.11 +/- 0.02 99.258% * 99.6738% (1.00 10.00 5.73 243.32) = 99.999% kept T QG1 VAL 107 - QD2 LEU 63 4.89 +/- 0.43 0.736% * 0.1538% (0.15 10.00 0.02 0.02) = 0.001% HG3 LYS+ 112 - QD2 LEU 63 11.00 +/- 0.90 0.006% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD2 LEU 63 16.25 +/- 0.65 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 673 (0.58, 0.57, 23.00 ppm): 1 diagonal assignment: QD2 LEU 63 - QD2 LEU 63 (0.57) kept Reference assignment not found: QD1 LEU 63 - QD2 LEU 63 Peak 674 (0.57, 0.57, 23.00 ppm): 1 diagonal assignment: * QD2 LEU 63 - QD2 LEU 63 (1.00) kept Peak 675 (2.84, 2.84, 53.98 ppm): 1 diagonal assignment: * HA ALA 64 - HA ALA 64 (1.00) kept Peak 676 (0.40, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 19.9: * O T QB ALA 64 - HA ALA 64 2.13 +/- 0.01 100.000% * 99.9825% (1.00 10.00 2.00 19.87) = 100.000% kept QB ALA 47 - HA ALA 64 17.12 +/- 0.46 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.84, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 2.05, residual support = 21.9: * O T HA ALA 64 - QB ALA 64 2.13 +/- 0.01 78.062% * 72.6945% (1.00 10.00 2.00 19.87) = 90.459% kept T HB2 PHE 72 - QB ALA 64 2.70 +/- 0.30 21.937% * 27.2831% (0.38 10.00 2.47 40.69) = 9.541% kept HB3 ASN 35 - QB ALA 64 15.40 +/- 0.64 0.001% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.40, 0.40, 18.57 ppm): 1 diagonal assignment: * QB ALA 64 - QB ALA 64 (1.00) kept Peak 679 (3.96, 3.96, 58.29 ppm): 2 diagonal assignments: * HA LYS+ 65 - HA LYS+ 65 (0.85) kept HA LYS+ 121 - HA LYS+ 121 (0.06) kept Peak 680 (1.80, 3.96, 58.29 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.52, residual support = 163.4: * O T QB LYS+ 65 - HA LYS+ 65 2.44 +/- 0.10 98.295% * 99.3780% (0.92 10.00 6.52 163.36) = 99.999% kept QB LYS+ 66 - HA LYS+ 65 5.41 +/- 0.12 0.861% * 0.0563% (0.52 1.00 0.02 27.88) = 0.000% HB3 GLN 17 - HA LYS+ 65 6.12 +/- 1.05 0.785% * 0.0603% (0.56 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.53 +/- 0.51 0.006% * 0.0992% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 13.74 +/- 0.65 0.003% * 0.1121% (0.10 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 9.30 +/- 1.00 0.041% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 18.53 +/- 1.03 0.001% * 0.0830% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 16.62 +/- 0.65 0.001% * 0.0373% (0.35 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 14.09 +/- 0.74 0.003% * 0.0110% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 20.99 +/- 1.21 0.000% * 0.0974% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 17.22 +/- 0.93 0.001% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 21.28 +/- 0.67 0.000% * 0.0248% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 16.47 +/- 1.14 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 18.90 +/- 0.51 0.000% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 15.76 +/- 0.87 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 21.00 +/- 0.98 0.000% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.50, 3.96, 58.29 ppm): 20 chemical-shift based assignments, quality = 0.882, support = 5.4, residual support = 168.7: * O T HG2 LYS+ 65 - HA LYS+ 65 2.73 +/- 0.55 46.726% * 53.0514% (0.92 10.00 5.27 163.36) = 94.385% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.70 +/- 0.23 43.781% * 1.4928% (0.03 10.00 8.25 319.14) = 2.489% kept T HD2 LYS+ 121 - HA LYS+ 121 3.65 +/- 0.32 8.643% * 5.9339% (0.10 10.00 7.53 319.14) = 1.953% kept T QD LYS+ 66 - HA LYS+ 65 5.63 +/- 0.58 0.800% * 38.5232% (0.67 10.00 5.50 27.88) = 1.174% kept T QD LYS+ 66 - HA LYS+ 121 10.65 +/- 1.10 0.015% * 0.0435% (0.08 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.43 +/- 1.67 0.001% * 0.5258% (0.91 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.77 +/- 1.03 0.003% * 0.0819% (0.14 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.54 +/- 0.63 0.005% * 0.0443% (0.77 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.62 +/- 1.00 0.001% * 0.1323% (0.23 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 14.98 +/- 0.61 0.002% * 0.0526% (0.91 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 16.84 +/- 1.15 0.001% * 0.0599% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.92 +/- 1.25 0.004% * 0.0118% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.95 +/- 0.90 0.011% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.97 +/- 1.06 0.001% * 0.0132% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 12.55 +/- 1.24 0.005% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.10 +/- 0.90 0.000% * 0.0092% (0.02 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.31 +/- 0.49 0.002% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.62 +/- 0.46 0.000% * 0.0093% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.02 +/- 0.79 0.000% * 0.0050% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.09 +/- 0.84 0.000% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 683 (1.38, 3.96, 58.29 ppm): 28 chemical-shift based assignments, quality = 0.917, support = 5.24, residual support = 162.3: * O T HG3 LYS+ 65 - HA LYS+ 65 2.97 +/- 0.67 77.755% * 94.0974% (0.92 10.00 5.27 163.36) = 99.370% kept T HD3 LYS+ 121 - HA LYS+ 121 4.01 +/- 0.56 22.064% * 2.1015% (0.02 10.00 6.73 319.14) = 0.630% T HG3 LYS+ 33 - HA LYS+ 65 16.39 +/- 1.15 0.005% * 0.9326% (0.91 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 10.96 +/- 0.49 0.044% * 0.0941% (0.92 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 12.13 +/- 0.71 0.025% * 0.0921% (0.09 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 13.62 +/- 1.90 0.018% * 0.0683% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.64 +/- 0.63 0.013% * 0.0933% (0.91 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 19.88 +/- 0.77 0.001% * 0.8162% (0.80 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.47 +/- 2.15 0.005% * 0.1862% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 17.20 +/- 1.75 0.005% * 0.1041% (0.10 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.15 +/- 1.05 0.003% * 0.1062% (0.10 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 24.87 +/- 1.51 0.000% * 0.9223% (0.90 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.74 +/- 0.57 0.012% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.85 +/- 0.69 0.003% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 14.03 +/- 1.01 0.012% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 19.49 +/- 0.63 0.001% * 0.0890% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 16.91 +/- 0.72 0.003% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.08 +/- 1.99 0.001% * 0.1052% (0.10 10.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 14.25 +/- 0.90 0.011% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 17.80 +/- 0.87 0.003% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 16.08 +/- 0.75 0.004% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 21.32 +/- 0.46 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 15.36 +/- 1.18 0.007% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 21.16 +/- 1.03 0.001% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 17.96 +/- 0.43 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.48 +/- 1.62 0.000% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 22.52 +/- 0.64 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.31 +/- 0.69 0.001% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.07 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.803, support = 5.27, residual support = 186.3: * T QD LYS+ 65 - HA LYS+ 65 3.20 +/- 0.49 38.568% * 86.8789% (0.92 10.00 4.75 163.36) = 85.276% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.91 +/- 0.04 59.131% * 9.7826% (0.10 10.00 8.32 319.14) = 14.722% kept T HB2 LEU 123 - HA LYS+ 121 5.11 +/- 0.44 2.247% * 0.0334% (0.04 10.00 0.02 2.47) = 0.002% T HB2 LYS+ 121 - HA LYS+ 65 15.37 +/- 0.76 0.003% * 0.8669% (0.92 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 13.74 +/- 0.91 0.005% * 0.2964% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.84 +/- 0.51 0.023% * 0.0242% (0.26 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.56 +/- 0.81 0.001% * 0.8020% (0.85 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 13.08 +/- 1.17 0.008% * 0.0492% (0.52 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 15.78 +/- 0.71 0.002% * 0.0980% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 15.60 +/- 1.38 0.003% * 0.0555% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.72 +/- 1.29 0.000% * 0.4919% (0.52 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 18.96 +/- 1.26 0.001% * 0.0905% (0.10 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.06 +/- 0.44 0.000% * 0.2166% (0.23 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.84 +/- 0.67 0.002% * 0.0244% (0.03 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 23.07 +/- 0.60 0.000% * 0.1340% (0.14 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 18.71 +/- 0.96 0.001% * 0.0326% (0.35 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 16.54 +/- 0.67 0.002% * 0.0151% (0.02 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 22.95 +/- 0.54 0.000% * 0.0861% (0.91 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.42 +/- 0.12 0.002% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.67 +/- 0.97 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.32 +/- 0.47 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 25.82 +/- 0.88 0.000% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.93, 3.96, 58.29 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 163.4: * T QE LYS+ 65 - HA LYS+ 65 4.16 +/- 0.58 99.846% * 97.2340% (0.92 10.00 4.75 163.36) = 99.999% kept T QE LYS+ 33 - HA LYS+ 65 14.72 +/- 1.96 0.089% * 0.8720% (0.83 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA LYS+ 65 21.20 +/- 0.82 0.007% * 0.5898% (0.56 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 23.10 +/- 0.53 0.004% * 0.9384% (0.89 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 16.66 +/- 1.16 0.033% * 0.1097% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 21.96 +/- 2.23 0.007% * 0.0984% (0.09 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 25.01 +/- 0.47 0.003% * 0.0898% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 24.37 +/- 0.58 0.003% * 0.0365% (0.35 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 23.39 +/- 1.54 0.004% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 24.86 +/- 0.74 0.003% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 28.14 +/- 1.16 0.001% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 29.81 +/- 0.64 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.27 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 = 6.52, residual support = 163.4: * O T HA LYS+ 65 - QB LYS+ 65 2.44 +/- 0.10 98.385% * 98.7802% (0.92 10.00 6.52 163.36) = 99.998% kept HA2 GLY 16 - QB LYS+ 65 6.03 +/- 1.02 1.592% * 0.1033% (0.97 1.00 0.02 0.02) = 0.002% T HA LYS+ 121 - QB LYS+ 65 13.74 +/- 0.65 0.003% * 0.6058% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 65 11.07 +/- 0.71 0.013% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 13.95 +/- 0.50 0.003% * 0.0267% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 17.11 +/- 0.25 0.001% * 0.0692% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 19.53 +/- 0.49 0.000% * 0.0818% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 18.90 +/- 0.99 0.000% * 0.0521% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 18.66 +/- 1.00 0.001% * 0.0365% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 23.87 +/- 0.39 0.000% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 20.52 +/- 0.51 0.000% * 0.0212% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 25.36 +/- 0.32 0.000% * 0.0187% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.80, 1.80, 33.13 ppm): 1 diagonal assignment: * QB LYS+ 65 - QB LYS+ 65 (1.00) kept Peak 689 (1.50, 1.80, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 5.68, residual support = 153.7: * O T HG2 LYS+ 65 - QB LYS+ 65 2.41 +/- 0.14 90.411% * 57.5064% (1.00 10.00 5.70 163.36) = 92.869% kept T QD LYS+ 66 - QB LYS+ 65 3.98 +/- 0.72 9.560% * 41.7582% (0.73 10.00 5.34 27.88) = 7.131% kept T HD2 LYS+ 121 - QB LYS+ 65 13.85 +/- 1.32 0.003% * 0.5700% (0.99 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 65 11.58 +/- 0.54 0.008% * 0.0480% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 14.46 +/- 0.42 0.002% * 0.0570% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 12.73 +/- 0.83 0.005% * 0.0128% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 12.17 +/- 0.81 0.006% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 13.42 +/- 0.70 0.003% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 16.63 +/- 0.56 0.001% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 17.04 +/- 0.40 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 = 5.29, residual support = 163.4: * O T QD LYS+ 65 - QB LYS+ 65 2.10 +/- 0.09 99.965% * 97.4795% (1.00 10.00 5.29 163.36) = 100.000% kept QB ALA 57 - QB LYS+ 65 8.53 +/- 0.32 0.024% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 15.70 +/- 0.77 0.001% * 0.3659% (0.38 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 11.78 +/- 0.94 0.004% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 12.98 +/- 0.57 0.002% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 18.95 +/- 0.56 0.000% * 0.8998% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 11.40 +/- 0.77 0.005% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 20.89 +/- 0.94 0.000% * 0.5519% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 19.99 +/- 0.48 0.000% * 0.2431% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 19.04 +/- 0.66 0.000% * 0.1504% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 21.09 +/- 0.59 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 = 5.29, residual support = 163.4: * T QE LYS+ 65 - QB LYS+ 65 3.15 +/- 0.52 99.978% * 98.8300% (1.00 10.00 5.29 163.36) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 14.98 +/- 1.69 0.017% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.10 +/- 0.39 0.001% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 20.64 +/- 0.71 0.002% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 22.88 +/- 0.36 0.001% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 21.74 +/- 0.47 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 700 (3.96, 1.50, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 5.27, residual support = 163.4: * O T HA LYS+ 65 - HG2 LYS+ 65 2.73 +/- 0.55 97.300% * 97.8884% (0.92 10.00 5.27 163.36) = 99.997% kept HA2 GLY 16 - HG2 LYS+ 65 6.03 +/- 1.43 2.667% * 0.1023% (0.97 1.00 0.02 0.02) = 0.003% T HA ALA 120 - HG2 LYS+ 65 14.12 +/- 1.27 0.019% * 1.0031% (0.95 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 16.84 +/- 1.15 0.005% * 0.6004% (0.57 10.00 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 16.77 +/- 0.99 0.004% * 0.0264% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 19.00 +/- 0.99 0.001% * 0.0686% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 20.98 +/- 1.26 0.001% * 0.0810% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 20.73 +/- 1.78 0.001% * 0.0516% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 20.60 +/- 1.77 0.001% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 26.06 +/- 0.89 0.000% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 22.27 +/- 1.19 0.000% * 0.0210% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 27.90 +/- 1.07 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 701 (1.80, 1.50, 25.13 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 5.69, residual support = 162.9: * O T QB LYS+ 65 - HG2 LYS+ 65 2.41 +/- 0.14 98.137% * 63.6862% (1.00 10.00 5.70 163.36) = 99.717% kept T QB LYS+ 66 - HG2 LYS+ 65 6.36 +/- 0.78 0.491% * 36.0562% (0.57 10.00 4.40 27.88) = 0.282% HB3 GLN 17 - HG2 LYS+ 65 6.03 +/- 1.59 1.366% * 0.0386% (0.61 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - HG2 LYS+ 65 13.77 +/- 0.88 0.003% * 0.0635% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 17.22 +/- 1.57 0.001% * 0.0532% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 17.69 +/- 0.87 0.001% * 0.0239% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 22.03 +/- 1.09 0.000% * 0.0624% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 21.99 +/- 1.01 0.000% * 0.0159% (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 703 (1.50, 1.50, 25.13 ppm): 1 diagonal assignment: * HG2 LYS+ 65 - HG2 LYS+ 65 (1.00) kept Peak 705 (1.66, 1.50, 25.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 163.4: * O T QD LYS+ 65 - HG2 LYS+ 65 2.31 +/- 0.09 99.958% * 96.4735% (1.00 10.00 4.44 163.36) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 65 12.28 +/- 1.61 0.006% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 15.83 +/- 1.08 0.001% * 0.9626% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 65 9.23 +/- 1.08 0.031% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 21.32 +/- 0.96 0.000% * 0.8906% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 14.53 +/- 1.26 0.002% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 23.68 +/- 1.45 0.000% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 23.09 +/- 1.06 0.000% * 0.2406% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 17.30 +/- 1.55 0.001% * 0.0362% (0.38 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 22.02 +/- 1.13 0.000% * 0.1489% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 22.71 +/- 1.06 0.000% * 0.0956% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 706 (2.93, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 163.4: * O T QE LYS+ 65 - HG2 LYS+ 65 2.63 +/- 0.23 99.996% * 98.8300% (1.00 10.00 4.44 163.36) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 16.03 +/- 2.34 0.003% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 23.71 +/- 1.31 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 22.63 +/- 1.12 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 24.99 +/- 1.03 0.000% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 23.22 +/- 1.25 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 707 (3.96, 1.66, 29.54 ppm): 60 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 163.4: * T HA LYS+ 65 - QD LYS+ 65 3.20 +/- 0.49 93.340% * 96.9449% (0.92 10.00 4.75 163.36) = 99.994% kept HA2 GLY 16 - QD LYS+ 65 5.74 +/- 1.11 5.330% * 0.1014% (0.97 1.00 0.02 0.02) = 0.006% T HA LYS+ 121 - QD LYS+ 65 15.78 +/- 0.71 0.009% * 0.5946% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 12.98 +/- 0.77 0.032% * 0.0993% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 111 8.69 +/- 0.56 0.309% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 8.39 +/- 0.61 0.452% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 15.60 +/- 1.38 0.011% * 0.1503% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 16.84 +/- 0.67 0.006% * 0.1472% (0.14 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 12.96 +/- 1.62 0.073% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 16.54 +/- 0.67 0.007% * 0.0911% (0.09 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 12.35 +/- 1.57 0.103% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 13.00 +/- 0.40 0.028% * 0.0168% (0.16 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 10.19 +/- 0.39 0.124% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 19.56 +/- 0.81 0.002% * 0.1771% (0.17 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 18.96 +/- 1.26 0.003% * 0.1086% (0.10 10.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 13.06 +/- 0.62 0.029% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 15.67 +/- 0.62 0.011% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 22.72 +/- 1.29 0.001% * 0.2450% (0.23 10.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 18.60 +/- 0.92 0.004% * 0.0679% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 19.82 +/- 1.15 0.003% * 0.0803% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 15.64 +/- 1.48 0.015% * 0.0127% (0.12 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 24.06 +/- 0.44 0.001% * 0.2400% (0.23 10.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 19.40 +/- 1.45 0.003% * 0.0511% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 14.85 +/- 1.33 0.019% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 16.00 +/- 1.23 0.009% * 0.0172% (0.16 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 17.14 +/- 1.16 0.006% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 23.07 +/- 0.60 0.001% * 0.1485% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 17.17 +/- 0.51 0.005% * 0.0246% (0.23 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 19.51 +/- 1.46 0.003% * 0.0358% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 16.49 +/- 0.62 0.007% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 19.39 +/- 1.28 0.003% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 18.50 +/- 1.39 0.004% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 15.09 +/- 1.04 0.012% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 24.80 +/- 0.92 0.001% * 0.1014% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 19.65 +/- 1.14 0.003% * 0.0199% (0.19 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 16.45 +/- 1.34 0.008% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 19.25 +/- 1.22 0.003% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 22.11 +/- 0.71 0.001% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 21.29 +/- 1.20 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 21.25 +/- 1.32 0.001% * 0.0181% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 17.62 +/- 1.39 0.005% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 23.60 +/- 1.24 0.001% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 22.75 +/- 0.81 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 22.48 +/- 0.77 0.001% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 22.49 +/- 0.32 0.001% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 25.23 +/- 1.11 0.001% * 0.0203% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 20.36 +/- 0.73 0.002% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 26.62 +/- 1.08 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 27.75 +/- 0.84 0.000% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 31.87 +/- 0.66 0.000% * 0.0515% (0.05 10.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 21.76 +/- 0.74 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 26.83 +/- 0.93 0.000% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 20.90 +/- 0.85 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 25.79 +/- 1.37 0.000% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 28.63 +/- 0.48 0.000% * 0.0147% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 28.68 +/- 1.19 0.000% * 0.0129% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 25.49 +/- 0.77 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 31.17 +/- 1.11 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 33.19 +/- 0.52 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 31.79 +/- 0.54 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.07 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.887, support = 5.21, residual support = 162.8: * O T QB LYS+ 65 - QD LYS+ 65 2.10 +/- 0.09 55.920% * 77.3143% (1.00 10.00 5.29 163.36) = 85.022% kept O T QB LYS+ 102 - QD LYS+ 102 2.29 +/- 0.34 39.754% * 19.1545% (0.25 10.00 4.75 159.81) = 14.975% kept HB3 GLN 17 - QD LYS+ 65 6.05 +/- 1.68 3.965% * 0.0469% (0.61 1.00 0.02 0.02) = 0.004% QB LYS+ 66 - QD LYS+ 65 6.22 +/- 0.36 0.086% * 0.0438% (0.57 1.00 0.02 27.88) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.02 +/- 1.07 0.245% * 0.0049% (0.06 1.00 0.02 22.58) = 0.000% T QB LYS+ 102 - QD LYS+ 38 10.42 +/- 1.48 0.006% * 0.1384% (0.18 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 10.02 +/- 0.84 0.005% * 0.0989% (0.13 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 10.03 +/- 1.10 0.006% * 0.0733% (0.09 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 16.69 +/- 1.56 0.000% * 0.6458% (0.84 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 38 10.85 +/- 0.26 0.003% * 0.0530% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.81 +/- 1.01 0.001% * 0.0771% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 10.60 +/- 0.80 0.004% * 0.0160% (0.21 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 17.38 +/- 0.95 0.000% * 0.2902% (0.38 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.95 +/- 1.08 0.000% * 0.7578% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 11.40 +/- 0.33 0.002% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 18.95 +/- 0.56 0.000% * 0.1412% (0.18 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 19.99 +/- 0.48 0.000% * 0.1914% (0.25 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 14.30 +/- 0.88 0.001% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.89 +/- 0.94 0.000% * 0.1954% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.04 +/- 0.66 0.000% * 0.1184% (0.15 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.42 +/- 1.24 0.000% * 0.1632% (0.21 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 21.56 +/- 0.80 0.000% * 0.1161% (0.15 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 14.22 +/- 0.68 0.001% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 16.59 +/- 0.88 0.000% * 0.0080% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.93 +/- 1.13 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 26.73 +/- 0.46 0.000% * 0.1180% (0.15 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 23.24 +/- 0.51 0.000% * 0.0445% (0.06 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 18.66 +/- 0.70 0.000% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.26 +/- 0.86 0.000% * 0.0193% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 21.16 +/- 0.97 0.000% * 0.0188% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.88 +/- 0.97 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 20.69 +/- 0.98 0.000% * 0.0086% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 24.93 +/- 0.49 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 20.07 +/- 0.76 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.39 +/- 1.10 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 24.58 +/- 0.49 0.000% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 23.28 +/- 0.63 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 20.45 +/- 0.55 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 26.40 +/- 0.87 0.000% * 0.0116% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 25.43 +/- 0.98 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.992, support = 4.4, residual support = 162.0: * O T HG2 LYS+ 65 - QD LYS+ 65 2.31 +/- 0.09 87.107% * 56.2251% (1.00 10.00 4.44 163.36) = 99.156% kept T QD LYS+ 66 - QD LYS+ 65 5.47 +/- 0.97 1.020% * 40.8278% (0.73 10.00 4.21 27.88) = 0.843% O HB3 LYS+ 111 - HD3 LYS+ 111 3.81 +/- 0.16 4.475% * 0.0024% (0.04 1.00 0.02 313.71) = 0.000% O HB3 LYS+ 111 - HD2 LYS+ 111 3.56 +/- 0.27 7.175% * 0.0015% (0.03 1.00 0.02 313.71) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 12.08 +/- 1.13 0.005% * 0.4696% (0.84 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 102 7.14 +/- 1.01 0.163% * 0.0035% (0.06 1.00 0.02 0.12) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 15.92 +/- 1.35 0.001% * 0.5573% (0.99 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 12.94 +/- 1.47 0.004% * 0.0868% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 13.87 +/- 1.07 0.002% * 0.1380% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 15.45 +/- 1.58 0.001% * 0.1409% (0.25 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 15.52 +/- 0.78 0.001% * 0.1402% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 14.64 +/- 1.18 0.002% * 0.0557% (0.99 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 14.04 +/- 1.24 0.002% * 0.0354% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.72 +/- 0.60 0.017% * 0.0023% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 15.59 +/- 0.76 0.001% * 0.0347% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 19.49 +/- 1.23 0.000% * 0.1011% (0.18 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 18.40 +/- 0.96 0.000% * 0.0746% (0.13 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 20.09 +/- 1.57 0.000% * 0.1018% (0.18 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 20.07 +/- 1.13 0.000% * 0.1032% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.30 +/- 1.16 0.002% * 0.0125% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 13.61 +/- 1.32 0.003% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 11.97 +/- 1.38 0.006% * 0.0032% (0.06 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 21.42 +/- 0.76 0.000% * 0.1163% (0.21 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.32 +/- 0.96 0.000% * 0.1027% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 11.64 +/- 0.42 0.006% * 0.0026% (0.05 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 21.19 +/- 0.45 0.000% * 0.0858% (0.15 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 23.09 +/- 1.06 0.000% * 0.1392% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 23.68 +/- 1.45 0.000% * 0.1421% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 22.02 +/- 1.13 0.000% * 0.0861% (0.15 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 18.15 +/- 1.12 0.000% * 0.0256% (0.05 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.90 +/- 0.21 0.001% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 18.47 +/- 0.76 0.000% * 0.0215% (0.04 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 17.54 +/- 0.79 0.000% * 0.0141% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 18.50 +/- 0.97 0.000% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 20.74 +/- 1.05 0.000% * 0.0219% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 18.74 +/- 0.79 0.000% * 0.0098% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 18.61 +/- 1.48 0.000% * 0.0063% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 15.37 +/- 0.54 0.001% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 20.97 +/- 0.92 0.000% * 0.0119% (0.21 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 22.57 +/- 0.56 0.000% * 0.0158% (0.03 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 20.74 +/- 0.83 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 23.86 +/- 0.50 0.000% * 0.0138% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 23.53 +/- 0.61 0.000% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 19.77 +/- 1.79 0.000% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 20.75 +/- 0.78 0.000% * 0.0035% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 17.81 +/- 0.88 0.000% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 20.87 +/- 0.50 0.000% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 23.69 +/- 0.80 0.000% * 0.0031% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 23.43 +/- 0.67 0.000% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 26.91 +/- 0.87 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 712 (1.66, 1.66, 29.54 ppm): 5 diagonal assignments: * QD LYS+ 65 - QD LYS+ 65 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.17) kept QD LYS+ 102 - QD LYS+ 102 (0.14) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.06) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 713 (2.93, 1.66, 29.54 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 163.4: * O T QE LYS+ 65 - QD LYS+ 65 2.12 +/- 0.02 99.930% * 97.0780% (1.00 10.00 4.00 163.36) = 100.000% kept T QE LYS+ 33 - QD LYS+ 38 10.45 +/- 1.24 0.011% * 0.1590% (0.16 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 15.25 +/- 1.93 0.001% * 0.8706% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 38 7.62 +/- 0.61 0.054% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 17.35 +/- 0.96 0.000% * 0.2201% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 13.12 +/- 0.97 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.45 +/- 1.23 0.000% * 0.2403% (0.25 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 14.78 +/- 1.24 0.001% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 20.70 +/- 0.93 0.000% * 0.1773% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 20.43 +/- 1.33 0.000% * 0.1487% (0.15 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.96 +/- 1.21 0.000% * 0.2454% (0.25 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 16.21 +/- 0.71 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 17.93 +/- 1.20 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 22.70 +/- 1.29 0.000% * 0.0937% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 21.58 +/- 1.15 0.000% * 0.0589% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 24.07 +/- 1.11 0.000% * 0.0896% (0.92 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 29.41 +/- 1.17 0.000% * 0.2155% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 22.15 +/- 1.14 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 29.03 +/- 1.15 0.000% * 0.1334% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 20.55 +/- 0.90 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 22.88 +/- 0.61 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 23.20 +/- 0.68 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 23.41 +/- 1.02 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 23.12 +/- 1.16 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 25.59 +/- 1.30 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 31.42 +/- 0.50 0.000% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 31.53 +/- 1.11 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 31.35 +/- 0.56 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 28.95 +/- 0.59 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 31.50 +/- 1.02 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 721 (3.96, 2.93, 42.22 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 163.3: * T HA LYS+ 65 - QE LYS+ 65 4.16 +/- 0.58 78.137% * 97.3939% (0.92 10.00 4.75 163.36) = 99.970% kept HA2 GLY 16 - QE LYS+ 65 6.23 +/- 1.21 12.379% * 0.1018% (0.97 1.00 0.02 0.02) = 0.017% T HA GLN 32 - QE LYS+ 33 6.91 +/- 1.23 8.863% * 0.1073% (0.10 10.00 0.02 12.43) = 0.012% T HA LYS+ 65 - QE LYS+ 33 14.72 +/- 1.96 0.070% * 0.5007% (0.47 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QE LYS+ 33 12.18 +/- 2.11 0.299% * 0.0523% (0.50 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 16.66 +/- 1.16 0.026% * 0.5973% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 65 13.88 +/- 1.37 0.093% * 0.0998% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 21.96 +/- 2.23 0.005% * 0.3071% (0.29 10.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 18.86 +/- 1.26 0.012% * 0.0806% (0.76 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 21.50 +/- 1.19 0.005% * 0.2088% (0.20 10.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 18.30 +/- 0.90 0.014% * 0.0683% (0.65 1.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 16.05 +/- 1.15 0.034% * 0.0263% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 18.41 +/- 1.57 0.015% * 0.0514% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 18.69 +/- 1.67 0.014% * 0.0360% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 20.03 +/- 1.24 0.007% * 0.0523% (0.50 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 20.24 +/- 0.88 0.007% * 0.0351% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 22.51 +/- 2.39 0.005% * 0.0513% (0.49 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 24.38 +/- 0.88 0.002% * 0.1018% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 22.50 +/- 1.07 0.004% * 0.0414% (0.39 1.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 23.07 +/- 1.58 0.004% * 0.0135% (0.13 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 27.74 +/- 1.34 0.001% * 0.0264% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 26.21 +/- 0.96 0.002% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 26.59 +/- 1.77 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 23.51 +/- 1.07 0.003% * 0.0095% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.06 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.29, residual support = 163.3: * T QB LYS+ 65 - QE LYS+ 65 3.15 +/- 0.52 83.630% * 98.8024% (1.00 10.00 5.29 163.36) = 99.988% kept HB3 GLN 17 - QE LYS+ 65 5.58 +/- 1.67 14.829% * 0.0599% (0.61 1.00 0.02 0.02) = 0.011% HB2 LEU 71 - QE LYS+ 33 7.69 +/- 1.10 0.772% * 0.0507% (0.51 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 65 7.20 +/- 0.80 0.609% * 0.0559% (0.57 1.00 0.02 27.88) = 0.000% T QB LYS+ 65 - QE LYS+ 33 14.98 +/- 1.69 0.013% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 14.16 +/- 0.99 0.013% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 12.86 +/- 1.51 0.038% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 33 10.95 +/- 0.82 0.057% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 16.11 +/- 1.40 0.007% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 15.09 +/- 2.15 0.016% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 16.24 +/- 1.23 0.006% * 0.0498% (0.50 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 17.76 +/- 1.00 0.003% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 21.51 +/- 1.01 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 17.00 +/- 0.61 0.004% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 23.14 +/- 1.31 0.001% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 21.59 +/- 1.06 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.03 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 163.4: * O T HG2 LYS+ 65 - QE LYS+ 65 2.63 +/- 0.23 98.423% * 98.8048% (1.00 10.00 4.44 163.36) = 99.999% kept QD LYS+ 66 - QE LYS+ 65 6.45 +/- 1.29 1.333% * 0.0717% (0.73 1.00 0.02 27.88) = 0.001% QG2 THR 26 - QE LYS+ 33 8.36 +/- 1.30 0.151% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 16.03 +/- 2.34 0.003% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 65 11.40 +/- 1.12 0.020% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 14.24 +/- 1.28 0.005% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 11.27 +/- 1.58 0.027% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 14.03 +/- 1.34 0.006% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 12.22 +/- 1.56 0.015% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 16.58 +/- 1.48 0.002% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 16.58 +/- 2.12 0.003% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 15.06 +/- 1.33 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 16.28 +/- 1.22 0.002% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 16.06 +/- 1.13 0.002% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 22.31 +/- 2.18 0.000% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 19.16 +/- 0.99 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 16.54 +/- 1.41 0.002% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 18.61 +/- 1.14 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 20.71 +/- 2.26 0.001% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 26.26 +/- 1.43 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.66, 2.93, 42.22 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 163.4: * O T QD LYS+ 65 - QE LYS+ 65 2.12 +/- 0.02 99.936% * 96.2302% (1.00 10.00 4.00 163.36) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 10.45 +/- 1.24 0.011% * 0.4567% (0.47 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 8.17 +/- 1.12 0.043% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 15.25 +/- 1.93 0.001% * 0.4947% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.97 +/- 1.39 0.004% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 20.70 +/- 0.93 0.000% * 0.8883% (0.92 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 17.35 +/- 0.96 0.000% * 0.2801% (0.29 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 15.77 +/- 1.10 0.001% * 0.0960% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 14.30 +/- 1.34 0.001% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.96 +/- 1.21 0.000% * 0.5448% (0.57 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.23 +/- 1.49 0.001% * 0.0280% (0.29 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.45 +/- 1.23 0.000% * 0.2400% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 16.67 +/- 1.38 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 16.07 +/- 1.37 0.001% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 20.43 +/- 1.33 0.000% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 21.49 +/- 1.04 0.000% * 0.0954% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 21.34 +/- 1.94 0.000% * 0.0494% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 17.84 +/- 1.16 0.000% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 29.41 +/- 1.17 0.000% * 0.1234% (0.13 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 22.11 +/- 2.53 0.000% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 23.04 +/- 1.29 0.000% * 0.0186% (0.19 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 29.03 +/- 1.15 0.000% * 0.0763% (0.08 10.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 114.7: * O T QB LYS+ 66 - HA LYS+ 66 2.41 +/- 0.06 95.888% * 98.9428% (1.00 10.00 4.99 114.74) = 99.998% kept QB LYS+ 65 - HA LYS+ 66 4.11 +/- 0.20 4.019% * 0.0560% (0.57 1.00 0.02 27.88) = 0.002% HG LEU 123 - HA LYS+ 66 8.25 +/- 1.09 0.089% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.89 +/- 0.31 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 22.29 +/- 1.04 0.000% * 0.5602% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 17.14 +/- 0.30 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 19.76 +/- 0.76 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 19.95 +/- 1.18 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 20.98 +/- 0.56 0.000% * 0.0826% (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 731 (1.44, 4.07, 57.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.38, residual support = 114.7: * O T QG LYS+ 66 - HA LYS+ 66 2.54 +/- 0.30 98.185% * 98.9829% (1.00 10.00 4.39 114.74) = 99.997% kept T HG LEU 67 - HA LYS+ 66 6.25 +/- 0.83 0.552% * 0.3715% (0.38 10.00 0.02 10.47) = 0.002% HB3 LEU 67 - HA LYS+ 66 5.91 +/- 0.67 1.145% * 0.0936% (0.95 1.00 0.02 10.47) = 0.001% QB ALA 61 - HA LYS+ 66 8.24 +/- 0.32 0.100% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 12.79 +/- 0.74 0.007% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 15.32 +/- 0.34 0.002% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 13.91 +/- 0.99 0.004% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 14.97 +/- 1.01 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 16.77 +/- 0.60 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 23.18 +/- 1.69 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 24.56 +/- 1.13 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 25.53 +/- 0.97 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 114.7: * T QD LYS+ 66 - HA LYS+ 66 2.45 +/- 0.38 96.627% * 98.7926% (1.00 10.00 4.43 114.74) = 99.997% kept HG2 LYS+ 65 - HA LYS+ 66 6.21 +/- 0.88 3.349% * 0.0717% (0.73 1.00 0.02 27.88) = 0.003% T HD2 LYS+ 121 - HA LYS+ 66 13.72 +/- 1.70 0.008% * 0.7911% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA LYS+ 66 12.87 +/- 1.30 0.010% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 16.62 +/- 0.90 0.002% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 16.57 +/- 0.87 0.001% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 15.88 +/- 0.62 0.002% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 17.79 +/- 0.75 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 19.98 +/- 0.76 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 3.89, residual support = 114.7: * T QE LYS+ 66 - HA LYS+ 66 3.96 +/- 0.30 99.518% * 99.6609% (1.00 10.00 3.89 114.74) = 100.000% kept HB2 ASN 69 - HA LYS+ 66 9.98 +/- 0.61 0.476% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 24.15 +/- 0.54 0.002% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HA LYS+ 66 22.44 +/- 0.83 0.004% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 114.7: * O T HA LYS+ 66 - QB LYS+ 66 2.41 +/- 0.06 99.880% * 99.9488% (1.00 10.00 4.99 114.74) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 7.71 +/- 0.86 0.120% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 20.01 +/- 0.98 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 24.93 +/- 0.82 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.993, support = 4.38, residual support = 113.6: * O T QG LYS+ 66 - QB LYS+ 66 2.06 +/- 0.00 96.525% * 71.9610% (1.00 10.00 4.38 114.74) = 98.909% kept T HG LEU 67 - QB LYS+ 66 4.99 +/- 1.31 2.835% * 27.0078% (0.38 10.00 3.95 10.47) = 1.090% kept HB3 LEU 67 - QB LYS+ 66 5.05 +/- 0.47 0.562% * 0.0681% (0.95 1.00 0.02 10.47) = 0.001% QB ALA 61 - QB LYS+ 66 7.08 +/- 0.37 0.061% * 0.0601% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 10.15 +/- 0.61 0.007% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 10.37 +/- 0.94 0.007% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 19.12 +/- 1.53 0.000% * 0.6242% (0.87 10.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 13.07 +/- 0.42 0.001% * 0.0681% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 13.50 +/- 0.65 0.001% * 0.0436% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 13.71 +/- 0.84 0.001% * 0.0379% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 21.05 +/- 1.16 0.000% * 0.0466% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 21.79 +/- 0.99 0.000% * 0.0126% (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 738 (1.51, 1.82, 33.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 114.7: * O T QD LYS+ 66 - QB LYS+ 66 2.28 +/- 0.15 99.559% * 98.1588% (1.00 10.00 4.42 114.74) = 99.997% kept T HG2 LYS+ 65 - QB LYS+ 66 6.36 +/- 0.78 0.373% * 0.7128% (0.73 10.00 0.02 27.88) = 0.003% T HD2 LYS+ 121 - QB LYS+ 66 10.00 +/- 1.49 0.026% * 0.7860% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 66 9.28 +/- 1.10 0.032% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 13.15 +/- 0.67 0.003% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 13.81 +/- 0.81 0.002% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.57 +/- 0.61 0.003% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 15.70 +/- 0.62 0.001% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 15.70 +/- 0.82 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 739 (2.87, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 114.7: * T QE LYS+ 66 - QB LYS+ 66 3.12 +/- 0.63 99.772% * 99.6609% (1.00 10.00 3.86 114.74) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.20 +/- 0.47 0.224% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 20.76 +/- 0.45 0.002% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 19.61 +/- 0.88 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.07, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 114.7: * O T HA LYS+ 66 - QG LYS+ 66 2.54 +/- 0.30 95.942% * 99.8680% (1.00 10.00 4.39 114.74) = 100.000% kept T HA LYS+ 66 - HG LEU 67 6.25 +/- 0.83 0.543% * 0.0769% (0.08 10.00 0.02 10.47) = 0.000% HA1 GLY 16 - HG LEU 67 7.85 +/- 2.44 3.356% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 8.13 +/- 0.96 0.158% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 21.49 +/- 1.16 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 17.91 +/- 1.81 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 25.66 +/- 0.93 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 26.53 +/- 0.98 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 4.34, residual support = 113.7: * O T QB LYS+ 66 - QG LYS+ 66 2.06 +/- 0.00 90.987% * 84.9581% (1.00 10.00 4.38 114.74) = 99.091% kept QB LYS+ 65 - QG LYS+ 66 3.72 +/- 0.90 5.371% * 13.1686% (0.57 1.00 5.48 27.88) = 0.907% T QB LYS+ 66 - HG LEU 67 4.99 +/- 1.31 2.779% * 0.0654% (0.08 10.00 0.02 10.47) = 0.002% HG LEU 123 - QG LYS+ 66 5.42 +/- 0.94 0.802% * 0.0481% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 15.60 +/- 0.59 0.000% * 0.8037% (0.95 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 17.64 +/- 0.76 0.000% * 0.5836% (0.69 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 12.41 +/- 0.91 0.002% * 0.0619% (0.07 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 8.10 +/- 0.72 0.030% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 13.24 +/- 0.72 0.001% * 0.0447% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 10.12 +/- 2.41 0.015% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 9.74 +/- 1.02 0.010% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 16.04 +/- 1.10 0.000% * 0.0762% (0.90 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 15.56 +/- 2.28 0.001% * 0.0449% (0.05 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 18.30 +/- 0.65 0.000% * 0.0710% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 18.04 +/- 1.11 0.000% * 0.0481% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 16.39 +/- 1.73 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 19.42 +/- 1.23 0.000% * 0.0059% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 22.62 +/- 1.88 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 4.23, residual support = 114.7: * O T QD LYS+ 66 - QG LYS+ 66 2.09 +/- 0.03 99.151% * 98.6006% (1.00 10.00 4.23 114.74) = 99.999% kept HG2 LYS+ 65 - QG LYS+ 66 5.90 +/- 1.15 0.639% * 0.0716% (0.73 1.00 0.02 27.88) = 0.000% T QD LYS+ 66 - HG LEU 67 7.09 +/- 1.11 0.129% * 0.0759% (0.08 10.00 0.02 10.47) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 10.45 +/- 1.28 0.010% * 0.7895% (0.80 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 12.36 +/- 3.52 0.017% * 0.0608% (0.06 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 10.00 +/- 1.01 0.012% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 10.77 +/- 3.28 0.015% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 9.69 +/- 1.01 0.015% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 14.58 +/- 0.67 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 14.24 +/- 0.84 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 14.11 +/- 0.88 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 15.69 +/- 0.82 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 11.93 +/- 2.69 0.006% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 16.43 +/- 0.83 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 14.79 +/- 1.32 0.001% * 0.0285% (0.03 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 15.51 +/- 1.96 0.001% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 15.67 +/- 1.14 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 19.57 +/- 2.31 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 = 3.68, residual support = 114.7: * O T QE LYS+ 66 - QG LYS+ 66 2.11 +/- 0.09 99.821% * 99.5585% (1.00 10.00 3.68 114.74) = 100.000% kept T QE LYS+ 66 - HG LEU 67 8.02 +/- 1.31 0.085% * 0.0766% (0.08 10.00 0.02 10.47) = 0.000% HB2 ASN 69 - QG LYS+ 66 10.55 +/- 0.91 0.008% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG LEU 67 7.31 +/- 0.88 0.085% * 0.0024% (0.02 1.00 0.02 3.02) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 21.24 +/- 0.85 0.000% * 0.2217% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.11 +/- 1.20 0.000% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 17.64 +/- 1.63 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 22.51 +/- 1.13 0.000% * 0.0171% (0.02 10.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.07, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 114.7: * T HA LYS+ 66 - QD LYS+ 66 2.45 +/- 0.38 99.886% * 99.8184% (1.00 10.00 4.43 114.74) = 100.000% kept HA1 GLY 16 - QD LYS+ 66 8.37 +/- 0.84 0.104% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HD2 LYS+ 121 13.72 +/- 1.70 0.008% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 21.99 +/- 0.94 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 26.71 +/- 1.35 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 18.53 +/- 1.74 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 25.81 +/- 1.85 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 27.42 +/- 0.78 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.98, support = 4.46, residual support = 110.8: * O T QB LYS+ 66 - QD LYS+ 66 2.28 +/- 0.15 91.259% * 63.5425% (1.00 10.00 4.42 114.74) = 95.505% kept T QB LYS+ 65 - QD LYS+ 66 3.98 +/- 0.72 7.586% * 35.9749% (0.57 10.00 5.34 27.88) = 4.494% kept HG LEU 123 - QD LYS+ 66 5.89 +/- 1.17 1.062% * 0.0360% (0.57 1.00 0.02 0.02) = 0.001% T QB LYS+ 66 - HD2 LYS+ 121 10.00 +/- 1.49 0.023% * 0.0790% (0.12 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 8.08 +/- 0.92 0.058% * 0.0045% (0.07 1.00 0.02 2.47) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 13.85 +/- 1.32 0.002% * 0.0447% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.06 +/- 0.57 0.002% * 0.0334% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 16.55 +/- 0.58 0.001% * 0.0601% (0.95 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 17.07 +/- 1.30 0.001% * 0.0570% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 18.49 +/- 0.95 0.000% * 0.0436% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 19.39 +/- 0.75 0.000% * 0.0531% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 18.96 +/- 1.87 0.000% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 14.01 +/- 0.65 0.002% * 0.0054% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 14.74 +/- 0.85 0.001% * 0.0066% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 16.08 +/- 1.60 0.001% * 0.0075% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 16.23 +/- 0.57 0.001% * 0.0071% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 17.15 +/- 1.68 0.001% * 0.0042% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 18.38 +/- 1.18 0.000% * 0.0045% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.72 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 = 4.23, residual support = 114.7: * O T QG LYS+ 66 - QD LYS+ 66 2.09 +/- 0.03 99.607% * 98.6304% (1.00 10.00 4.23 114.74) = 99.999% kept T HG LEU 67 - QD LYS+ 66 7.09 +/- 1.11 0.130% * 0.3702% (0.38 10.00 0.02 10.47) = 0.000% QB ALA 61 - QD LYS+ 66 7.22 +/- 1.07 0.113% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 66 7.06 +/- 0.62 0.080% * 0.0933% (0.95 1.00 0.02 10.47) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 10.45 +/- 1.28 0.010% * 0.1226% (0.12 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 9.04 +/- 0.37 0.016% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 12.36 +/- 3.52 0.017% * 0.0460% (0.05 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 11.34 +/- 1.42 0.007% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 12.08 +/- 1.64 0.005% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 12.62 +/- 0.70 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 14.25 +/- 1.25 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.11 +/- 0.64 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 13.21 +/- 2.72 0.005% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 15.01 +/- 1.00 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 13.65 +/- 0.98 0.002% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 13.03 +/- 0.31 0.002% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 21.52 +/- 1.46 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 16.90 +/- 2.29 0.001% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 22.88 +/- 1.26 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 18.54 +/- 1.53 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 23.66 +/- 1.22 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 22.54 +/- 1.68 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 25.07 +/- 1.65 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 25.20 +/- 1.41 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 = 114.7: * O T QE LYS+ 66 - QD LYS+ 66 2.10 +/- 0.03 99.987% * 99.4957% (1.00 10.00 3.46 114.74) = 100.000% kept T QE LYS+ 66 - HD2 LYS+ 121 10.89 +/- 1.27 0.007% * 0.1237% (0.12 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 66 10.78 +/- 0.71 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 22.17 +/- 1.04 0.000% * 0.2215% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 21.80 +/- 0.83 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 16.62 +/- 2.02 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 25.44 +/- 1.01 0.000% * 0.0275% (0.03 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 24.27 +/- 1.79 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.07, 2.87, 42.12 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 114.7: * T HA LYS+ 66 - QE LYS+ 66 3.96 +/- 0.30 97.619% * 99.7309% (1.00 10.00 3.89 114.74) = 100.000% kept HA1 GLY 16 - QE LYS+ 66 9.70 +/- 0.64 0.535% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASP- 76 7.92 +/- 0.72 1.833% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 24.15 +/- 0.54 0.002% * 0.2073% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 22.87 +/- 1.53 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 27.26 +/- 0.87 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 20.73 +/- 0.80 0.006% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 25.44 +/- 0.63 0.002% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.988, support = 3.88, residual support = 112.3: * T QB LYS+ 66 - QE LYS+ 66 3.12 +/- 0.63 71.166% * 87.6554% (1.00 10.00 3.86 114.74) = 97.216% kept QB LYS+ 65 - QE LYS+ 66 5.04 +/- 0.96 15.317% * 11.6202% (0.57 1.00 4.68 27.88) = 2.774% kept HG LEU 123 - QE LYS+ 66 4.91 +/- 1.55 13.466% * 0.0496% (0.57 1.00 0.02 0.02) = 0.010% HB2 LEU 71 - QE LYS+ 66 14.91 +/- 0.85 0.007% * 0.0461% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 17.10 +/- 1.10 0.004% * 0.0786% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 13.27 +/- 0.57 0.016% * 0.0163% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 66 17.12 +/- 0.84 0.003% * 0.0829% (0.95 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 20.76 +/- 0.45 0.001% * 0.1822% (0.21 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 18.82 +/- 1.63 0.002% * 0.0496% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 18.62 +/- 0.89 0.002% * 0.0602% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 19.63 +/- 0.85 0.001% * 0.0732% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 17.82 +/- 0.91 0.003% * 0.0172% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 16.34 +/- 1.53 0.005% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 17.09 +/- 0.45 0.003% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 19.98 +/- 0.59 0.001% * 0.0152% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 18.91 +/- 0.50 0.002% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 22.87 +/- 0.53 0.001% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 27.46 +/- 0.66 0.000% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.12 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 = 3.68, residual support = 114.7: * O T QG LYS+ 66 - QE LYS+ 66 2.11 +/- 0.09 99.288% * 98.5716% (1.00 10.00 3.68 114.74) = 100.000% kept T HG LEU 67 - QE LYS+ 66 8.02 +/- 1.31 0.084% * 0.3700% (0.38 10.00 0.02 10.47) = 0.000% QB ALA 61 - QE LYS+ 66 7.69 +/- 1.13 0.063% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 66 8.21 +/- 0.81 0.042% * 0.0932% (0.95 1.00 0.02 10.47) = 0.000% HG LEU 80 - HB2 ASP- 76 6.46 +/- 0.94 0.181% * 0.0133% (0.13 1.00 0.02 2.67) = 0.000% HB2 LEU 80 - HB2 ASP- 76 6.54 +/- 1.17 0.324% * 0.0036% (0.04 1.00 0.02 2.67) = 0.000% HB3 LEU 115 - QE LYS+ 66 11.02 +/- 1.23 0.006% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 13.04 +/- 1.21 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 14.15 +/- 0.95 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 15.98 +/- 0.47 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.87 +/- 0.55 0.002% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 16.17 +/- 0.74 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 13.87 +/- 0.51 0.001% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 13.18 +/- 0.46 0.002% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 21.24 +/- 0.85 0.000% * 0.2049% (0.21 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 14.10 +/- 0.86 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 21.69 +/- 1.73 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 22.51 +/- 1.13 0.000% * 0.0769% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 23.60 +/- 1.01 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 21.57 +/- 0.78 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 19.44 +/- 0.97 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 20.91 +/- 1.37 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 24.33 +/- 0.82 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 26.23 +/- 0.90 0.000% * 0.0178% (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 762 (1.51, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 0.998, support = 3.45, residual support = 114.5: * O T QD LYS+ 66 - QE LYS+ 66 2.10 +/- 0.03 98.402% * 85.6803% (1.00 10.00 3.46 114.74) = 99.773% kept HG2 LYS+ 65 - QE LYS+ 66 7.40 +/- 1.69 1.481% * 12.9389% (0.73 1.00 4.16 27.88) = 0.227% T HD2 LYS+ 121 - QE LYS+ 66 10.89 +/- 1.27 0.007% * 0.6861% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 10.59 +/- 1.18 0.008% * 0.0589% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 8.22 +/- 0.92 0.038% * 0.0094% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 8.27 +/- 0.67 0.031% * 0.0115% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 8.48 +/- 0.79 0.031% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 15.69 +/- 0.92 0.001% * 0.0589% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 15.76 +/- 0.92 0.001% * 0.0451% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 16.28 +/- 1.08 0.000% * 0.0485% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 15.75 +/- 0.64 0.001% * 0.0322% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 17.88 +/- 0.50 0.000% * 0.0554% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 22.17 +/- 1.04 0.000% * 0.1781% (0.21 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 25.44 +/- 1.01 0.000% * 0.1426% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 19.97 +/- 1.40 0.000% * 0.0129% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 20.88 +/- 0.59 0.000% * 0.0101% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 23.16 +/- 0.39 0.000% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 25.08 +/- 0.88 0.000% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.87, 2.87, 42.12 ppm): 2 diagonal assignments: * QE LYS+ 66 - QE LYS+ 66 (1.00) kept HB2 ASP- 76 - HB2 ASP- 76 (0.05) kept Peak 764 (4.72, 4.72, 64.19 ppm): 1 diagonal assignment: * HA PRO 68 - HA PRO 68 (1.00) kept Peak 765 (2.11, 4.72, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 35.5: * O T HB2 PRO 68 - HA PRO 68 2.71 +/- 0.09 99.995% * 98.6006% (0.84 10.00 2.00 35.54) = 100.000% kept HG3 GLU- 100 - HA PRO 68 15.60 +/- 0.54 0.003% * 0.1059% (0.90 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 16.23 +/- 0.80 0.002% * 0.1157% (0.98 1.00 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 24.59 +/- 1.17 0.000% * 1.1778% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 766 (4.72, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 35.5: * O T HA PRO 68 - HB2 PRO 68 2.71 +/- 0.09 100.000% * 99.1920% (0.84 10.00 2.00 35.54) = 100.000% kept T HA PRO 68 - HB VAL 24 24.59 +/- 1.17 0.000% * 0.8080% (0.68 10.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 767 (2.11, 2.11, 31.99 ppm): 2 diagonal assignments: * HB2 PRO 68 - HB2 PRO 68 (0.70) kept HB VAL 24 - HB VAL 24 (0.68) kept Peak 768 (4.68, 4.68, 53.57 ppm): 1 diagonal assignment: * HA ASN 69 - HA ASN 69 (1.00) kept Peak 769 (2.90, 4.68, 53.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.8: * O T HB2 ASN 69 - HA ASN 69 2.52 +/- 0.19 99.808% * 99.7955% (1.00 10.00 3.31 59.80) = 100.000% kept QE LYS+ 33 - HA ASN 69 9.54 +/- 2.47 0.172% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 11.53 +/- 1.46 0.020% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 23.82 +/- 0.59 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.74 +/- 0.51 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.81, 4.68, 53.57 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 59.8: * O T HB3 ASN 69 - HA ASN 69 2.52 +/- 0.12 99.954% * 99.7714% (1.00 10.00 3.00 59.80) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.53 +/- 0.85 0.043% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 14.80 +/- 0.99 0.003% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 22.99 +/- 1.08 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 771 (4.68, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.8: * O T HA ASN 69 - HB2 ASN 69 2.52 +/- 0.19 99.997% * 99.8126% (1.00 10.00 3.31 59.80) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.45 +/- 0.89 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 23.68 +/- 0.48 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.90, 2.90, 37.49 ppm): 1 diagonal assignment: * HB2 ASN 69 - HB2 ASN 69 (1.00) kept Peak 773 (2.81, 2.90, 37.49 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 59.8: * O T HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.998% * 99.7714% (1.00 10.00 3.97 59.80) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.23 +/- 0.81 0.002% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 16.18 +/- 0.98 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 24.16 +/- 1.00 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 774 (4.68, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 59.8: * O T HA ASN 69 - HB3 ASN 69 2.52 +/- 0.12 99.998% * 99.8126% (1.00 10.00 3.00 59.80) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.45 +/- 0.49 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 23.71 +/- 0.48 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 775 (2.90, 2.81, 37.49 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 59.8: * O T HB2 ASN 69 - HB3 ASN 69 1.75 +/- 0.00 99.992% * 99.7955% (1.00 10.00 3.97 59.80) = 100.000% kept QE LYS+ 33 - HB3 ASN 69 10.97 +/- 2.43 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 ASN 69 11.55 +/- 1.69 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.59 +/- 0.64 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.43 +/- 0.56 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.81, 2.81, 37.49 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (1.00) kept Peak 777 (4.01, 4.01, 61.79 ppm): 3 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.29) kept HA SER 48 - HA SER 48 (0.06) kept Peak 778 (2.20, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 81.8: * O T HB VAL 70 - HA VAL 70 2.98 +/- 0.16 98.572% * 97.2460% (1.00 10.00 4.31 81.76) = 99.999% kept T QG GLN 17 - HA VAL 70 11.21 +/- 0.90 0.042% * 0.9639% (0.99 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA SER 48 6.84 +/- 1.05 1.023% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 9.62 +/- 0.85 0.108% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 10.72 +/- 1.03 0.057% * 0.0446% (0.46 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 11.44 +/- 0.73 0.033% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA VAL 70 9.23 +/- 0.59 0.122% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 18.02 +/- 1.23 0.002% * 0.2196% (0.23 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 11.93 +/- 1.05 0.029% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 22.33 +/- 1.43 0.001% * 0.4671% (0.48 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 15.20 +/- 0.55 0.006% * 0.0360% (0.37 1.00 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 24.14 +/- 0.63 0.000% * 0.4712% (0.48 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 20.36 +/- 0.69 0.001% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.89 +/- 0.72 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 18.18 +/- 0.46 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 20.40 +/- 1.14 0.001% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 21.10 +/- 0.68 0.001% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 24.59 +/- 0.89 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 26.41 +/- 0.96 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 31.36 +/- 1.02 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 32.74 +/- 0.38 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 779 (0.86, 4.01, 61.79 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 81.8: * O T QG1 VAL 70 - HA VAL 70 2.41 +/- 0.21 99.184% * 96.9959% (1.00 10.00 4.93 81.76) = 99.999% kept QD1 LEU 71 - HA VAL 70 5.84 +/- 0.35 0.642% * 0.0895% (0.92 1.00 0.02 33.03) = 0.001% T QG1 VAL 18 - HA VAL 70 10.40 +/- 0.90 0.019% * 0.9508% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 70 8.41 +/- 0.75 0.096% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 10.58 +/- 1.30 0.029% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 11.69 +/- 0.86 0.011% * 0.2166% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 10.99 +/- 0.54 0.013% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 15.78 +/- 0.92 0.002% * 0.4607% (0.47 10.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 21.09 +/- 0.51 0.000% * 0.4700% (0.48 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 15.12 +/- 0.87 0.002% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 21.45 +/- 0.52 0.000% * 0.2210% (0.23 10.00 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 22.52 +/- 0.51 0.000% * 0.2040% (0.21 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 18.13 +/- 1.42 0.001% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 20.24 +/- 0.77 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 23.86 +/- 1.01 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 26.35 +/- 0.85 0.000% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 25.09 +/- 0.57 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 27.35 +/- 0.47 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.02 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 81.8: * O T QG2 VAL 70 - HA VAL 70 2.41 +/- 0.14 99.999% * 99.2926% (0.80 10.00 4.00 81.76) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 18.60 +/- 0.49 0.001% * 0.4812% (0.39 10.00 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 19.23 +/- 0.40 0.000% * 0.2262% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 781 (4.01, 2.20, 34.17 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 81.8: * O T HA VAL 70 - HB VAL 70 2.98 +/- 0.16 86.028% * 98.3567% (1.00 10.00 4.31 81.76) = 99.998% kept HA VAL 18 - QG GLN 17 5.10 +/- 0.69 5.201% * 0.0125% (0.13 1.00 0.02 51.16) = 0.001% HA1 GLY 16 - QG GLN 17 4.61 +/- 0.40 7.873% * 0.0036% (0.04 1.00 0.02 18.38) = 0.000% HA VAL 18 - HB VAL 70 8.51 +/- 0.74 0.192% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB VAL 70 7.76 +/- 1.53 0.584% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 11.21 +/- 0.90 0.036% * 0.1827% (0.19 10.00 0.02 0.02) = 0.000% HB2 SER 37 - HB VAL 70 10.75 +/- 0.70 0.043% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 13.51 +/- 0.68 0.010% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 14.92 +/- 0.82 0.006% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 24.14 +/- 0.63 0.000% * 0.5966% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.35 +/- 0.68 0.002% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 14.98 +/- 1.30 0.007% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 18.02 +/- 1.23 0.002% * 0.0456% (0.05 10.00 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.89 +/- 0.72 0.000% * 0.2453% (0.25 10.00 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 14.47 +/- 1.32 0.008% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 22.33 +/- 1.43 0.001% * 0.1108% (0.11 10.00 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 16.93 +/- 1.08 0.003% * 0.0183% (0.19 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 16.36 +/- 1.40 0.004% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 5.39, residual support = 81.8: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 98.981% * 99.3444% (1.00 10.00 5.39 81.76) = 100.000% kept HB3 LEU 63 - HB VAL 70 5.72 +/- 0.71 0.366% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 70 6.92 +/- 0.32 0.089% * 0.0917% (0.92 1.00 0.02 33.03) = 0.000% QG1 VAL 18 - QG GLN 17 5.53 +/- 0.64 0.432% * 0.0181% (0.18 1.00 0.02 51.16) = 0.000% QD1 LEU 123 - HB VAL 70 8.56 +/- 1.18 0.037% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - QG GLN 17 9.82 +/- 0.68 0.012% * 0.1845% (0.19 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 70 9.21 +/- 0.96 0.019% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 8.52 +/- 1.48 0.044% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 10.88 +/- 0.69 0.006% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.00 +/- 0.71 0.010% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 12.23 +/- 1.04 0.003% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 19.10 +/- 0.75 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 = 81.8: * O T QG2 VAL 70 - HB VAL 70 2.12 +/- 0.02 99.983% * 99.8146% (0.80 10.00 4.31 81.76) = 100.000% kept T QG2 VAL 70 - QG GLN 17 9.21 +/- 0.74 0.017% * 0.1854% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.01, 0.86, 24.07 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 81.8: * O T HA VAL 70 - QG1 VAL 70 2.41 +/- 0.21 99.719% * 98.1637% (1.00 10.00 4.93 81.76) = 100.000% kept T HA VAL 18 - QG1 VAL 70 8.95 +/- 0.44 0.051% * 0.6743% (0.69 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG1 VAL 70 7.76 +/- 1.19 0.156% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 8.63 +/- 0.58 0.055% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 11.56 +/- 0.56 0.010% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 12.62 +/- 0.80 0.007% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 21.09 +/- 0.51 0.000% * 0.5954% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 15.27 +/- 0.53 0.002% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 21.45 +/- 0.52 0.000% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.01 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 81.8: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.932% * 98.7774% (1.00 10.00 5.39 81.76) = 100.000% kept T QG GLN 17 - QG1 VAL 70 9.82 +/- 0.68 0.012% * 0.9790% (0.99 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 9.90 +/- 0.48 0.010% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 8.75 +/- 0.96 0.026% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 8.97 +/- 0.59 0.020% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 19.05 +/- 0.55 0.000% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 18.47 +/- 0.56 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.86, 0.86, 24.07 ppm): 1 diagonal assignment: * QG1 VAL 70 - QG1 VAL 70 (1.00) kept Peak 788 (0.19, 0.86, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.93, residual support = 81.8: * O T QG2 VAL 70 - QG1 VAL 70 2.07 +/- 0.03 100.000% *100.0000% (0.80 10.00 4.93 81.76) = 100.000% kept Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 63.87 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 81.8: * O T HA VAL 70 - QG2 VAL 70 2.41 +/- 0.14 99.627% * 98.7631% (0.80 10.00 4.00 81.76) = 100.000% kept HA VAL 18 - QG2 VAL 70 7.23 +/- 0.54 0.172% * 0.0678% (0.55 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG2 VAL 70 7.99 +/- 1.23 0.131% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 8.87 +/- 0.39 0.045% * 0.0481% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.63 +/- 0.42 0.015% * 0.0857% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 12.55 +/- 0.66 0.005% * 0.0988% (0.80 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 18.60 +/- 0.49 0.001% * 0.5990% (0.49 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.46 +/- 0.44 0.004% * 0.0717% (0.58 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 19.23 +/- 0.40 0.000% * 0.2463% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.20, 0.19, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 81.8: * O T HB VAL 70 - QG2 VAL 70 2.12 +/- 0.02 99.899% * 98.7774% (0.80 10.00 4.31 81.76) = 100.000% kept T QG GLN 17 - QG2 VAL 70 9.21 +/- 0.74 0.017% * 0.9790% (0.79 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 7.63 +/- 0.52 0.049% * 0.0755% (0.61 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 8.83 +/- 0.77 0.022% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 9.53 +/- 0.30 0.012% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 16.87 +/- 0.48 0.000% * 0.0934% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 16.05 +/- 0.56 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 0.19, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 81.8: * O T QG1 VAL 70 - QG2 VAL 70 2.07 +/- 0.03 98.537% * 99.6017% (0.80 10.00 4.93 81.76) = 99.999% kept QD1 LEU 71 - QG2 VAL 70 5.00 +/- 0.24 0.520% * 0.0919% (0.74 1.00 0.02 33.03) = 0.000% HB3 LEU 63 - QG2 VAL 70 4.84 +/- 0.58 0.798% * 0.0564% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 70 7.53 +/- 0.85 0.057% * 0.0976% (0.78 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 70 7.81 +/- 0.98 0.049% * 0.0919% (0.74 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 7.73 +/- 0.48 0.039% * 0.0604% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 792 (0.19, 0.19, 63.87 ppm): 1 diagonal assignment: * QG2 VAL 70 - QG2 VAL 70 (0.64) kept Peak 793 (4.65, 4.65, 54.05 ppm): 1 diagonal assignment: * HA LEU 71 - HA LEU 71 (1.00) kept Peak 794 (1.80, 4.65, 54.05 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 137.3: * O T HB2 LEU 71 - HA LEU 71 2.98 +/- 0.03 99.474% * 99.5520% (1.00 10.00 5.31 137.28) = 100.000% kept HB VAL 41 - HA LEU 71 8.08 +/- 0.60 0.294% * 0.0340% (0.34 1.00 0.02 3.91) = 0.000% HB3 GLN 17 - HA LEU 71 9.77 +/- 0.70 0.089% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 10.57 +/- 0.44 0.052% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.16 +/- 0.79 0.074% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 14.88 +/- 1.09 0.007% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.45 +/- 0.44 0.008% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 18.98 +/- 0.92 0.002% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 795 (1.20, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 137.3: * O T HB3 LEU 71 - HA LEU 71 2.63 +/- 0.08 99.992% * 99.6783% (1.00 10.00 4.31 137.28) = 100.000% kept QG2 THR 94 - HA LEU 71 13.30 +/- 0.27 0.006% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 18.63 +/- 0.53 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 22.64 +/- 0.96 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 23.02 +/- 0.79 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 23.44 +/- 0.63 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.86, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.96, residual support = 137.3: * T QD1 LEU 71 - HA LEU 71 3.11 +/- 0.45 95.137% * 99.6081% (1.00 10.00 3.96 137.28) = 99.996% kept QG1 VAL 70 - HA LEU 71 5.58 +/- 0.20 3.655% * 0.0919% (0.92 1.00 0.02 33.03) = 0.004% QG1 VAL 18 - HA LEU 71 7.71 +/- 0.83 0.843% * 0.0832% (0.84 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA LEU 71 8.83 +/- 1.10 0.315% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 71 12.58 +/- 1.25 0.036% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 14.06 +/- 0.44 0.015% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 797 (0.96, 4.65, 54.05 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 137.3: * T QD2 LEU 71 - HA LEU 71 1.97 +/- 0.08 97.243% * 99.6055% (1.00 10.00 5.00 137.28) = 99.999% kept QD1 LEU 67 - HA LEU 71 6.42 +/- 1.91 2.714% * 0.0447% (0.45 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA LEU 71 7.37 +/- 0.40 0.039% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.08 +/- 0.49 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 13.20 +/- 0.99 0.001% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 12.60 +/- 0.54 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.12 +/- 0.35 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.65, 1.80, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 137.3: * O T HA LEU 71 - HB2 LEU 71 2.98 +/- 0.03 99.280% * 99.9402% (1.00 10.00 5.31 137.28) = 100.000% kept HA VAL 43 - HB2 LEU 71 6.94 +/- 0.45 0.692% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.72 +/- 0.38 0.027% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.80, 1.80, 44.15 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (1.00) kept Peak 800 (1.20, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 137.3: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 99.6783% (1.00 10.00 4.97 137.28) = 100.000% kept QG2 THR 94 - HB2 LEU 71 12.20 +/- 0.28 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 16.75 +/- 0.57 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 23.52 +/- 0.88 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 23.61 +/- 0.58 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 23.16 +/- 0.61 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.67 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 = 4.88, residual support = 137.3: * O T QD1 LEU 71 - HB2 LEU 71 2.25 +/- 0.13 99.685% * 99.6081% (1.00 10.00 4.88 137.28) = 100.000% kept QG1 VAL 70 - HB2 LEU 71 6.20 +/- 0.17 0.247% * 0.0919% (0.92 1.00 0.02 33.03) = 0.000% QG1 VAL 18 - HB2 LEU 71 8.64 +/- 0.93 0.045% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 9.91 +/- 0.90 0.017% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 12.83 +/- 0.41 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 13.65 +/- 1.12 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 802 (0.96, 1.80, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 137.3: * O T QD2 LEU 71 - HB2 LEU 71 3.20 +/- 0.01 96.418% * 99.6055% (1.00 10.00 5.44 137.28) = 99.998% kept QD2 LEU 40 - HB2 LEU 71 6.14 +/- 0.50 2.324% * 0.0409% (0.41 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LEU 71 7.58 +/- 1.16 1.119% * 0.0447% (0.45 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LEU 71 11.17 +/- 0.55 0.057% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 11.48 +/- 0.42 0.047% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.08 +/- 0.52 0.022% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 14.22 +/- 0.86 0.014% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 803 (4.65, 1.20, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 137.3: * O T HA LEU 71 - HB3 LEU 71 2.63 +/- 0.08 99.887% * 99.9402% (1.00 10.00 4.31 137.28) = 100.000% kept HA VAL 43 - HB3 LEU 71 8.41 +/- 0.68 0.104% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 12.49 +/- 0.90 0.009% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.80, 1.20, 44.15 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 137.3: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.940% * 99.3538% (1.00 10.00 4.97 137.28) = 100.000% kept HB VAL 41 - HB3 LEU 71 6.35 +/- 0.61 0.056% * 0.0339% (0.34 1.00 0.02 3.91) = 0.000% T HG12 ILE 103 - HB3 LEU 71 13.07 +/- 0.53 0.001% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.67 +/- 0.36 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 11.75 +/- 0.65 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 LEU 71 12.20 +/- 0.80 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 13.33 +/- 1.24 0.001% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 20.05 +/- 0.96 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.20, 1.20, 44.15 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (1.00) kept Peak 806 (0.86, 1.20, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.64, residual support = 137.3: * O T QD1 LEU 71 - HB3 LEU 71 2.93 +/- 0.40 97.652% * 99.6081% (1.00 10.00 3.64 137.28) = 99.998% kept QG1 VAL 70 - HB3 LEU 71 5.92 +/- 0.48 2.110% * 0.0919% (0.92 1.00 0.02 33.03) = 0.002% QG1 VAL 18 - HB3 LEU 71 9.26 +/- 1.10 0.139% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 71 10.40 +/- 0.92 0.070% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 13.66 +/- 1.23 0.015% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 13.35 +/- 0.72 0.015% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 807 (0.96, 1.20, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 137.3: * O T QD2 LEU 71 - HB3 LEU 71 2.43 +/- 0.08 99.324% * 99.6055% (1.00 10.00 4.44 137.28) = 100.000% kept QD1 LEU 67 - HB3 LEU 71 7.50 +/- 1.42 0.326% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB3 LEU 71 6.45 +/- 0.62 0.332% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 12.16 +/- 0.55 0.007% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 12.33 +/- 0.47 0.006% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 14.48 +/- 0.90 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 14.07 +/- 0.79 0.003% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.65, 0.86, 26.50 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.96, residual support = 137.3: * T HA LEU 71 - QD1 LEU 71 3.11 +/- 0.45 97.674% * 99.9402% (1.00 10.00 3.96 137.28) = 99.999% kept HA VAL 43 - QD1 LEU 71 6.08 +/- 1.09 2.104% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD1 LEU 71 8.59 +/- 1.24 0.221% * 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 = 4.88, residual support = 137.3: * O T HB2 LEU 71 - QD1 LEU 71 2.25 +/- 0.13 98.999% * 99.5520% (1.00 10.00 4.88 137.28) = 100.000% kept HB VAL 41 - QD1 LEU 71 5.87 +/- 0.94 0.951% * 0.0340% (0.34 1.00 0.02 3.91) = 0.000% HB3 GLN 17 - QD1 LEU 71 9.57 +/- 1.21 0.021% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 10.96 +/- 0.82 0.008% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 12.21 +/- 1.10 0.006% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 10.86 +/- 0.79 0.009% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 11.46 +/- 0.58 0.006% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 16.18 +/- 1.35 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.01 A, kept. Peak 810 (1.20, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.64, residual support = 137.3: * O T HB3 LEU 71 - QD1 LEU 71 2.93 +/- 0.40 99.929% * 99.6783% (1.00 10.00 3.64 137.28) = 100.000% kept QG2 THR 94 - QD1 LEU 71 10.97 +/- 0.71 0.056% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 14.31 +/- 1.01 0.011% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 20.51 +/- 1.36 0.001% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 20.70 +/- 1.02 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 20.34 +/- 1.14 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.11 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 = 4.08, residual support = 137.3: * O T QD2 LEU 71 - QD1 LEU 71 2.02 +/- 0.05 99.628% * 99.6055% (1.00 10.00 4.08 137.28) = 100.000% kept QD1 LEU 67 - QD1 LEU 71 7.34 +/- 1.69 0.275% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 LEU 71 6.79 +/- 0.51 0.079% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 10.43 +/- 0.58 0.006% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 10.35 +/- 1.41 0.007% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 10.96 +/- 0.40 0.004% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 12.93 +/- 0.94 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 = 137.3: * T HA LEU 71 - QD2 LEU 71 1.97 +/- 0.08 99.967% * 99.9402% (1.00 10.00 5.00 137.28) = 100.000% kept HA VAL 43 - QD2 LEU 71 8.03 +/- 0.50 0.025% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD2 LEU 71 9.47 +/- 0.33 0.008% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.80, 0.96, 23.45 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 137.3: * O T HB2 LEU 71 - QD2 LEU 71 3.20 +/- 0.01 98.665% * 99.3538% (1.00 10.00 5.44 137.28) = 99.999% kept HB VAL 41 - QD2 LEU 71 7.48 +/- 0.64 0.759% * 0.0339% (0.34 1.00 0.02 3.91) = 0.000% HB3 GLN 17 - QD2 LEU 71 8.59 +/- 0.65 0.300% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 71 10.07 +/- 0.49 0.107% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 10.01 +/- 0.75 0.120% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 13.10 +/- 0.46 0.022% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 13.16 +/- 1.00 0.023% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 17.41 +/- 0.79 0.004% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.20, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 137.3: * O T HB3 LEU 71 - QD2 LEU 71 2.43 +/- 0.08 99.992% * 99.2790% (1.00 10.00 4.44 137.28) = 100.000% kept QG2 THR 94 - QD2 LEU 71 12.37 +/- 0.27 0.006% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 21.41 +/- 0.49 0.000% * 0.4451% (0.45 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 16.44 +/- 0.65 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 20.80 +/- 0.80 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 21.15 +/- 0.64 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 137.3: * O T QD1 LEU 71 - QD2 LEU 71 2.02 +/- 0.05 99.748% * 99.6081% (1.00 10.00 4.08 137.28) = 100.000% kept QG1 VAL 70 - QD2 LEU 71 5.89 +/- 0.26 0.174% * 0.0919% (0.92 1.00 0.02 33.03) = 0.000% QG1 VAL 18 - QD2 LEU 71 7.16 +/- 0.61 0.062% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 71 9.36 +/- 0.87 0.012% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 12.02 +/- 1.07 0.003% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 13.26 +/- 0.42 0.001% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 817 (0.96, 0.96, 23.45 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (1.00) kept Peak 818 (5.27, 5.27, 56.60 ppm): 1 diagonal assignment: * HA PHE 72 - HA PHE 72 (0.58) kept Peak 819 (2.83, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 4.07, residual support = 86.5: * O T HB2 PHE 72 - HA PHE 72 2.87 +/- 0.25 98.478% * 99.8683% (0.64 10.00 4.07 86.52) = 99.999% kept HA ALA 64 - HA PHE 72 5.88 +/- 0.18 1.493% * 0.0868% (0.55 1.00 0.02 40.69) = 0.001% HB3 ASN 69 - HA PHE 72 11.45 +/- 0.40 0.029% * 0.0449% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.28, 5.27, 56.60 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 4.59, residual support = 86.5: * O T HB3 PHE 72 - HA PHE 72 2.80 +/- 0.22 98.422% * 99.4196% (0.66 10.00 4.59 86.52) = 99.998% kept HB2 ASP- 44 - HA PHE 72 6.02 +/- 0.47 1.183% * 0.1084% (0.72 1.00 0.02 0.02) = 0.001% QG GLU- 15 - HA PHE 72 8.66 +/- 1.57 0.236% * 0.1136% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA PHE 72 11.89 +/- 2.00 0.134% * 0.1058% (0.71 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 13.76 +/- 1.12 0.009% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 18.25 +/- 2.52 0.004% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 17.36 +/- 0.77 0.002% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 13.35 +/- 0.80 0.010% * 0.0177% (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 821 (5.27, 2.83, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.638, support = 4.07, residual support = 86.5: * O T HA PHE 72 - HB2 PHE 72 2.87 +/- 0.25 100.000% *100.0000% (0.64 10.00 4.07 86.52) = 100.000% kept Distance limit 3.80 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 = 4.15, residual support = 86.5: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.906% * 99.4196% (0.72 10.00 4.15 86.52) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 6.75 +/- 0.90 0.045% * 0.1084% (0.79 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 7.36 +/- 1.40 0.040% * 0.1136% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 10.26 +/- 1.75 0.008% * 0.1058% (0.77 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 13.29 +/- 1.41 0.001% * 0.0514% (0.37 1.00 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 16.79 +/- 2.23 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 18.84 +/- 1.19 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 14.44 +/- 0.91 0.000% * 0.0177% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 824 (5.27, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 4.59, residual support = 86.5: * O T HA PHE 72 - HB3 PHE 72 2.80 +/- 0.22 100.000% *100.0000% (0.66 10.00 4.59 86.52) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.83, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 4.15, residual support = 86.5: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.489% * 99.8683% (0.72 10.00 4.15 86.52) = 100.000% kept HA ALA 64 - HB3 PHE 72 4.38 +/- 0.43 0.510% * 0.0868% (0.63 1.00 0.02 40.69) = 0.000% HB3 ASN 69 - HB3 PHE 72 11.60 +/- 0.78 0.001% * 0.0449% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 165.7: * O T HB2 LEU 73 - HA LEU 73 2.88 +/- 0.15 99.957% * 99.4108% (1.00 10.00 5.00 165.70) = 100.000% kept QG1 ILE 56 - HA LEU 73 12.25 +/- 0.25 0.018% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LEU 73 15.18 +/- 1.01 0.005% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 14.48 +/- 0.93 0.007% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 73 15.54 +/- 0.55 0.004% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 16.89 +/- 0.55 0.003% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 16.34 +/- 0.95 0.003% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 18.81 +/- 1.00 0.001% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 20.58 +/- 0.78 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 22.76 +/- 0.54 0.000% * 0.0892% (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 829 (1.38, 5.57, 52.40 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 165.7: * O T HB3 LEU 73 - HA LEU 73 2.30 +/- 0.17 98.259% * 99.1728% (1.00 10.00 5.00 165.70) = 100.000% kept HB3 LYS+ 74 - HA LEU 73 4.80 +/- 0.34 1.512% * 0.0174% (0.18 1.00 0.02 40.95) = 0.000% HB VAL 42 - HA LEU 73 6.81 +/- 0.58 0.189% * 0.0983% (0.99 1.00 0.02 4.64) = 0.000% HG3 LYS+ 33 - HA LEU 73 11.20 +/- 0.74 0.009% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 12.43 +/- 1.03 0.005% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 11.72 +/- 0.57 0.008% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 11.66 +/- 0.54 0.007% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 12.64 +/- 0.90 0.004% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 12.81 +/- 0.49 0.004% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 14.41 +/- 1.15 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 16.09 +/- 0.73 0.001% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 20.68 +/- 1.12 0.000% * 0.0990% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 21.28 +/- 0.29 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 18.70 +/- 1.34 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 19.93 +/- 2.09 0.000% * 0.0153% (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 830 (0.58, 5.57, 52.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 165.7: * T QD1 LEU 73 - HA LEU 73 3.95 +/- 0.13 97.264% * 98.2281% (1.00 10.00 5.00 165.70) = 99.991% kept T QD1 LEU 63 - HA LEU 73 9.04 +/- 0.45 0.720% * 0.9823% (1.00 10.00 0.02 0.02) = 0.007% QD2 LEU 80 - HA LEU 73 8.84 +/- 0.74 0.923% * 0.0787% (0.80 1.00 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 73 13.86 +/- 0.49 0.053% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 73 10.14 +/- 0.81 0.450% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 9.49 +/- 0.66 0.540% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 14.13 +/- 0.68 0.049% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.14 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 165.7: * T QD2 LEU 73 - HA LEU 73 2.56 +/- 0.63 99.273% * 99.4036% (1.00 10.00 6.19 165.70) = 100.000% kept HG LEU 31 - HA LEU 73 8.50 +/- 0.46 0.179% * 0.0959% (0.97 1.00 0.02 3.32) = 0.000% QG1 VAL 43 - HA LEU 73 6.89 +/- 0.43 0.474% * 0.0276% (0.28 1.00 0.02 7.90) = 0.000% QG1 VAL 41 - HA LEU 73 9.55 +/- 0.53 0.062% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LEU 73 13.14 +/- 0.23 0.011% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 19.25 +/- 0.94 0.001% * 0.3391% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.19 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 165.7: * O T HA LEU 73 - HB2 LEU 73 2.88 +/- 0.15 100.000% *100.0000% (1.00 10.00 5.00 165.70) = 100.000% kept Distance limit 4.05 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 = 165.7: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.871% * 95.5463% (1.00 10.00 5.00 165.70) = 100.000% kept HB VAL 42 - HB2 LEU 73 6.88 +/- 0.83 0.036% * 0.0947% (0.99 1.00 0.02 4.64) = 0.000% T HG3 LYS+ 33 - HB2 LEU 73 10.97 +/- 1.07 0.002% * 0.9221% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 5.81 +/- 0.32 0.081% * 0.0167% (0.18 1.00 0.02 40.95) = 0.000% T HB3 PRO 93 - HB2 LEU 73 12.65 +/- 0.84 0.001% * 0.3586% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 14.99 +/- 0.93 0.000% * 0.9470% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 14.84 +/- 0.86 0.000% * 0.8820% (0.92 10.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 10.18 +/- 0.79 0.003% * 0.0359% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LEU 73 9.92 +/- 0.82 0.003% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 18.98 +/- 1.21 0.000% * 0.9533% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 11.07 +/- 0.41 0.002% * 0.0326% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 16.02 +/- 1.23 0.000% * 0.0618% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 22.01 +/- 0.28 0.000% * 0.0937% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 19.62 +/- 1.33 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 20.06 +/- 1.95 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.58, 1.70, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 165.7: * O T QD1 LEU 73 - HB2 LEU 73 2.36 +/- 0.10 99.640% * 98.2281% (1.00 10.00 5.00 165.70) = 100.000% kept T QD1 LEU 63 - HB2 LEU 73 9.71 +/- 0.39 0.022% * 0.9823% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 73 7.07 +/- 0.74 0.174% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 7.25 +/- 0.61 0.146% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 13.38 +/- 0.63 0.003% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 10.94 +/- 0.69 0.012% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 15.00 +/- 0.65 0.002% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 6.19, residual support = 165.7: * O T QD2 LEU 73 - HB2 LEU 73 2.90 +/- 0.33 92.936% * 98.6124% (1.00 10.00 6.19 165.70) = 99.997% kept QG1 VAL 43 - HB2 LEU 73 5.07 +/- 0.53 5.416% * 0.0274% (0.28 1.00 0.02 7.90) = 0.002% HG LEU 31 - HB2 LEU 73 6.19 +/- 0.44 1.373% * 0.0952% (0.97 1.00 0.02 3.32) = 0.001% QG1 VAL 41 - HB2 LEU 73 8.40 +/- 0.81 0.264% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T QD1 ILE 56 - HB2 LEU 73 13.65 +/- 0.27 0.010% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 19.24 +/- 0.90 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 837 (5.57, 1.38, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 165.7: * O T HA LEU 73 - HB3 LEU 73 2.30 +/- 0.17 100.000% *100.0000% (1.00 10.00 5.00 165.70) = 100.000% kept Distance limit 3.69 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 = 165.7: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.998% * 98.2609% (1.00 10.00 5.00 165.70) = 100.000% kept T QD LYS+ 102 - HB3 LEU 73 18.16 +/- 1.20 0.000% * 0.4040% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 15.07 +/- 1.37 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 73 15.59 +/- 0.51 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 13.46 +/- 0.51 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 23.83 +/- 0.90 0.000% * 0.8812% (0.90 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 15.43 +/- 0.86 0.000% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 17.38 +/- 0.86 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 16.18 +/- 0.87 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 22.04 +/- 1.01 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 4.98, residual support = 165.7: * O T QD1 LEU 73 - HB3 LEU 73 2.35 +/- 0.12 99.768% * 97.5376% (1.00 10.00 4.98 165.70) = 99.999% kept T QD2 LEU 80 - HB3 LEU 73 7.47 +/- 0.72 0.122% * 0.7810% (0.80 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HB3 LEU 73 10.27 +/- 0.68 0.019% * 0.9754% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 14.02 +/- 0.63 0.002% * 0.5522% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 8.01 +/- 0.81 0.077% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 11.37 +/- 0.84 0.010% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 15.53 +/- 0.79 0.001% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.78, 1.38, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 165.7: * O T QD2 LEU 73 - HB3 LEU 73 2.79 +/- 0.36 95.540% * 99.1570% (1.00 10.00 6.19 165.70) = 99.989% kept T QG1 VAL 43 - HB3 LEU 73 6.15 +/- 0.76 3.549% * 0.2757% (0.28 10.00 0.02 7.90) = 0.010% HG LEU 31 - HB3 LEU 73 6.66 +/- 0.51 0.793% * 0.0957% (0.97 1.00 0.02 3.32) = 0.001% QG1 VAL 41 - HB3 LEU 73 8.85 +/- 0.49 0.110% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 73 14.33 +/- 0.45 0.006% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 20.11 +/- 1.19 0.001% * 0.3382% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 165.7: * T HA LEU 73 - QD1 LEU 73 3.95 +/- 0.13 99.210% * 98.7705% (1.00 10.00 5.00 165.70) = 99.992% kept T HA LEU 73 - QD1 LEU 63 9.04 +/- 0.45 0.735% * 0.9877% (1.00 10.00 0.02 0.02) = 0.007% T HA LEU 73 - QD1 LEU 104 13.86 +/- 0.49 0.055% * 0.2418% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 4.79 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 = 0.909, support = 4.66, residual support = 150.1: * O T HB2 LEU 73 - QD1 LEU 73 2.36 +/- 0.10 18.587% * 91.4193% (1.00 10.00 5.00 165.70) = 89.380% kept QD LYS+ 99 - QD1 LEU 104 1.93 +/- 0.19 59.833% * 1.7870% (0.23 1.00 1.73 18.92) = 5.624% kept T HB3 LYS+ 99 - QD1 LEU 104 2.36 +/- 0.31 21.269% * 4.4651% (0.05 10.00 1.79 18.92) = 4.995% kept QG1 ILE 56 - QD1 LEU 63 5.07 +/- 0.58 0.223% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 63 9.71 +/- 0.39 0.004% * 0.9142% (1.00 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 63 8.90 +/- 0.38 0.007% * 0.0865% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 7.05 +/- 0.97 0.040% * 0.0092% (0.10 1.00 0.02 0.12) = 0.000% HB2 LEU 123 - QD1 LEU 63 9.19 +/- 0.53 0.006% * 0.0591% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 63 10.10 +/- 0.80 0.003% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.20 +/- 0.29 0.011% * 0.0212% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 9.99 +/- 0.61 0.004% * 0.0554% (0.61 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 13.38 +/- 0.63 0.001% * 0.2238% (0.24 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 11.58 +/- 0.71 0.002% * 0.0882% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 11.96 +/- 1.17 0.001% * 0.0865% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 11.82 +/- 0.34 0.001% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 11.93 +/- 0.74 0.001% * 0.0820% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 10.95 +/- 0.97 0.002% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 10.72 +/- 0.73 0.002% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 12.29 +/- 0.40 0.001% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 14.26 +/- 0.82 0.000% * 0.0554% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 15.36 +/- 0.85 0.000% * 0.0882% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 12.04 +/- 0.63 0.001% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 13.74 +/- 1.12 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 13.57 +/- 0.81 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 12.83 +/- 0.40 0.001% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 18.65 +/- 0.82 0.000% * 0.0591% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 20.69 +/- 0.60 0.000% * 0.0820% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 17.85 +/- 0.78 0.000% * 0.0216% (0.24 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 17.80 +/- 0.40 0.000% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 17.99 +/- 0.53 0.000% * 0.0136% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 4.98, residual support = 165.7: * O T HB3 LEU 73 - QD1 LEU 73 2.35 +/- 0.12 96.226% * 96.9771% (1.00 10.00 4.98 165.70) = 99.998% kept HB VAL 42 - QD1 LEU 63 5.73 +/- 0.64 0.793% * 0.0961% (0.99 1.00 0.02 0.02) = 0.001% HB VAL 42 - QD1 LEU 73 6.01 +/- 0.23 0.360% * 0.0961% (0.99 1.00 0.02 4.64) = 0.000% HG3 LYS+ 33 - QD1 LEU 73 7.01 +/- 1.25 0.241% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 63 10.27 +/- 0.68 0.018% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 104 5.71 +/- 0.47 0.684% * 0.0089% (0.09 1.00 0.02 5.69) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 7.34 +/- 1.20 0.224% * 0.0237% (0.24 1.00 0.02 0.12) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 8.11 +/- 1.44 0.256% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 8.66 +/- 0.42 0.041% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 73 7.61 +/- 0.45 0.100% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 9.02 +/- 0.62 0.035% * 0.0961% (0.99 1.00 0.02 1.43) = 0.000% HB3 PRO 93 - QD1 LEU 63 7.90 +/- 0.51 0.074% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.89 +/- 0.18 0.159% * 0.0170% (0.18 1.00 0.02 40.95) = 0.000% HG LEU 98 - QD1 LEU 73 7.76 +/- 0.45 0.087% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.62 +/- 0.29 0.089% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 8.23 +/- 0.51 0.062% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.91 +/- 0.66 0.227% * 0.0059% (0.06 1.00 0.02 5.69) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 10.56 +/- 0.73 0.013% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 63 9.68 +/- 0.54 0.023% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.33 +/- 0.80 0.030% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 10.05 +/- 0.49 0.018% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 14.02 +/- 0.63 0.002% * 0.2374% (0.24 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 8.23 +/- 1.40 0.125% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.81 +/- 0.82 0.004% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.30 +/- 0.76 0.017% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 12.94 +/- 1.13 0.004% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.63 +/- 0.69 0.003% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 10.24 +/- 0.37 0.015% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 9.27 +/- 1.09 0.043% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 14.81 +/- 1.10 0.002% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 12.58 +/- 0.87 0.005% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 14.87 +/- 1.00 0.002% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 15.18 +/- 1.19 0.002% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 13.29 +/- 0.47 0.003% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 13.60 +/- 1.29 0.003% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 16.77 +/- 1.31 0.001% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 15.94 +/- 0.76 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 20.22 +/- 0.49 0.000% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 16.42 +/- 1.28 0.001% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 17.36 +/- 1.82 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 18.32 +/- 0.48 0.000% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 15.68 +/- 0.53 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 16.18 +/- 0.44 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 19.33 +/- 1.30 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 16.79 +/- 0.51 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 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 = 6.19, residual support = 165.7: * O T QD2 LEU 73 - QD1 LEU 73 2.03 +/- 0.06 86.523% * 96.6209% (1.00 10.00 6.19 165.70) = 99.987% kept HG LEU 31 - QD1 LEU 73 3.32 +/- 0.57 7.921% * 0.0932% (0.97 1.00 0.02 3.32) = 0.009% QG1 VAL 43 - QD1 LEU 73 4.01 +/- 0.73 4.675% * 0.0269% (0.28 1.00 0.02 7.90) = 0.002% T QG1 VAL 41 - QD1 LEU 73 5.69 +/- 0.42 0.194% * 0.4332% (0.45 10.00 0.02 0.02) = 0.001% T QD2 LEU 73 - QD1 LEU 63 7.65 +/- 0.89 0.039% * 0.9662% (1.00 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 63 5.47 +/- 0.66 0.289% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 6.11 +/- 0.48 0.135% * 0.1060% (0.11 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 7.92 +/- 0.70 0.032% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 104 6.59 +/- 0.81 0.112% * 0.0807% (0.08 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 9.36 +/- 0.52 0.010% * 0.4332% (0.45 10.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 10.18 +/- 0.85 0.006% * 0.2365% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.51 +/- 0.30 0.035% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.14 +/- 0.50 0.023% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 12.74 +/- 0.82 0.002% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 12.95 +/- 0.38 0.001% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 16.53 +/- 0.96 0.000% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 12.59 +/- 0.82 0.002% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 12.62 +/- 0.35 0.002% * 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 = 6.19, residual support = 165.7: * T HA LEU 73 - QD2 LEU 73 2.56 +/- 0.63 99.999% * 99.6602% (1.00 10.00 6.19 165.70) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 19.25 +/- 0.94 0.001% * 0.3398% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.12 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 165.7: * O T HB2 LEU 73 - QD2 LEU 73 2.90 +/- 0.33 99.299% * 98.3218% (1.00 10.00 6.19 165.70) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.30 +/- 0.47 0.231% * 0.2169% (0.22 10.00 0.02 2.47) = 0.001% T QG1 ILE 56 - QD2 LEU 73 11.01 +/- 0.97 0.034% * 0.3035% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 9.60 +/- 1.18 0.125% * 0.0317% (0.32 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 9.56 +/- 1.04 0.107% * 0.0310% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 73 11.31 +/- 0.54 0.031% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 11.86 +/- 1.60 0.025% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 12.23 +/- 0.56 0.021% * 0.1035% (0.11 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 13.38 +/- 1.40 0.011% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 11.72 +/- 0.91 0.026% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 14.92 +/- 1.54 0.006% * 0.0949% (0.97 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 19.24 +/- 0.90 0.001% * 0.3353% (0.34 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 10.97 +/- 1.18 0.047% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.99 +/- 1.05 0.008% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 13.36 +/- 1.51 0.015% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 16.75 +/- 0.93 0.003% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 15.29 +/- 0.86 0.006% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 19.53 +/- 1.25 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 18.84 +/- 1.03 0.002% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.98 +/- 0.65 0.001% * 0.0203% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.934, support = 6.13, residual support = 174.2: * O T HB3 LEU 73 - QD2 LEU 73 2.79 +/- 0.36 42.002% * 87.0783% (1.00 10.00 6.19 165.70) = 93.092% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.62 +/- 0.31 53.492% * 4.5816% (0.05 10.00 5.98 319.14) = 6.238% kept HB VAL 42 - QD2 LEU 73 4.48 +/- 0.69 3.735% * 7.0391% (0.99 1.00 1.63 4.64) = 0.669% HG3 LYS+ 33 - QD2 LEU 73 7.55 +/- 1.20 0.127% * 0.0840% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 73 6.15 +/- 0.27 0.311% * 0.0153% (0.18 1.00 0.02 40.95) = 0.000% QB LEU 98 - QD2 LEU 73 8.02 +/- 0.92 0.088% * 0.0327% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 73 8.05 +/- 1.33 0.123% * 0.0217% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 9.10 +/- 0.83 0.033% * 0.0274% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.38 +/- 0.75 0.008% * 0.0863% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 12.46 +/- 1.59 0.007% * 0.0804% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 10.99 +/- 0.94 0.011% * 0.0297% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 11.61 +/- 1.49 0.010% * 0.0327% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 12.30 +/- 1.39 0.006% * 0.0563% (0.65 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 15.96 +/- 2.29 0.002% * 0.1344% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 15.29 +/- 1.42 0.002% * 0.0869% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 9.74 +/- 0.76 0.023% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 13.11 +/- 1.11 0.004% * 0.0294% (0.34 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 20.11 +/- 1.19 0.000% * 0.2969% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 14.78 +/- 1.86 0.003% * 0.0296% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 12.35 +/- 0.93 0.005% * 0.0111% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 18.65 +/- 1.06 0.000% * 0.0854% (0.98 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 15.85 +/- 0.84 0.001% * 0.0291% (0.33 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 13.15 +/- 1.29 0.004% * 0.0074% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 14.92 +/- 1.22 0.002% * 0.0153% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 18.36 +/- 1.08 0.000% * 0.0294% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 16.53 +/- 0.62 0.001% * 0.0111% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 22.49 +/- 1.83 0.000% * 0.0287% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 20.54 +/- 0.63 0.000% * 0.0101% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 26.04 +/- 1.59 0.000% * 0.0192% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 21.41 +/- 1.00 0.000% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 850 (0.58, 0.78, 24.39 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 165.7: * O T QD1 LEU 73 - QD2 LEU 73 2.03 +/- 0.06 99.566% * 97.3141% (1.00 10.00 6.19 165.70) = 99.999% kept T QD1 LEU 63 - QD2 LEU 73 7.65 +/- 0.89 0.049% * 0.9731% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG3 LYS+ 121 6.59 +/- 0.81 0.137% * 0.1879% (0.19 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - HG3 LYS+ 121 7.92 +/- 0.70 0.037% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 10.18 +/- 0.85 0.008% * 0.5509% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 7.62 +/- 0.81 0.050% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 8.36 +/- 1.01 0.031% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 7.25 +/- 0.70 0.060% * 0.0188% (0.19 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 7.60 +/- 0.81 0.048% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 9.48 +/- 0.45 0.010% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 12.30 +/- 0.91 0.002% * 0.0813% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 16.53 +/- 0.96 0.000% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 21.30 +/- 1.24 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 19.52 +/- 0.90 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 = 172.9: * O T HB2 LYS+ 74 - HA LYS+ 74 2.63 +/- 0.13 99.747% * 99.4757% (0.64 10.00 6.31 172.94) = 100.000% kept QG2 THR 26 - HA LYS+ 74 7.37 +/- 0.25 0.221% * 0.0654% (0.42 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.40 +/- 0.98 0.004% * 0.1114% (0.72 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 13.20 +/- 1.30 0.008% * 0.0557% (0.36 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 15.16 +/- 1.04 0.003% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 13.64 +/- 1.20 0.006% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 13.80 +/- 1.10 0.005% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 14.84 +/- 0.74 0.003% * 0.0310% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 17.86 +/- 0.33 0.001% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 18.65 +/- 1.25 0.001% * 0.0466% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.02 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 172.9: * O T HG2 LYS+ 74 - HA LYS+ 74 2.65 +/- 0.28 99.661% * 99.1206% (0.80 10.00 6.28 172.94) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 9.06 +/- 0.20 0.075% * 0.0915% (0.74 1.00 0.02 8.42) = 0.000% QG2 ILE 56 - HA LYS+ 74 7.72 +/- 0.36 0.193% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 74 11.22 +/- 0.89 0.026% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 11.78 +/- 0.47 0.016% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 11.77 +/- 0.67 0.017% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 12.54 +/- 0.56 0.010% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 17.76 +/- 0.47 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 18.32 +/- 0.99 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 21.59 +/- 0.62 0.000% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.789, support = 5.56, residual support = 169.9: * O T HG3 LYS+ 74 - HA LYS+ 74 3.59 +/- 0.13 78.272% * 92.4197% (0.80 10.00 5.57 172.94) = 97.935% kept HB VAL 75 - HA LYS+ 74 4.65 +/- 0.66 21.262% * 7.1710% (0.25 1.00 5.03 27.56) = 2.064% kept QD2 LEU 71 - HA LYS+ 74 9.59 +/- 0.33 0.218% * 0.0635% (0.55 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 74 11.19 +/- 0.81 0.096% * 0.0853% (0.74 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LYS+ 74 12.13 +/- 0.41 0.053% * 0.0829% (0.72 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LYS+ 74 13.42 +/- 0.35 0.029% * 0.0906% (0.78 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LYS+ 74 12.33 +/- 0.50 0.049% * 0.0523% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LYS+ 74 14.22 +/- 0.69 0.021% * 0.0347% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 4 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 = 172.9: * T HD2 LYS+ 74 - HA LYS+ 74 2.20 +/- 0.61 99.881% * 99.2156% (0.80 10.00 5.57 172.94) = 100.000% kept QB ALA 57 - HA LYS+ 74 8.92 +/- 0.54 0.067% * 0.0861% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 9.78 +/- 0.66 0.035% * 0.0483% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 13.45 +/- 1.26 0.010% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 13.72 +/- 0.66 0.005% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 20.33 +/- 0.48 0.001% * 0.3384% (0.27 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 17.86 +/- 0.47 0.001% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 20.21 +/- 0.48 0.001% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 21.63 +/- 0.88 0.000% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 172.8: * T QE LYS+ 74 - HA LYS+ 74 3.31 +/- 0.36 98.330% * 80.3473% (0.80 10.00 0.02 172.94) = 99.928% kept HB2 PHE 72 - HA LYS+ 74 7.23 +/- 0.62 1.340% * 2.4799% (0.25 1.00 0.02 0.02) = 0.042% QB CYS 50 - HA LYS+ 74 9.85 +/- 1.31 0.268% * 8.0169% (0.80 1.00 0.02 0.02) = 0.027% HB3 ASP- 78 - HA LYS+ 74 11.79 +/- 0.29 0.057% * 3.0155% (0.30 1.00 0.02 0.02) = 0.002% HB3 ASN 69 - HA LYS+ 74 18.04 +/- 0.43 0.004% * 6.1404% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 10 structures by 0.59 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 = 172.9: * O T HA LYS+ 74 - HB2 LYS+ 74 2.63 +/- 0.13 99.982% * 99.8966% (0.64 10.00 6.31 172.94) = 100.000% kept HA THR 94 - HB2 LYS+ 74 11.84 +/- 0.67 0.013% * 0.0757% (0.49 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 13.50 +/- 0.80 0.006% * 0.0278% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.50 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 = 172.9: * O T HG2 LYS+ 74 - HB2 LYS+ 74 3.03 +/- 0.05 99.235% * 99.1206% (0.80 10.00 5.85 172.94) = 100.000% kept HG13 ILE 19 - HB2 LYS+ 74 7.82 +/- 0.64 0.386% * 0.0915% (0.74 1.00 0.02 8.42) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 8.14 +/- 0.59 0.296% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 74 11.66 +/- 0.97 0.036% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 12.78 +/- 0.58 0.018% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 13.24 +/- 0.58 0.015% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 18.90 +/- 0.71 0.002% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 14.19 +/- 0.83 0.010% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 19.61 +/- 1.27 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 22.42 +/- 0.59 0.001% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.14 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 172.9: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.57 +/- 0.14 99.543% * 97.9320% (0.80 10.00 5.27 172.94) = 100.000% kept T QD1 LEU 67 - HB2 LYS+ 74 11.27 +/- 1.43 0.023% * 0.9040% (0.74 10.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 74 6.82 +/- 0.60 0.379% * 0.0302% (0.25 1.00 0.02 27.56) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 13.25 +/- 0.51 0.006% * 0.8783% (0.72 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 74 9.55 +/- 0.50 0.041% * 0.0673% (0.55 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 15.21 +/- 0.44 0.002% * 0.0960% (0.78 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.30 +/- 0.52 0.004% * 0.0554% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 14.22 +/- 0.92 0.004% * 0.0368% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 172.9: * O T HD2 LYS+ 74 - HB2 LYS+ 74 2.61 +/- 0.33 99.817% * 97.4681% (0.80 10.00 5.27 172.94) = 100.000% kept QB ALA 57 - HB2 LYS+ 74 8.15 +/- 0.45 0.144% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 12.08 +/- 1.13 0.016% * 0.5518% (0.45 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 11.79 +/- 0.68 0.015% * 0.0474% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.82 +/- 0.75 0.001% * 0.5912% (0.49 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 13.69 +/- 0.90 0.006% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 21.42 +/- 0.76 0.000% * 0.8141% (0.67 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 21.19 +/- 0.45 0.000% * 0.3325% (0.27 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 21.78 +/- 0.99 0.000% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.67 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 = 172.9: * T QE LYS+ 74 - HB2 LYS+ 74 2.71 +/- 0.58 98.918% * 99.7560% (0.80 10.00 4.62 172.94) = 100.000% kept HB2 PHE 72 - HB2 LYS+ 74 6.92 +/- 0.81 0.930% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 LYS+ 74 10.13 +/- 1.54 0.126% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 12.34 +/- 0.66 0.024% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 18.05 +/- 0.68 0.002% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 4.47 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 = 172.9: * O T HA LYS+ 74 - HG2 LYS+ 74 2.65 +/- 0.28 99.817% * 99.7790% (0.80 10.00 6.28 172.94) = 100.000% kept HA THR 94 - HG2 LYS+ 74 10.47 +/- 0.48 0.029% * 0.0756% (0.61 1.00 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 8.74 +/- 0.59 0.093% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 11.15 +/- 0.70 0.023% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 17.76 +/- 0.47 0.001% * 0.1066% (0.09 10.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 10.26 +/- 0.68 0.036% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 172.9: * O T HB2 LYS+ 74 - HG2 LYS+ 74 3.03 +/- 0.05 98.956% * 99.3145% (0.80 10.00 5.85 172.94) = 100.000% kept QG2 THR 26 - HG2 LYS+ 74 8.27 +/- 0.47 0.258% * 0.0653% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 8.39 +/- 1.10 0.422% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 13.63 +/- 1.77 0.017% * 0.0556% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 8.28 +/- 0.64 0.278% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 15.22 +/- 1.31 0.007% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.70 +/- 1.27 0.004% * 0.1112% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 14.02 +/- 0.95 0.011% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 18.90 +/- 0.71 0.002% * 0.1061% (0.09 10.00 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 18.64 +/- 0.82 0.002% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 13.26 +/- 0.61 0.015% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 16.53 +/- 1.29 0.004% * 0.0309% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 15.94 +/- 1.37 0.005% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 19.86 +/- 1.76 0.002% * 0.0465% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 13.85 +/- 1.04 0.013% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 22.46 +/- 0.91 0.001% * 0.0119% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 21.18 +/- 1.07 0.001% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 21.88 +/- 0.45 0.001% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 21.75 +/- 2.01 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 20.89 +/- 0.83 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.26 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 = 172.9: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.890% * 99.3075% (1.00 10.00 4.54 172.94) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 5.69 +/- 0.59 0.104% * 0.0307% (0.31 1.00 0.02 27.56) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 11.38 +/- 0.60 0.001% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 12.60 +/- 1.10 0.001% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 14.07 +/- 0.75 0.000% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 14.98 +/- 0.57 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 13.89 +/- 0.59 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 14.78 +/- 0.96 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 17.86 +/- 0.60 0.000% * 0.1061% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.89 +/- 0.88 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 12.49 +/- 0.62 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 21.41 +/- 0.49 0.000% * 0.0729% (0.07 10.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 14.42 +/- 0.95 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 16.74 +/- 1.74 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 17.46 +/- 0.81 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 18.61 +/- 0.83 0.000% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 868 (1.64, 1.24, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.947, support = 4.59, residual support = 181.1: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.73 +/- 0.16 59.110% * 89.4618% (1.00 10.00 4.54 172.94) = 94.208% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.90 +/- 0.10 40.711% * 7.9861% (0.09 10.00 5.40 313.71) = 5.792% kept QB ALA 57 - HG2 LYS+ 74 7.78 +/- 0.75 0.134% * 0.0776% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.72 +/- 1.62 0.006% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.51 +/- 0.69 0.002% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 10.59 +/- 0.97 0.019% * 0.0435% (0.49 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.02 +/- 0.66 0.000% * 0.7472% (0.84 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.67 +/- 0.66 0.001% * 0.0956% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.53 +/- 0.57 0.011% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 22.53 +/- 0.73 0.000% * 0.3052% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.14 +/- 0.95 0.001% * 0.0543% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 19.97 +/- 1.00 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.23 +/- 0.77 0.003% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 22.80 +/- 1.24 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.28 +/- 1.00 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 20.01 +/- 1.27 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.86 +/- 0.70 0.000% * 0.0326% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.58 +/- 0.90 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 = 172.9: * O T QE LYS+ 74 - HG2 LYS+ 74 3.14 +/- 0.50 98.641% * 99.6238% (1.00 10.00 4.54 172.94) = 99.999% kept QB CYS 50 - HG2 LYS+ 74 8.16 +/- 1.66 0.871% * 0.0994% (1.00 1.00 0.02 0.02) = 0.001% HB2 PHE 72 - HG2 LYS+ 74 8.95 +/- 1.09 0.238% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 74 10.24 +/- 0.83 0.129% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 14.38 +/- 0.86 0.014% * 0.1065% (0.11 10.00 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 11.31 +/- 1.81 0.101% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 20.06 +/- 0.85 0.002% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 20.00 +/- 1.03 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 21.31 +/- 1.20 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 26.94 +/- 0.79 0.000% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.45 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 = 172.9: * O T HA LYS+ 74 - HG3 LYS+ 74 3.59 +/- 0.13 99.816% * 99.8966% (0.80 10.00 5.57 172.94) = 100.000% kept HA THR 94 - HG3 LYS+ 74 11.36 +/- 0.46 0.105% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 12.06 +/- 0.80 0.080% * 0.0278% (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 871 (1.48, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 172.9: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.57 +/- 0.14 99.895% * 98.5261% (0.80 10.00 5.27 172.94) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 8.68 +/- 0.41 0.077% * 0.0647% (0.53 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 15.03 +/- 1.17 0.003% * 0.8452% (0.69 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 12.44 +/- 1.73 0.014% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 16.34 +/- 1.10 0.002% * 0.2155% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 16.97 +/- 1.28 0.001% * 0.1103% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 13.97 +/- 0.88 0.004% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 18.47 +/- 0.65 0.001% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 16.17 +/- 1.24 0.002% * 0.0307% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 20.03 +/- 1.50 0.001% * 0.0462% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 172.9: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.971% * 99.1206% (1.00 10.00 4.54 172.94) = 100.000% kept QG2 ILE 56 - HG3 LYS+ 74 7.19 +/- 0.47 0.023% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 LYS+ 74 9.75 +/- 0.55 0.004% * 0.0915% (0.92 1.00 0.02 8.42) = 0.000% QB ALA 91 - HG3 LYS+ 74 12.24 +/- 0.75 0.001% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 13.78 +/- 0.91 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 17.86 +/- 0.60 0.000% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 14.45 +/- 0.78 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 14.08 +/- 0.69 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 21.24 +/- 1.05 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 24.45 +/- 0.69 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.53 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 = 172.9: * O T HD2 LYS+ 74 - HG3 LYS+ 74 2.97 +/- 0.08 99.237% * 99.2156% (1.00 10.00 4.00 172.94) = 99.999% kept QB ALA 57 - HG3 LYS+ 74 6.96 +/- 0.72 0.706% * 0.0861% (0.87 1.00 0.02 0.02) = 0.001% QD LYS+ 65 - HG3 LYS+ 74 12.58 +/- 1.60 0.024% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 12.16 +/- 0.87 0.025% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 15.58 +/- 0.73 0.005% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 22.95 +/- 0.58 0.000% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 19.28 +/- 0.73 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 20.45 +/- 0.61 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 22.42 +/- 1.12 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 172.9: * O T QE LYS+ 74 - HG3 LYS+ 74 2.56 +/- 0.46 99.415% * 99.7560% (1.00 10.00 4.00 172.94) = 100.000% kept QB CYS 50 - HG3 LYS+ 74 8.40 +/- 1.74 0.281% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 74 8.61 +/- 1.04 0.277% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 11.14 +/- 0.82 0.026% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 19.83 +/- 0.76 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.80 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 = 172.9: * T HA LYS+ 74 - HD2 LYS+ 74 2.20 +/- 0.61 99.952% * 99.6012% (0.80 10.00 5.57 172.94) = 100.000% kept HA THR 94 - HD2 LYS+ 74 9.55 +/- 0.79 0.031% * 0.0754% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 11.46 +/- 0.97 0.016% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 20.33 +/- 0.48 0.001% * 0.2184% (0.18 10.00 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 22.76 +/- 0.24 0.000% * 0.0165% (0.13 1.00 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 28.13 +/- 0.39 0.000% * 0.0607% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 4.46 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 = 172.9: * O T HB2 LYS+ 74 - HD2 LYS+ 74 2.61 +/- 0.33 99.780% * 98.0482% (0.80 10.00 5.27 172.94) = 100.000% kept T HG2 LYS+ 65 - HD2 LYS+ 74 12.28 +/- 1.61 0.014% * 0.5490% (0.45 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 74 8.72 +/- 0.34 0.090% * 0.0644% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.72 +/- 0.60 0.046% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 74 13.84 +/- 1.10 0.007% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD2 LYS+ 74 18.10 +/- 0.87 0.001% * 0.4596% (0.38 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 74 14.98 +/- 1.47 0.005% * 0.1098% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 74 12.59 +/- 1.32 0.011% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 74 17.12 +/- 0.74 0.002% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 38 10.71 +/- 0.48 0.027% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 74 14.68 +/- 1.33 0.004% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 74 14.21 +/- 1.15 0.005% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 21.19 +/- 0.45 0.000% * 0.2150% (0.18 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 20.09 +/- 1.57 0.001% * 0.1008% (0.08 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.32 +/- 0.96 0.000% * 0.1204% (0.10 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.90 +/- 0.21 0.002% * 0.0141% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 38 14.76 +/- 1.09 0.004% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 38 18.84 +/- 1.09 0.001% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 25.10 +/- 1.01 0.000% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 23.96 +/- 1.01 0.000% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 2 structures by 0.29 A, kept. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.873, support = 4.66, residual support = 178.4: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.73 +/- 0.16 31.829% * 90.7641% (1.00 10.00 4.54 172.94) = 86.254% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.38 +/- 0.13 67.808% * 6.7893% (0.07 10.00 5.43 212.94) = 13.745% kept T HG3 LYS+ 99 - QD LYS+ 38 7.60 +/- 0.30 0.068% * 0.1986% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.52 +/- 0.43 0.176% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.84 +/- 0.72 0.015% * 0.0838% (0.92 1.00 0.02 8.42) = 0.000% QG2 THR 39 - QD LYS+ 38 7.39 +/- 0.27 0.079% * 0.0121% (0.13 1.00 0.02 23.35) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.40 +/- 1.20 0.004% * 0.0906% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 11.65 +/- 0.82 0.006% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.06 +/- 1.50 0.000% * 0.9056% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 16.67 +/- 0.66 0.001% * 0.3406% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 12.54 +/- 1.04 0.004% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.17 +/- 0.85 0.003% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.33 +/- 0.69 0.006% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 22.74 +/- 0.92 0.000% * 0.3096% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.53 +/- 0.73 0.000% * 0.1990% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.73 +/- 0.73 0.000% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.86 +/- 0.70 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.75 +/- 1.13 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 22.77 +/- 0.68 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.79 +/- 0.53 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 172.9: * O T HG3 LYS+ 74 - HD2 LYS+ 74 2.97 +/- 0.08 97.245% * 99.2094% (1.00 10.00 4.00 172.94) = 99.999% kept HB VAL 75 - HD2 LYS+ 74 6.08 +/- 0.98 2.282% * 0.0306% (0.31 1.00 0.02 27.56) = 0.001% QD1 LEU 67 - HD2 LYS+ 74 11.03 +/- 1.32 0.047% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 10.40 +/- 0.84 0.058% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD LYS+ 38 8.43 +/- 0.34 0.194% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 12.65 +/- 0.98 0.018% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD LYS+ 38 10.02 +/- 0.43 0.070% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 13.84 +/- 0.85 0.010% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 12.97 +/- 0.99 0.016% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 13.30 +/- 1.10 0.014% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 12.59 +/- 0.66 0.018% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 13.32 +/- 0.43 0.012% * 0.0213% (0.21 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 13.63 +/- 0.56 0.011% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 22.95 +/- 0.58 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 18.46 +/- 0.90 0.002% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 20.73 +/- 0.75 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 172.9: * O T QE LYS+ 74 - HD2 LYS+ 74 2.21 +/- 0.03 99.806% * 99.4851% (1.00 10.00 4.00 172.94) = 100.000% kept HB2 PHE 72 - HD2 LYS+ 74 7.37 +/- 1.48 0.139% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QB CYS 50 - HD2 LYS+ 74 8.83 +/- 1.24 0.037% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 10.52 +/- 1.04 0.011% * 0.0167% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 12.04 +/- 1.12 0.005% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 19.52 +/- 0.55 0.000% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 18.39 +/- 0.97 0.000% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 16.54 +/- 0.60 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 26.00 +/- 0.51 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 29.17 +/- 0.60 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 172.9: * T HA LYS+ 74 - QE LYS+ 74 3.31 +/- 0.36 99.480% * 99.8966% (0.80 10.00 4.93 172.94) = 100.000% kept HA THR 94 - QE LYS+ 74 8.59 +/- 0.97 0.394% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 10.40 +/- 1.38 0.126% * 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 = 172.9: * T HB2 LYS+ 74 - QE LYS+ 74 2.71 +/- 0.58 99.590% * 99.4757% (0.80 10.00 4.62 172.94) = 100.000% kept QG2 THR 26 - QE LYS+ 74 8.70 +/- 0.43 0.149% * 0.0654% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 9.83 +/- 1.52 0.097% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 11.39 +/- 0.90 0.036% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 10.40 +/- 1.23 0.074% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 13.52 +/- 1.24 0.010% * 0.1114% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 14.59 +/- 0.52 0.007% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 12.76 +/- 0.90 0.016% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 12.89 +/- 0.77 0.014% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 15.68 +/- 0.84 0.006% * 0.0466% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.09 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 172.9: * O T HG2 LYS+ 74 - QE LYS+ 74 3.14 +/- 0.50 92.033% * 99.1206% (1.00 10.00 4.54 172.94) = 99.998% kept QG2 ILE 56 - QE LYS+ 74 5.18 +/- 0.76 7.432% * 0.0196% (0.20 1.00 0.02 0.02) = 0.002% HG13 ILE 19 - QE LYS+ 74 8.95 +/- 0.94 0.314% * 0.0915% (0.92 1.00 0.02 8.42) = 0.000% HG LEU 71 - QE LYS+ 74 11.63 +/- 0.94 0.058% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 14.38 +/- 0.86 0.012% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 10.78 +/- 1.03 0.066% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 11.93 +/- 0.76 0.047% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 12.27 +/- 1.40 0.030% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 17.36 +/- 1.15 0.005% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 20.88 +/- 0.74 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.03 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 172.9: * O T HG3 LYS+ 74 - QE LYS+ 74 2.56 +/- 0.46 98.597% * 99.5285% (1.00 10.00 4.00 172.94) = 99.999% kept HB VAL 75 - QE LYS+ 74 6.90 +/- 0.96 1.240% * 0.0307% (0.31 1.00 0.02 27.56) = 0.000% QD1 LEU 67 - QE LYS+ 74 9.61 +/- 0.84 0.047% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QE LYS+ 74 9.58 +/- 0.68 0.049% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 11.53 +/- 0.61 0.018% * 0.0893% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 12.76 +/- 0.52 0.011% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.20 +/- 0.61 0.015% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 11.01 +/- 0.96 0.022% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.01 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 172.9: * O T HD2 LYS+ 74 - QE LYS+ 74 2.21 +/- 0.03 99.481% * 99.2156% (1.00 10.00 4.00 172.94) = 100.000% kept QB ALA 57 - QE LYS+ 74 5.56 +/- 0.67 0.494% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QE LYS+ 74 10.19 +/- 1.31 0.014% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 74 11.50 +/- 1.09 0.006% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 13.78 +/- 1.02 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 19.52 +/- 0.55 0.000% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 14.95 +/- 0.59 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 16.63 +/- 0.87 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 17.84 +/- 0.98 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.80, 2.80, 41.81 ppm): 1 diagonal assignment: * QE LYS+ 74 - QE LYS+ 74 (1.00) kept Peak 888 (3.71, 3.71, 61.73 ppm): 1 diagonal assignment: * HA VAL 75 - HA VAL 75 (1.00) kept Peak 889 (1.00, 3.71, 61.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.1: * O T HB VAL 75 - HA VAL 75 2.84 +/- 0.22 98.560% * 99.3939% (1.00 10.00 3.44 83.14) = 100.000% kept HG3 LYS+ 74 - HA VAL 75 5.99 +/- 0.51 1.416% * 0.0307% (0.31 1.00 0.02 27.56) = 0.000% T QD1 ILE 119 - HA VAL 75 16.07 +/- 0.38 0.003% * 0.4086% (0.41 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 14.36 +/- 1.10 0.007% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA VAL 75 14.40 +/- 0.41 0.007% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 14.95 +/- 0.34 0.005% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 18.76 +/- 0.44 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 890 (0.44, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG1 VAL 75 - HA VAL 75 2.81 +/- 0.27 99.995% * 99.9055% (1.00 10.00 4.00 83.14) = 100.000% kept QD1 LEU 115 - HA VAL 75 14.78 +/- 0.47 0.005% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.03 A, kept. Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG2 VAL 75 - HA VAL 75 2.21 +/- 0.09 99.987% * 99.9036% (1.00 10.00 4.00 83.14) = 100.000% kept QG2 VAL 42 - HA VAL 75 10.67 +/- 1.31 0.013% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.71, 1.00, 35.37 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.1: * O T HA VAL 75 - HB VAL 75 2.84 +/- 0.22 99.980% * 99.7003% (1.00 10.00 3.44 83.14) = 100.000% kept HD3 PRO 58 - HB VAL 75 15.55 +/- 0.77 0.005% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 18.52 +/- 0.98 0.002% * 0.1746% (0.18 10.00 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 13.86 +/- 0.90 0.010% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 15.83 +/- 0.59 0.004% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.00, 1.00, 35.37 ppm): 1 diagonal assignment: * HB VAL 75 - HB VAL 75 (1.00) kept Peak 894 (0.44, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.1: * O T QG1 VAL 75 - HB VAL 75 2.13 +/- 0.02 99.999% * 99.9055% (1.00 10.00 3.44 83.14) = 100.000% kept QD1 LEU 115 - HB VAL 75 14.06 +/- 0.83 0.001% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 895 (0.13, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.1: * O T QG2 VAL 75 - HB VAL 75 2.12 +/- 0.02 99.979% * 99.0442% (1.00 10.00 3.31 83.14) = 100.000% kept T QG2 VAL 42 - HB VAL 75 9.58 +/- 1.43 0.021% * 0.9558% (0.97 10.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.71, 0.44, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T HA VAL 75 - QG1 VAL 75 2.81 +/- 0.27 99.946% * 99.6578% (1.00 10.00 4.00 83.14) = 100.000% kept T HA ALA 61 - QG1 VAL 75 12.44 +/- 0.94 0.022% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 75 13.48 +/- 0.89 0.013% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 12.72 +/- 0.52 0.014% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 16.14 +/- 1.03 0.004% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.03 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.1: * O T HB VAL 75 - QG1 VAL 75 2.13 +/- 0.02 99.855% * 99.7607% (1.00 10.00 3.44 83.14) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.68 +/- 0.62 0.128% * 0.0308% (0.31 1.00 0.02 27.56) = 0.000% QD2 LEU 40 - QG1 VAL 75 11.41 +/- 0.70 0.005% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG1 VAL 75 10.90 +/- 0.58 0.006% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 12.23 +/- 0.92 0.003% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 13.43 +/- 0.92 0.002% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 14.45 +/- 0.85 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 898 (0.44, 0.44, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 75 - QG1 VAL 75 (1.00) kept Peak 899 (0.13, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG2 VAL 75 - QG1 VAL 75 2.06 +/- 0.06 99.963% * 99.9036% (1.00 10.00 4.00 83.14) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 8.66 +/- 1.17 0.037% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 900 (3.71, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T HA VAL 75 - QG2 VAL 75 2.21 +/- 0.09 99.992% * 99.8572% (1.00 10.00 4.00 83.14) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 14.07 +/- 0.39 0.002% * 0.0896% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 11.77 +/- 0.45 0.005% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.79 +/- 0.47 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 16.03 +/- 0.48 0.001% * 0.0175% (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 901 (1.00, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.1: * O T HB VAL 75 - QG2 VAL 75 2.12 +/- 0.02 99.846% * 99.7607% (1.00 10.00 3.31 83.14) = 100.000% kept HG3 LYS+ 74 - QG2 VAL 75 6.42 +/- 0.27 0.134% * 0.0308% (0.31 1.00 0.02 27.56) = 0.000% QD2 LEU 40 - QG2 VAL 75 10.57 +/- 0.31 0.007% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 11.31 +/- 0.88 0.005% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 11.08 +/- 0.31 0.005% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 13.50 +/- 0.43 0.002% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 14.08 +/- 0.40 0.001% * 0.0175% (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 902 (0.44, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG1 VAL 75 - QG2 VAL 75 2.06 +/- 0.06 99.998% * 99.9055% (1.00 10.00 4.00 83.14) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 12.72 +/- 0.47 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 = 2.88, residual support = 36.1: * O T HB2 ASP- 76 - HA ASP- 76 2.95 +/- 0.12 93.970% * 99.1090% (1.00 10.00 2.88 36.10) = 99.997% kept HB2 ASP- 78 - HA ASP- 76 5.26 +/- 0.40 3.382% * 0.0720% (0.73 1.00 0.02 4.45) = 0.003% T QE LYS+ 66 - HA LEU 67 7.17 +/- 0.82 0.968% * 0.0362% (0.04 10.00 0.02 10.47) = 0.000% HB2 ASN 69 - HA LEU 67 6.11 +/- 0.69 1.649% * 0.0159% (0.16 1.00 0.02 3.02) = 0.000% T QE LYS+ 33 - HA LEU 67 13.37 +/- 2.68 0.023% * 0.0362% (0.04 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 18.59 +/- 1.21 0.002% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 21.10 +/- 0.68 0.001% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 22.89 +/- 1.29 0.000% * 0.1626% (0.16 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 76 15.97 +/- 0.18 0.004% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.37 +/- 0.44 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 26.48 +/- 1.08 0.000% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 21.97 +/- 1.40 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 906 (2.24, 5.02, 52.40 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 36.1: * O T HB3 ASP- 76 - HA ASP- 76 2.63 +/- 0.23 99.889% * 99.2676% (0.87 10.00 3.00 36.10) = 100.000% kept HG3 MET 92 - HA ASP- 76 12.09 +/- 0.83 0.014% * 0.0993% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 76 9.69 +/- 0.87 0.053% * 0.0155% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 12.25 +/- 0.69 0.012% * 0.0390% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 16.21 +/- 1.00 0.002% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 13.65 +/- 0.77 0.006% * 0.0186% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 12.10 +/- 0.99 0.015% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 19.09 +/- 0.68 0.001% * 0.1134% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 14.77 +/- 0.82 0.004% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 22.78 +/- 1.41 0.000% * 0.1629% (0.14 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 19.74 +/- 0.56 0.001% * 0.0430% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 14.83 +/- 0.74 0.004% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 24.98 +/- 1.18 0.000% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 20.46 +/- 1.60 0.001% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 24.66 +/- 1.27 0.000% * 0.0163% (0.14 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 24.57 +/- 0.94 0.000% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.01 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.88, residual support = 36.1: * O T HA ASP- 76 - HB2 ASP- 76 2.95 +/- 0.12 98.954% * 99.3094% (1.00 10.00 2.88 36.10) = 99.999% kept T HA LEU 67 - QE LYS+ 66 7.17 +/- 0.82 1.020% * 0.0515% (0.05 10.00 0.02 10.47) = 0.001% T HA LEU 67 - QE LYS+ 33 13.37 +/- 2.68 0.024% * 0.0369% (0.04 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 18.59 +/- 1.21 0.002% * 0.1481% (0.15 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 21.10 +/- 0.68 0.001% * 0.2065% (0.21 10.00 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 22.89 +/- 1.29 0.000% * 0.2476% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.90, 2.90, 42.19 ppm): 3 diagonal assignments: * HB2 ASP- 76 - HB2 ASP- 76 (1.00) kept QE LYS+ 66 - QE LYS+ 66 (0.05) kept QE LYS+ 33 - QE LYS+ 33 (0.03) kept Peak 909 (2.24, 2.90, 42.19 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.88, residual support = 36.1: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.794% * 98.9845% (0.87 10.00 2.88 36.10) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 7.83 +/- 2.03 0.180% * 0.0130% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 7.67 +/- 1.07 0.020% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 14.54 +/- 1.04 0.000% * 0.0990% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 10.82 +/- 1.04 0.002% * 0.0154% (0.14 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 15.15 +/- 1.27 0.000% * 0.0872% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 14.14 +/- 0.50 0.000% * 0.0389% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 12.67 +/- 1.52 0.001% * 0.0136% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 13.37 +/- 0.83 0.001% * 0.0235% (0.21 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 18.81 +/- 1.52 0.000% * 0.1476% (0.13 10.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 22.50 +/- 0.95 0.000% * 0.2058% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.58 +/- 0.52 0.000% * 0.1131% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 14.91 +/- 0.85 0.000% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 18.99 +/- 1.43 0.000% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 16.83 +/- 0.53 0.000% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 22.26 +/- 0.68 0.000% * 0.0428% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 19.90 +/- 1.37 0.000% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 26.13 +/- 1.05 0.000% * 0.0914% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 21.74 +/- 1.30 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 23.87 +/- 0.87 0.000% * 0.0181% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 21.89 +/- 2.16 0.000% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 26.19 +/- 1.22 0.000% * 0.0148% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 21.83 +/- 1.30 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 23.64 +/- 0.53 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 910 (5.02, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 36.1: * O T HA ASP- 76 - HB3 ASP- 76 2.63 +/- 0.23 100.000% * 99.7513% (0.87 10.00 3.00 36.10) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 22.78 +/- 1.41 0.000% * 0.2487% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 911 (2.90, 2.24, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.88, residual support = 36.1: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 98.079% * 99.3726% (0.87 10.00 2.88 36.10) = 99.999% kept HB2 ASP- 78 - HB3 ASP- 76 4.18 +/- 1.02 1.921% * 0.0722% (0.63 1.00 0.02 4.45) = 0.001% T QE LYS+ 33 - HB3 ASP- 76 18.81 +/- 1.52 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 22.50 +/- 0.95 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 76 15.94 +/- 0.48 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 25.63 +/- 0.85 0.000% * 0.0974% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 912 (2.24, 2.24, 42.19 ppm): 1 diagonal assignment: * HB3 ASP- 76 - HB3 ASP- 76 (0.75) kept Peak 913 (3.58, 3.58, 65.17 ppm): 1 diagonal assignment: * HA THR 77 - HA THR 77 (1.00) kept Peak 914 (4.28, 3.58, 65.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.8: * O T HB THR 77 - HA THR 77 2.58 +/- 0.07 99.396% * 99.3000% (1.00 10.00 3.00 37.79) = 100.000% kept HA GLU- 79 - HA THR 77 6.41 +/- 0.27 0.448% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - HA THR 77 8.41 +/- 0.53 0.090% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 77 9.59 +/- 0.42 0.039% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 10.81 +/- 0.58 0.020% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 15.13 +/- 0.91 0.003% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 18.58 +/- 0.63 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 14.81 +/- 0.54 0.003% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 23.79 +/- 0.45 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 30.14 +/- 3.69 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 24.20 +/- 1.52 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 28.56 +/- 2.21 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 915 (1.30, 3.58, 65.17 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.8: * O T QG2 THR 77 - HA THR 77 2.37 +/- 0.10 99.944% * 99.7982% (1.00 10.00 3.00 37.79) = 100.000% kept QB ALA 88 - HA THR 77 9.02 +/- 0.35 0.035% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 9.90 +/- 0.77 0.021% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 18.76 +/- 0.78 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 24.03 +/- 0.79 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 26.70 +/- 0.67 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.58, 4.28, 68.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.8: * O T HA THR 77 - HB THR 77 2.58 +/- 0.07 99.955% * 99.9104% (1.00 10.00 3.00 37.79) = 100.000% kept HD2 PRO 93 - HB THR 77 9.67 +/- 0.61 0.039% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 13.12 +/- 0.44 0.006% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 2.84, residual support = 37.8: * O T QG2 THR 77 - HB THR 77 2.15 +/- 0.01 99.967% * 99.5496% (1.00 10.00 2.84 37.79) = 100.000% kept QB ALA 88 - HB THR 77 8.51 +/- 0.54 0.029% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 77 11.81 +/- 0.74 0.004% * 0.2768% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 17.56 +/- 0.80 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 25.51 +/- 0.87 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 28.73 +/- 0.76 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 919 (3.58, 1.30, 23.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.8: * O T HA THR 77 - QG2 THR 77 2.37 +/- 0.10 99.757% * 99.9104% (1.00 10.00 3.00 37.79) = 100.000% kept HD2 PRO 93 - QG2 THR 77 6.66 +/- 0.45 0.227% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - QG2 THR 77 10.24 +/- 0.33 0.016% * 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 = 2.84, residual support = 37.8: * O T HB THR 77 - QG2 THR 77 2.15 +/- 0.01 99.742% * 99.3000% (1.00 10.00 2.84 37.79) = 100.000% kept HA ASP- 44 - QG2 THR 77 6.82 +/- 0.40 0.107% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 77 7.54 +/- 0.75 0.066% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.54 +/- 0.15 0.055% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 9.71 +/- 0.68 0.013% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 10.69 +/- 0.71 0.007% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 10.73 +/- 0.60 0.007% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 14.70 +/- 0.52 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 19.64 +/- 0.39 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 25.67 +/- 2.99 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.36 +/- 1.25 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 24.28 +/- 1.82 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 = 3.01, residual support = 37.3: * O T HB2 ASP- 78 - HA ASP- 78 2.87 +/- 0.15 98.156% * 99.6931% (1.00 10.00 3.01 37.31) = 99.999% kept HB2 ASP- 76 - HA ASP- 78 5.82 +/- 0.63 1.827% * 0.0724% (0.73 1.00 0.02 4.45) = 0.001% HB2 ASP- 86 - HA ASP- 78 12.49 +/- 0.80 0.015% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.23 +/- 0.48 0.002% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 22.78 +/- 1.43 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 22.86 +/- 1.16 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.27 +/- 0.51 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.78, 4.83, 56.44 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.3: * O T HB3 ASP- 78 - HA ASP- 78 2.84 +/- 0.18 99.908% * 99.8720% (1.00 10.00 2.31 37.31) = 100.000% kept QB CYS 50 - HA ASP- 78 9.64 +/- 0.46 0.075% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASP- 78 12.59 +/- 1.17 0.017% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 26.81 +/- 0.76 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 25.33 +/- 1.84 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 925 (4.83, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.01, residual support = 37.3: * O T HA ASP- 78 - HB2 ASP- 78 2.87 +/- 0.15 99.705% * 99.8154% (1.00 10.00 3.01 37.31) = 100.000% kept HA LEU 80 - HB2 ASP- 78 8.15 +/- 0.26 0.205% * 0.0486% (0.49 1.00 0.02 2.30) = 0.000% HA THR 23 - HB2 ASP- 78 10.25 +/- 1.07 0.073% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 12.77 +/- 1.11 0.017% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.64 +/- 0.61 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 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 = 2.49, residual support = 37.3: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.988% * 99.8720% (1.00 10.00 2.49 37.31) = 100.000% kept QB CYS 50 - HB2 ASP- 78 8.66 +/- 1.27 0.010% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASP- 78 11.33 +/- 0.97 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 26.12 +/- 0.77 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 25.19 +/- 1.76 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 = 37.3: * O T HA ASP- 78 - HB3 ASP- 78 2.84 +/- 0.18 99.661% * 99.8154% (1.00 10.00 2.31 37.31) = 100.000% kept HA LEU 80 - HB3 ASP- 78 8.17 +/- 0.85 0.266% * 0.0486% (0.49 1.00 0.02 2.30) = 0.000% HA THR 23 - HB3 ASP- 78 10.18 +/- 0.68 0.058% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 12.67 +/- 0.77 0.015% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 25.04 +/- 0.75 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 929 (2.91, 2.78, 41.22 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.49, residual support = 37.3: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.256% * 99.6931% (1.00 10.00 2.49 37.31) = 99.999% kept HB2 ASP- 76 - HB3 ASP- 78 4.40 +/- 0.70 0.744% * 0.0724% (0.73 1.00 0.02 4.45) = 0.001% HB2 ASP- 86 - HB3 ASP- 78 14.22 +/- 0.67 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 18.43 +/- 0.56 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 22.15 +/- 1.47 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 21.38 +/- 1.31 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.64 +/- 0.48 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 = 4.12, residual support = 54.0: * O T HB2 GLU- 79 - HA GLU- 79 2.86 +/- 0.19 99.985% * 98.4729% (1.00 10.00 4.12 54.04) = 100.000% kept HG3 GLU- 25 - HA GLU- 79 13.83 +/- 0.58 0.009% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 79 16.15 +/- 1.00 0.004% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 18.06 +/- 1.79 0.002% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.69 +/- 0.86 0.000% * 0.9503% (0.97 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 25.63 +/- 3.87 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 21.87 +/- 0.73 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 3.47, residual support = 54.0: * O T QG GLU- 79 - HA GLU- 79 2.55 +/- 0.24 99.998% * 99.7507% (1.00 10.00 3.47 54.04) = 100.000% kept QG GLN 32 - HA GLU- 79 18.40 +/- 1.30 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 21.01 +/- 0.42 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 23.42 +/- 0.57 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 28.81 +/- 0.70 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 29.12 +/- 0.51 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.85 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 = 4.12, residual support = 54.0: * O T HA GLU- 79 - HB2 GLU- 79 2.86 +/- 0.19 99.711% * 99.4064% (1.00 10.00 4.12 54.04) = 100.000% kept HB THR 77 - HB2 GLU- 79 7.94 +/- 0.32 0.250% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 12.37 +/- 0.70 0.018% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 79 12.87 +/- 0.65 0.014% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 16.17 +/- 0.82 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 17.72 +/- 1.23 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 21.94 +/- 0.87 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 24.26 +/- 0.65 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 26.44 +/- 3.94 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 935 (2.31, 2.31, 31.53 ppm): 1 diagonal assignment: * HB2 GLU- 79 - HB2 GLU- 79 (1.00) kept Peak 936 (2.38, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 54.0: * O T QG GLU- 79 - HB2 GLU- 79 2.30 +/- 0.10 99.999% * 99.7507% (1.00 10.00 3.30 54.04) = 100.000% kept QG GLN 32 - HB2 GLU- 79 17.09 +/- 1.43 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 19.24 +/- 0.65 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 21.50 +/- 0.79 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 27.17 +/- 1.01 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 27.27 +/- 0.76 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 = 3.47, residual support = 54.0: * O T HA GLU- 79 - QG GLU- 79 2.55 +/- 0.24 99.893% * 99.4064% (1.00 10.00 3.47 54.04) = 100.000% kept HB THR 77 - QG GLU- 79 8.64 +/- 0.37 0.083% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 12.26 +/- 0.74 0.009% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 12.45 +/- 0.80 0.010% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 15.83 +/- 1.15 0.002% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 17.35 +/- 1.30 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 20.56 +/- 0.89 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 22.14 +/- 0.88 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 23.19 +/- 3.52 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.31, 2.38, 37.37 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 54.0: * O T HB2 GLU- 79 - QG GLU- 79 2.30 +/- 0.10 99.985% * 99.5443% (1.00 10.00 3.30 54.04) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 10.72 +/- 1.07 0.012% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 15.68 +/- 1.08 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 17.01 +/- 1.91 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 19.73 +/- 1.00 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 21.96 +/- 1.14 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 20.69 +/- 3.50 0.001% * 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 = 5.71, residual support = 86.2: * T QD1 LEU 80 - HA LEU 80 2.56 +/- 0.64 99.881% * 98.6414% (0.65 10.00 5.71 86.23) = 100.000% kept T QD2 LEU 98 - HA LEU 80 12.78 +/- 0.63 0.016% * 0.9864% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 80 9.89 +/- 0.59 0.082% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 12.68 +/- 0.68 0.017% * 0.1274% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 18.87 +/- 0.82 0.001% * 0.1408% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 17.13 +/- 0.58 0.003% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.04 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.24, residual support = 86.2: * O HA LEU 80 - HB2 LEU 80 2.63 +/- 0.23 97.678% * 98.8616% (1.00 5.24 86.23) = 99.993% kept HA THR 23 - HB2 LEU 80 5.71 +/- 1.09 1.920% * 0.3022% (0.80 0.02 5.69) = 0.006% HB THR 23 - HB2 LEU 80 7.85 +/- 1.06 0.190% * 0.3642% (0.97 0.02 5.69) = 0.001% HA ASP- 78 - HB2 LEU 80 8.03 +/- 0.75 0.210% * 0.1837% (0.49 0.02 2.30) = 0.000% HA ASP- 105 - HB2 LEU 80 20.77 +/- 0.87 0.000% * 0.2884% (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 = 5.07, residual support = 86.2: * O T QD1 LEU 80 - HB2 LEU 80 2.68 +/- 0.38 99.805% * 97.5236% (0.65 10.00 5.07 86.23) = 99.999% kept T QG2 VAL 41 - HB2 LEU 80 11.03 +/- 0.49 0.032% * 1.2592% (0.84 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 11.03 +/- 0.57 0.032% * 0.9752% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 80 8.48 +/- 0.64 0.125% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 17.07 +/- 1.01 0.002% * 0.1392% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 15.34 +/- 0.87 0.004% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 5.52, residual support = 82.4: * T HA LEU 80 - QD1 LEU 80 2.56 +/- 0.64 58.151% * 92.3909% (0.65 10.00 5.71 86.23) = 95.282% kept HA THR 23 - QD1 LEU 80 3.05 +/- 1.11 39.589% * 6.7150% (0.52 1.00 1.82 5.69) = 4.715% kept HB THR 23 - QD1 LEU 80 4.84 +/- 1.04 1.838% * 0.0892% (0.62 1.00 0.02 5.69) = 0.003% HA ASP- 78 - QD1 LEU 80 7.25 +/- 0.77 0.317% * 0.0450% (0.31 1.00 0.02 2.30) = 0.000% T HA LEU 80 - QD2 LEU 98 12.78 +/- 0.63 0.009% * 0.5296% (0.37 10.00 0.02 0.02) = 0.000% HA ASP- 105 - QD2 LEU 98 8.98 +/- 0.77 0.083% * 0.0405% (0.28 1.00 0.02 0.66) = 0.000% HA THR 23 - QD2 LEU 98 13.45 +/- 0.63 0.005% * 0.0424% (0.30 1.00 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 13.92 +/- 0.56 0.004% * 0.0511% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 18.48 +/- 1.14 0.001% * 0.0706% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 16.26 +/- 0.50 0.002% * 0.0258% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 948 (0.56, 0.56, 25.66 ppm): 2 diagonal assignments: * QD1 LEU 80 - QD1 LEU 80 (0.42) kept QD2 LEU 98 - QD2 LEU 98 (0.24) kept Peak 949 (4.10, 4.10, 60.05 ppm): 1 diagonal assignment: * HA LYS+ 81 - HA LYS+ 81 (1.00) kept Peak 950 (1.87, 4.10, 60.05 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 107.4: * O T QB LYS+ 81 - HA LYS+ 81 2.38 +/- 0.10 99.925% * 97.5498% (1.00 10.00 4.97 107.36) = 100.000% kept HB3 GLN 90 - HA LYS+ 81 8.33 +/- 0.68 0.065% * 0.0967% (0.99 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 19.70 +/- 1.42 0.000% * 0.8462% (0.87 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 13.79 +/- 2.20 0.006% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 81 16.23 +/- 0.69 0.001% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 19.12 +/- 2.11 0.001% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 16.03 +/- 0.50 0.001% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 18.93 +/- 0.96 0.000% * 0.0708% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 19.78 +/- 0.48 0.000% * 0.0941% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 20.27 +/- 0.63 0.000% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 29.95 +/- 1.21 0.000% * 0.7811% (0.80 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 22.90 +/- 0.74 0.000% * 0.0875% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 27.96 +/- 0.76 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 25.40 +/- 1.00 0.000% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 31.28 +/- 0.84 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.56, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 107.4: * O T QG LYS+ 81 - HA LYS+ 81 2.37 +/- 0.23 99.996% * 98.1658% (1.00 10.00 5.25 107.36) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 18.59 +/- 1.19 0.001% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 22.13 +/- 0.76 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 81 13.86 +/- 1.37 0.003% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 22.33 +/- 0.90 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 107.4: * T QD LYS+ 81 - HA LYS+ 81 3.49 +/- 0.51 99.943% * 99.7569% (1.00 10.00 3.44 107.36) = 100.000% kept HB VAL 43 - HA LYS+ 81 12.91 +/- 0.68 0.055% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA LYS+ 81 24.59 +/- 0.63 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.94 +/- 0.94 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.12 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 = 107.4: * T QE LYS+ 81 - HA LYS+ 81 3.13 +/- 0.58 99.985% * 99.9825% (1.00 10.00 3.44 107.36) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 14.49 +/- 0.80 0.015% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.91 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 = 107.4: * O T HA LYS+ 81 - QB LYS+ 81 2.38 +/- 0.10 99.877% * 98.7606% (1.00 10.00 4.97 107.36) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.44 +/- 0.27 0.109% * 0.0733% (0.07 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 19.58 +/- 1.16 0.000% * 0.6389% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 11.63 +/- 1.18 0.009% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 19.12 +/- 2.11 0.001% * 0.1133% (0.11 10.00 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 13.71 +/- 0.62 0.003% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 22.94 +/- 0.69 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 24.41 +/- 0.65 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 22.29 +/- 1.04 0.000% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 32.51 +/- 1.07 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 28.11 +/- 0.59 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 26.85 +/- 1.16 0.000% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 33.92 +/- 1.47 0.000% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 25.84 +/- 1.57 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.87, 1.87, 32.96 ppm): 2 diagonal assignments: * QB LYS+ 81 - QB LYS+ 81 (1.00) kept HB3 PRO 52 - HB3 PRO 52 (0.02) kept Peak 956 (1.56, 1.87, 32.96 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.29, residual support = 107.4: * O T QG LYS+ 81 - QB LYS+ 81 2.08 +/- 0.02 99.965% * 97.8497% (1.00 10.00 5.29 107.36) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 18.58 +/- 1.05 0.000% * 0.9698% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 20.84 +/- 0.83 0.000% * 0.8173% (0.84 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 8.73 +/- 1.19 0.030% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 16.57 +/- 1.49 0.000% * 0.1113% (0.11 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 18.05 +/- 2.26 0.000% * 0.1122% (0.11 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 14.43 +/- 1.15 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 12.48 +/- 1.39 0.003% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 28.18 +/- 1.47 0.000% * 0.0938% (0.10 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 22.10 +/- 0.84 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 107.4: * O T QD LYS+ 81 - QB LYS+ 81 2.16 +/- 0.17 99.997% * 99.6151% (1.00 10.00 3.74 107.36) = 100.000% kept HB VAL 43 - QB LYS+ 81 13.49 +/- 0.58 0.002% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 18.44 +/- 2.36 0.000% * 0.1143% (0.11 10.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 23.63 +/- 0.54 0.000% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 16.88 +/- 1.47 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 23.01 +/- 0.81 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 21.66 +/- 1.22 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 25.30 +/- 1.32 0.000% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 107.4: * QE LYS+ 81 - QB LYS+ 81 2.80 +/- 0.50 99.934% * 99.8347% (1.00 3.74 107.36) = 100.000% kept HB3 TRP 49 - QB LYS+ 81 14.21 +/- 0.99 0.008% * 0.0934% (0.18 0.02 0.02) = 0.000% HB3 TRP 49 - HB3 PRO 52 10.77 +/- 1.23 0.055% * 0.0107% (0.02 0.02 0.02) = 0.000% QE LYS+ 81 - HB3 PRO 52 17.19 +/- 2.36 0.003% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 959 (4.10, 1.56, 25.02 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 107.4: * O T HA LYS+ 81 - QG LYS+ 81 2.37 +/- 0.23 99.875% * 98.8267% (1.00 10.00 5.25 107.36) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.15 +/- 0.47 0.068% * 0.0464% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 9.31 +/- 0.46 0.033% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 18.59 +/- 1.19 0.001% * 0.2174% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 22.13 +/- 0.76 0.000% * 0.4732% (0.48 10.00 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 14.04 +/- 0.79 0.003% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 10.57 +/- 0.74 0.015% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 18.11 +/- 1.30 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 24.73 +/- 0.74 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 22.05 +/- 2.80 0.000% * 0.0362% (0.37 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 19.21 +/- 1.56 0.001% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 19.25 +/- 0.89 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 17.52 +/- 1.96 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 22.57 +/- 1.21 0.000% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 17.55 +/- 1.58 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 25.32 +/- 1.09 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 22.35 +/- 0.85 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 32.15 +/- 1.07 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 19.63 +/- 1.22 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 23.05 +/- 1.58 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 27.27 +/- 0.58 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 960 (1.87, 1.56, 25.02 ppm): 45 chemical-shift based assignments, quality = 0.827, support = 5.37, residual support = 119.5: * O T QB LYS+ 81 - QG LYS+ 81 2.08 +/- 0.02 46.783% * 57.8388% (1.00 10.00 5.29 107.36) = 71.275% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.25 +/- 0.07 29.796% * 26.7248% (0.46 10.00 5.66 154.61) = 20.975% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.35 +/- 0.10 23.169% * 12.6979% (0.22 10.00 5.29 136.06) = 7.749% kept HB ILE 103 - HG2 LYS+ 106 6.10 +/- 0.75 0.101% * 0.0106% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.32 +/- 0.33 0.064% * 0.0114% (0.20 1.00 0.02 19.60) = 0.000% HB3 GLN 90 - QG LYS+ 81 8.80 +/- 1.18 0.012% * 0.0573% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 6.40 +/- 0.61 0.066% * 0.0104% (0.18 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 16.43 +/- 0.77 0.000% * 0.5771% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.41 +/- 0.59 0.000% * 0.5582% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.06 +/- 1.31 0.003% * 0.0157% (0.27 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.53 +/- 1.05 0.000% * 0.2763% (0.48 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 13.72 +/- 2.21 0.001% * 0.0144% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 18.05 +/- 2.26 0.000% * 0.0892% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.84 +/- 0.83 0.000% * 0.2769% (0.48 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 18.58 +/- 1.05 0.000% * 0.1273% (0.22 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.59 +/- 1.26 0.000% * 0.1228% (0.21 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 14.52 +/- 1.67 0.001% * 0.0222% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 15.13 +/- 0.65 0.000% * 0.0217% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.91 +/- 1.40 0.000% * 0.0502% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 13.81 +/- 0.87 0.001% * 0.0092% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 18.06 +/- 1.12 0.000% * 0.0420% (0.73 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 16.57 +/- 1.49 0.000% * 0.0196% (0.03 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 12.87 +/- 0.93 0.001% * 0.0032% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 16.32 +/- 0.89 0.000% * 0.0126% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 20.36 +/- 0.59 0.000% * 0.0483% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 18.91 +/- 1.62 0.000% * 0.0248% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 18.99 +/- 1.17 0.000% * 0.0231% (0.40 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 22.45 +/- 0.70 0.000% * 0.0519% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 20.32 +/- 1.97 0.000% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.84 +/- 1.53 0.000% * 0.0048% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.92 +/- 0.88 0.000% * 0.0072% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 20.65 +/- 1.50 0.000% * 0.0110% (0.19 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 23.85 +/- 1.09 0.000% * 0.0201% (0.35 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.92 +/- 0.88 0.000% * 0.0463% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 26.52 +/- 0.75 0.000% * 0.0327% (0.57 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 28.18 +/- 1.47 0.000% * 0.0427% (0.07 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 17.45 +/- 0.83 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 26.93 +/- 0.77 0.000% * 0.0274% (0.47 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 26.58 +/- 1.43 0.000% * 0.0240% (0.42 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 23.52 +/- 1.02 0.000% * 0.0078% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 22.93 +/- 2.49 0.000% * 0.0043% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.28 +/- 0.83 0.000% * 0.0017% (0.03 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 25.50 +/- 0.78 0.000% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.02 +/- 1.27 0.000% * 0.0037% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 29.46 +/- 0.72 0.000% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 961 (1.56, 1.56, 25.02 ppm): 3 diagonal assignments: * QG LYS+ 81 - QG LYS+ 81 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.40) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.22) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 107.4: * O T QD LYS+ 81 - QG LYS+ 81 2.06 +/- 0.02 99.953% * 98.8994% (1.00 10.00 4.12 107.36) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 8.67 +/- 1.66 0.037% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 13.38 +/- 0.56 0.001% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 11.12 +/- 0.60 0.004% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 13.86 +/- 0.88 0.001% * 0.0469% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 14.66 +/- 1.85 0.001% * 0.0472% (0.48 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 19.65 +/- 1.26 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 13.68 +/- 1.24 0.001% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 22.44 +/- 0.88 0.000% * 0.4735% (0.48 10.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 23.91 +/- 0.55 0.000% * 0.0987% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 21.81 +/- 0.82 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 21.97 +/- 1.64 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 963 (3.11, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 107.4: * O QE LYS+ 81 - QG LYS+ 81 2.16 +/- 0.14 99.996% * 99.5184% (1.00 4.12 107.36) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 12.81 +/- 1.32 0.003% * 0.0847% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 18.66 +/- 1.49 0.000% * 0.1064% (0.22 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 22.21 +/- 1.07 0.000% * 0.2314% (0.48 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 22.53 +/- 1.10 0.000% * 0.0186% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 30.05 +/- 0.80 0.000% * 0.0405% (0.08 0.02 0.02) = 0.000% Distance limit 3.90 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 = 107.4: * T HA LYS+ 81 - QD LYS+ 81 3.49 +/- 0.51 99.977% * 99.7133% (1.00 10.00 3.44 107.36) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 18.92 +/- 1.52 0.005% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 15.73 +/- 0.64 0.015% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 26.42 +/- 0.63 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 23.30 +/- 1.19 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 33.55 +/- 1.49 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 28.83 +/- 0.86 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 107.4: * O T QB LYS+ 81 - QD LYS+ 81 2.16 +/- 0.17 99.932% * 98.9997% (1.00 10.00 3.74 107.36) = 100.000% kept HB3 GLN 90 - QD LYS+ 81 8.39 +/- 1.33 0.063% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 18.44 +/- 2.36 0.000% * 0.1528% (0.15 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 81 14.05 +/- 2.24 0.003% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 17.17 +/- 1.05 0.001% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 18.60 +/- 1.62 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 18.88 +/- 1.39 0.000% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 17.00 +/- 0.55 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 20.06 +/- 0.48 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 21.29 +/- 0.80 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 23.57 +/- 0.95 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 29.59 +/- 1.16 0.000% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 28.11 +/- 0.76 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 24.63 +/- 1.20 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 30.75 +/- 1.07 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.01 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 107.4: * O T QG LYS+ 81 - QD LYS+ 81 2.06 +/- 0.02 99.999% * 98.1658% (1.00 10.00 4.12 107.36) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 81 19.65 +/- 1.26 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 22.44 +/- 0.88 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 81 14.64 +/- 1.50 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 22.14 +/- 1.42 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 = 107.4: * O QE LYS+ 81 - QD LYS+ 81 2.09 +/- 0.03 99.997% * 99.8834% (1.00 3.00 107.36) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 12.61 +/- 1.45 0.003% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.29 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 = 107.4: * T HA LYS+ 81 - QE LYS+ 81 3.13 +/- 0.58 99.985% * 99.7133% (1.00 10.00 3.44 107.36) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 17.83 +/- 1.27 0.004% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 15.69 +/- 0.65 0.010% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 26.29 +/- 0.67 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 22.11 +/- 1.27 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 32.63 +/- 1.35 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 27.96 +/- 0.95 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.20) kept Peak 975 (3.99, 4.20, 61.23 ppm): 20 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 34.8: * O T HB2 SER 82 - HA SER 82 2.75 +/- 0.10 98.431% * 97.1708% (0.95 10.00 2.96 34.81) = 99.999% kept HA GLU- 29 - HA GLU- 25 5.75 +/- 0.20 1.232% * 0.0289% (0.28 1.00 0.02 0.25) = 0.000% T HB2 SER 82 - HA GLU- 25 9.58 +/- 0.88 0.069% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA ALA 88 - HA SER 82 7.72 +/- 0.17 0.207% * 0.0785% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 16.97 +/- 1.24 0.002% * 0.9717% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 10.17 +/- 0.27 0.039% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 12.85 +/- 0.30 0.010% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 16.56 +/- 0.73 0.002% * 0.0891% (0.87 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 21.08 +/- 0.80 0.001% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.29 +/- 0.70 0.001% * 0.1368% (0.13 10.00 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 24.21 +/- 0.52 0.000% * 0.4223% (0.41 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 18.48 +/- 0.69 0.001% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 17.07 +/- 0.46 0.002% * 0.0298% (0.29 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 21.28 +/- 0.66 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 18.04 +/- 0.58 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 20.83 +/- 1.70 0.001% * 0.0540% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 22.16 +/- 0.74 0.000% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 29.58 +/- 0.60 0.000% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 26.20 +/- 1.51 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 30.86 +/- 0.60 0.000% * 0.0137% (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 976 (3.85, 4.20, 61.23 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 34.8: * O T HB3 SER 82 - HA SER 82 2.90 +/- 0.21 99.675% * 98.8194% (1.00 10.00 2.00 34.81) = 100.000% kept T HB3 SER 82 - HA GLU- 25 9.26 +/- 0.92 0.128% * 0.3201% (0.32 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 82 10.33 +/- 0.23 0.053% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 8.92 +/- 0.26 0.128% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 20.05 +/- 0.88 0.001% * 0.1956% (0.20 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 18.27 +/- 0.71 0.002% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 18.18 +/- 2.73 0.003% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 16.59 +/- 0.39 0.003% * 0.0267% (0.27 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 17.04 +/- 0.57 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 22.04 +/- 1.90 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 23.24 +/- 0.75 0.000% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.59 +/- 0.47 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 23.58 +/- 0.81 0.000% * 0.0634% (0.06 10.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 26.23 +/- 2.51 0.000% * 0.0857% (0.87 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 25.07 +/- 0.96 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 25.50 +/- 0.42 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 27.75 +/- 1.49 0.000% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 27.14 +/- 0.57 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 977 (4.20, 3.99, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 34.8: * O T HA SER 82 - HB2 SER 82 2.75 +/- 0.10 99.858% * 97.8439% (0.95 10.00 2.96 34.81) = 100.000% kept T HA GLU- 25 - HB2 SER 82 9.58 +/- 0.88 0.070% * 0.5935% (0.57 10.00 0.02 0.02) = 0.000% T HA SER 82 - HA SER 48 16.97 +/- 1.24 0.002% * 0.5372% (0.52 10.00 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 10.15 +/- 0.68 0.043% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.29 +/- 0.70 0.001% * 0.2061% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 21.08 +/- 0.80 0.001% * 0.3259% (0.32 10.00 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 12.56 +/- 0.31 0.011% * 0.0128% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 12.90 +/- 0.21 0.009% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 24.21 +/- 0.52 0.000% * 0.3397% (0.33 10.00 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 16.81 +/- 0.91 0.002% * 0.0202% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 19.11 +/- 0.84 0.001% * 0.0367% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 21.00 +/- 0.41 0.001% * 0.0149% (0.14 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 21.66 +/- 1.23 0.000% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 20.71 +/- 1.31 0.001% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 28.20 +/- 0.81 0.000% * 0.0272% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.99, 3.99, 61.93 ppm): 3 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.89) kept HA SER 48 - HA SER 48 (0.49) kept HA VAL 70 - HA VAL 70 (0.14) kept Peak 979 (3.85, 3.99, 61.93 ppm): 27 chemical-shift based assignments, quality = 0.946, support = 2.37, residual support = 34.8: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.579% * 96.7159% (0.95 10.00 2.37 34.81) = 100.000% kept HB THR 39 - HA VAL 70 4.70 +/- 0.61 0.379% * 0.0281% (0.27 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA VAL 70 7.82 +/- 0.56 0.014% * 0.2307% (0.23 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 9.57 +/- 0.63 0.004% * 0.3435% (0.34 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 13.72 +/- 2.19 0.001% * 0.2913% (0.28 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 7.62 +/- 0.85 0.019% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 12.24 +/- 0.17 0.001% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 17.67 +/- 1.37 0.000% * 0.5310% (0.52 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 11.68 +/- 0.65 0.001% * 0.0190% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 13.78 +/- 0.47 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 23.18 +/- 1.98 0.000% * 0.6257% (0.61 10.00 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 16.52 +/- 0.77 0.000% * 0.0548% (0.54 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 22.43 +/- 0.81 0.000% * 0.3358% (0.33 10.00 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 14.69 +/- 0.70 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 22.24 +/- 0.78 0.000% * 0.0808% (0.79 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 26.51 +/- 1.27 0.000% * 0.2172% (0.21 10.00 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 24.68 +/- 2.68 0.000% * 0.0839% (0.82 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 23.81 +/- 0.96 0.000% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 24.16 +/- 1.85 0.000% * 0.0461% (0.45 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 20.68 +/- 1.02 0.000% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 21.61 +/- 0.72 0.000% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 22.70 +/- 0.69 0.000% * 0.0301% (0.29 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 21.59 +/- 0.58 0.000% * 0.0164% (0.16 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 26.73 +/- 0.53 0.000% * 0.0444% (0.43 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 26.28 +/- 0.47 0.000% * 0.0299% (0.29 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 21.74 +/- 1.19 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 29.31 +/- 0.45 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 = 34.8: * O T HA SER 82 - HB3 SER 82 2.90 +/- 0.21 99.869% * 99.1601% (1.00 10.00 2.00 34.81) = 99.999% kept T HA GLU- 25 - HB3 SER 82 9.26 +/- 0.92 0.129% * 0.6014% (0.61 10.00 0.02 0.02) = 0.001% T HA CYS 53 - HB3 SER 82 21.34 +/- 1.26 0.001% * 0.1737% (0.18 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB3 SER 82 18.68 +/- 0.88 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 27.48 +/- 0.94 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.99, 3.85, 61.93 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.37, residual support = 34.8: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.996% * 97.6038% (0.95 10.00 2.37 34.81) = 100.000% kept HA ALA 88 - HB3 SER 82 9.70 +/- 0.25 0.004% * 0.0789% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 17.67 +/- 1.37 0.000% * 0.9760% (0.95 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 13.80 +/- 1.00 0.000% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 21.83 +/- 1.74 0.000% * 0.5429% (0.53 10.00 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 15.90 +/- 0.95 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 22.43 +/- 0.81 0.000% * 0.4242% (0.41 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 19.80 +/- 0.89 0.000% * 0.0925% (0.90 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 19.57 +/- 1.04 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 29.40 +/- 0.74 0.000% * 0.0424% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 982 (3.85, 3.85, 61.93 ppm): 1 diagonal assignment: * HB3 SER 82 - HB3 SER 82 (1.00) kept Peak 983 (3.81, 3.81, 65.84 ppm): 1 diagonal assignment: * HA VAL 83 - HA VAL 83 (1.00) kept Peak 984 (1.66, 3.81, 65.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.0: * O T HB VAL 83 - HA VAL 83 2.95 +/- 0.11 99.971% * 96.5761% (0.90 10.00 3.97 87.05) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 13.38 +/- 1.04 0.014% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 17.72 +/- 0.79 0.002% * 0.4828% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 20.84 +/- 0.95 0.001% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 23.56 +/- 1.14 0.000% * 1.0187% (0.95 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 16.31 +/- 1.24 0.004% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 16.75 +/- 0.53 0.003% * 0.0240% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 16.97 +/- 1.33 0.003% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 23.63 +/- 0.64 0.000% * 0.1039% (0.97 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 24.05 +/- 0.56 0.000% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 28.76 +/- 0.86 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 29.45 +/- 1.07 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 4.2, residual support = 87.0: * O T QG1 VAL 83 - HA VAL 83 2.20 +/- 0.15 98.964% * 99.5865% (0.87 10.00 4.20 87.05) = 99.999% kept QD2 LEU 80 - HA VAL 83 5.07 +/- 0.81 0.924% * 0.0919% (0.80 1.00 0.02 0.02) = 0.001% QG2 ILE 89 - HA VAL 83 7.14 +/- 0.17 0.090% * 0.0286% (0.25 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 9.22 +/- 0.56 0.020% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 16.88 +/- 0.65 0.001% * 0.1108% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 15.58 +/- 0.50 0.001% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 19.89 +/- 0.72 0.000% * 0.0877% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 4.44, residual support = 87.0: * O T QG2 VAL 83 - HA VAL 83 2.67 +/- 0.22 99.106% * 99.8380% (1.00 10.00 4.44 87.05) = 99.999% kept QD1 ILE 89 - HA VAL 83 6.22 +/- 0.49 0.769% * 0.0895% (0.90 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HA VAL 83 8.98 +/- 1.08 0.125% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.01 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.0: * O T HA VAL 83 - HB VAL 83 2.95 +/- 0.11 99.993% * 97.8171% (0.90 10.00 3.97 87.05) = 100.000% kept T HA GLU- 100 - HB VAL 83 19.28 +/- 0.70 0.001% * 0.9760% (0.89 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB VAL 83 21.03 +/- 0.93 0.001% * 0.9695% (0.89 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 20.40 +/- 0.74 0.001% * 0.1936% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 16.30 +/- 1.06 0.004% * 0.0439% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.777, support = 4.26, residual support = 86.9: * O T QG1 VAL 83 - HB VAL 83 2.12 +/- 0.02 76.741% * 99.1296% (0.78 10.00 4.27 87.05) = 99.833% kept QD2 LEU 80 - HB VAL 83 3.15 +/- 1.00 23.124% * 0.5503% (0.72 1.00 0.12 0.02) = 0.167% QG2 ILE 89 - HB VAL 83 6.48 +/- 0.38 0.109% * 0.0285% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 8.27 +/- 0.53 0.024% * 0.0470% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 14.80 +/- 0.58 0.001% * 0.0470% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 17.35 +/- 0.61 0.000% * 0.1103% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 19.00 +/- 0.81 0.000% * 0.0873% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 990 (0.08, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.5, residual support = 87.0: * O T QG2 VAL 83 - HB VAL 83 2.12 +/- 0.02 99.760% * 99.8380% (0.90 10.00 4.50 87.05) = 100.000% kept QD1 ILE 89 - HB VAL 83 6.21 +/- 0.65 0.209% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 8.64 +/- 0.89 0.030% * 0.0725% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 991 (3.81, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.2, residual support = 87.0: * O T HA VAL 83 - QG1 VAL 83 2.20 +/- 0.15 99.996% * 99.7372% (0.87 10.00 4.20 87.05) = 100.000% kept HA GLU- 100 - QG1 VAL 83 14.61 +/- 0.62 0.001% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QG1 VAL 83 14.91 +/- 0.70 0.001% * 0.0447% (0.39 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 18.37 +/- 0.75 0.000% * 0.0989% (0.86 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 15.47 +/- 0.66 0.001% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 87.0: * O T HB VAL 83 - QG1 VAL 83 2.12 +/- 0.02 99.980% * 99.3915% (0.78 10.00 4.27 87.05) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 9.87 +/- 0.86 0.012% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 12.38 +/- 1.09 0.003% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 14.05 +/- 0.74 0.001% * 0.0497% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 13.99 +/- 1.09 0.001% * 0.0416% (0.33 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 16.51 +/- 0.67 0.000% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 13.93 +/- 0.55 0.001% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 18.29 +/- 1.04 0.000% * 0.1048% (0.82 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 19.49 +/- 0.75 0.000% * 0.1070% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 20.72 +/- 0.44 0.000% * 0.0456% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 23.37 +/- 0.91 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 23.88 +/- 1.03 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 = 4.75, residual support = 87.0: * O T QG2 VAL 83 - QG1 VAL 83 2.06 +/- 0.06 99.450% * 99.0399% (0.87 10.00 4.75 87.05) = 99.998% kept T QD1 ILE 89 - QG1 VAL 83 5.91 +/- 0.65 0.211% * 0.8882% (0.78 10.00 0.02 0.02) = 0.002% QD2 LEU 31 - QG1 VAL 83 6.09 +/- 0.89 0.340% * 0.0719% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 995 (3.81, 0.08, 62.25 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 87.0: * O T HA VAL 83 - QG2 VAL 83 2.67 +/- 0.22 99.983% * 99.7372% (1.00 10.00 4.44 87.05) = 100.000% kept HB2 CYS 53 - QG2 VAL 83 12.89 +/- 0.57 0.009% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QG2 VAL 83 14.81 +/- 0.75 0.004% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 16.49 +/- 0.69 0.002% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 15.90 +/- 0.92 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.66, 0.08, 62.25 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 4.5, residual support = 87.0: * O T HB VAL 83 - QG2 VAL 83 2.12 +/- 0.02 99.959% * 99.3915% (0.90 10.00 4.50 87.05) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 8.50 +/- 0.79 0.029% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 12.60 +/- 0.68 0.002% * 0.0497% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 11.73 +/- 0.58 0.004% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 13.60 +/- 1.13 0.002% * 0.0416% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 13.14 +/- 1.05 0.002% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 17.38 +/- 0.93 0.000% * 0.1048% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 16.94 +/- 0.91 0.000% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 17.86 +/- 0.62 0.000% * 0.1070% (0.97 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 18.38 +/- 0.52 0.000% * 0.0456% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 21.94 +/- 0.72 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 22.49 +/- 0.97 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.60, 0.08, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.75, residual support = 87.0: * O T QG1 VAL 83 - QG2 VAL 83 2.06 +/- 0.06 93.177% * 98.8761% (0.87 10.00 4.75 87.05) = 99.963% kept QD2 LEU 80 - QG2 VAL 83 3.60 +/- 0.72 5.792% * 0.5489% (0.80 1.00 0.12 0.02) = 0.034% T QG2 ILE 89 - QG2 VAL 83 4.55 +/- 0.39 0.879% * 0.2842% (0.25 10.00 0.02 0.02) = 0.003% QD1 LEU 73 - QG2 VAL 83 6.17 +/- 0.50 0.146% * 0.0469% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 11.08 +/- 0.47 0.004% * 0.0469% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 13.08 +/- 0.69 0.002% * 0.1100% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 14.64 +/- 0.69 0.001% * 0.0871% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 998 (0.08, 0.08, 62.25 ppm): 1 diagonal assignment: * QG2 VAL 83 - QG2 VAL 83 (1.00) kept Peak 999 (3.68, 3.68, 55.33 ppm): 1 diagonal assignment: * HA ALA 84 - HA ALA 84 (0.93) kept Peak 1000 (1.35, 3.68, 55.33 ppm): 17 chemical-shift based assignments, quality = 0.931, support = 2.96, residual support = 18.4: * O T QB ALA 84 - HA ALA 84 2.12 +/- 0.01 99.658% * 99.1332% (0.93 10.00 2.96 18.45) = 100.000% kept HB3 LEU 80 - HA ALA 84 5.92 +/- 0.91 0.328% * 0.0746% (0.70 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 11.36 +/- 0.51 0.004% * 0.0948% (0.89 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 12.20 +/- 0.36 0.003% * 0.0972% (0.91 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 84 13.25 +/- 0.58 0.002% * 0.1025% (0.96 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 14.39 +/- 0.44 0.001% * 0.0582% (0.55 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 14.39 +/- 0.63 0.001% * 0.0422% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 13.25 +/- 0.82 0.002% * 0.0229% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 18.64 +/- 0.67 0.000% * 0.0858% (0.81 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 18.43 +/- 0.91 0.000% * 0.0500% (0.47 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 15.62 +/- 0.59 0.001% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 20.04 +/- 0.99 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 25.83 +/- 1.18 0.000% * 0.1018% (0.96 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 22.38 +/- 0.50 0.000% * 0.0317% (0.30 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 21.90 +/- 0.60 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 24.52 +/- 0.97 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 24.89 +/- 0.85 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 2.96, residual support = 18.4: * O T HA ALA 84 - QB ALA 84 2.12 +/- 0.01 99.993% * 99.6067% (0.93 10.00 2.96 18.45) = 100.000% kept HB2 TRP 49 - QB ALA 84 11.82 +/- 0.69 0.004% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QB ALA 84 12.41 +/- 0.65 0.003% * 0.0862% (0.81 1.00 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 19.47 +/- 0.47 0.000% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 19.88 +/- 0.59 0.000% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 2.34 +/- 0.08 51.880% * 98.0072% (1.00 10.00 2.28 18.07) = 99.974% kept HA ALA 88 - HA SER 85 2.37 +/- 0.07 48.115% * 0.0272% (0.28 1.00 0.02 0.02) = 0.026% T QB SER 48 - HA SER 85 14.62 +/- 0.95 0.001% * 0.5944% (0.61 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 85 11.45 +/- 0.41 0.004% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 18.45 +/- 1.55 0.000% * 0.4771% (0.49 10.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 21.36 +/- 0.87 0.000% * 0.3343% (0.34 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 23.40 +/- 0.52 0.000% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 16.81 +/- 0.87 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 20.90 +/- 0.44 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 28.71 +/- 0.40 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 29.60 +/- 0.65 0.000% * 0.0980% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 29.99 +/- 0.52 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 27.93 +/- 0.71 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.28, 3.96, 63.04 ppm): 36 chemical-shift based assignments, quality = 0.998, support = 2.28, residual support = 18.0: * O T HA SER 85 - QB SER 85 2.34 +/- 0.08 96.508% * 91.5908% (1.00 10.00 2.28 18.07) = 99.827% kept HA ASP- 86 - QB SER 85 4.20 +/- 0.17 3.194% * 4.7865% (0.38 1.00 2.78 13.31) = 0.173% HB THR 77 - QB SER 85 8.37 +/- 0.85 0.056% * 0.0916% (1.00 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 9.02 +/- 0.73 0.033% * 0.1087% (0.12 10.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 48 7.42 +/- 0.62 0.111% * 0.0223% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 10.03 +/- 0.50 0.017% * 0.0629% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 8.47 +/- 1.10 0.063% * 0.0153% (0.17 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 16.94 +/- 0.30 0.001% * 0.8978% (0.98 10.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 14.62 +/- 0.95 0.002% * 0.2233% (0.24 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 14.46 +/- 0.58 0.002% * 0.1385% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 13.79 +/- 0.34 0.002% * 0.0908% (0.99 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 20.03 +/- 1.20 0.000% * 0.4458% (0.49 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.61 +/- 0.29 0.003% * 0.0221% (0.24 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 23.38 +/- 0.56 0.000% * 0.5555% (0.61 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 18.83 +/- 0.74 0.000% * 0.0688% (0.08 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 14.54 +/- 0.45 0.002% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 19.87 +/- 0.75 0.000% * 0.0857% (0.09 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 23.56 +/- 0.53 0.000% * 0.2189% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 13.21 +/- 0.44 0.003% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 23.40 +/- 0.52 0.000% * 0.1413% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.15 +/- 0.32 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 27.13 +/- 0.47 0.000% * 0.1355% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 20.33 +/- 0.71 0.000% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 17.69 +/- 0.91 0.001% * 0.0084% (0.09 1.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 21.26 +/- 0.76 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 31.74 +/- 3.41 0.000% * 0.0898% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 26.93 +/- 1.36 0.000% * 0.0283% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 28.46 +/- 3.65 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 30.37 +/- 2.29 0.000% * 0.0377% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 23.61 +/- 1.49 0.000% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 23.41 +/- 0.51 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 27.30 +/- 2.39 0.000% * 0.0092% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 26.67 +/- 0.55 0.000% * 0.0097% (0.11 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 25.71 +/- 0.83 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 32.39 +/- 2.33 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 30.52 +/- 1.42 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 99.979% * 99.6568% (1.00 10.00 3.36 40.96) = 100.000% kept HB2 ASN 28 - HA ASP- 86 13.58 +/- 0.49 0.013% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 17.91 +/- 0.86 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 15.79 +/- 0.52 0.005% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 20.28 +/- 1.15 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 26.38 +/- 0.93 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 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 2.63 +/- 0.13 99.967% * 98.9853% (1.00 10.00 2.00 40.96) = 100.000% kept HB3 PHE 45 - HA ASP- 86 11.51 +/- 0.42 0.015% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA ASP- 86 11.51 +/- 0.39 0.015% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 17.78 +/- 1.03 0.001% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 26.74 +/- 0.58 0.000% * 0.7565% (0.76 10.00 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 18.26 +/- 0.26 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 24.20 +/- 0.49 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 22.96 +/- 0.54 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.36, residual support = 41.0: * O T HA ASP- 86 - HB2 ASP- 86 3.02 +/- 0.04 97.477% * 99.5343% (1.00 10.00 3.36 40.96) = 99.999% kept HA SER 85 - HB2 ASP- 86 5.61 +/- 0.12 2.396% * 0.0374% (0.38 1.00 0.02 13.31) = 0.001% HB THR 77 - HB2 ASP- 86 10.14 +/- 0.80 0.077% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 86 11.42 +/- 0.32 0.034% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 13.60 +/- 0.46 0.012% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 17.62 +/- 0.46 0.003% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 26.08 +/- 1.52 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 30.16 +/- 2.40 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 31.87 +/- 3.53 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 99.990% * 99.6638% (1.00 10.00 2.73 40.96) = 100.000% kept HB3 PHE 45 - HB2 ASP- 86 9.11 +/- 0.40 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 ASP- 86 9.58 +/- 0.47 0.004% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 15.86 +/- 0.86 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 16.22 +/- 0.39 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 22.24 +/- 0.52 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 24.10 +/- 0.63 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 21.11 +/- 0.47 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 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 2.63 +/- 0.13 99.333% * 99.5343% (1.00 10.00 2.00 40.96) = 100.000% kept HA SER 85 - HB3 ASP- 86 6.15 +/- 0.33 0.629% * 0.0374% (0.38 1.00 0.02 13.31) = 0.000% HB THR 77 - HB3 ASP- 86 11.27 +/- 0.89 0.019% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 12.34 +/- 0.55 0.011% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 13.55 +/- 0.99 0.007% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 17.63 +/- 1.01 0.001% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 26.59 +/- 1.47 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 30.60 +/- 2.51 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 32.32 +/- 3.55 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1014 (2.94, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.998% * 99.6568% (1.00 10.00 2.73 40.96) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 11.69 +/- 0.55 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 15.99 +/- 0.86 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 18.23 +/- 1.10 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 15.00 +/- 0.59 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 24.50 +/- 0.99 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1015 (2.44, 2.44, 40.49 ppm): 1 diagonal assignment: * HB3 ASP- 86 - HB3 ASP- 86 (1.00) kept Peak 1016 (4.34, 4.34, 57.63 ppm): 1 diagonal assignment: * HA TRP 87 - HA TRP 87 (1.00) kept Peak 1017 (3.41, 4.34, 57.63 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 69.3: * O T HB2 TRP 87 - HA TRP 87 2.24 +/- 0.01 100.000% * 99.9010% (1.00 10.00 4.31 69.26) = 100.000% kept HB2 PHE 60 - HA TRP 87 18.70 +/- 0.63 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.50, 4.34, 57.63 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 69.3: * O T HB3 TRP 87 - HA TRP 87 2.94 +/- 0.01 99.998% * 99.8563% (1.00 10.00 4.26 69.26) = 100.000% kept HG2 GLU- 25 - HA TRP 87 18.71 +/- 0.78 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 25.38 +/- 0.82 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.06 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 69.3: * O T HA TRP 87 - HB2 TRP 87 2.24 +/- 0.01 99.998% * 99.8808% (1.00 10.00 4.31 69.26) = 100.000% kept HA LEU 104 - HB2 TRP 87 13.95 +/- 0.29 0.002% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 19.55 +/- 0.35 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 26.99 +/- 1.54 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1020 (3.41, 3.41, 28.05 ppm): 1 diagonal assignment: * HB2 TRP 87 - HB2 TRP 87 (1.00) kept Peak 1021 (2.50, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 69.3: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.8563% (1.00 10.00 3.97 69.26) = 100.000% kept HG2 GLU- 25 - HB2 TRP 87 18.73 +/- 0.77 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 23.33 +/- 0.78 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1022 (4.34, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 69.3: * O T HA TRP 87 - HB3 TRP 87 2.94 +/- 0.01 99.993% * 99.3033% (1.00 10.00 4.26 69.26) = 100.000% kept T HA PHE 59 - HB3 TRP 87 19.23 +/- 0.32 0.001% * 0.6424% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 TRP 87 15.23 +/- 0.25 0.005% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 26.61 +/- 1.54 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1023 (3.41, 2.50, 28.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 69.3: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 3.97 69.26) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 15.99 +/- 0.61 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.61 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 = 2.16, residual support = 11.5: * O T QB ALA 88 - HA ALA 88 2.12 +/- 0.01 99.923% * 99.6403% (1.00 10.00 2.16 11.49) = 100.000% kept QG2 THR 77 - HA ALA 88 7.27 +/- 0.54 0.069% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 10.62 +/- 0.87 0.007% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 17.80 +/- 0.46 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 18.65 +/- 1.08 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 23.90 +/- 0.47 0.000% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 27.46 +/- 0.90 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 22.06 +/- 0.35 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 1027 (3.98, 1.31, 16.77 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.16, residual support = 11.5: * O T HA ALA 88 - QB ALA 88 2.12 +/- 0.01 99.531% * 97.3461% (1.00 10.00 2.16 11.49) = 100.000% kept QB SER 85 - QB ALA 88 5.21 +/- 0.09 0.459% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.37 +/- 0.20 0.007% * 0.5511% (0.57 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 14.77 +/- 1.01 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 15.24 +/- 0.43 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 18.91 +/- 0.36 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 19.15 +/- 0.40 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 19.01 +/- 0.35 0.000% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 21.86 +/- 0.31 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 24.05 +/- 0.34 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 25.26 +/- 0.57 0.000% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1028 (1.31, 1.31, 16.77 ppm): 1 diagonal assignment: * QB ALA 88 - QB ALA 88 (1.00) kept Peak 1029 (3.87, 3.87, 59.74 ppm): 1 diagonal assignment: * HA ILE 89 - HA ILE 89 (1.00) kept Peak 1030 (1.74, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 214.9: * O T HB ILE 89 - HA ILE 89 3.01 +/- 0.01 99.795% * 99.6008% (0.80 10.00 5.44 214.87) = 100.000% kept T HB VAL 43 - HA ILE 89 9.80 +/- 0.70 0.094% * 0.2769% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 10.30 +/- 1.19 0.083% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 12.00 +/- 0.37 0.025% * 0.0346% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 20.49 +/- 0.65 0.001% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 20.21 +/- 0.60 0.001% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 6.37, residual support = 214.9: * O T QG2 ILE 89 - HA ILE 89 2.31 +/- 0.06 99.964% * 99.9320% (1.00 10.00 6.37 214.87) = 100.000% kept QG1 VAL 83 - HA ILE 89 8.79 +/- 0.37 0.035% * 0.0526% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 17.01 +/- 0.61 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1032 (1.22, 3.87, 59.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.8, residual support = 214.9: * O T HG12 ILE 89 - HA ILE 89 2.78 +/- 0.15 99.980% * 99.3078% (1.00 10.00 5.80 214.87) = 100.000% kept HG2 LYS+ 74 - HA ILE 89 12.84 +/- 0.70 0.012% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 89 14.64 +/- 0.96 0.005% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 22.10 +/- 0.70 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 20.12 +/- 1.02 0.001% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 20.10 +/- 0.80 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 21.40 +/- 0.72 0.001% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 21.10 +/- 0.65 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 214.9: * O T HA ILE 89 - HB ILE 89 3.01 +/- 0.01 99.697% * 99.2091% (0.80 10.00 5.44 214.87) = 100.000% kept T HA ILE 89 - HB VAL 43 9.80 +/- 0.70 0.094% * 0.2167% (0.17 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HB ILE 89 9.33 +/- 0.25 0.114% * 0.0681% (0.55 1.00 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 12.89 +/- 0.44 0.017% * 0.0209% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 12.37 +/- 0.90 0.023% * 0.0149% (0.12 1.00 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 13.53 +/- 0.41 0.012% * 0.0173% (0.14 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 14.81 +/- 1.65 0.009% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 18.23 +/- 0.45 0.002% * 0.0794% (0.64 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 15.91 +/- 0.44 0.005% * 0.0217% (0.17 1.00 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 21.44 +/- 0.46 0.001% * 0.0957% (0.77 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 12.48 +/- 0.52 0.020% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 19.31 +/- 1.85 0.002% * 0.0205% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 24.16 +/- 0.61 0.000% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 25.01 +/- 1.91 0.000% * 0.0938% (0.76 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 18.68 +/- 0.33 0.002% * 0.0153% (0.12 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 18.45 +/- 1.26 0.002% * 0.0043% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.08 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 = 5.84, residual support = 214.9: * O T QG2 ILE 89 - HB ILE 89 2.12 +/- 0.01 99.682% * 99.5317% (0.80 10.00 5.84 214.87) = 100.000% kept T QG2 ILE 89 - HB VAL 43 6.88 +/- 0.46 0.094% * 0.2174% (0.17 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB ILE 89 6.77 +/- 0.20 0.097% * 0.0524% (0.42 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 6.71 +/- 0.66 0.120% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 10.73 +/- 0.62 0.007% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 17.27 +/- 0.54 0.000% * 0.1536% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.22, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.18, residual support = 214.9: * O T HG12 ILE 89 - HB ILE 89 2.76 +/- 0.13 99.613% * 98.9436% (0.80 10.00 5.18 214.87) = 100.000% kept T HG12 ILE 89 - HB VAL 43 8.06 +/- 0.63 0.182% * 0.2161% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 11.10 +/- 0.60 0.026% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB VAL 43 9.26 +/- 0.62 0.078% * 0.0097% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 13.66 +/- 0.84 0.008% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 10.55 +/- 0.83 0.036% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 10.42 +/- 0.65 0.039% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 16.48 +/- 0.83 0.002% * 0.0981% (0.79 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 21.95 +/- 0.72 0.000% * 0.4068% (0.33 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 18.61 +/- 0.81 0.001% * 0.0482% (0.39 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 13.17 +/- 0.59 0.009% * 0.0054% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 17.01 +/- 0.67 0.002% * 0.0214% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 18.81 +/- 0.62 0.001% * 0.0371% (0.30 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 19.10 +/- 0.39 0.001% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 22.33 +/- 0.80 0.000% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 20.41 +/- 0.69 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 = 6.37, residual support = 214.9: * O T HA ILE 89 - QG2 ILE 89 2.31 +/- 0.06 99.962% * 99.5272% (1.00 10.00 6.37 214.87) = 100.000% kept HB3 SER 82 - QG2 ILE 89 9.56 +/- 0.24 0.020% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 10.70 +/- 1.37 0.013% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 13.44 +/- 0.31 0.003% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 17.57 +/- 0.41 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 20.01 +/- 0.45 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 20.47 +/- 1.46 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 15.80 +/- 0.38 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 5.84, residual support = 214.9: * O T HB ILE 89 - QG2 ILE 89 2.12 +/- 0.01 99.847% * 99.0138% (0.80 10.00 5.84 214.87) = 100.000% kept T HB VAL 43 - QG2 ILE 89 6.88 +/- 0.46 0.094% * 0.2753% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 8.27 +/- 0.81 0.036% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 8.70 +/- 0.31 0.022% * 0.0344% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 16.60 +/- 0.52 0.000% * 0.4641% (0.38 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 16.36 +/- 0.38 0.000% * 0.1908% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 6.23, residual support = 214.9: * O T HG12 ILE 89 - QG2 ILE 89 3.07 +/- 0.14 99.642% * 99.3078% (1.00 10.00 6.23 214.87) = 100.000% kept HG2 LYS+ 74 - QG2 ILE 89 8.33 +/- 0.58 0.297% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 11.80 +/- 0.68 0.033% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 17.82 +/- 0.51 0.003% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 15.25 +/- 0.71 0.007% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 15.28 +/- 0.58 0.007% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 15.49 +/- 0.51 0.006% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 16.62 +/- 0.65 0.004% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 214.9: * O T HA ILE 89 - HG12 ILE 89 2.78 +/- 0.15 99.726% * 98.5945% (1.00 10.00 5.80 214.87) = 99.999% kept T HB THR 39 - HG3 LYS+ 99 8.58 +/- 1.07 0.162% * 0.3859% (0.39 10.00 0.02 0.02) = 0.001% HB3 SER 82 - HG12 ILE 89 9.82 +/- 0.63 0.063% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 LYS+ 99 10.75 +/- 0.81 0.034% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 22.10 +/- 0.70 0.000% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 17.38 +/- 0.55 0.002% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 16.10 +/- 0.70 0.003% * 0.0320% (0.32 1.00 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 20.61 +/- 0.63 0.001% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 16.28 +/- 1.73 0.003% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 20.05 +/- 2.67 0.001% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 23.39 +/- 0.69 0.000% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 15.94 +/- 1.07 0.003% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 25.44 +/- 2.03 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 18.69 +/- 0.62 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 23.33 +/- 1.15 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 29.76 +/- 1.22 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.684, support = 5.36, residual support = 208.8: * O T HB ILE 89 - HG12 ILE 89 2.76 +/- 0.13 27.379% * 87.6843% (0.80 10.00 5.18 214.87) = 83.953% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.43 +/- 0.12 57.096% * 6.8522% (0.06 10.00 6.44 176.78) = 13.682% kept O HB3 LYS+ 99 - HG3 LYS+ 99 3.03 +/- 0.02 15.457% * 4.3743% (0.15 1.00 5.25 176.78) = 2.364% kept T HB VAL 43 - HG12 ILE 89 8.06 +/- 0.63 0.050% * 0.2438% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.32 +/- 0.83 0.012% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.66 +/- 0.84 0.002% * 0.0989% (0.09 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 12.70 +/- 0.49 0.003% * 0.0304% (0.28 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 18.46 +/- 0.44 0.000% * 0.1690% (0.15 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.03 +/- 0.75 0.000% * 0.1235% (0.11 10.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 21.95 +/- 0.72 0.000% * 0.3556% (0.32 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 18.74 +/- 0.55 0.000% * 0.0411% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 26.42 +/- 0.86 0.000% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1043 (0.63, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 6.21, residual support = 214.2: * O T QG2 ILE 89 - HG12 ILE 89 3.07 +/- 0.14 68.763% * 98.8575% (1.00 10.00 6.23 214.87) = 99.707% kept QD1 LEU 104 - HG3 LYS+ 99 3.56 +/- 0.28 30.551% * 0.6533% (0.06 1.00 2.11 18.92) = 0.293% QG1 VAL 83 - HG12 ILE 89 6.93 +/- 0.74 0.677% * 0.0520% (0.53 1.00 0.02 0.02) = 0.001% T QG2 ILE 89 - HG3 LYS+ 99 17.82 +/- 0.51 0.002% * 0.4009% (0.41 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 16.20 +/- 0.94 0.003% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 15.81 +/- 0.53 0.004% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1044 (1.22, 1.22, 26.04 ppm): 2 diagonal assignments: * HG12 ILE 89 - HG12 ILE 89 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.17) kept Peak 1045 (4.46, 4.46, 56.09 ppm): 1 diagonal assignment: * HA GLN 90 - HA GLN 90 (0.96) kept Peak 1046 (2.15, 4.46, 56.09 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 95.3: * O T HB2 GLN 90 - HA GLN 90 2.35 +/- 0.17 99.987% * 98.5005% (0.78 10.00 3.96 95.34) = 100.000% kept T HB3 GLU- 79 - HA GLN 90 10.62 +/- 0.71 0.013% * 1.1636% (0.93 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 90 21.93 +/- 1.03 0.000% * 0.1164% (0.93 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 21.36 +/- 0.74 0.000% * 0.0746% (0.59 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 25.46 +/- 0.54 0.000% * 0.1206% (0.96 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 30.01 +/- 0.53 0.000% * 0.0243% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1047 (1.87, 4.46, 56.09 ppm): 13 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 95.3: * O T HB3 GLN 90 - HA GLN 90 2.90 +/- 0.15 98.879% * 99.0333% (0.82 10.00 3.97 95.34) = 99.999% kept QB LYS+ 81 - HA GLN 90 7.34 +/- 1.16 0.778% * 0.1063% (0.88 1.00 0.02 0.02) = 0.001% HB2 MET 92 - HA GLN 90 8.20 +/- 1.16 0.317% * 0.0577% (0.48 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 90 13.45 +/- 0.50 0.010% * 0.1094% (0.90 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 14.78 +/- 0.83 0.006% * 0.1122% (0.93 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 16.30 +/- 1.49 0.004% * 0.0719% (0.59 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 18.96 +/- 0.62 0.001% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 18.98 +/- 0.42 0.001% * 0.0671% (0.55 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 20.50 +/- 0.45 0.001% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 22.28 +/- 0.43 0.001% * 0.0906% (0.75 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 22.41 +/- 0.81 0.000% * 0.0366% (0.30 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 29.24 +/- 0.60 0.000% * 0.0990% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 29.63 +/- 1.56 0.000% * 0.0624% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 3.61, residual support = 95.3: * O T QG GLN 90 - HA GLN 90 2.83 +/- 0.25 99.860% * 99.3855% (0.88 10.00 3.61 95.34) = 100.000% kept HG3 MET 92 - HA GLN 90 8.94 +/- 0.89 0.126% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 90 13.38 +/- 0.92 0.011% * 0.1098% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 19.46 +/- 0.97 0.001% * 0.1048% (0.93 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 23.94 +/- 1.53 0.000% * 0.1106% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 25.06 +/- 2.03 0.000% * 0.1086% (0.96 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 22.67 +/- 0.88 0.000% * 0.0627% (0.55 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 21.43 +/- 0.93 0.001% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 30.79 +/- 3.61 0.000% * 0.0761% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 95.3: * O T HA GLN 90 - HB2 GLN 90 2.35 +/- 0.17 99.983% * 98.8405% (0.78 10.00 3.96 95.34) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 10.62 +/- 0.71 0.013% * 0.7153% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 15.50 +/- 0.56 0.002% * 0.0931% (0.74 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 17.01 +/- 1.04 0.001% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 20.37 +/- 0.55 0.000% * 0.0999% (0.79 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 19.10 +/- 0.77 0.000% * 0.0674% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 19.08 +/- 0.51 0.000% * 0.0491% (0.39 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 21.22 +/- 0.97 0.000% * 0.0723% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 17.19 +/- 0.44 0.001% * 0.0156% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 21.24 +/- 0.93 0.000% * 0.0113% (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 1050 (2.15, 2.15, 31.73 ppm): 2 diagonal assignments: * HB2 GLN 90 - HB2 GLN 90 (0.64) kept HB3 GLU- 79 - HB3 GLU- 79 (0.55) kept Peak 1051 (1.87, 2.15, 31.73 ppm): 26 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 95.3: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.937% * 96.7995% (0.67 10.00 3.99 95.34) = 100.000% kept QB LYS+ 81 - HB2 GLN 90 7.62 +/- 0.82 0.020% * 0.1039% (0.72 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 GLU- 79 6.95 +/- 0.37 0.027% * 0.0752% (0.52 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 90 9.24 +/- 1.79 0.013% * 0.0564% (0.39 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 13.05 +/- 0.59 0.001% * 0.7005% (0.48 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 13.10 +/- 1.10 0.001% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 14.45 +/- 0.50 0.000% * 0.1070% (0.74 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 16.27 +/- 0.44 0.000% * 0.1096% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 15.60 +/- 1.22 0.000% * 0.0408% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 17.71 +/- 1.23 0.000% * 0.0703% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 17.22 +/- 0.85 0.000% * 0.0641% (0.44 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 18.04 +/- 0.94 0.000% * 0.0774% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 18.10 +/- 0.88 0.000% * 0.0793% (0.55 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 17.24 +/- 1.81 0.000% * 0.0509% (0.35 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 30.87 +/- 0.70 0.000% * 0.9680% (0.67 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 19.99 +/- 0.51 0.000% * 0.0656% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 20.85 +/- 0.66 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 21.92 +/- 0.47 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 23.95 +/- 0.43 0.000% * 0.0886% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 22.63 +/- 1.30 0.000% * 0.0475% (0.33 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 23.45 +/- 1.02 0.000% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 22.64 +/- 0.90 0.000% * 0.0259% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 24.13 +/- 0.45 0.000% * 0.0358% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 27.15 +/- 1.06 0.000% * 0.0701% (0.48 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 27.00 +/- 1.19 0.000% * 0.0441% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 31.60 +/- 1.51 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 = 3.94, residual support = 95.3: * O T QG GLN 90 - HB2 GLN 90 2.39 +/- 0.14 99.900% * 96.7466% (0.72 10.00 3.94 95.34) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 11.25 +/- 1.27 0.014% * 0.7002% (0.52 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 9.59 +/- 1.65 0.071% * 0.0166% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 12.31 +/- 1.12 0.007% * 0.0774% (0.57 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 13.94 +/- 1.18 0.003% * 0.1738% (0.13 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 15.43 +/- 0.72 0.002% * 0.1069% (0.79 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 23.66 +/- 3.84 0.000% * 0.5363% (0.40 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 16.25 +/- 0.93 0.001% * 0.0739% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 18.77 +/- 1.83 0.001% * 0.0765% (0.57 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 18.87 +/- 1.43 0.001% * 0.0779% (0.58 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 23.13 +/- 1.04 0.000% * 0.2402% (0.18 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 21.53 +/- 0.94 0.000% * 0.1020% (0.76 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 32.58 +/- 3.71 0.000% * 0.7410% (0.55 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 16.83 +/- 1.25 0.001% * 0.0120% (0.09 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 25.80 +/- 1.49 0.000% * 0.1076% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 26.92 +/- 1.97 0.000% * 0.1057% (0.78 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 24.24 +/- 0.53 0.000% * 0.0611% (0.45 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 24.84 +/- 1.00 0.000% * 0.0442% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.06 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 95.3: * O T HA GLN 90 - HB3 GLN 90 2.90 +/- 0.15 99.988% * 99.7400% (0.82 10.00 3.97 95.34) = 100.000% kept HA ALA 110 - HB3 GLN 90 14.66 +/- 0.48 0.006% * 0.0939% (0.77 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 19.74 +/- 0.80 0.001% * 0.1009% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 18.91 +/- 0.54 0.001% * 0.0495% (0.41 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 16.33 +/- 0.42 0.003% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.15, 1.87, 31.73 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 95.3: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 99.999% * 98.2851% (0.67 10.00 3.99 95.34) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 13.05 +/- 0.59 0.001% * 1.1611% (0.79 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 24.32 +/- 1.05 0.000% * 0.1161% (0.79 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 23.72 +/- 0.82 0.000% * 0.0744% (0.51 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 27.31 +/- 0.67 0.000% * 0.1203% (0.82 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 31.75 +/- 0.64 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 = 3.94, residual support = 95.3: * O T QG GLN 90 - HB3 GLN 90 2.39 +/- 0.14 99.852% * 99.3855% (0.75 10.00 3.94 95.34) = 100.000% kept HG3 MET 92 - HB3 GLN 90 8.61 +/- 1.72 0.146% * 0.0171% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 15.35 +/- 0.66 0.002% * 0.1098% (0.83 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 21.51 +/- 0.99 0.000% * 0.1048% (0.79 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 23.55 +/- 0.47 0.000% * 0.0627% (0.47 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 25.93 +/- 1.50 0.000% * 0.1106% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 27.20 +/- 2.02 0.000% * 0.1086% (0.82 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 23.81 +/- 0.98 0.000% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 32.97 +/- 3.64 0.000% * 0.0761% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1057 (4.46, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 3.61, residual support = 95.3: * O T HA GLN 90 - QG GLN 90 2.83 +/- 0.25 99.974% * 99.7400% (0.88 10.00 3.61 95.34) = 100.000% kept HA ALA 110 - QG GLN 90 13.46 +/- 0.72 0.012% * 0.0939% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 15.79 +/- 0.59 0.004% * 0.0495% (0.44 1.00 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 18.40 +/- 0.73 0.002% * 0.1009% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 14.20 +/- 0.72 0.009% * 0.0157% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 3.94, residual support = 95.3: * O T HB2 GLN 90 - QG GLN 90 2.39 +/- 0.14 99.985% * 97.8434% (0.72 10.00 3.94 95.34) = 100.000% kept T HB3 GLU- 79 - QG GLN 90 11.25 +/- 1.27 0.014% * 1.1559% (0.85 10.00 0.02 0.02) = 0.000% T HG3 GLU- 29 - QG GLN 90 19.90 +/- 1.23 0.000% * 0.7411% (0.54 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 20.43 +/- 1.31 0.000% * 0.1156% (0.85 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 23.01 +/- 0.84 0.000% * 0.1198% (0.88 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 26.85 +/- 0.68 0.000% * 0.0242% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.02 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.94, residual support = 95.3: * O T HB3 GLN 90 - QG GLN 90 2.39 +/- 0.14 99.009% * 98.5216% (0.75 10.00 3.94 95.34) = 99.996% kept T HB2 MET 92 - QG GLN 90 8.04 +/- 2.28 0.603% * 0.5741% (0.44 10.00 0.02 0.02) = 0.004% QB LYS+ 81 - QG GLN 90 6.99 +/- 1.21 0.371% * 0.1058% (0.80 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG GLN 90 11.52 +/- 0.72 0.010% * 0.1089% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 14.41 +/- 0.72 0.002% * 0.1116% (0.85 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 16.01 +/- 0.50 0.001% * 0.0668% (0.51 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 16.52 +/- 1.06 0.001% * 0.0715% (0.54 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 17.81 +/- 1.04 0.001% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 18.14 +/- 0.58 0.001% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 20.51 +/- 0.76 0.000% * 0.0901% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 21.47 +/- 0.55 0.000% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 26.04 +/- 0.69 0.000% * 0.0985% (0.75 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 27.28 +/- 1.55 0.000% * 0.0621% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 14.2: * O T QB ALA 91 - HA ALA 91 2.13 +/- 0.02 99.982% * 98.3255% (1.00 10.00 2.25 14.20) = 100.000% kept QG2 ILE 56 - HA ALA 91 9.46 +/- 0.44 0.014% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 12.64 +/- 1.55 0.003% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 16.00 +/- 1.55 0.001% * 0.2189% (0.22 10.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 22.17 +/- 0.65 0.000% * 0.9833% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 19.74 +/- 0.73 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 22.39 +/- 1.31 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 23.12 +/- 1.04 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 26.12 +/- 0.72 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 31.54 +/- 1.19 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 14.2: * O T HA ALA 91 - QB ALA 91 2.13 +/- 0.02 99.897% * 99.0540% (1.00 10.00 2.25 14.20) = 100.000% kept HA VAL 107 - QB ALA 91 10.88 +/- 2.05 0.009% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 23 7.59 +/- 0.41 0.052% * 0.0096% (0.10 1.00 0.02 2.07) = 0.000% HA ALA 110 - QB ALA 91 9.06 +/- 1.26 0.024% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA PRO 52 - QB ALA 91 10.21 +/- 1.09 0.010% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 11.35 +/- 0.59 0.005% * 0.0432% (0.44 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 16.00 +/- 1.55 0.001% * 0.1041% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 15.71 +/- 0.61 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 22.17 +/- 0.65 0.000% * 0.4678% (0.47 10.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.37 +/- 0.33 0.000% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 18.74 +/- 0.44 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 21.32 +/- 0.51 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 22.98 +/- 0.62 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 20.99 +/- 0.85 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 20.21 +/- 0.59 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 = 129.2: * O T HA PRO 93 - HD2 PRO 93 3.97 +/- 0.04 100.000% *100.0000% (0.73 10.00 5.31 129.17) = 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 = 129.1: * O T HB2 PRO 93 - HD2 PRO 93 4.01 +/- 0.11 62.167% * 99.2584% (0.73 10.00 5.40 129.17) = 99.980% kept HG3 PRO 52 - HD2 PRO 93 5.11 +/- 1.97 36.173% * 0.0306% (0.22 1.00 0.02 0.21) = 0.018% HB VAL 108 - HD2 PRO 93 8.01 +/- 0.92 1.102% * 0.0795% (0.58 1.00 0.02 0.02) = 0.001% HB2 ARG+ 54 - HD2 PRO 93 9.80 +/- 1.04 0.417% * 0.0861% (0.63 1.00 0.02 0.02) = 0.001% HG2 PRO 58 - HD2 PRO 93 11.68 +/- 0.90 0.118% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 16.17 +/- 0.96 0.016% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 22.27 +/- 0.73 0.002% * 0.2760% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 21.00 +/- 0.50 0.003% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 25.91 +/- 2.06 0.001% * 0.0373% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.43 +/- 0.19 0.001% * 0.0483% (0.35 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 32.87 +/- 3.74 0.000% * 0.0408% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 129.2: * O T HG2 PRO 93 - HD2 PRO 93 2.33 +/- 0.13 95.622% * 99.4388% (0.73 10.00 4.00 129.17) = 99.999% kept HB3 PRO 52 - HD2 PRO 93 4.83 +/- 1.53 4.376% * 0.0307% (0.22 1.00 0.02 0.21) = 0.001% QB LYS+ 65 - HD2 PRO 93 17.38 +/- 0.75 0.001% * 0.0831% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 93 17.73 +/- 0.60 0.001% * 0.0892% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 17.84 +/- 0.57 0.000% * 0.0563% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.10 +/- 0.38 0.000% * 0.0722% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 19.91 +/- 0.47 0.000% * 0.0796% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 20.72 +/- 0.73 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 20.56 +/- 1.19 0.000% * 0.0276% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 21.07 +/- 0.84 0.000% * 0.0307% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 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 = 129.2: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.442% * 98.6805% (0.65 10.00 4.00 129.17) = 99.999% kept HB3 CYS 53 - HD2 PRO 93 4.73 +/- 0.97 0.520% * 0.1091% (0.72 1.00 0.02 0.10) = 0.001% QB PHE 55 - HD2 PRO 93 7.17 +/- 1.02 0.033% * 0.0881% (0.58 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 11.28 +/- 1.24 0.002% * 0.1100% (0.73 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 10.08 +/- 0.87 0.003% * 0.0579% (0.38 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 22.69 +/- 1.30 0.000% * 0.9545% (0.63 10.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 129.2: * O T HA PRO 93 - HD3 PRO 93 3.80 +/- 0.04 99.996% * 99.8223% (0.90 10.00 5.31 129.17) = 100.000% kept T HA PRO 93 - HD3 PRO 68 20.48 +/- 1.09 0.004% * 0.1777% (0.16 10.00 0.02 0.02) = 0.000% Distance limit 3.95 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 = 0.89, support = 5.36, residual support = 128.2: * O T HB2 PRO 93 - HD3 PRO 93 3.56 +/- 0.11 65.265% * 95.8827% (0.90 10.00 5.40 129.17) = 99.212% kept HG3 PRO 52 - HD3 PRO 93 4.96 +/- 2.25 34.085% * 1.4512% (0.28 1.00 0.98 0.21) = 0.784% T HB2 ARG+ 54 - HD3 PRO 93 9.32 +/- 1.01 0.293% * 0.8317% (0.78 10.00 0.02 0.02) = 0.004% HB VAL 108 - HD3 PRO 93 9.26 +/- 0.82 0.213% * 0.0768% (0.72 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 13.99 +/- 1.33 0.021% * 0.0640% (0.06 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.13 +/- 0.69 0.044% * 0.0296% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 12.37 +/- 1.27 0.037% * 0.0097% (0.09 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 21.81 +/- 0.74 0.001% * 0.2666% (0.25 10.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 19.94 +/- 1.18 0.002% * 0.1706% (0.16 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 17.16 +/- 0.89 0.006% * 0.0543% (0.51 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 17.31 +/- 0.98 0.005% * 0.0474% (0.04 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 19.79 +/- 2.05 0.003% * 0.0702% (0.07 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 25.48 +/- 2.01 0.001% * 0.3599% (0.34 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 22.55 +/- 1.36 0.001% * 0.1480% (0.14 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 20.71 +/- 0.51 0.002% * 0.0543% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 15.61 +/- 0.86 0.009% * 0.0097% (0.09 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 32.35 +/- 3.83 0.000% * 0.3942% (0.37 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 15.82 +/- 0.72 0.008% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 18.55 +/- 0.69 0.003% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 21.79 +/- 1.20 0.001% * 0.0137% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 28.00 +/- 0.22 0.000% * 0.0467% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 25.80 +/- 1.83 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 1 structures by 0.16 A, kept. Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 4.0, residual support = 129.1: * O T HG2 PRO 93 - HD3 PRO 93 2.88 +/- 0.13 69.734% * 98.8435% (0.90 10.00 4.00 129.17) = 99.973% kept T HB3 PRO 52 - HD3 PRO 93 5.15 +/- 1.61 4.886% * 0.3051% (0.28 10.00 0.02 0.21) = 0.022% QB LYS+ 66 - HD3 PRO 68 4.05 +/- 1.12 24.423% * 0.0158% (0.14 1.00 0.02 0.02) = 0.006% QB LYS+ 65 - HD3 PRO 68 6.10 +/- 0.38 0.848% * 0.0147% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 9.84 +/- 1.37 0.046% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 68 11.50 +/- 0.69 0.016% * 0.0141% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 10.60 +/- 0.79 0.035% * 0.0049% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 17.54 +/- 0.66 0.001% * 0.0826% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 18.22 +/- 0.56 0.001% * 0.0886% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 20.80 +/- 1.40 0.000% * 0.1759% (0.16 10.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 19.44 +/- 0.35 0.001% * 0.0718% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 18.56 +/- 0.53 0.001% * 0.0560% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 20.03 +/- 0.44 0.001% * 0.0791% (0.72 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 14.94 +/- 0.82 0.003% * 0.0128% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 21.48 +/- 0.73 0.000% * 0.0912% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 18.11 +/- 1.15 0.001% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 20.23 +/- 1.13 0.001% * 0.0275% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 23.83 +/- 1.12 0.000% * 0.0543% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 21.99 +/- 0.80 0.000% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 19.36 +/- 0.82 0.001% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 129.2: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.997% * 99.5607% (0.65 10.00 4.00 129.17) = 100.000% kept HA THR 77 - HD3 PRO 93 10.05 +/- 0.61 0.003% * 0.1230% (0.80 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 18.38 +/- 0.36 0.000% * 0.0996% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 22.69 +/- 1.30 0.000% * 0.1772% (0.12 10.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 21.75 +/- 1.14 0.000% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 25.07 +/- 0.90 0.000% * 0.0219% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.69 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 = 129.2: * O T HB2 PRO 93 - HA PRO 93 2.30 +/- 0.00 99.750% * 99.2584% (1.00 10.00 5.98 129.17) = 100.000% kept HB VAL 108 - HA PRO 93 7.96 +/- 1.07 0.084% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA PRO 93 8.41 +/- 2.29 0.151% * 0.0306% (0.31 1.00 0.02 0.21) = 0.000% HB2 ARG+ 54 - HA PRO 93 11.26 +/- 0.91 0.009% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 12.13 +/- 0.44 0.005% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 18.49 +/- 0.68 0.000% * 0.2760% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 16.00 +/- 0.44 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 17.22 +/- 0.46 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 22.82 +/- 1.80 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.44 +/- 0.20 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 29.85 +/- 3.60 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 129.2: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 97.275% * 99.4388% (1.00 10.00 5.31 129.17) = 99.999% kept HB3 PRO 52 - HA PRO 93 8.04 +/- 1.70 2.578% * 0.0307% (0.31 1.00 0.02 0.21) = 0.001% QB LYS+ 65 - HA PRO 93 15.86 +/- 0.39 0.024% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 16.26 +/- 0.49 0.021% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 15.77 +/- 0.39 0.025% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 15.34 +/- 0.44 0.030% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 16.42 +/- 0.37 0.020% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 18.70 +/- 0.55 0.009% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 17.95 +/- 0.81 0.012% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 20.36 +/- 0.52 0.005% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.48 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 = 129.2: * O T HD2 PRO 93 - HA PRO 93 3.97 +/- 0.04 98.710% * 99.7770% (0.73 10.00 5.31 129.17) = 99.998% kept HA THR 77 - HA PRO 93 8.32 +/- 0.50 1.258% * 0.1232% (0.90 1.00 0.02 0.02) = 0.002% HB2 TRP 27 - HA PRO 93 15.17 +/- 0.36 0.032% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.41 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.888, support = 5.26, residual support = 128.0: * O T HD3 PRO 93 - HA PRO 93 3.80 +/- 0.04 83.409% * 94.0811% (0.90 10.00 5.31 129.17) = 99.058% kept HB3 CYS 53 - HA PRO 93 5.36 +/- 0.90 15.646% * 4.7648% (0.99 1.00 0.92 0.10) = 0.941% QB PHE 55 - HA PRO 93 9.12 +/- 0.69 0.496% * 0.0840% (0.80 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA PRO 93 9.47 +/- 0.48 0.362% * 0.0552% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PRO 93 12.45 +/- 1.03 0.083% * 0.1049% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 20.48 +/- 1.09 0.004% * 0.9100% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.74 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 = 129.2: * O T HG2 PRO 93 - HB2 PRO 93 2.96 +/- 0.00 98.179% * 99.0260% (1.00 10.00 5.40 129.17) = 99.995% kept T HB3 PRO 52 - HB2 PRO 93 6.95 +/- 1.79 1.503% * 0.3056% (0.31 10.00 0.02 0.21) = 0.005% HB2 LEU 71 - HG3 GLN 30 8.23 +/- 0.46 0.226% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 14.78 +/- 0.49 0.006% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 12.67 +/- 1.42 0.020% * 0.0215% (0.02 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 15.63 +/- 0.43 0.005% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 16.93 +/- 0.64 0.003% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 16.90 +/- 0.43 0.003% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 11.48 +/- 1.03 0.035% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 17.04 +/- 0.48 0.003% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 20.07 +/- 0.50 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 16.89 +/- 1.05 0.003% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 21.41 +/- 0.94 0.001% * 0.0772% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 19.79 +/- 0.55 0.001% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 16.17 +/- 0.75 0.004% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 17.19 +/- 0.87 0.003% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 18.74 +/- 1.01 0.002% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 17.73 +/- 0.62 0.002% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 24.82 +/- 1.23 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 25.53 +/- 1.31 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 129.2: * O T HD2 PRO 93 - HB2 PRO 93 4.01 +/- 0.11 97.013% * 99.6822% (0.73 10.00 5.40 129.17) = 99.999% kept HA THR 77 - HB2 PRO 93 9.56 +/- 0.62 0.589% * 0.1231% (0.90 1.00 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 GLN 30 7.56 +/- 0.42 2.349% * 0.0078% (0.06 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB2 PRO 93 16.18 +/- 0.71 0.024% * 0.0997% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 22.27 +/- 0.73 0.003% * 0.0777% (0.06 10.00 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 16.35 +/- 0.66 0.022% * 0.0096% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.62 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 = 0.899, support = 5.3, residual support = 126.6: * O T HD3 PRO 93 - HB2 PRO 93 3.56 +/- 0.11 45.721% * 95.9387% (0.90 10.00 5.40 129.17) = 98.003% kept HB3 CYS 53 - HB2 PRO 93 3.65 +/- 1.23 53.330% * 1.6719% (0.99 1.00 0.32 0.10) = 1.992% kept T HD2 ARG+ 54 - HB2 PRO 93 10.32 +/- 1.07 0.136% * 1.0698% (1.00 10.00 0.02 0.02) = 0.003% QB PHE 55 - HB2 PRO 93 7.64 +/- 0.73 0.543% * 0.0857% (0.80 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HB2 PRO 93 8.42 +/- 0.46 0.260% * 0.0563% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 PRO 93 19.94 +/- 1.18 0.002% * 0.9279% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 17.31 +/- 0.98 0.003% * 0.0723% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 21.81 +/- 0.74 0.001% * 0.0748% (0.07 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 24.84 +/- 1.99 0.001% * 0.0834% (0.08 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 21.05 +/- 1.43 0.001% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 19.96 +/- 0.61 0.001% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 22.82 +/- 0.61 0.001% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 129.2: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 10.00 5.31 129.17) = 100.000% kept Distance limit 4.81 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 = 129.1: * O T HB2 PRO 93 - HG2 PRO 93 2.96 +/- 0.00 91.848% * 98.7141% (1.00 10.00 5.40 129.17) = 99.974% kept T HG3 PRO 52 - HG2 PRO 93 5.79 +/- 1.93 7.644% * 0.3047% (0.31 10.00 0.02 0.21) = 0.026% T HG2 PRO 58 - HG2 PRO 93 9.56 +/- 0.75 0.092% * 0.3047% (0.31 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 PRO 93 8.44 +/- 0.92 0.239% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 PRO 93 8.65 +/- 0.85 0.167% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 14.42 +/- 0.83 0.007% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 21.41 +/- 0.94 0.001% * 0.2745% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 20.13 +/- 0.82 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 24.31 +/- 2.23 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.88 +/- 0.32 0.000% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 31.27 +/- 3.81 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 129.2: * O T HD2 PRO 93 - HG2 PRO 93 2.33 +/- 0.13 99.993% * 99.7770% (0.73 10.00 4.00 129.17) = 100.000% kept HA THR 77 - HG2 PRO 93 11.80 +/- 0.48 0.006% * 0.1232% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 18.82 +/- 0.57 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.34, 1.81, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.888, support = 3.96, residual support = 127.9: * O T HD3 PRO 93 - HG2 PRO 93 2.88 +/- 0.13 83.807% * 93.4493% (0.90 10.00 4.00 129.17) = 99.030% kept HB3 CYS 53 - HG2 PRO 93 4.09 +/- 0.67 14.157% * 5.4044% (0.99 1.00 1.05 0.10) = 0.967% QB PHE 55 - HG2 PRO 93 5.86 +/- 0.76 1.746% * 0.0834% (0.80 1.00 0.02 0.02) = 0.002% HB2 PHE 59 - HG2 PRO 93 8.03 +/- 0.83 0.220% * 0.0548% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 93 9.96 +/- 1.05 0.070% * 0.1042% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 20.80 +/- 1.40 0.001% * 0.9039% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1090 (4.95, 4.95, 63.38 ppm): 1 diagonal assignment: * HA THR 94 - HA THR 94 (1.00) kept Peak 1091 (3.95, 4.95, 63.38 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - HA THR 94 3.04 +/- 0.02 99.857% * 99.2375% (0.84 10.00 2.43 25.30) = 100.000% kept QB SER 117 - HA THR 94 11.45 +/- 0.39 0.036% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA THR 94 10.56 +/- 0.95 0.065% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 14.13 +/- 0.34 0.010% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 13.72 +/- 0.39 0.012% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 14.67 +/- 0.36 0.008% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 15.73 +/- 0.46 0.005% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 16.61 +/- 0.35 0.004% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 17.96 +/- 0.34 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 20.58 +/- 0.78 0.001% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.14 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T QG2 THR 94 - HA THR 94 2.55 +/- 0.07 99.971% * 99.7175% (1.00 10.00 2.95 25.30) = 100.000% kept HB3 LYS+ 112 - HA THR 94 12.51 +/- 0.53 0.008% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 11.06 +/- 0.48 0.015% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 13.62 +/- 0.63 0.005% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 16.77 +/- 0.51 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1093 (4.95, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HA THR 94 - HB THR 94 3.04 +/- 0.02 99.894% * 99.9751% (0.84 10.00 2.43 25.30) = 100.000% kept HA LYS+ 74 - HB THR 94 9.59 +/- 0.44 0.106% * 0.0249% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1094 (3.95, 3.95, 72.97 ppm): 1 diagonal assignment: * HB THR 94 - HB THR 94 (0.70) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.44, residual support = 25.3: * O T QG2 THR 94 - HB THR 94 2.17 +/- 0.01 99.990% * 99.7175% (0.84 10.00 2.44 25.30) = 100.000% kept HG13 ILE 103 - HB THR 94 10.42 +/- 0.32 0.008% * 0.0308% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 15.42 +/- 0.57 0.001% * 0.0995% (0.83 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 16.52 +/- 0.62 0.001% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 16.69 +/- 0.55 0.000% * 0.0724% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.95, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T HA THR 94 - QG2 THR 94 2.55 +/- 0.07 99.942% * 99.9751% (1.00 10.00 2.95 25.30) = 100.000% kept HA LYS+ 74 - QG2 THR 94 8.89 +/- 0.32 0.058% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.44, residual support = 25.3: * O T HB THR 94 - QG2 THR 94 2.17 +/- 0.01 99.969% * 99.2375% (0.84 10.00 2.44 25.30) = 100.000% kept QB SER 85 - QG2 THR 94 10.80 +/- 0.34 0.007% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 10.22 +/- 0.44 0.010% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 12.88 +/- 0.32 0.002% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 13.22 +/- 0.49 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.96 +/- 0.86 0.007% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.72 +/- 0.37 0.002% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 14.64 +/- 0.39 0.001% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.07 +/- 0.33 0.001% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 17.97 +/- 0.60 0.000% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 73.6: * O T HB2 PHE 95 - HA PHE 95 3.07 +/- 0.01 100.000% *100.0000% (1.00 10.00 3.44 73.55) = 100.000% kept Distance limit 3.65 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 = 73.6: * O T HB3 PHE 95 - HA PHE 95 2.59 +/- 0.04 99.995% * 99.8670% (1.00 10.00 4.00 73.55) = 100.000% kept HG2 GLN 116 - HA PHE 95 14.02 +/- 0.62 0.004% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 20.95 +/- 0.46 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1102 (5.96, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.6: * O T HA PHE 95 - HB2 PHE 95 3.07 +/- 0.01 100.000% *100.0000% (1.00 10.00 3.44 73.55) = 100.000% kept Distance limit 3.74 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 = 73.6: * O T HB3 PHE 95 - HB2 PHE 95 1.75 +/- 0.00 99.999% * 99.8670% (1.00 10.00 3.31 73.55) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 11.80 +/- 0.52 0.001% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 23.86 +/- 0.44 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.60 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 = 73.6: * O T HA PHE 95 - HB3 PHE 95 2.59 +/- 0.04 100.000% *100.0000% (1.00 10.00 4.00 73.55) = 100.000% kept Distance limit 3.40 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 = 73.6: * O T HB2 PHE 95 - HB3 PHE 95 1.75 +/- 0.00 100.000% *100.0000% (1.00 10.00 3.31 73.55) = 100.000% kept Distance limit 2.57 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 3.01 +/- 0.13 98.993% * 99.6213% (0.98 10.00 5.00 115.56) = 100.000% kept HB2 ASP- 105 - HA MET 96 6.58 +/- 0.28 0.957% * 0.0410% (0.40 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA MET 96 11.63 +/- 0.51 0.032% * 0.0761% (0.75 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 14.48 +/- 0.55 0.008% * 0.0723% (0.71 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 16.16 +/- 0.65 0.004% * 0.0644% (0.63 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 16.63 +/- 0.62 0.004% * 0.0684% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 20.34 +/- 0.40 0.001% * 0.0564% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 2.68 +/- 0.13 99.977% * 99.7402% (0.98 10.00 5.00 115.56) = 100.000% kept HB2 LEU 40 - HA MET 96 11.09 +/- 0.38 0.022% * 0.0799% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 22.05 +/- 1.96 0.000% * 0.0865% (0.85 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 19.16 +/- 0.62 0.001% * 0.0249% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 29.50 +/- 2.83 0.000% * 0.0685% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 2.52 +/- 0.39 99.998% * 99.6261% (0.98 10.00 4.44 115.56) = 100.000% kept T HB2 PRO 52 - HA MET 96 17.04 +/- 1.86 0.002% * 0.3739% (0.37 10.00 0.02 0.02) = 0.000% Distance limit 3.78 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 2.92 +/- 0.40 99.741% * 99.7437% (0.59 10.00 4.44 115.56) = 100.000% kept HB3 TRP 87 - HA MET 96 8.26 +/- 0.26 0.248% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA MET 96 14.99 +/- 0.65 0.007% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 19.79 +/- 1.00 0.001% * 0.1374% (0.82 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 17.50 +/- 0.65 0.003% * 0.0457% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 3.01 +/- 0.13 99.598% * 99.9773% (0.98 10.00 5.00 115.56) = 100.000% kept HA PHE 72 - HB2 MET 96 7.73 +/- 0.58 0.402% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.66 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 99.998% * 99.7402% (1.00 10.00 5.00 115.56) = 100.000% kept HB2 LEU 40 - HB2 MET 96 10.75 +/- 0.61 0.002% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 20.19 +/- 2.14 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 19.47 +/- 0.83 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 27.51 +/- 2.97 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 2.93 +/- 0.26 99.998% * 99.6261% (1.00 10.00 4.44 115.56) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 17.99 +/- 1.89 0.002% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.47, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.6: * O T HG3 MET 96 - HB2 MET 96 2.51 +/- 0.21 99.839% * 99.7437% (0.61 10.00 4.44 115.56) = 100.000% kept HB3 TRP 87 - HB2 MET 96 7.61 +/- 0.49 0.157% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 MET 96 17.76 +/- 1.09 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 15.63 +/- 0.53 0.002% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 19.49 +/- 0.59 0.001% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 2.68 +/- 0.13 99.907% * 99.9773% (0.98 10.00 5.00 115.56) = 100.000% kept HA PHE 72 - HB3 MET 96 8.78 +/- 0.41 0.093% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1119 (2.21, 1.93, 36.87 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.6: * O T HB2 MET 96 - HB3 MET 96 1.75 +/- 0.00 99.993% * 99.6213% (1.00 10.00 5.00 115.56) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 9.16 +/- 0.29 0.005% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 12.39 +/- 0.45 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 13.85 +/- 0.66 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.36 +/- 0.74 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.12 +/- 0.88 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 18.00 +/- 0.53 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 2.66 +/- 0.15 99.998% * 99.6261% (1.00 10.00 4.44 115.56) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 16.83 +/- 1.95 0.002% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.74 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 3.00 +/- 0.10 98.929% * 99.7437% (0.61 10.00 4.44 115.56) = 100.000% kept HB3 TRP 87 - HB3 MET 96 6.51 +/- 0.44 1.063% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 MET 96 19.23 +/- 1.05 0.002% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 MET 96 15.79 +/- 0.65 0.005% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 19.01 +/- 0.58 0.002% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 2.52 +/- 0.39 99.945% * 99.6779% (0.98 10.00 4.44 115.56) = 100.000% kept HA PHE 72 - HG2 MET 96 10.14 +/- 0.51 0.052% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% T HA MET 96 - HB2 PRO 52 17.04 +/- 1.86 0.002% * 0.2928% (0.29 10.00 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 19.74 +/- 1.81 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.25 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 2.93 +/- 0.26 99.749% * 99.2205% (1.00 10.00 4.44 115.56) = 100.000% kept HB2 ASP- 105 - HG2 MET 96 8.51 +/- 0.48 0.206% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 12.81 +/- 0.67 0.016% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 13.88 +/- 1.07 0.010% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 17.99 +/- 1.89 0.002% * 0.2915% (0.29 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 16.19 +/- 0.73 0.004% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.64 +/- 0.85 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 16.27 +/- 1.67 0.004% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 19.16 +/- 0.83 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 17.77 +/- 1.49 0.002% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 20.20 +/- 1.41 0.001% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 22.75 +/- 1.59 0.001% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 28.82 +/- 2.06 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 30.83 +/- 1.80 0.000% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 2.66 +/- 0.15 99.410% * 99.3732% (1.00 10.00 4.44 115.56) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 6.46 +/- 0.67 0.571% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 11.65 +/- 0.74 0.016% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 16.83 +/- 1.95 0.002% * 0.2919% (0.29 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 22.64 +/- 2.13 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 20.82 +/- 0.70 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 29.87 +/- 2.99 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 25.25 +/- 1.69 0.000% * 0.0234% (0.24 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 28.21 +/- 2.61 0.000% * 0.0253% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 35.26 +/- 3.87 0.000% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 99.972% * 99.2819% (0.61 10.00 4.00 115.56) = 100.000% kept HB3 TRP 87 - HG2 MET 96 7.03 +/- 0.55 0.027% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% T HG3 MET 96 - HB2 PRO 52 19.32 +/- 2.08 0.000% * 0.2916% (0.18 10.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 16.00 +/- 0.87 0.000% * 0.1071% (0.07 10.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 19.01 +/- 1.28 0.000% * 0.1367% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 13.71 +/- 0.77 0.000% * 0.0134% (0.08 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 17.18 +/- 0.71 0.000% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 19.86 +/- 0.79 0.000% * 0.0455% (0.28 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 17.45 +/- 2.26 0.000% * 0.0107% (0.07 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 33.98 +/- 2.65 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 2.92 +/- 0.40 99.866% * 99.9773% (0.59 10.00 4.44 115.56) = 100.000% kept HA PHE 72 - HG3 MET 96 9.51 +/- 0.62 0.134% * 0.0227% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.19 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 2.51 +/- 0.21 99.912% * 99.6213% (0.61 10.00 4.44 115.56) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 8.80 +/- 0.42 0.071% * 0.0410% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 12.16 +/- 0.78 0.008% * 0.0761% (0.46 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.04 +/- 0.67 0.006% * 0.0723% (0.44 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.25 +/- 0.72 0.002% * 0.0644% (0.39 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.21 +/- 0.74 0.001% * 0.0684% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 18.60 +/- 0.51 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 3.00 +/- 0.10 99.946% * 99.7402% (0.61 10.00 4.44 115.56) = 100.000% kept HB2 LEU 40 - HG3 MET 96 10.82 +/- 0.72 0.052% * 0.0799% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 21.94 +/- 1.96 0.001% * 0.0865% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 21.27 +/- 0.61 0.001% * 0.0249% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 29.17 +/- 2.77 0.000% * 0.0685% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.61, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.6: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% * 99.6261% (0.61 10.00 4.00 115.56) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 19.32 +/- 2.08 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 3.06 +/- 0.02 98.906% * 99.7149% (1.00 10.00 2.89 62.65) = 99.999% kept QE LYS+ 99 - HA PHE 97 7.08 +/- 0.40 0.687% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 97 8.11 +/- 0.79 0.356% * 0.0724% (0.73 1.00 0.02 8.39) = 0.000% HB3 TRP 27 - HA PHE 97 13.26 +/- 0.62 0.016% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA PHE 97 11.99 +/- 0.58 0.029% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 14.87 +/- 0.49 0.008% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1135 (2.36, 5.36, 56.63 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 62.6: * O T HB3 PHE 97 - HA PHE 97 2.65 +/- 0.08 99.980% * 99.7224% (0.95 10.00 3.44 62.65) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.43 +/- 0.41 0.016% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 16.73 +/- 0.31 0.002% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 16.99 +/- 0.46 0.001% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 18.02 +/- 0.88 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 3.06 +/- 0.02 100.000% *100.0000% (1.00 10.00 2.89 62.65) = 100.000% kept Distance limit 3.65 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 99.999% * 99.7224% (0.95 10.00 3.31 62.65) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 12.15 +/- 0.56 0.001% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 15.22 +/- 0.40 0.000% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 16.53 +/- 0.27 0.000% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 19.92 +/- 0.81 0.000% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1139 (5.36, 2.36, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.44, residual support = 62.6: * O T HA PHE 97 - HB3 PHE 97 2.65 +/- 0.08 100.000% *100.0000% (0.95 10.00 3.44 62.65) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1140 (2.99, 2.36, 40.60 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.6: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.920% * 99.7149% (0.95 10.00 3.31 62.65) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 6.06 +/- 0.41 0.064% * 0.0410% (0.39 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 7.93 +/- 0.79 0.015% * 0.0724% (0.69 1.00 0.02 8.39) = 0.000% HB3 PHE 60 - HB3 PHE 97 13.03 +/- 0.56 0.001% * 0.0525% (0.50 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 15.90 +/- 0.66 0.000% * 0.0995% (0.94 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 14.98 +/- 0.62 0.000% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1141 (2.36, 2.36, 40.60 ppm): 1 diagonal assignment: * HB3 PHE 97 - HB3 PHE 97 (0.89) kept Peak 1142 (5.51, 5.51, 53.84 ppm): 1 diagonal assignment: * HA LEU 98 - HA LEU 98 (1.00) kept Peak 1143 (1.41, 5.51, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.97, residual support = 82.0: * O T QB LEU 98 - HA LEU 98 2.19 +/- 0.04 99.958% * 99.2568% (0.87 10.00 4.97 82.05) = 100.000% kept HB VAL 42 - HA LEU 98 8.55 +/- 0.32 0.030% * 0.0226% (0.20 1.00 0.02 0.68) = 0.000% HD3 LYS+ 121 - HA LEU 98 13.20 +/- 1.70 0.003% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LEU 98 13.32 +/- 2.31 0.003% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 17.45 +/- 0.58 0.000% * 0.1142% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LEU 98 17.50 +/- 0.67 0.000% * 0.1104% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 14.54 +/- 0.83 0.001% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.44 +/- 0.25 0.001% * 0.0602% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 13.79 +/- 0.74 0.002% * 0.0177% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 17.27 +/- 1.30 0.000% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 17.74 +/- 0.71 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 16.51 +/- 0.42 0.001% * 0.0353% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 22.92 +/- 1.51 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 20.32 +/- 0.72 0.000% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1144 (0.71, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 82.0: * T QD1 LEU 98 - HA LEU 98 2.82 +/- 0.32 84.802% * 99.9119% (1.00 10.00 4.55 82.05) = 99.994% kept QD2 LEU 104 - HA LEU 98 3.91 +/- 0.34 15.186% * 0.0308% (0.31 1.00 0.02 5.69) = 0.006% QG2 ILE 19 - HA LEU 98 13.44 +/- 0.48 0.008% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 15.15 +/- 0.62 0.004% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.02 A, kept. Peak 1145 (0.55, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 4.36, residual support = 81.5: * T QD2 LEU 98 - HA LEU 98 3.85 +/- 0.48 90.331% * 89.7902% (1.00 10.00 4.39 82.05) = 98.944% kept QG2 VAL 41 - HA LEU 98 5.89 +/- 0.56 9.331% * 9.2750% (0.95 1.00 2.18 30.54) = 1.056% kept T QD1 LEU 80 - HA LEU 98 15.48 +/- 1.04 0.027% * 0.8979% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 98 10.18 +/- 0.58 0.311% * 0.0369% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.38 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 = 82.0: * O T HA LEU 98 - QB LEU 98 2.19 +/- 0.04 100.000% *100.0000% (0.87 10.00 4.97 82.05) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.41, 1.41, 47.50 ppm): 1 diagonal assignment: * QB LEU 98 - QB LEU 98 (0.75) kept Peak 1148 (0.71, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.58, residual support = 82.0: * O T QD1 LEU 98 - QB LEU 98 2.09 +/- 0.13 99.458% * 99.3996% (0.87 10.00 3.58 82.05) = 100.000% kept QD2 LEU 104 - QB LEU 98 5.12 +/- 0.31 0.534% * 0.0307% (0.27 1.00 0.02 5.69) = 0.000% T QG2 ILE 19 - QB LEU 98 10.91 +/- 0.48 0.005% * 0.3731% (0.33 10.00 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 12.40 +/- 0.63 0.003% * 0.1967% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 3.4, residual support = 79.6: * O T QD2 LEU 98 - QB LEU 98 2.05 +/- 0.16 95.021% * 51.1151% (0.87 10.00 3.44 82.05) = 95.287% kept T QG2 VAL 41 - QB LEU 98 3.56 +/- 0.52 4.968% * 48.3528% (0.82 10.00 2.61 30.54) = 4.713% kept T QD1 LEU 80 - QB LEU 98 12.57 +/- 0.90 0.002% * 0.5112% (0.87 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 10.02 +/- 0.46 0.008% * 0.0210% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1150 (5.51, 0.71, 25.69 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.55, residual support = 82.0: * T HA LEU 98 - QD1 LEU 98 2.82 +/- 0.32 100.000% *100.0000% (1.00 10.00 4.55 82.05) = 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 = 3.58, residual support = 82.0: * O T QB LEU 98 - QD1 LEU 98 2.09 +/- 0.13 99.913% * 98.1517% (0.87 10.00 3.58 82.05) = 100.000% kept T HG LEU 80 - QD1 LEU 98 12.01 +/- 1.09 0.003% * 0.5508% (0.49 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 98 7.48 +/- 0.42 0.057% * 0.0224% (0.20 1.00 0.02 0.68) = 0.000% T HG12 ILE 19 - QD1 LEU 98 14.48 +/- 0.51 0.001% * 0.6863% (0.61 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 12.40 +/- 1.51 0.004% * 0.1132% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 12.01 +/- 0.61 0.003% * 0.1092% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 13.25 +/- 0.47 0.002% * 0.1129% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 12.72 +/- 0.51 0.002% * 0.0595% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 10.49 +/- 0.58 0.007% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 12.58 +/- 1.68 0.003% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 12.55 +/- 0.54 0.002% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 13.75 +/- 0.53 0.001% * 0.0349% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 19.42 +/- 1.17 0.000% * 0.0686% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 17.61 +/- 0.60 0.000% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.88 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 = 2.88, residual support = 82.0: * O T QD2 LEU 98 - QD1 LEU 98 2.03 +/- 0.06 98.848% * 98.8770% (1.00 10.00 2.88 82.05) = 99.999% kept QG2 VAL 41 - QD1 LEU 98 4.51 +/- 0.60 1.135% * 0.0935% (0.95 1.00 0.02 30.54) = 0.001% T QD1 LEU 80 - QD1 LEU 98 10.95 +/- 0.96 0.005% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 9.24 +/- 0.64 0.012% * 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 = 82.0: * T HA LEU 98 - QD2 LEU 98 3.85 +/- 0.48 99.970% * 99.4301% (1.00 10.00 4.39 82.05) = 100.000% kept T HA LEU 98 - QD1 LEU 80 15.48 +/- 1.04 0.030% * 0.5699% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1155 (1.41, 0.55, 25.87 ppm): 28 chemical-shift based assignments, quality = 0.792, support = 3.74, residual support = 82.8: * O T QB LEU 98 - QD2 LEU 98 2.05 +/- 0.16 47.097% * 57.4147% (0.87 10.00 3.44 82.05) = 80.794% kept O T HB2 LEU 80 - QD1 LEU 80 2.68 +/- 0.38 12.693% * 36.6149% (0.55 10.00 5.07 86.23) = 13.886% kept O HG LEU 80 - QD1 LEU 80 2.10 +/- 0.02 40.047% * 4.4452% (0.28 1.00 4.81 86.23) = 5.319% kept T HB2 LEU 80 - QD2 LEU 98 11.03 +/- 0.57 0.002% * 0.6388% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 80 8.01 +/- 1.62 0.028% * 0.0379% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 98 6.16 +/- 0.65 0.079% * 0.0131% (0.20 1.00 0.02 0.68) = 0.000% T QB LEU 98 - QD1 LEU 80 12.57 +/- 0.90 0.001% * 0.3291% (0.50 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 7.94 +/- 1.44 0.024% * 0.0059% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 8.60 +/- 0.86 0.011% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 11.89 +/- 0.63 0.001% * 0.0660% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 10.78 +/- 1.04 0.003% * 0.0322% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 10.40 +/- 1.03 0.003% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 13.55 +/- 1.38 0.001% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 11.57 +/- 1.31 0.002% * 0.0230% (0.35 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 12.50 +/- 0.86 0.001% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 11.60 +/- 1.68 0.002% * 0.0131% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 13.12 +/- 0.53 0.001% * 0.0348% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 13.08 +/- 0.59 0.001% * 0.0204% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 13.52 +/- 1.06 0.001% * 0.0200% (0.30 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 12.79 +/- 1.45 0.001% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 13.75 +/- 1.40 0.001% * 0.0117% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 14.33 +/- 1.75 0.001% * 0.0095% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 17.75 +/- 1.40 0.000% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 17.07 +/- 1.83 0.000% * 0.0230% (0.35 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 16.57 +/- 0.87 0.000% * 0.0131% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 22.31 +/- 1.83 0.000% * 0.0379% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 18.12 +/- 1.46 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 18.93 +/- 1.87 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1156 (0.71, 0.55, 25.87 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.88, residual support = 82.0: * O T QD1 LEU 98 - QD2 LEU 98 2.03 +/- 0.06 99.765% * 98.8641% (1.00 10.00 2.88 82.05) = 100.000% kept T QD2 LEU 104 - QD2 LEU 98 6.46 +/- 0.51 0.121% * 0.3051% (0.31 10.00 0.02 5.69) = 0.000% T QD1 LEU 98 - QD1 LEU 80 10.95 +/- 0.96 0.005% * 0.5667% (0.57 10.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD1 LEU 80 7.36 +/- 1.12 0.066% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 8.90 +/- 0.55 0.015% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 8.78 +/- 1.28 0.022% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 10.45 +/- 0.64 0.006% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 16.18 +/- 0.97 0.000% * 0.1749% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 176.8: * O T HG3 LYS+ 99 - HA LYS+ 99 2.82 +/- 0.50 98.883% * 98.7502% (1.00 10.00 6.44 176.78) = 99.999% kept QG2 THR 39 - HA LYS+ 99 6.93 +/- 0.46 0.856% * 0.0639% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HA LYS+ 99 9.26 +/- 0.75 0.125% * 0.3706% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 99 9.68 +/- 0.78 0.122% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 18.04 +/- 0.40 0.002% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 16.79 +/- 0.99 0.004% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 18.84 +/- 0.86 0.002% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 19.86 +/- 1.48 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 16.66 +/- 0.48 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 23.58 +/- 0.75 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.08 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.555, support = 5.99, residual support = 176.8: O T HB3 LYS+ 99 - HA LYS+ 99 2.78 +/- 0.26 88.105% * 28.6795% (0.41 10.00 6.05 176.78) = 75.614% kept * T QD LYS+ 99 - HA LYS+ 99 3.94 +/- 0.11 11.681% * 69.7607% (1.00 10.00 5.82 176.78) = 24.385% kept T QD LYS+ 106 - HA LYS+ 99 11.22 +/- 0.89 0.025% * 0.6961% (1.00 10.00 0.02 0.02) = 0.001% QD LYS+ 102 - HA LYS+ 99 8.08 +/- 0.72 0.177% * 0.0155% (0.22 1.00 0.02 1.30) = 0.000% T QG1 ILE 56 - HA LYS+ 99 17.08 +/- 0.25 0.002% * 0.3670% (0.53 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 99 17.01 +/- 1.16 0.002% * 0.2868% (0.41 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 13.64 +/- 0.84 0.007% * 0.0644% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.46 +/- 0.75 0.000% * 0.0559% (0.80 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 24.60 +/- 0.40 0.000% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.51 +/- 0.31 0.000% * 0.0262% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 176.8: * O T HG2 LYS+ 99 - HA LYS+ 99 2.58 +/- 0.32 99.285% * 98.5233% (1.00 10.00 7.08 176.78) = 99.999% kept T HG2 LYS+ 38 - HA LYS+ 99 8.88 +/- 0.41 0.080% * 0.9657% (0.98 10.00 0.02 0.02) = 0.001% HG LEU 98 - HA LYS+ 99 6.34 +/- 0.20 0.596% * 0.0219% (0.22 1.00 0.02 15.92) = 0.000% HB2 LEU 31 - HA LYS+ 99 11.32 +/- 0.60 0.019% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 14.05 +/- 1.75 0.009% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 14.44 +/- 0.52 0.004% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 15.54 +/- 0.39 0.003% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 17.71 +/- 0.36 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 17.56 +/- 0.50 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 19.91 +/- 0.60 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 22.91 +/- 0.98 0.000% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 18.11 +/- 0.44 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.01 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.5, residual support = 176.8: * T QE LYS+ 99 - HA LYS+ 99 3.74 +/- 0.38 97.457% * 98.3577% (1.00 10.00 5.50 176.78) = 99.990% kept T QE LYS+ 102 - HA LYS+ 99 8.69 +/- 0.63 0.749% * 0.6756% (0.69 10.00 0.02 1.30) = 0.005% T QE LYS+ 38 - HA LYS+ 99 9.43 +/- 0.52 0.497% * 0.8821% (0.90 10.00 0.02 0.02) = 0.005% HB2 PHE 97 - HA LYS+ 99 7.87 +/- 0.20 1.277% * 0.0404% (0.41 1.00 0.02 0.02) = 0.001% HB3 TRP 27 - HA LYS+ 99 16.09 +/- 0.65 0.020% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.02 A, kept. Peak 1164 (4.38, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 176.8: * O T HA LYS+ 99 - HB2 LYS+ 99 2.79 +/- 0.22 96.052% * 99.5483% (1.00 10.00 7.00 176.78) = 99.999% kept HA LEU 40 - HB2 LYS+ 99 4.84 +/- 0.61 3.890% * 0.0248% (0.25 1.00 0.02 14.60) = 0.001% HA ASN 35 - HB2 LYS+ 99 10.08 +/- 0.54 0.048% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 14.36 +/- 1.42 0.006% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 20.74 +/- 0.84 0.001% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 17.84 +/- 0.66 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 21.98 +/- 0.79 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 18.60 +/- 1.09 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 21.52 +/- 0.64 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 23.68 +/- 2.18 0.000% * 0.0135% (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 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 = 176.8: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.43 +/- 0.12 99.904% * 98.7502% (1.00 10.00 6.44 176.78) = 100.000% kept T HG3 LYS+ 38 - HB2 LYS+ 99 11.14 +/- 0.70 0.012% * 0.3706% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 99 8.31 +/- 0.39 0.071% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 11.81 +/- 0.80 0.009% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 18.46 +/- 0.44 0.001% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 18.55 +/- 1.11 0.001% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 19.80 +/- 0.81 0.000% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 19.87 +/- 1.67 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.54 +/- 0.88 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 22.49 +/- 1.06 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.558, support = 5.01, residual support = 176.8: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 89.630% * 25.3555% (0.41 4.79 176.78) = 74.979% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.58 +/- 0.23 10.336% * 73.3706% (1.00 5.69 176.78) = 25.021% kept QD LYS+ 102 - HB2 LYS+ 99 7.34 +/- 1.21 0.031% * 0.0574% (0.22 0.02 1.30) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 10.32 +/- 0.62 0.002% * 0.2571% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 15.23 +/- 0.85 0.000% * 0.2379% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 15.49 +/- 1.32 0.000% * 0.1059% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 16.65 +/- 0.66 0.000% * 0.1356% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 22.19 +/- 1.02 0.000% * 0.2063% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 23.31 +/- 0.67 0.000% * 0.1770% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 22.44 +/- 0.70 0.000% * 0.0967% (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 = 176.8: * O HG2 LYS+ 99 - HB2 LYS+ 99 3.03 +/- 0.02 99.266% * 98.2876% (1.00 7.08 176.78) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 7.17 +/- 0.48 0.624% * 0.0618% (0.22 0.02 15.92) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 99 10.89 +/- 0.40 0.047% * 0.2722% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 13.66 +/- 0.73 0.013% * 0.2319% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 12.95 +/- 1.67 0.028% * 0.0857% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 14.31 +/- 0.68 0.009% * 0.1572% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 16.17 +/- 0.91 0.005% * 0.1245% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 17.83 +/- 0.34 0.002% * 0.2016% (0.73 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 18.05 +/- 0.55 0.002% * 0.0947% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 21.69 +/- 1.25 0.001% * 0.2490% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 21.28 +/- 0.74 0.001% * 0.1907% (0.69 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 18.82 +/- 0.50 0.002% * 0.0428% (0.15 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1169 (3.01, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.22, residual support = 176.8: * QE LYS+ 99 - HB2 LYS+ 99 3.47 +/- 0.50 96.308% * 99.0730% (1.00 5.22 176.78) = 99.992% kept QE LYS+ 102 - HB2 LYS+ 99 8.00 +/- 1.08 1.770% * 0.2606% (0.69 0.02 1.30) = 0.005% HB2 PHE 97 - HB2 LYS+ 99 6.88 +/- 0.54 1.778% * 0.1560% (0.41 0.02 0.02) = 0.003% QE LYS+ 38 - HB2 LYS+ 99 10.86 +/- 0.60 0.138% * 0.3403% (0.90 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LYS+ 99 17.94 +/- 0.96 0.006% * 0.1701% (0.45 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1170 (4.38, 1.24, 26.01 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 176.8: * O T HA LYS+ 99 - HG3 LYS+ 99 2.82 +/- 0.50 82.097% * 97.9094% (1.00 10.00 6.44 176.78) = 99.995% kept HA LEU 40 - HG3 LYS+ 99 4.15 +/- 1.17 13.221% * 0.0244% (0.25 1.00 0.02 14.60) = 0.004% HA ASN 35 - HG3 LYS+ 38 5.29 +/- 0.67 4.324% * 0.0099% (0.10 1.00 0.02 0.02) = 0.001% T HA LYS+ 99 - HG3 LYS+ 38 9.26 +/- 0.75 0.104% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 LYS+ 99 8.93 +/- 0.84 0.102% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 18.04 +/- 0.40 0.002% * 0.3971% (0.41 10.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 14.49 +/- 1.44 0.006% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 22.12 +/- 0.96 0.000% * 0.9262% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 8.89 +/- 0.42 0.127% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 16.88 +/- 0.57 0.003% * 0.0376% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 20.38 +/- 0.49 0.001% * 0.0383% (0.39 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 18.83 +/- 0.83 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 23.64 +/- 0.78 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 17.88 +/- 1.39 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 21.79 +/- 0.60 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 18.35 +/- 0.49 0.002% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 19.41 +/- 0.44 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 28.48 +/- 0.60 0.000% * 0.0966% (0.10 10.00 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 25.62 +/- 0.83 0.000% * 0.0344% (0.35 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 20.77 +/- 1.79 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 22.32 +/- 0.88 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 22.66 +/- 2.50 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 20.84 +/- 0.49 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 17.51 +/- 1.69 0.003% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 20.15 +/- 3.08 0.002% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 23.49 +/- 0.89 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 28.00 +/- 2.25 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 25.10 +/- 0.57 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 31.72 +/- 0.81 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 27.54 +/- 0.62 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 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 = 0.923, support = 4.74, residual support = 179.8: * O T QE LYS+ 99 - HG3 LYS+ 99 2.58 +/- 0.62 50.256% * 89.0505% (1.00 10.00 4.79 176.78) = 91.540% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.51 +/- 0.36 49.626% * 8.3338% (0.09 10.00 4.28 212.94) = 8.459% kept T QE LYS+ 102 - HG3 LYS+ 99 9.33 +/- 1.26 0.037% * 0.6117% (0.69 10.00 0.02 1.30) = 0.000% T QE LYS+ 38 - HG3 LYS+ 99 9.07 +/- 0.72 0.021% * 0.7986% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 9.01 +/- 0.54 0.025% * 0.0929% (0.10 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 8.92 +/- 0.51 0.024% * 0.0366% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 15.43 +/- 1.18 0.001% * 0.2481% (0.28 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 14.33 +/- 1.88 0.003% * 0.0638% (0.07 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 18.56 +/- 0.62 0.000% * 0.3611% (0.41 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 11.79 +/- 0.78 0.005% * 0.0162% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 13.74 +/- 0.41 0.002% * 0.0148% (0.17 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 23.84 +/- 0.62 0.000% * 0.3239% (0.36 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 18.47 +/- 1.32 0.000% * 0.0399% (0.45 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 16.82 +/- 0.70 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 19.26 +/- 0.60 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1176 (4.38, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 176.8: * T HA LYS+ 99 - QD LYS+ 99 3.94 +/- 0.11 79.825% * 95.6295% (1.00 10.00 5.82 176.78) = 99.990% kept HA LEU 40 - QD LYS+ 99 5.03 +/- 0.24 19.148% * 0.0238% (0.25 1.00 0.02 14.60) = 0.006% T HA LYS+ 99 - QD LYS+ 106 11.22 +/- 0.89 0.165% * 0.7700% (0.81 10.00 0.02 0.02) = 0.002% T HA LEU 123 - QD LYS+ 99 11.60 +/- 1.23 0.152% * 0.8295% (0.87 10.00 0.02 0.02) = 0.002% HA ASN 35 - QD LYS+ 99 9.77 +/- 0.64 0.394% * 0.0923% (0.97 1.00 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 106 14.04 +/- 0.73 0.042% * 0.7283% (0.76 10.00 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 16.49 +/- 0.87 0.016% * 0.6679% (0.70 10.00 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 19.34 +/- 0.71 0.006% * 0.9046% (0.95 10.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 14.49 +/- 1.24 0.040% * 0.0643% (0.67 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 12.29 +/- 0.90 0.094% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 16.35 +/- 1.23 0.017% * 0.0743% (0.78 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 14.29 +/- 0.64 0.038% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 16.20 +/- 0.61 0.017% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 20.00 +/- 0.69 0.005% * 0.0799% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 16.64 +/- 0.93 0.015% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 17.45 +/- 0.54 0.011% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 19.56 +/- 0.66 0.005% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 21.08 +/- 1.75 0.004% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 20.88 +/- 1.06 0.004% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 25.83 +/- 1.53 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.06 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 176.8: * O HG2 LYS+ 99 - QD LYS+ 99 2.35 +/- 0.18 99.585% * 91.7124% (1.00 1.00 5.87 176.78) = 99.999% kept T HG2 LYS+ 111 - QD LYS+ 106 11.21 +/- 1.55 0.012% * 2.2576% (0.72 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 106 7.39 +/- 1.42 0.204% * 0.0560% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 99 9.47 +/- 0.64 0.025% * 0.3065% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 106 9.17 +/- 0.85 0.034% * 0.1828% (0.58 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 10.03 +/- 1.57 0.036% * 0.0965% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 8.56 +/- 0.38 0.050% * 0.0696% (0.22 1.00 0.02 15.92) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 12.64 +/- 0.73 0.005% * 0.2517% (0.81 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 10.91 +/- 0.88 0.013% * 0.0859% (0.27 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 11.73 +/- 1.28 0.008% * 0.1129% (0.36 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 20.50 +/- 1.11 0.000% * 2.8040% (0.90 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 13.15 +/- 0.75 0.004% * 0.1770% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 13.85 +/- 0.52 0.003% * 0.2612% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 12.95 +/- 0.43 0.004% * 0.1425% (0.46 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 15.09 +/- 1.55 0.002% * 0.2103% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 11.72 +/- 1.00 0.008% * 0.0388% (0.12 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 15.42 +/- 1.52 0.002% * 0.1729% (0.55 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 15.85 +/- 0.55 0.001% * 0.1402% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 17.88 +/- 0.29 0.001% * 0.2270% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 18.73 +/- 1.09 0.000% * 0.2468% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 15.92 +/- 0.98 0.001% * 0.0777% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 17.77 +/- 0.48 0.001% * 0.1067% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 21.03 +/- 0.53 0.000% * 0.2148% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 18.65 +/- 0.45 0.000% * 0.0482% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.24, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 176.8: * O T HG3 LYS+ 99 - QD LYS+ 99 2.39 +/- 0.18 99.700% * 94.6730% (1.00 10.00 5.27 176.78) = 99.999% kept T HG3 LYS+ 38 - QD LYS+ 99 9.49 +/- 0.72 0.035% * 0.3553% (0.38 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 106 9.48 +/- 1.23 0.037% * 0.3134% (0.33 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 99 7.14 +/- 0.33 0.151% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 12.38 +/- 0.69 0.006% * 0.7623% (0.81 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 10.60 +/- 0.59 0.016% * 0.1697% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 12.17 +/- 1.39 0.009% * 0.2600% (0.27 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 15.03 +/- 1.06 0.002% * 0.7606% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 10.73 +/- 2.05 0.026% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 11.29 +/- 0.76 0.010% * 0.0938% (0.99 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 19.09 +/- 0.98 0.000% * 0.9446% (1.00 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 15.73 +/- 0.63 0.001% * 0.2108% (0.22 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 18.74 +/- 0.40 0.000% * 0.3892% (0.41 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 13.76 +/- 0.72 0.003% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 19.14 +/- 1.30 0.000% * 0.2861% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 15.58 +/- 1.13 0.002% * 0.0756% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 21.21 +/- 0.95 0.000% * 0.3229% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 17.24 +/- 0.92 0.001% * 0.0896% (0.95 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 19.23 +/- 1.15 0.000% * 0.0721% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 19.38 +/- 1.47 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 = 4.47, residual support = 176.8: * O T QE LYS+ 99 - QD LYS+ 99 2.09 +/- 0.03 99.648% * 96.3213% (1.00 10.00 4.47 176.78) = 99.999% kept T QE LYS+ 38 - QD LYS+ 99 9.06 +/- 0.97 0.020% * 0.8638% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 99 8.70 +/- 0.92 0.024% * 0.6616% (0.69 10.00 0.02 1.30) = 0.000% T QE LYS+ 102 - QD LYS+ 106 8.67 +/- 1.36 0.029% * 0.5327% (0.55 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 106 5.87 +/- 0.42 0.225% * 0.0319% (0.33 1.00 0.02 8.39) = 0.000% T QE LYS+ 99 - QD LYS+ 106 11.32 +/- 0.64 0.004% * 0.7755% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.55 +/- 0.44 0.048% * 0.0396% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 18.12 +/- 0.92 0.000% * 0.6955% (0.72 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.47 +/- 1.56 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.82 +/- 0.56 0.000% * 0.0432% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1188 (4.38, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.975, support = 5.39, residual support = 171.3: * T HA LYS+ 99 - QE LYS+ 99 3.74 +/- 0.38 41.316% * 95.8028% (1.00 10.00 5.50 176.78) = 96.653% kept HA LEU 40 - QE LYS+ 99 3.55 +/- 0.32 55.565% * 2.4609% (0.25 1.00 2.06 14.60) = 3.339% kept T HA LYS+ 99 - QE LYS+ 102 8.69 +/- 0.63 0.298% * 0.6534% (0.68 10.00 0.02 1.30) = 0.005% HA ASN 35 - QE LYS+ 38 6.30 +/- 0.55 1.977% * 0.0249% (0.26 1.00 0.02 0.02) = 0.001% T HA LYS+ 99 - QE LYS+ 38 9.43 +/- 0.52 0.185% * 0.2585% (0.27 10.00 0.02 0.02) = 0.001% HA ASN 35 - QE LYS+ 99 9.10 +/- 0.57 0.216% * 0.0925% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 99 10.61 +/- 1.14 0.109% * 0.0831% (0.87 1.00 0.02 0.02) = 0.000% HA ASN 35 - QE LYS+ 102 12.55 +/- 1.09 0.037% * 0.0631% (0.66 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.46 +/- 0.47 0.183% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 11.20 +/- 0.73 0.062% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 18.38 +/- 0.56 0.003% * 0.0906% (0.95 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 15.05 +/- 0.48 0.010% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 19.67 +/- 0.71 0.002% * 0.0800% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 14.67 +/- 1.00 0.012% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 19.65 +/- 1.27 0.002% * 0.0567% (0.59 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 22.46 +/- 0.80 0.001% * 0.0618% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 19.53 +/- 1.57 0.002% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 22.73 +/- 1.09 0.001% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 18.19 +/- 0.56 0.003% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 19.18 +/- 1.74 0.003% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 21.30 +/- 0.68 0.001% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 17.35 +/- 1.55 0.005% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 19.52 +/- 2.66 0.003% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 27.05 +/- 0.78 0.000% * 0.0244% (0.26 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 23.19 +/- 0.97 0.001% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 24.63 +/- 0.65 0.001% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 23.94 +/- 0.76 0.001% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 29.58 +/- 0.87 0.000% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 27.42 +/- 2.21 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 26.25 +/- 0.83 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.446, support = 4.52, residual support = 176.8: O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.03 90.878% * 59.3751% (0.41 10.00 4.47 176.78) = 93.993% kept HB3 LYS+ 99 - QE LYS+ 99 3.39 +/- 0.56 9.001% * 38.3099% (1.00 1.00 5.31 176.78) = 6.007% kept T QD LYS+ 106 - QE LYS+ 102 8.67 +/- 1.36 0.027% * 0.3697% (0.26 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.70 +/- 0.92 0.022% * 0.4049% (0.28 10.00 0.02 1.30) = 0.000% HB3 LYS+ 99 - QE LYS+ 102 8.03 +/- 0.98 0.040% * 0.0985% (0.68 1.00 0.02 1.30) = 0.000% T QD LYS+ 99 - QE LYS+ 38 9.06 +/- 0.97 0.019% * 0.1602% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.32 +/- 0.64 0.004% * 0.5420% (0.38 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 10.75 +/- 0.77 0.006% * 0.0390% (0.27 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 15.06 +/- 0.45 0.001% * 0.1416% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.75 +/- 0.84 0.001% * 0.0322% (0.22 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 18.12 +/- 0.92 0.000% * 0.1462% (0.10 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 17.93 +/- 0.72 0.000% * 0.0965% (0.67 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 17.61 +/- 1.24 0.000% * 0.0753% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 19.91 +/- 0.64 0.000% * 0.1104% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.42 +/- 0.61 0.000% * 0.0219% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.69 +/- 0.59 0.000% * 0.0087% (0.06 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 22.78 +/- 0.51 0.000% * 0.0382% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 25.10 +/- 0.61 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 = 0.919, support = 4.74, residual support = 180.0: * O T HG3 LYS+ 99 - QE LYS+ 99 2.58 +/- 0.62 50.057% * 88.1476% (1.00 10.00 4.79 176.78) = 90.939% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.51 +/- 0.36 49.253% * 8.9252% (0.10 10.00 4.28 212.94) = 9.060% kept QG2 THR 39 - QE LYS+ 99 5.52 +/- 0.44 0.525% * 0.0570% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 99 - QE LYS+ 102 9.33 +/- 1.26 0.036% * 0.6011% (0.68 10.00 0.02 1.30) = 0.000% T HG3 LYS+ 38 - QE LYS+ 99 9.01 +/- 0.54 0.024% * 0.3308% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 9.07 +/- 0.72 0.021% * 0.2378% (0.27 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 9.63 +/- 0.86 0.017% * 0.0874% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 7.87 +/- 0.44 0.049% * 0.0154% (0.17 1.00 0.02 23.35) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 14.33 +/- 1.88 0.003% * 0.2256% (0.26 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 102 15.43 +/- 1.18 0.001% * 0.2471% (0.28 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 11.85 +/- 0.71 0.005% * 0.0236% (0.27 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 18.56 +/- 0.62 0.000% * 0.3624% (0.41 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 13.30 +/- 0.69 0.003% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 15.44 +/- 0.92 0.001% * 0.0834% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 17.82 +/- 1.02 0.001% * 0.0880% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 16.08 +/- 0.82 0.001% * 0.0596% (0.68 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 14.95 +/- 0.56 0.001% * 0.0196% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 17.45 +/- 1.80 0.000% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 19.12 +/- 1.39 0.000% * 0.0570% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 21.18 +/- 0.66 0.000% * 0.0600% (0.68 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 18.04 +/- 0.81 0.000% * 0.0225% (0.26 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 23.84 +/- 0.62 0.000% * 0.0978% (0.11 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 22.01 +/- 0.84 0.000% * 0.0569% (0.65 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.59 +/- 0.74 0.000% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 20.98 +/- 0.72 0.000% * 0.0301% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 21.54 +/- 1.40 0.000% * 0.0205% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 23.33 +/- 0.66 0.000% * 0.0237% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 24.67 +/- 1.10 0.000% * 0.0154% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 21.67 +/- 0.68 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 30.15 +/- 0.89 0.000% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1193 (3.01, 3.01, 42.52 ppm): 3 diagonal assignments: * QE LYS+ 99 - QE LYS+ 99 (1.00) kept QE LYS+ 102 - QE LYS+ 102 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.24) kept Peak 1194 (3.81, 3.81, 57.72 ppm): 2 diagonal assignments: * HA GLU- 100 - HA GLU- 100 (1.00) kept HA LYS+ 38 - HA LYS+ 38 (0.01) kept Peak 1195 (2.37, 3.81, 57.72 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB2 GLU- 100 - HA GLU- 100 2.97 +/- 0.06 98.640% * 99.1823% (1.00 10.00 4.26 75.94) = 99.999% kept T HB2 GLU- 100 - HA LYS+ 38 6.61 +/- 0.99 1.127% * 0.0599% (0.06 10.00 0.02 0.02) = 0.001% HB3 PHE 97 - HA GLU- 100 10.54 +/- 0.18 0.050% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA GLU- 100 10.95 +/- 0.67 0.044% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 9.22 +/- 0.60 0.120% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 26.27 +/- 0.51 0.000% * 0.4447% (0.45 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 12.59 +/- 0.27 0.017% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 22.73 +/- 1.07 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 26.33 +/- 0.50 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 26.12 +/- 0.41 0.000% * 0.0269% (0.03 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 22.62 +/- 0.99 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 27.57 +/- 0.70 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 2.32 +/- 0.05 98.767% * 99.2716% (1.00 10.00 4.26 75.94) = 99.999% kept T HB3 GLU- 100 - HA LYS+ 38 5.39 +/- 1.13 1.215% * 0.0600% (0.06 10.00 0.02 0.02) = 0.001% HB2 GLN 30 - HA GLU- 100 13.91 +/- 0.87 0.002% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 16.22 +/- 0.88 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 11.88 +/- 0.40 0.006% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 18.42 +/- 1.28 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 16.93 +/- 1.79 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 20.78 +/- 0.45 0.000% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 13.90 +/- 0.37 0.002% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 22.61 +/- 0.64 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 23.84 +/- 0.33 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 13.72 +/- 1.79 0.003% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 15.75 +/- 1.00 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 22.37 +/- 1.10 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 31.39 +/- 0.72 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 26.37 +/- 0.59 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 23.22 +/- 0.88 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 23.50 +/- 0.60 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 20.17 +/- 0.80 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 24.82 +/- 0.48 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 31.69 +/- 0.96 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 28.46 +/- 0.59 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1197 (2.23, 3.81, 57.72 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HG2 GLU- 100 - HA GLU- 100 3.02 +/- 0.16 84.081% * 99.4988% (1.00 10.00 4.73 75.94) = 99.989% kept T HG2 GLU- 100 - HA LYS+ 38 4.57 +/- 1.03 15.837% * 0.0601% (0.06 10.00 0.02 0.02) = 0.011% HB2 MET 96 - HA GLU- 100 12.80 +/- 0.40 0.015% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 13.01 +/- 0.78 0.014% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 15.40 +/- 0.33 0.005% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 17.30 +/- 0.69 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 11.71 +/- 0.63 0.028% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.66 +/- 0.47 0.006% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 19.86 +/- 1.32 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 25.14 +/- 0.94 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 21.10 +/- 0.56 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.32 +/- 0.32 0.005% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 17.76 +/- 0.39 0.002% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 27.24 +/- 1.17 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.59 +/- 1.12 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 25.22 +/- 0.80 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 19.93 +/- 0.60 0.001% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 29.22 +/- 1.20 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.10 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB2 GLU- 100 2.97 +/- 0.06 98.869% * 98.6741% (1.00 10.00 4.26 75.94) = 99.997% kept T HA LYS+ 38 - HB2 GLU- 100 6.61 +/- 0.99 1.130% * 0.2197% (0.22 10.00 0.02 0.02) = 0.003% T HD2 PRO 58 - HB2 GLU- 100 28.24 +/- 0.43 0.000% * 0.9672% (0.98 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 GLU- 100 20.21 +/- 0.82 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 29.12 +/- 0.76 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 +/- 0.00 100.000% * 99.3690% (1.00 10.00 2.00 75.94) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 16.34 +/- 0.74 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 18.68 +/- 0.76 0.000% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 19.31 +/- 1.19 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 21.47 +/- 0.82 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 22.80 +/- 0.70 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 18.41 +/- 1.89 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 25.27 +/- 0.52 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 24.11 +/- 0.93 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 26.71 +/- 0.88 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 32.70 +/- 0.80 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 3.04 +/- 0.03 99.971% * 99.5837% (1.00 10.00 3.25 75.94) = 100.000% kept HB2 MET 96 - HB2 GLU- 100 14.31 +/- 0.70 0.010% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLU- 100 15.45 +/- 0.54 0.006% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 GLU- 100 14.09 +/- 0.60 0.011% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 100 19.85 +/- 0.73 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 GLU- 100 21.38 +/- 1.19 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 27.25 +/- 0.84 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 23.63 +/- 0.58 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 28.37 +/- 1.43 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 2.32 +/- 0.05 98.784% * 99.5406% (1.00 10.00 4.26 75.94) = 99.997% kept T HA LYS+ 38 - HB3 GLU- 100 5.39 +/- 1.13 1.215% * 0.2216% (0.22 10.00 0.02 0.02) = 0.003% HA VAL 83 - HB3 GLU- 100 20.11 +/- 0.63 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 28.63 +/- 0.43 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 29.45 +/- 0.69 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 11.81 +/- 0.10 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 11.98 +/- 1.05 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 24.44 +/- 1.15 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 27.40 +/- 0.52 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 27.62 +/- 0.46 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 2.44 +/- 0.07 99.993% * 99.0882% (1.00 10.00 3.25 75.94) = 100.000% kept T HB VAL 70 - HB3 GLU- 100 14.11 +/- 0.61 0.003% * 0.3058% (0.31 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 100 14.66 +/- 0.39 0.002% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 16.48 +/- 0.20 0.001% * 0.0860% (0.87 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 21.04 +/- 1.44 0.000% * 0.2471% (0.25 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 18.83 +/- 1.04 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 27.10 +/- 1.00 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 22.76 +/- 0.95 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 28.99 +/- 1.17 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.05 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HA GLU- 100 - HG2 GLU- 100 3.02 +/- 0.16 84.150% * 99.5406% (1.00 10.00 4.73 75.94) = 99.958% kept T HA LYS+ 38 - HG2 GLU- 100 4.57 +/- 1.03 15.849% * 0.2216% (0.22 10.00 0.02 0.02) = 0.042% HA VAL 83 - HG2 GLU- 100 20.41 +/- 0.85 0.001% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 27.00 +/- 0.77 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 28.32 +/- 0.94 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 3.04 +/- 0.03 99.908% * 99.6840% (1.00 10.00 3.25 75.94) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 10.56 +/- 0.44 0.060% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 12.22 +/- 1.21 0.031% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 25.81 +/- 0.62 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 24.14 +/- 1.41 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 25.78 +/- 0.73 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 2.44 +/- 0.07 99.993% * 98.4783% (1.00 10.00 3.25 75.94) = 100.000% kept T HB3 PRO 68 - HG2 GLU- 100 16.87 +/- 1.10 0.001% * 0.5575% (0.57 10.00 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 16.17 +/- 2.14 0.002% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 GLU- 100 14.70 +/- 1.21 0.002% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 17.04 +/- 1.22 0.001% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 22.01 +/- 1.39 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 21.75 +/- 0.72 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 21.78 +/- 0.52 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 24.63 +/- 0.75 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 31.68 +/- 0.98 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 26.57 +/- 0.71 0.000% * 0.0274% (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 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 19.57 +/- 1.35 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 99.998% * 99.5312% (1.00 10.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 11.68 +/- 1.44 0.002% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 14.07 +/- 2.15 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 19.89 +/- 2.04 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 21.35 +/- 0.57 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 22.77 +/- 0.92 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 20.65 +/- 1.98 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 29.39 +/- 1.04 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1213 (3.52, 3.52, 45.70 ppm): 1 diagonal assignment: * HA2 GLY 101 - HA2 GLY 101 (1.00) kept Peak 1214 (4.60, 4.60, 54.68 ppm): 1 diagonal assignment: * HA LYS+ 102 - HA LYS+ 102 (1.00) kept Peak 1215 (1.81, 4.60, 54.68 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 159.8: * O T QB LYS+ 102 - HA LYS+ 102 2.35 +/- 0.08 97.767% * 99.0531% (1.00 10.00 6.31 159.81) = 99.999% kept HG12 ILE 103 - HA LYS+ 102 4.46 +/- 0.17 2.179% * 0.0338% (0.34 1.00 0.02 22.58) = 0.001% T HB VAL 41 - HA LYS+ 102 8.45 +/- 0.74 0.050% * 0.4821% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 13.42 +/- 0.64 0.003% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 18.51 +/- 0.58 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 21.56 +/- 0.43 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 22.11 +/- 0.32 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 24.84 +/- 0.75 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 21.67 +/- 0.85 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 25.92 +/- 1.57 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1216 (1.45, 4.60, 54.68 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 159.8: * O T HG2 LYS+ 102 - HA LYS+ 102 3.25 +/- 0.42 99.820% * 99.3298% (1.00 10.00 5.75 159.81) = 100.000% kept HG LEU 40 - HA LYS+ 102 10.21 +/- 0.70 0.138% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 15.45 +/- 0.77 0.011% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 17.55 +/- 1.97 0.006% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 17.78 +/- 2.37 0.006% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 19.96 +/- 0.56 0.002% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 20.28 +/- 0.99 0.002% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 17.66 +/- 0.60 0.005% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 20.44 +/- 0.40 0.002% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 19.66 +/- 1.27 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.28 +/- 0.25 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 21.82 +/- 0.92 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 21.86 +/- 0.86 0.001% * 0.0248% (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 1217 (1.38, 4.60, 54.68 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * O T HG3 LYS+ 102 - HA LYS+ 102 3.14 +/- 0.71 81.657% * 96.7067% (1.00 10.00 5.05 159.81) = 99.990% kept QB LEU 98 - HA LYS+ 102 4.35 +/- 0.14 16.923% * 0.0330% (0.34 1.00 0.02 1.40) = 0.007% T HG3 LYS+ 106 - HA LYS+ 102 9.23 +/- 0.39 0.214% * 0.9148% (0.95 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 102 6.97 +/- 0.45 1.161% * 0.0269% (0.28 1.00 0.02 1.40) = 0.000% T HG3 LYS+ 33 - HA LYS+ 102 17.27 +/- 0.92 0.005% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 102 13.23 +/- 0.37 0.023% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 25.06 +/- 0.76 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 17.64 +/- 0.87 0.004% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 16.75 +/- 0.43 0.005% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 17.93 +/- 1.43 0.004% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.49 +/- 0.33 0.002% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 26.06 +/- 0.35 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 26.06 +/- 1.81 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 21.49 +/- 0.55 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1218 (1.68, 4.60, 54.68 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * T QD LYS+ 102 - HA LYS+ 102 2.81 +/- 0.72 99.295% * 98.2489% (1.00 10.00 5.05 159.81) = 100.000% kept QD LYS+ 99 - HA LYS+ 102 8.00 +/- 0.32 0.414% * 0.0219% (0.22 1.00 0.02 1.30) = 0.000% QD LYS+ 106 - HA LYS+ 102 8.69 +/- 1.04 0.233% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LYS+ 102 11.89 +/- 0.91 0.039% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 23.99 +/- 0.51 0.001% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 23.28 +/- 0.95 0.001% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 15.98 +/- 0.61 0.006% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 17.70 +/- 0.76 0.004% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 16.58 +/- 0.81 0.005% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 20.77 +/- 0.87 0.001% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.04 +/- 0.28 0.001% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 21.56 +/- 1.06 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.04 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * T QE LYS+ 102 - HA LYS+ 102 3.13 +/- 0.25 99.799% * 98.4155% (1.00 10.00 5.05 159.81) = 99.999% kept T QE LYS+ 99 - HA LYS+ 102 9.12 +/- 0.36 0.181% * 0.6760% (0.69 10.00 0.02 1.30) = 0.001% T QE LYS+ 38 - HA LYS+ 102 13.24 +/- 0.80 0.020% * 0.9085% (0.92 10.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 159.8: * O T HA LYS+ 102 - QB LYS+ 102 2.35 +/- 0.08 99.943% * 99.1785% (1.00 10.00 6.31 159.81) = 100.000% kept T HA LYS+ 102 - HB VAL 41 8.45 +/- 0.74 0.051% * 0.4456% (0.45 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 14.16 +/- 0.78 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 19.21 +/- 0.81 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 14.64 +/- 0.96 0.002% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 21.01 +/- 0.62 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 19.99 +/- 0.46 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 21.30 +/- 0.72 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 24.73 +/- 0.98 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 22.37 +/- 1.11 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 28.12 +/- 0.72 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 25.65 +/- 0.51 0.000% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1222 (1.45, 1.81, 34.65 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 159.8: * O T HG2 LYS+ 102 - QB LYS+ 102 2.33 +/- 0.13 98.902% * 96.6607% (1.00 10.00 5.31 159.81) = 99.999% kept HG LEU 40 - HB VAL 41 5.74 +/- 1.03 0.833% * 0.0348% (0.36 1.00 0.02 20.34) = 0.000% HG LEU 73 - HB VAL 41 7.25 +/- 1.12 0.184% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HB VAL 41 10.32 +/- 0.97 0.017% * 0.4343% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 102 9.27 +/- 1.03 0.032% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 12.41 +/- 0.91 0.005% * 0.2983% (0.31 10.00 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 15.56 +/- 2.28 0.002% * 0.6640% (0.69 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 17.64 +/- 0.76 0.001% * 0.8385% (0.87 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 15.60 +/- 0.59 0.001% * 0.3767% (0.39 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 11.98 +/- 1.56 0.007% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 15.02 +/- 0.97 0.002% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 15.88 +/- 2.50 0.001% * 0.0664% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 14.05 +/- 1.46 0.003% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 18.28 +/- 0.94 0.000% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 15.13 +/- 0.56 0.001% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 13.45 +/- 1.13 0.003% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 15.07 +/- 0.45 0.001% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 17.31 +/- 1.19 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 18.66 +/- 0.52 0.000% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 17.78 +/- 0.55 0.001% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 19.35 +/- 1.14 0.000% * 0.0330% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 16.75 +/- 0.36 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 16.74 +/- 0.77 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 19.62 +/- 0.85 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 20.51 +/- 1.25 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 18.93 +/- 1.13 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.55 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 = 0.875, support = 4.63, residual support = 140.7: * O T HG3 LYS+ 102 - QB LYS+ 102 2.37 +/- 0.18 43.033% * 81.1240% (1.00 10.00 4.75 159.81) = 85.220% kept T QB LEU 98 - HB VAL 41 2.45 +/- 0.75 48.679% * 12.4339% (0.15 10.00 3.94 30.54) = 14.775% kept HG LEU 98 - HB VAL 41 3.39 +/- 0.75 7.555% * 0.0101% (0.12 1.00 0.02 30.54) = 0.002% T HB VAL 42 - HB VAL 41 6.09 +/- 0.21 0.175% * 0.3573% (0.44 10.00 0.02 20.51) = 0.002% T HG3 LYS+ 106 - QB LYS+ 102 8.67 +/- 0.68 0.020% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QB LYS+ 102 5.30 +/- 0.40 0.443% * 0.0277% (0.34 1.00 0.02 1.40) = 0.000% T HG3 LYS+ 33 - HB VAL 41 10.18 +/- 1.06 0.013% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB VAL 41 10.74 +/- 1.16 0.006% * 0.3645% (0.45 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 10.46 +/- 1.09 0.006% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% T HB VAL 42 - QB LYS+ 102 12.58 +/- 0.70 0.002% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 102 7.62 +/- 0.39 0.045% * 0.0226% (0.28 1.00 0.02 1.40) = 0.000% HB3 LEU 73 - HB VAL 41 9.63 +/- 1.03 0.018% * 0.0364% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 16.32 +/- 1.37 0.000% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 18.41 +/- 0.60 0.000% * 0.3573% (0.44 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 22.61 +/- 1.08 0.000% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 23.38 +/- 0.59 0.000% * 0.8041% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 17.09 +/- 0.96 0.000% * 0.0809% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 23.68 +/- 0.36 0.000% * 0.3613% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 14.18 +/- 0.73 0.001% * 0.0137% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 16.38 +/- 0.58 0.000% * 0.0304% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 15.10 +/- 1.35 0.001% * 0.0161% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 14.16 +/- 0.99 0.001% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 16.40 +/- 0.45 0.000% * 0.0150% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.20 +/- 0.54 0.000% * 0.0334% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 19.51 +/- 1.68 0.000% * 0.0221% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 16.48 +/- 1.62 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 23.83 +/- 1.85 0.000% * 0.0492% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 20.45 +/- 0.68 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.68, 1.81, 34.65 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.8: * O T QD LYS+ 102 - QB LYS+ 102 2.29 +/- 0.34 99.253% * 94.6216% (1.00 10.00 4.75 159.81) = 99.999% kept T QD LYS+ 38 - QB LYS+ 102 10.42 +/- 1.48 0.022% * 0.7577% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB VAL 41 10.03 +/- 1.10 0.030% * 0.4252% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - QB LYS+ 102 6.26 +/- 1.09 0.430% * 0.0211% (0.22 1.00 0.02 1.30) = 0.000% T QD LYS+ 38 - HB VAL 41 10.85 +/- 0.26 0.012% * 0.3404% (0.36 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QB LYS+ 102 8.27 +/- 0.99 0.091% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 8.83 +/- 1.30 0.052% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 8.26 +/- 0.53 0.068% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 10.26 +/- 1.58 0.029% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 17.38 +/- 0.95 0.001% * 0.2407% (0.25 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 18.91 +/- 1.12 0.000% * 0.3925% (0.41 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.51 +/- 0.57 0.000% * 0.8951% (0.95 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 18.99 +/- 0.41 0.000% * 0.4022% (0.43 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 13.69 +/- 0.50 0.003% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 21.56 +/- 0.80 0.000% * 0.6500% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 20.95 +/- 1.08 0.000% * 0.5357% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 13.30 +/- 0.81 0.004% * 0.0275% (0.29 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 17.73 +/- 0.84 0.001% * 0.0873% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 16.18 +/- 0.95 0.001% * 0.0389% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 17.63 +/- 0.74 0.001% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 15.21 +/- 0.91 0.002% * 0.0224% (0.24 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 23.24 +/- 0.51 0.000% * 0.2920% (0.31 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.21 +/- 1.19 0.000% * 0.0536% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 19.10 +/- 0.88 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.04 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.8: * T QE LYS+ 102 - QB LYS+ 102 2.65 +/- 0.43 99.265% * 97.2926% (1.00 10.00 4.75 159.81) = 99.996% kept T QE LYS+ 99 - QB LYS+ 102 7.57 +/- 1.07 0.400% * 0.6683% (0.69 10.00 0.02 1.30) = 0.003% T QE LYS+ 99 - HB VAL 41 7.50 +/- 0.50 0.253% * 0.3003% (0.31 10.00 0.02 0.02) = 0.001% T QE LYS+ 38 - QB LYS+ 102 11.67 +/- 1.41 0.024% * 0.8981% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HB VAL 41 10.36 +/- 0.60 0.042% * 0.4372% (0.45 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 11.94 +/- 0.44 0.017% * 0.4036% (0.41 10.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1226 (4.60, 1.45, 25.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 159.8: * O T HA LYS+ 102 - HG2 LYS+ 102 3.25 +/- 0.42 99.997% * 99.7392% (1.00 10.00 5.75 159.81) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 23.93 +/- 0.87 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 22.70 +/- 1.60 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 24.43 +/- 1.18 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 28.67 +/- 1.32 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 32.42 +/- 1.13 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 159.8: * O T QB LYS+ 102 - HG2 LYS+ 102 2.33 +/- 0.13 99.738% * 98.4503% (1.00 10.00 5.31 159.81) = 100.000% kept HG12 ILE 103 - HG2 LYS+ 102 7.12 +/- 0.87 0.242% * 0.0336% (0.34 1.00 0.02 22.58) = 0.000% T HB VAL 41 - HG2 LYS+ 102 10.32 +/- 0.97 0.017% * 0.4792% (0.49 10.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 19.12 +/- 1.53 0.000% * 0.6763% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 14.83 +/- 1.21 0.002% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 22.46 +/- 1.33 0.000% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.12 +/- 1.35 0.000% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 21.96 +/- 1.92 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 26.21 +/- 1.42 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 27.85 +/- 1.80 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.45, 1.45, 25.01 ppm): 1 diagonal assignment: * HG2 LYS+ 102 - HG2 LYS+ 102 (1.00) kept Peak 1229 (1.38, 1.45, 25.01 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.8: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.942% * 96.7067% (1.00 10.00 4.42 159.81) = 100.000% kept T HG3 LYS+ 106 - HG2 LYS+ 102 10.95 +/- 1.61 0.003% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 102 6.42 +/- 0.56 0.048% * 0.0330% (0.34 1.00 0.02 1.40) = 0.000% HG LEU 98 - HG2 LYS+ 102 9.20 +/- 0.87 0.006% * 0.0269% (0.28 1.00 0.02 1.40) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 18.29 +/- 1.53 0.000% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.81 +/- 1.20 0.000% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 26.13 +/- 1.63 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 19.60 +/- 1.32 0.000% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 17.59 +/- 1.92 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 18.86 +/- 0.73 0.000% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 22.54 +/- 1.32 0.000% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 27.40 +/- 1.66 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 26.90 +/- 2.08 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 23.57 +/- 1.22 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1230 (1.68, 1.45, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.8: * O T QD LYS+ 102 - HG2 LYS+ 102 2.21 +/- 0.08 99.873% * 98.2489% (1.00 10.00 4.42 159.81) = 100.000% kept QD LYS+ 99 - HG2 LYS+ 102 7.62 +/- 1.29 0.100% * 0.0219% (0.22 1.00 0.02 1.30) = 0.000% QD LYS+ 38 - HG2 LYS+ 102 11.32 +/- 1.82 0.010% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 10.40 +/- 1.69 0.016% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 16.47 +/- 1.91 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 24.21 +/- 1.69 0.000% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 25.39 +/- 1.89 0.000% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 20.85 +/- 1.99 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 20.21 +/- 1.12 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 18.65 +/- 1.32 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.13 +/- 1.27 0.000% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 23.68 +/- 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 = 159.8: * O T QE LYS+ 102 - HG2 LYS+ 102 3.16 +/- 0.28 99.672% * 98.4155% (1.00 10.00 4.42 159.81) = 99.998% kept T QE LYS+ 99 - HG2 LYS+ 102 9.05 +/- 1.26 0.291% * 0.6760% (0.69 10.00 0.02 1.30) = 0.002% T QE LYS+ 38 - HG2 LYS+ 102 12.69 +/- 1.73 0.037% * 0.9085% (0.92 10.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1232 (4.60, 1.38, 25.01 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * O T HA LYS+ 102 - HG3 LYS+ 102 3.14 +/- 0.71 99.513% * 97.9004% (1.00 10.00 5.05 159.81) = 99.999% kept T HA LYS+ 102 - HG3 LYS+ 106 9.23 +/- 0.39 0.305% * 0.1784% (0.18 10.00 0.02 0.02) = 0.001% T HA LYS+ 102 - HG3 LYS+ 33 17.27 +/- 0.92 0.007% * 0.4863% (0.50 10.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 12.93 +/- 1.53 0.038% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 25.06 +/- 0.76 0.001% * 0.7967% (0.81 10.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 13.95 +/- 1.29 0.034% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 17.54 +/- 1.22 0.008% * 0.0665% (0.68 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.02 +/- 0.21 0.056% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 14.48 +/- 1.11 0.017% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 20.93 +/- 2.63 0.003% * 0.0357% (0.36 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 22.51 +/- 1.20 0.002% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 23.58 +/- 1.95 0.001% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 22.28 +/- 1.16 0.002% * 0.0388% (0.40 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 24.23 +/- 1.04 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 20.41 +/- 0.88 0.003% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 19.07 +/- 0.67 0.004% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 28.63 +/- 1.07 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 24.75 +/- 1.04 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.41 +/- 0.96 0.004% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 23.21 +/- 0.74 0.001% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 32.38 +/- 0.82 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 27.68 +/- 1.88 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 28.24 +/- 0.57 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 30.02 +/- 1.10 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.09 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.959, support = 4.96, residual support = 160.5: * O T QB LYS+ 102 - HG3 LYS+ 102 2.37 +/- 0.18 47.408% * 78.7641% (1.00 10.00 4.75 159.81) = 79.889% kept O QB LYS+ 65 - HG3 LYS+ 65 2.33 +/- 0.17 51.514% * 18.2461% (0.80 1.00 5.81 163.36) = 20.110% kept HB3 GLN 17 - HG3 LYS+ 65 6.37 +/- 1.65 0.416% * 0.0312% (0.40 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 65 6.60 +/- 0.64 0.184% * 0.0440% (0.56 1.00 0.02 27.88) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.67 +/- 0.68 0.022% * 0.1435% (0.18 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 33 7.04 +/- 0.73 0.082% * 0.0378% (0.48 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 10.74 +/- 1.16 0.007% * 0.3834% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 7.03 +/- 0.68 0.094% * 0.0269% (0.34 1.00 0.02 22.58) = 0.000% T HB VAL 41 - HG3 LYS+ 33 10.18 +/- 1.06 0.011% * 0.1904% (0.24 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 5.89 +/- 0.63 0.242% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 10.46 +/- 1.09 0.007% * 0.0699% (0.09 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 16.32 +/- 1.37 0.001% * 0.3913% (0.50 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 18.41 +/- 0.60 0.000% * 0.3120% (0.40 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 14.48 +/- 0.63 0.001% * 0.0619% (0.79 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 15.39 +/- 1.28 0.001% * 0.0760% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 22.61 +/- 1.08 0.000% * 0.6410% (0.81 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 12.81 +/- 1.06 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 17.69 +/- 1.69 0.000% * 0.0592% (0.75 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 14.77 +/- 1.19 0.001% * 0.0190% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 16.59 +/- 0.92 0.000% * 0.0384% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 14.08 +/- 0.76 0.001% * 0.0138% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 14.04 +/- 0.44 0.001% * 0.0132% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 16.29 +/- 1.66 0.001% * 0.0269% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 19.61 +/- 1.34 0.000% * 0.0541% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 14.95 +/- 0.74 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 16.97 +/- 0.74 0.000% * 0.0133% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 22.94 +/- 1.11 0.000% * 0.0772% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 17.65 +/- 0.36 0.000% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.12 +/- 0.89 0.000% * 0.0727% (0.92 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 22.71 +/- 0.74 0.000% * 0.0219% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 24.87 +/- 1.01 0.000% * 0.0361% (0.46 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 20.05 +/- 1.54 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 26.74 +/- 1.29 0.000% * 0.0383% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 22.44 +/- 1.71 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.79 +/- 0.62 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.42 +/- 1.41 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 21.92 +/- 0.83 0.000% * 0.0070% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 23.37 +/- 2.29 0.000% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 27.80 +/- 1.63 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.10 +/- 1.58 0.000% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1234 (1.45, 1.38, 25.01 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.8: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 97.389% * 96.9231% (1.00 10.00 4.42 159.81) = 99.999% kept QB ALA 61 - HG3 LYS+ 65 4.42 +/- 1.45 2.441% * 0.0415% (0.43 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HG3 LYS+ 65 5.87 +/- 1.02 0.129% * 0.0684% (0.71 1.00 0.02 27.88) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 10.95 +/- 1.61 0.003% * 0.1766% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 9.07 +/- 1.01 0.007% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 8.91 +/- 0.71 0.007% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 65 10.18 +/- 1.18 0.004% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.73 +/- 1.23 0.001% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 9.95 +/- 1.28 0.004% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 11.98 +/- 1.31 0.001% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 18.29 +/- 1.53 0.000% * 0.4815% (0.50 10.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 14.19 +/- 3.05 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 10.44 +/- 0.62 0.002% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 14.06 +/- 1.33 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 14.27 +/- 0.82 0.000% * 0.0773% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 13.40 +/- 1.95 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 12.14 +/- 1.43 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 12.10 +/- 1.04 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 15.51 +/- 1.00 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 13.62 +/- 0.96 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 17.71 +/- 1.23 0.000% * 0.0950% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 14.08 +/- 1.44 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 26.13 +/- 1.63 0.000% * 0.7888% (0.81 10.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 15.32 +/- 1.27 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.55 +/- 0.87 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 18.83 +/- 2.45 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 19.17 +/- 2.79 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 17.61 +/- 1.74 0.000% * 0.0418% (0.43 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.13 +/- 0.19 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 15.57 +/- 2.54 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 16.64 +/- 0.51 0.000% * 0.0253% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 15.77 +/- 2.57 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 16.59 +/- 1.87 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 12.80 +/- 0.47 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 21.07 +/- 1.09 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 15.98 +/- 0.65 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 21.81 +/- 1.38 0.000% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 18.13 +/- 1.42 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 13.65 +/- 0.64 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 15.69 +/- 0.44 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 22.00 +/- 0.83 0.000% * 0.0510% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 20.83 +/- 0.75 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 22.11 +/- 1.48 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 22.16 +/- 1.60 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 23.90 +/- 1.61 0.000% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 18.06 +/- 1.33 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 23.32 +/- 1.30 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 23.88 +/- 1.58 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 21.69 +/- 1.59 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 22.33 +/- 0.51 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 20.61 +/- 0.67 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 25.21 +/- 1.41 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 = 0.8, support = 4.1, residual support = 160.8: * O T QD LYS+ 102 - HG3 LYS+ 102 2.49 +/- 0.09 25.622% * 65.1393% (1.00 10.00 4.00 159.81) = 63.807% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.43 +/- 0.14 30.545% * 30.0118% (0.46 10.00 4.28 163.36) = 35.047% kept O QD LYS+ 106 - HG3 LYS+ 106 2.29 +/- 0.15 43.744% * 0.6849% (0.05 1.00 4.63 136.06) = 1.145% kept T QD LYS+ 102 - HG3 LYS+ 106 9.43 +/- 1.29 0.016% * 0.1187% (0.18 10.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 10.97 +/- 1.07 0.004% * 0.1330% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 102 8.28 +/- 1.28 0.031% * 0.0145% (0.22 1.00 0.02 1.30) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 10.30 +/- 1.37 0.007% * 0.0259% (0.40 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 11.98 +/- 1.81 0.004% * 0.0522% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 14.99 +/- 0.93 0.001% * 0.2179% (0.33 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 10.23 +/- 1.30 0.007% * 0.0162% (0.25 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 17.60 +/- 1.09 0.000% * 0.3236% (0.50 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 17.11 +/- 1.46 0.000% * 0.1832% (0.28 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 14.89 +/- 0.45 0.001% * 0.0815% (0.13 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 10.08 +/- 0.59 0.006% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 18.98 +/- 1.21 0.000% * 0.2678% (0.41 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 14.65 +/- 1.16 0.001% * 0.0489% (0.75 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 14.84 +/- 0.86 0.001% * 0.0488% (0.07 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 22.34 +/- 1.14 0.000% * 0.3641% (0.56 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 24.26 +/- 1.26 0.000% * 0.5301% (0.81 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 16.76 +/- 1.59 0.000% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 17.77 +/- 1.67 0.000% * 0.0501% (0.77 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 10.60 +/- 0.43 0.004% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 25.26 +/- 1.43 0.000% * 0.4474% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 24.72 +/- 1.47 0.000% * 0.3688% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 16.20 +/- 0.95 0.000% * 0.0279% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 13.42 +/- 1.50 0.001% * 0.0072% (0.11 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 19.56 +/- 0.88 0.000% * 0.0672% (0.10 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 13.68 +/- 0.99 0.001% * 0.0067% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 17.59 +/- 1.71 0.000% * 0.0209% (0.32 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 15.30 +/- 0.45 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 21.32 +/- 1.79 0.000% * 0.0601% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 20.16 +/- 1.24 0.000% * 0.0421% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 16.40 +/- 0.64 0.000% * 0.0110% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 16.10 +/- 0.82 0.000% * 0.0077% (0.12 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 21.81 +/- 0.84 0.000% * 0.0424% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 17.76 +/- 0.98 0.000% * 0.0118% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 21.53 +/- 1.69 0.000% * 0.0300% (0.46 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 17.78 +/- 0.42 0.000% * 0.0095% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.13 +/- 0.82 0.000% * 0.0616% (0.95 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 31.18 +/- 0.71 0.000% * 0.2223% (0.34 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 23.54 +/- 1.26 0.000% * 0.0369% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 19.98 +/- 0.72 0.000% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 23.44 +/- 0.95 0.000% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 23.61 +/- 2.20 0.000% * 0.0299% (0.46 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 19.13 +/- 1.20 0.000% * 0.0081% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 22.38 +/- 1.64 0.000% * 0.0170% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 24.85 +/- 1.03 0.000% * 0.0306% (0.47 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 26.32 +/- 0.77 0.000% * 0.0183% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.8: * O T QE LYS+ 102 - HG3 LYS+ 102 2.22 +/- 0.20 99.932% * 94.7812% (1.00 10.00 4.00 159.81) = 100.000% kept T QE LYS+ 99 - HG3 LYS+ 102 9.73 +/- 1.22 0.018% * 0.6511% (0.69 10.00 0.02 1.30) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 10.35 +/- 1.34 0.013% * 0.4346% (0.46 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 9.54 +/- 0.92 0.020% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 13.34 +/- 1.72 0.003% * 0.8749% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 11.94 +/- 1.54 0.006% * 0.3234% (0.34 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 11.03 +/- 0.54 0.008% * 0.1186% (0.13 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 15.98 +/- 1.00 0.001% * 0.5298% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 17.94 +/- 1.08 0.001% * 0.4708% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 22.41 +/- 1.25 0.000% * 0.7120% (0.75 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 19.17 +/- 0.67 0.000% * 0.1594% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 24.80 +/- 0.74 0.000% * 0.7713% (0.81 10.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1238 (4.60, 1.68, 29.29 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * T HA LYS+ 102 - QD LYS+ 102 2.81 +/- 0.72 95.373% * 99.0980% (1.00 10.00 5.05 159.81) = 99.999% kept HA1 GLY 109 - HD2 LYS+ 111 5.75 +/- 0.60 4.578% * 0.0126% (0.13 1.00 0.02 0.02) = 0.001% HA CYS 50 - HD2 LYS+ 111 14.13 +/- 1.56 0.019% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 23.28 +/- 0.95 0.001% * 0.2505% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 23.99 +/- 0.51 0.000% * 0.2591% (0.26 10.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 16.51 +/- 1.42 0.004% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 13.30 +/- 1.45 0.014% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 19.78 +/- 1.41 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 21.90 +/- 0.99 0.001% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 18.20 +/- 1.55 0.003% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 19.51 +/- 1.83 0.002% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 20.75 +/- 0.95 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 21.80 +/- 1.44 0.001% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 25.39 +/- 1.27 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 22.37 +/- 1.07 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 28.74 +/- 1.31 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 26.82 +/- 0.79 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 23.91 +/- 0.79 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.806, support = 4.89, residual support = 160.7: * O T QB LYS+ 102 - QD LYS+ 102 2.29 +/- 0.34 39.733% * 77.3438% (1.00 10.00 4.75 159.81) = 74.151% kept O T QB LYS+ 65 - QD LYS+ 65 2.10 +/- 0.09 55.904% * 19.1619% (0.25 10.00 5.29 163.36) = 25.848% kept HB3 GLN 17 - QD LYS+ 65 6.05 +/- 1.68 3.965% * 0.0095% (0.12 1.00 0.02 0.02) = 0.001% HG12 ILE 103 - QD LYS+ 102 6.02 +/- 1.07 0.245% * 0.0264% (0.34 1.00 0.02 22.58) = 0.000% T HB VAL 41 - QD LYS+ 102 10.03 +/- 1.10 0.006% * 0.3765% (0.49 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.22 +/- 0.36 0.086% * 0.0134% (0.17 1.00 0.02 27.88) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 10.02 +/- 0.84 0.005% * 0.1867% (0.24 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 8.97 +/- 1.48 0.050% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 65 11.56 +/- 0.68 0.002% * 0.0302% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 14.30 +/- 0.88 0.001% * 0.0746% (0.97 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 16.69 +/- 1.56 0.000% * 0.1805% (0.23 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.89 +/- 0.94 0.000% * 0.7581% (0.98 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.42 +/- 1.24 0.000% * 0.7140% (0.92 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.04 +/- 0.66 0.000% * 0.1982% (0.26 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 17.38 +/- 0.95 0.000% * 0.0952% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.81 +/- 1.01 0.001% * 0.0189% (0.24 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.95 +/- 1.08 0.000% * 0.1955% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 21.56 +/- 0.80 0.000% * 0.2022% (0.26 10.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 20.36 +/- 1.37 0.000% * 0.1193% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.93 +/- 1.13 0.000% * 0.0531% (0.69 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 18.05 +/- 0.88 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 23.24 +/- 0.51 0.000% * 0.0984% (0.13 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.88 +/- 0.97 0.000% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.39 +/- 1.10 0.000% * 0.0376% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 20.45 +/- 0.55 0.000% * 0.0069% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 24.58 +/- 0.49 0.000% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 18.67 +/- 1.31 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.26 +/- 0.86 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 24.65 +/- 1.61 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 25.43 +/- 0.98 0.000% * 0.0098% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1240 (1.45, 1.68, 29.29 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.8: * O T HG2 LYS+ 102 - QD LYS+ 102 2.21 +/- 0.08 90.772% * 98.4875% (1.00 10.00 4.42 159.81) = 99.999% kept QB ALA 61 - QD LYS+ 65 4.57 +/- 1.21 7.860% * 0.0131% (0.13 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - QD LYS+ 65 5.45 +/- 0.86 0.625% * 0.0216% (0.22 1.00 0.02 27.88) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.27 +/- 0.76 0.590% * 0.0079% (0.08 1.00 0.02 9.11) = 0.000% HB3 LEU 67 - QD LYS+ 65 8.67 +/- 0.83 0.033% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 102 11.08 +/- 0.99 0.007% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.84 +/- 0.63 0.024% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.64 +/- 1.18 0.046% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 9.66 +/- 0.79 0.015% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 16.21 +/- 1.06 0.001% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 11.50 +/- 1.69 0.009% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 13.70 +/- 1.26 0.002% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 13.28 +/- 0.97 0.002% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 17.36 +/- 2.13 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 17.71 +/- 2.43 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.67 +/- 0.98 0.001% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 12.36 +/- 0.64 0.003% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 19.19 +/- 1.01 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 12.68 +/- 0.54 0.003% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 19.51 +/- 1.24 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 16.35 +/- 1.16 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 24.21 +/- 1.69 0.000% * 0.2489% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 13.21 +/- 1.31 0.002% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.20 +/- 0.57 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 25.39 +/- 1.89 0.000% * 0.2575% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.36 +/- 0.94 0.001% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.91 +/- 0.90 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 18.48 +/- 1.01 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 17.68 +/- 0.95 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 19.75 +/- 1.57 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.87 +/- 1.27 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 21.82 +/- 0.95 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 21.85 +/- 0.48 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 23.50 +/- 0.72 0.000% * 0.0252% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 22.43 +/- 2.34 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 22.59 +/- 1.79 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 20.76 +/- 1.70 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 25.01 +/- 1.74 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 27.12 +/- 0.71 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 = 0.834, support = 4.06, residual support = 160.6: * O T HG3 LYS+ 102 - QD LYS+ 102 2.49 +/- 0.09 46.301% * 76.0877% (1.00 10.00 4.00 159.81) = 77.890% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.43 +/- 0.14 53.046% * 18.8507% (0.25 10.00 4.28 163.36) = 22.109% kept T HG3 LYS+ 106 - QD LYS+ 102 9.43 +/- 1.29 0.029% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 102 6.24 +/- 0.67 0.240% * 0.0260% (0.34 1.00 0.02 1.40) = 0.000% HB2 LYS+ 112 - HD2 LYS+ 111 5.95 +/- 0.80 0.307% * 0.0197% (0.26 1.00 0.02 24.83) = 0.000% HG LEU 98 - QD LYS+ 102 8.62 +/- 1.04 0.041% * 0.0212% (0.28 1.00 0.02 1.40) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 11.33 +/- 0.81 0.006% * 0.0818% (0.11 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 17.60 +/- 1.09 0.000% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 18.16 +/- 1.20 0.000% * 0.7592% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 14.89 +/- 0.45 0.001% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 102 14.07 +/- 0.90 0.002% * 0.0746% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 17.11 +/- 1.46 0.001% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 12.17 +/- 0.94 0.004% * 0.0189% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 12.82 +/- 2.06 0.007% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 24.26 +/- 1.26 0.000% * 0.7458% (0.98 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 19.56 +/- 0.88 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 13.95 +/- 1.30 0.002% * 0.0192% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 22.34 +/- 1.14 0.000% * 0.1950% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 16.47 +/- 1.10 0.001% * 0.0286% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.21 +/- 1.38 0.004% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 23.83 +/- 0.90 0.000% * 0.1985% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 16.56 +/- 1.50 0.001% * 0.0151% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 24.72 +/- 1.47 0.000% * 0.1923% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 16.86 +/- 1.08 0.001% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 25.26 +/- 1.43 0.000% * 0.1989% (0.26 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 13.08 +/- 1.42 0.003% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.49 +/- 1.27 0.001% * 0.0079% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.10 +/- 1.19 0.000% * 0.0313% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 24.43 +/- 1.31 0.000% * 0.0754% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 20.32 +/- 0.44 0.000% * 0.0195% (0.26 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 17.29 +/- 0.95 0.000% * 0.0066% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 17.96 +/- 0.67 0.000% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 25.01 +/- 1.66 0.000% * 0.0461% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 31.18 +/- 0.71 0.000% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.25 +/- 1.18 0.000% * 0.0053% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 21.51 +/- 1.08 0.000% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.98 +/- 0.85 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 20.34 +/- 0.31 0.000% * 0.0068% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.80 +/- 0.58 0.000% * 0.0055% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.13 +/- 0.79 0.000% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 21.55 +/- 0.66 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 31.07 +/- 2.01 0.000% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.8: * O T QE LYS+ 102 - QD LYS+ 102 2.12 +/- 0.01 99.979% * 97.1326% (1.00 10.00 4.00 159.81) = 100.000% kept T QE LYS+ 99 - QD LYS+ 102 9.31 +/- 0.93 0.017% * 0.6672% (0.69 10.00 0.02 1.30) = 0.000% T QE LYS+ 38 - QD LYS+ 102 12.63 +/- 1.36 0.003% * 0.8966% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 65 14.89 +/- 1.00 0.001% * 0.1686% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 20.48 +/- 1.44 0.000% * 0.2266% (0.23 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 22.34 +/- 1.16 0.000% * 0.2539% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 21.61 +/- 0.61 0.000% * 0.1744% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 22.96 +/- 0.91 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 31.05 +/- 0.70 0.000% * 0.2344% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1244 (4.60, 3.02, 42.50 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.8: * T HA LYS+ 102 - QE LYS+ 102 3.13 +/- 0.25 99.785% * 98.6090% (1.00 10.00 5.05 159.81) = 99.999% kept T HA LYS+ 102 - QE LYS+ 99 9.12 +/- 0.36 0.180% * 0.6725% (0.68 10.00 0.02 1.30) = 0.001% T HA LYS+ 102 - QE LYS+ 38 13.24 +/- 0.80 0.020% * 0.2257% (0.23 10.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 18.65 +/- 0.51 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 19.69 +/- 1.13 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 22.01 +/- 0.73 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 20.31 +/- 0.50 0.001% * 0.0327% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 18.12 +/- 0.75 0.003% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 20.98 +/- 0.29 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 25.32 +/- 1.17 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 24.30 +/- 0.94 0.001% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 22.56 +/- 0.51 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 28.64 +/- 1.03 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 27.71 +/- 0.39 0.000% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 22.04 +/- 0.35 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 28.95 +/- 0.51 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 31.47 +/- 1.19 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 34.29 +/- 0.33 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.05 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.8: * T QB LYS+ 102 - QE LYS+ 102 2.65 +/- 0.43 97.975% * 97.3354% (1.00 10.00 4.75 159.81) = 99.996% kept T QB LYS+ 102 - QE LYS+ 99 7.57 +/- 1.07 0.392% * 0.6638% (0.68 10.00 0.02 1.30) = 0.003% T HB VAL 41 - QE LYS+ 99 7.50 +/- 0.50 0.248% * 0.3231% (0.33 10.00 0.02 0.02) = 0.001% HG12 ILE 103 - QE LYS+ 102 6.02 +/- 0.53 1.035% * 0.0332% (0.34 1.00 0.02 22.58) = 0.000% T HB VAL 41 - QE LYS+ 102 10.36 +/- 0.60 0.041% * 0.4738% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 99 8.37 +/- 0.54 0.126% * 0.0641% (0.66 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 38 11.67 +/- 1.41 0.024% * 0.2228% (0.23 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 10.19 +/- 0.53 0.041% * 0.0456% (0.47 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 11.94 +/- 0.44 0.017% * 0.1085% (0.11 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 9.87 +/- 0.37 0.048% * 0.0226% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.40 +/- 0.58 0.008% * 0.0651% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 14.74 +/- 0.61 0.005% * 0.0939% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 12.15 +/- 0.32 0.015% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 12.85 +/- 1.12 0.012% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 18.45 +/- 0.79 0.001% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 16.65 +/- 0.96 0.002% * 0.0323% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 21.36 +/- 0.54 0.000% * 0.0954% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 19.86 +/- 0.50 0.001% * 0.0613% (0.63 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.43 +/- 0.92 0.000% * 0.0899% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 17.36 +/- 1.10 0.002% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 15.54 +/- 0.62 0.003% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 19.56 +/- 0.99 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 24.82 +/- 0.64 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 20.98 +/- 1.25 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 21.08 +/- 1.42 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 24.64 +/- 1.61 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 23.21 +/- 1.15 0.000% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 27.86 +/- 0.61 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 22.12 +/- 1.46 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 31.54 +/- 1.15 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.03 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.985, support = 4.34, residual support = 155.1: * O T HG2 LYS+ 102 - QE LYS+ 102 3.16 +/- 0.28 61.940% * 92.6981% (1.00 10.00 4.42 159.81) = 96.720% kept HG LEU 40 - QE LYS+ 99 3.64 +/- 0.81 36.619% * 5.3131% (0.55 1.00 2.10 14.60) = 3.277% kept T HG2 LYS+ 102 - QE LYS+ 99 9.05 +/- 1.26 0.191% * 0.6322% (0.68 10.00 0.02 1.30) = 0.002% HG LEU 67 - QE LYS+ 99 8.27 +/- 2.24 0.634% * 0.0434% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 99 8.60 +/- 2.30 0.387% * 0.0434% (0.47 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QE LYS+ 38 12.69 +/- 1.73 0.024% * 0.2122% (0.23 10.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.68 +/- 0.67 0.028% * 0.0742% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 99 11.78 +/- 0.67 0.027% * 0.0620% (0.67 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 11.58 +/- 0.73 0.030% * 0.0548% (0.59 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 11.65 +/- 0.81 0.030% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 11.94 +/- 0.74 0.022% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 16.50 +/- 0.64 0.003% * 0.0909% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 14.39 +/- 0.61 0.008% * 0.0333% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 15.78 +/- 0.99 0.005% * 0.0506% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 17.99 +/- 1.92 0.002% * 0.0637% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 18.29 +/- 2.20 0.002% * 0.0637% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 15.57 +/- 0.38 0.005% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 19.73 +/- 0.73 0.001% * 0.0804% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 15.53 +/- 1.68 0.006% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 19.78 +/- 1.15 0.001% * 0.0742% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 15.51 +/- 1.54 0.006% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 16.78 +/- 1.07 0.003% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 15.68 +/- 0.76 0.005% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 17.18 +/- 0.40 0.003% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 16.81 +/- 0.96 0.003% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.50 +/- 0.78 0.002% * 0.0286% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 20.22 +/- 0.51 0.001% * 0.0488% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 19.65 +/- 1.27 0.001% * 0.0316% (0.34 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 18.77 +/- 1.11 0.002% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 19.63 +/- 1.23 0.001% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 21.16 +/- 1.09 0.001% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 22.16 +/- 0.85 0.001% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 20.37 +/- 0.75 0.001% * 0.0112% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 18.26 +/- 0.96 0.002% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 19.85 +/- 1.08 0.001% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 25.16 +/- 1.31 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 22.45 +/- 0.99 0.001% * 0.0072% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 24.25 +/- 0.42 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 26.27 +/- 1.03 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.08 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.8: * O T HG3 LYS+ 102 - QE LYS+ 102 2.22 +/- 0.20 99.401% * 93.0940% (1.00 10.00 4.00 159.81) = 99.999% kept T HG3 LYS+ 106 - QE LYS+ 102 9.54 +/- 0.92 0.020% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 9.73 +/- 1.22 0.017% * 0.6349% (0.68 10.00 0.02 1.30) = 0.000% QB LEU 98 - QE LYS+ 102 6.53 +/- 0.34 0.193% * 0.0318% (0.34 1.00 0.02 1.40) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 11.03 +/- 0.54 0.008% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 11.94 +/- 1.54 0.006% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 6.65 +/- 0.31 0.156% * 0.0217% (0.23 1.00 0.02 15.92) = 0.000% HB VAL 42 - QE LYS+ 99 8.29 +/- 0.57 0.042% * 0.0622% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 10.35 +/- 1.34 0.013% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 102 8.85 +/- 0.67 0.030% * 0.0259% (0.28 1.00 0.02 1.40) = 0.000% HG LEU 98 - QE LYS+ 99 8.34 +/- 0.57 0.042% * 0.0177% (0.19 1.00 0.02 15.92) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 13.34 +/- 1.72 0.003% * 0.2131% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 99 9.45 +/- 1.58 0.047% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 15.98 +/- 1.00 0.001% * 0.6223% (0.67 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 17.94 +/- 1.08 0.001% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 14.50 +/- 0.40 0.001% * 0.0913% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 14.15 +/- 0.63 0.002% * 0.0633% (0.68 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 10.91 +/- 0.44 0.009% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 19.17 +/- 0.67 0.000% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 24.80 +/- 0.74 0.000% * 0.9125% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 18.39 +/- 0.73 0.000% * 0.0929% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 16.20 +/- 1.02 0.001% * 0.0349% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 14.90 +/- 0.54 0.001% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 22.41 +/- 1.25 0.000% * 0.2089% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 18.44 +/- 1.47 0.000% * 0.0385% (0.41 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 14.07 +/- 0.48 0.002% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 17.16 +/- 1.56 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 18.20 +/- 0.48 0.000% * 0.0261% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 17.67 +/- 0.30 0.000% * 0.0213% (0.23 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 21.52 +/- 0.66 0.000% * 0.0629% (0.68 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 18.29 +/- 0.54 0.000% * 0.0238% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 20.15 +/- 0.82 0.000% * 0.0383% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 18.12 +/- 2.47 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 24.62 +/- 0.94 0.000% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 16.02 +/- 1.74 0.001% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 17.65 +/- 0.85 0.000% * 0.0098% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 25.44 +/- 1.77 0.000% * 0.0565% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 21.68 +/- 0.46 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 21.86 +/- 0.57 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 25.98 +/- 0.63 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 22.45 +/- 0.53 0.000% * 0.0033% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 31.02 +/- 0.76 0.000% * 0.0211% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 0.858, support = 4.06, residual support = 163.8: * O T QD LYS+ 102 - QE LYS+ 102 2.12 +/- 0.01 31.594% * 80.9241% (1.00 10.00 4.00 159.81) = 83.146% kept O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.03 34.538% * 12.2869% (0.15 10.00 4.47 176.78) = 13.800% kept O QD LYS+ 38 - QE LYS+ 38 2.10 +/- 0.03 33.813% * 2.7766% (0.18 1.00 3.74 212.94) = 3.053% kept T QD LYS+ 102 - QE LYS+ 99 9.31 +/- 0.93 0.005% * 0.5519% (0.68 10.00 0.02 1.30) = 0.000% T QD LYS+ 106 - QE LYS+ 102 8.67 +/- 1.36 0.010% * 0.2018% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.70 +/- 0.92 0.008% * 0.1802% (0.22 10.00 0.02 1.30) = 0.000% QD LYS+ 38 - QE LYS+ 99 7.71 +/- 0.47 0.015% * 0.0442% (0.55 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 9.06 +/- 0.97 0.007% * 0.0412% (0.05 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.32 +/- 0.64 0.001% * 0.1376% (0.17 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 12.63 +/- 1.36 0.001% * 0.1852% (0.23 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 14.89 +/- 1.00 0.000% * 0.3125% (0.39 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 11.94 +/- 1.44 0.001% * 0.0648% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 10.53 +/- 0.79 0.002% * 0.0290% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 12.05 +/- 1.12 0.001% * 0.0509% (0.63 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 22.34 +/- 1.16 0.000% * 0.5559% (0.69 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 21.61 +/- 0.61 0.000% * 0.3791% (0.47 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.75 +/- 0.84 0.000% * 0.0227% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 15.61 +/- 1.14 0.000% * 0.0426% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 22.96 +/- 0.91 0.000% * 0.4582% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 17.69 +/- 1.18 0.000% * 0.0524% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 20.48 +/- 1.44 0.000% * 0.1049% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 18.12 +/- 0.92 0.000% * 0.0462% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 20.01 +/- 1.34 0.000% * 0.0747% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.42 +/- 0.61 0.000% * 0.0333% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 19.09 +/- 0.57 0.000% * 0.0357% (0.44 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 20.62 +/- 1.60 0.000% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 20.68 +/- 0.47 0.000% * 0.0522% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.35 +/- 0.89 0.000% * 0.0766% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 21.08 +/- 0.67 0.000% * 0.0312% (0.39 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.69 +/- 0.59 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 21.40 +/- 1.46 0.000% * 0.0171% (0.21 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 31.05 +/- 0.70 0.000% * 0.1272% (0.16 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 20.61 +/- 1.00 0.000% * 0.0097% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 22.26 +/- 0.70 0.000% * 0.0120% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 28.34 +/- 0.59 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 28.71 +/- 0.70 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 = 0.767, support = 5.75, residual support = 135.8: * O T HB ILE 103 - HA ILE 103 2.95 +/- 0.02 32.029% * 82.5223% (1.00 10.00 5.66 135.79) = 70.974% kept O T HG12 ILE 103 - HA ILE 103 2.61 +/- 0.15 66.186% * 16.3310% (0.20 10.00 5.98 135.79) = 29.025% kept QB LYS+ 106 - HA ILE 103 6.60 +/- 0.25 0.266% * 0.0661% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 103 7.09 +/- 0.15 0.168% * 0.0818% (0.99 1.00 0.02 3.61) = 0.000% HB3 LYS+ 38 - HA THR 39 5.09 +/- 0.08 1.232% * 0.0068% (0.08 1.00 0.02 23.35) = 0.000% QB LYS+ 33 - HA THR 39 8.02 +/- 0.33 0.082% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 15.17 +/- 0.37 0.002% * 0.2726% (0.33 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 10.58 +/- 0.90 0.018% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 15.10 +/- 0.45 0.002% * 0.0781% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 13.02 +/- 0.43 0.004% * 0.0206% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 13.99 +/- 0.43 0.003% * 0.0270% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 18.29 +/- 1.71 0.001% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.93 +/- 0.36 0.001% * 0.0218% (0.26 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 20.04 +/- 0.43 0.000% * 0.0689% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 20.48 +/- 0.56 0.000% * 0.0740% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 18.16 +/- 0.79 0.001% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 18.51 +/- 0.31 0.001% * 0.0310% (0.38 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 13.86 +/- 0.39 0.003% * 0.0054% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 17.67 +/- 1.69 0.001% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 24.98 +/- 0.88 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 21.99 +/- 1.55 0.000% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 24.62 +/- 0.54 0.000% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 23.30 +/- 0.58 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 27.98 +/- 1.29 0.000% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 28.64 +/- 0.61 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 28.04 +/- 1.20 0.000% * 0.0112% (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 1252 (0.98, 4.28, 62.30 ppm): 16 chemical-shift based assignments, quality = 0.964, support = 5.3, residual support = 135.8: * O T QG2 ILE 103 - HA ILE 103 2.72 +/- 0.07 82.873% * 68.5552% (1.00 10.00 5.33 135.79) = 93.404% kept T QD1 ILE 103 - HA ILE 103 3.71 +/- 0.03 13.047% * 30.7355% (0.45 10.00 4.93 135.79) = 6.593% kept QD2 LEU 40 - HA ILE 103 5.13 +/- 0.20 1.904% * 0.0662% (0.97 1.00 0.02 0.02) = 0.002% QD2 LEU 40 - HA THR 39 5.61 +/- 0.25 1.133% * 0.0219% (0.32 1.00 0.02 23.40) = 0.000% QD2 LEU 71 - HA THR 39 5.92 +/- 0.50 0.874% * 0.0128% (0.19 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.50 +/- 0.71 0.105% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 11.09 +/- 2.04 0.028% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.70 +/- 0.28 0.008% * 0.2265% (0.33 10.00 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 13.25 +/- 0.33 0.006% * 0.1015% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.51 +/- 0.39 0.009% * 0.0388% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 15.08 +/- 0.89 0.003% * 0.0282% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 14.70 +/- 0.37 0.003% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.71 +/- 0.51 0.001% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 15.29 +/- 0.97 0.003% * 0.0063% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.32 +/- 0.76 0.001% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.29 +/- 0.84 0.001% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1253 (0.96, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.497, support = 5.18, residual support = 135.8: O T QG2 ILE 103 - HA ILE 103 2.72 +/- 0.07 82.876% * 21.1374% (0.25 10.00 5.33 135.79) = 63.176% kept * T QD1 ILE 103 - HA ILE 103 3.71 +/- 0.03 13.048% * 78.2519% (0.92 10.00 4.93 135.79) = 36.822% kept QD2 LEU 40 - HA ILE 103 5.13 +/- 0.20 1.904% * 0.0131% (0.15 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HA THR 39 5.92 +/- 0.50 0.874% * 0.0234% (0.28 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA THR 39 5.61 +/- 0.25 1.133% * 0.0043% (0.05 1.00 0.02 23.40) = 0.000% T QD1 ILE 103 - HA THR 39 13.25 +/- 0.33 0.006% * 0.2585% (0.30 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.51 +/- 0.39 0.009% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.70 +/- 0.28 0.008% * 0.0698% (0.08 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.50 +/- 0.71 0.105% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 11.09 +/- 2.04 0.028% * 0.0148% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 14.70 +/- 0.37 0.003% * 0.0846% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 15.29 +/- 0.97 0.003% * 0.0279% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.71 +/- 0.51 0.001% * 0.0289% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.32 +/- 0.76 0.001% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1254 (4.28, 1.86, 38.31 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 135.8: * O T HA ILE 103 - HB ILE 103 2.95 +/- 0.02 99.965% * 98.6567% (1.00 10.00 5.66 135.79) = 100.000% kept T HA THR 39 - HB ILE 103 15.17 +/- 0.37 0.006% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB ILE 103 13.15 +/- 0.67 0.013% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 16.59 +/- 0.38 0.003% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 13.84 +/- 0.40 0.010% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 19.40 +/- 0.86 0.001% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 23.80 +/- 0.57 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 20.78 +/- 0.69 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.45 +/- 0.86 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 33.90 +/- 2.43 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 27.20 +/- 1.37 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 31.81 +/- 1.89 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.883, support = 4.19, residual support = 135.8: * O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 62.517% * 68.8462% (1.00 10.00 4.04 135.79) = 78.829% kept O T QD1 ILE 103 - HB ILE 103 2.31 +/- 0.07 37.450% * 30.8659% (0.45 10.00 4.72 135.79) = 21.171% kept QD2 LEU 40 - HB ILE 103 7.57 +/- 0.20 0.031% * 0.0664% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 13.23 +/- 2.08 0.002% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.72 +/- 0.41 0.001% * 0.0390% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 15.94 +/- 0.90 0.000% * 0.0283% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 16.17 +/- 0.43 0.000% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.16 +/- 0.56 0.000% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 0.714, support = 4.51, residual support = 135.8: * O T QD1 ILE 103 - HB ILE 103 2.31 +/- 0.07 37.450% * 78.5650% (0.92 10.00 4.72 135.79) = 68.922% kept O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 62.517% * 21.2220% (0.25 10.00 4.04 135.79) = 31.078% kept QD2 LEU 40 - HB ILE 103 7.57 +/- 0.20 0.031% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.72 +/- 0.41 0.001% * 0.0711% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 16.17 +/- 0.43 0.000% * 0.0849% (1.00 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 13.23 +/- 2.08 0.002% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.16 +/- 0.56 0.000% * 0.0290% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1258 (4.28, 0.98, 18.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.33, residual support = 135.8: * O T HA ILE 103 - QG2 ILE 103 2.72 +/- 0.07 99.918% * 98.6567% (1.00 10.00 5.33 135.79) = 100.000% kept T HA THR 39 - QG2 ILE 103 12.70 +/- 0.28 0.010% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 ILE 103 9.91 +/- 0.48 0.047% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 14.06 +/- 0.32 0.005% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 12.27 +/- 0.35 0.012% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 15.63 +/- 0.59 0.003% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 15.79 +/- 0.58 0.003% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 19.69 +/- 0.42 0.001% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 20.59 +/- 0.61 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 27.97 +/- 1.94 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 22.15 +/- 1.12 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 26.20 +/- 1.43 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.86, 0.98, 18.17 ppm): 13 chemical-shift based assignments, quality = 0.988, support = 4.06, residual support = 135.8: * O T HB ILE 103 - QG2 ILE 103 2.12 +/- 0.01 87.992% * 82.9317% (1.00 10.00 4.04 135.79) = 98.449% kept O T HG12 ILE 103 - QG2 ILE 103 3.23 +/- 0.01 6.983% * 16.4121% (0.20 10.00 5.37 135.79) = 1.546% kept QB LYS+ 106 - QG2 ILE 103 3.58 +/- 0.32 4.561% * 0.0664% (0.80 1.00 0.02 0.02) = 0.004% HB3 ASP- 105 - QG2 ILE 103 5.15 +/- 0.31 0.459% * 0.0822% (0.99 1.00 0.02 3.61) = 0.001% QB LYS+ 33 - QG2 ILE 103 14.69 +/- 0.37 0.001% * 0.0785% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 16.62 +/- 1.56 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 103 15.79 +/- 0.49 0.001% * 0.0744% (0.90 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.28 +/- 0.45 0.001% * 0.0311% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 13.47 +/- 0.35 0.001% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 16.60 +/- 0.38 0.000% * 0.0693% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 15.03 +/- 0.61 0.001% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 16.80 +/- 1.27 0.000% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 20.00 +/- 0.88 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1260 (0.98, 0.98, 18.17 ppm): 1 diagonal assignment: * QG2 ILE 103 - QG2 ILE 103 (1.00) kept Peak 1261 (0.96, 0.98, 18.17 ppm): 1 diagonal assignment: QG2 ILE 103 - QG2 ILE 103 (0.25) kept Reference assignment not found: QD1 ILE 103 - QG2 ILE 103 Peak 1262 (4.28, 0.96, 13.94 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.93, residual support = 135.8: * T HA ILE 103 - QD1 ILE 103 3.71 +/- 0.03 98.854% * 98.6567% (0.92 10.00 4.93 135.79) = 99.999% kept HA ASP- 44 - QD1 ILE 103 9.01 +/- 0.73 0.553% * 0.0933% (0.87 1.00 0.02 0.02) = 0.001% T HA THR 39 - QD1 ILE 103 13.25 +/- 0.33 0.048% * 0.7164% (0.67 10.00 0.02 0.02) = 0.000% HA SER 85 - QD1 ILE 103 11.56 +/- 0.29 0.110% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 ILE 103 9.51 +/- 0.35 0.360% * 0.0274% (0.26 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 13.72 +/- 0.72 0.041% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 17.49 +/- 0.48 0.009% * 0.0790% (0.74 1.00 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 15.77 +/- 0.79 0.018% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 20.02 +/- 0.77 0.004% * 0.0598% (0.56 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 27.59 +/- 2.13 0.001% * 0.0911% (0.85 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 21.94 +/- 1.28 0.002% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 25.88 +/- 1.54 0.001% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.746, support = 4.7, residual support = 135.8: * O T HB ILE 103 - QD1 ILE 103 2.31 +/- 0.07 37.739% * 82.9317% (0.92 10.00 4.72 135.79) = 76.057% kept O T HG12 ILE 103 - QD1 ILE 103 2.13 +/- 0.01 60.023% * 16.4121% (0.18 10.00 4.62 135.79) = 23.939% kept QB LYS+ 106 - QD1 ILE 103 3.98 +/- 0.46 2.193% * 0.0664% (0.74 1.00 0.02 0.02) = 0.004% HB3 ASP- 105 - QD1 ILE 103 7.35 +/- 0.49 0.041% * 0.0822% (0.91 1.00 0.02 3.61) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.99 +/- 0.47 0.001% * 0.0785% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 103 13.93 +/- 0.51 0.001% * 0.0744% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 14.36 +/- 0.39 0.001% * 0.0693% (0.77 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 14.36 +/- 0.65 0.001% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 17.84 +/- 1.47 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 13.92 +/- 0.45 0.001% * 0.0207% (0.23 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 16.61 +/- 1.38 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 19.62 +/- 1.01 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 17.06 +/- 0.69 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 = 218.3: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.00 99.920% * 99.7433% (0.87 10.00 5.98 218.28) = 100.000% kept QG2 VAL 108 - HA LEU 104 10.52 +/- 0.19 0.056% * 0.1110% (0.96 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 13.88 +/- 0.24 0.011% * 0.0651% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 13.64 +/- 0.55 0.012% * 0.0201% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 21.34 +/- 0.75 0.001% * 0.0605% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1268 (0.86, 4.32, 55.17 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 218.3: * O T HB3 LEU 104 - HA LEU 104 2.44 +/- 0.06 99.955% * 99.4463% (0.76 10.00 5.31 218.28) = 100.000% kept QG1 VAL 70 - HA LEU 104 9.61 +/- 0.64 0.031% * 0.1256% (0.96 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 12.55 +/- 0.66 0.006% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 13.45 +/- 0.37 0.004% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 13.33 +/- 0.66 0.004% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 16.43 +/- 1.13 0.001% * 0.1167% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.53, 4.32, 55.17 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.89, residual support = 218.3: * O T HG LEU 104 - HA LEU 104 3.39 +/- 0.17 99.324% * 99.5259% (1.00 10.00 5.89 218.28) = 99.999% kept HB3 LYS+ 121 - HA LEU 104 8.48 +/- 0.78 0.479% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 104 10.08 +/- 0.68 0.169% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LEU 104 16.41 +/- 1.03 0.009% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 16.80 +/- 0.83 0.007% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 19.42 +/- 1.02 0.003% * 0.0960% (0.96 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 19.21 +/- 1.54 0.003% * 0.0374% (0.37 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 18.93 +/- 0.34 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 21.08 +/- 1.01 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.15 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 218.3: * T QD1 LEU 104 - HA LEU 104 3.67 +/- 0.07 99.680% * 98.8828% (0.96 10.00 5.31 218.28) = 99.999% kept T QD1 LEU 63 - HA LEU 104 10.30 +/- 0.42 0.214% * 0.4212% (0.41 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HA LEU 104 14.11 +/- 0.43 0.032% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 14.09 +/- 0.47 0.033% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 16.09 +/- 0.59 0.015% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 15.02 +/- 0.30 0.022% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 18.55 +/- 0.70 0.006% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.29 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 6.0, residual support = 218.3: * T QD2 LEU 104 - HA LEU 104 2.02 +/- 0.22 99.818% * 98.7440% (1.00 10.00 6.00 218.28) = 99.999% kept T QD1 LEU 98 - HA LEU 104 6.40 +/- 0.39 0.155% * 0.3048% (0.31 10.00 0.02 5.69) = 0.000% T QG1 VAL 41 - HA LEU 104 9.01 +/- 0.28 0.017% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 15.43 +/- 0.47 0.001% * 0.5590% (0.56 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 9.84 +/- 0.27 0.010% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 18.83 +/- 0.59 0.000% * 0.0953% (0.96 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.60 +/- 0.42 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.01 A, kept. Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 218.3: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.00 99.992% * 99.7454% (0.87 10.00 5.98 218.28) = 100.000% kept HA TRP 87 - HB2 LEU 104 15.67 +/- 0.38 0.005% * 0.0448% (0.39 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 18.84 +/- 0.36 0.002% * 0.0687% (0.60 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 23.42 +/- 1.08 0.000% * 0.0764% (0.66 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 28.27 +/- 1.59 0.000% * 0.0647% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 218.3: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.970% * 99.4463% (0.66 10.00 5.43 218.28) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 7.25 +/- 0.61 0.023% * 0.1256% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 10.67 +/- 0.74 0.002% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 11.45 +/- 0.35 0.001% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.47 +/- 0.62 0.002% * 0.0535% (0.36 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 14.19 +/- 1.18 0.000% * 0.1167% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 2.50 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 = 218.3: * O T HG LEU 104 - HB2 LEU 104 2.34 +/- 0.12 99.704% * 99.5259% (0.87 10.00 6.00 218.28) = 100.000% kept HB3 LYS+ 121 - HB2 LEU 104 7.05 +/- 0.97 0.235% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 104 8.93 +/- 1.13 0.055% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 14.40 +/- 0.76 0.002% * 0.0684% (0.60 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 15.63 +/- 0.96 0.001% * 0.0976% (0.85 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 17.13 +/- 1.02 0.001% * 0.0960% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 17.03 +/- 1.60 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 17.19 +/- 0.35 0.001% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 18.13 +/- 1.01 0.000% * 0.0248% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.74 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 = 218.3: * O T QD1 LEU 104 - HB2 LEU 104 2.56 +/- 0.15 99.864% * 98.8828% (0.84 10.00 5.43 218.28) = 99.999% kept T QD1 LEU 63 - HB2 LEU 104 8.11 +/- 0.46 0.112% * 0.4212% (0.36 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 104 12.32 +/- 0.40 0.009% * 0.4212% (0.36 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 12.46 +/- 0.55 0.008% * 0.0783% (0.66 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 15.19 +/- 0.62 0.002% * 0.0889% (0.75 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 14.25 +/- 0.28 0.004% * 0.0255% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 17.33 +/- 0.69 0.001% * 0.0820% (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 1277 (0.73, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.26, residual support = 218.3: * O T QD2 LEU 104 - HB2 LEU 104 3.17 +/- 0.04 96.800% * 99.0156% (0.87 10.00 6.26 218.28) = 99.998% kept T QG1 VAL 41 - HB2 LEU 104 7.71 +/- 0.33 0.483% * 0.1960% (0.17 10.00 0.02 0.02) = 0.001% QD1 LEU 98 - HB2 LEU 104 6.01 +/- 0.53 2.415% * 0.0306% (0.27 1.00 0.02 5.69) = 0.001% T QG2 VAL 18 - HB2 LEU 104 13.09 +/- 0.50 0.020% * 0.5606% (0.49 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB2 LEU 104 8.46 +/- 0.29 0.273% * 0.0338% (0.30 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 16.69 +/- 0.61 0.005% * 0.0956% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 16.93 +/- 0.44 0.004% * 0.0680% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.32, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 218.3: * O T HA LEU 104 - HB3 LEU 104 2.44 +/- 0.06 99.999% * 99.7454% (0.76 10.00 5.31 218.28) = 100.000% kept HA TRP 87 - HB3 LEU 104 16.92 +/- 0.38 0.001% * 0.0448% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 20.17 +/- 0.36 0.000% * 0.0687% (0.52 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 24.64 +/- 1.04 0.000% * 0.0764% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 29.43 +/- 1.59 0.000% * 0.0647% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 218.3: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.996% * 99.7433% (0.66 10.00 5.43 218.28) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 11.04 +/- 0.23 0.002% * 0.1110% (0.74 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 12.43 +/- 0.31 0.001% * 0.0651% (0.43 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 11.82 +/- 0.58 0.001% * 0.0201% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 20.33 +/- 0.77 0.000% * 0.0605% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1280 (0.86, 0.86, 43.48 ppm): 1 diagonal assignment: * HB3 LEU 104 - HB3 LEU 104 (0.58) kept Peak 1281 (1.53, 0.86, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.29, residual support = 218.3: * O T HG LEU 104 - HB3 LEU 104 2.99 +/- 0.03 98.733% * 99.5259% (0.76 10.00 5.29 218.28) = 99.999% kept HB3 LYS+ 121 - HB3 LEU 104 6.66 +/- 0.84 1.024% * 0.0995% (0.76 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HB3 LEU 104 8.58 +/- 0.83 0.225% * 0.0307% (0.24 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 104 14.76 +/- 0.84 0.007% * 0.0684% (0.52 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 LEU 104 16.14 +/- 0.94 0.004% * 0.0976% (0.75 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 18.71 +/- 1.05 0.002% * 0.0960% (0.74 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 18.33 +/- 1.68 0.002% * 0.0374% (0.29 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 19.11 +/- 1.08 0.002% * 0.0248% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 18.60 +/- 0.36 0.002% * 0.0197% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1282 (0.60, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.738, support = 5.0, residual support = 218.3: * O T QD1 LEU 104 - HB3 LEU 104 2.17 +/- 0.18 99.971% * 98.8828% (0.74 10.00 5.00 218.28) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 9.01 +/- 0.46 0.022% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 13.72 +/- 0.39 0.002% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 12.91 +/- 0.46 0.003% * 0.0783% (0.58 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 16.56 +/- 0.61 0.001% * 0.0889% (0.66 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 18.75 +/- 0.69 0.000% * 0.0820% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 15.48 +/- 0.32 0.001% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 5.46, residual support = 218.3: * O T QD2 LEU 104 - HB3 LEU 104 2.62 +/- 0.13 99.629% * 99.0156% (0.76 10.00 5.46 218.28) = 100.000% kept T QG1 VAL 41 - HB3 LEU 104 8.79 +/- 0.30 0.074% * 0.1960% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB3 LEU 104 7.19 +/- 0.49 0.256% * 0.0306% (0.24 1.00 0.02 5.69) = 0.000% T QG2 VAL 18 - HB3 LEU 104 14.28 +/- 0.55 0.004% * 0.5606% (0.43 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 9.90 +/- 0.28 0.036% * 0.0338% (0.26 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 18.00 +/- 0.63 0.001% * 0.0956% (0.74 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.28 +/- 0.45 0.001% * 0.0680% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 218.3: * O T HA LEU 104 - HG LEU 104 3.39 +/- 0.17 99.984% * 99.7454% (1.00 10.00 5.89 218.28) = 100.000% kept HA TRP 87 - HG LEU 104 15.75 +/- 0.48 0.011% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 18.50 +/- 0.49 0.004% * 0.0687% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 23.32 +/- 1.06 0.001% * 0.0764% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 27.90 +/- 1.62 0.000% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 218.3: * O T HB2 LEU 104 - HG LEU 104 2.34 +/- 0.12 99.985% * 99.7433% (0.87 10.00 6.00 218.28) = 100.000% kept QG2 VAL 108 - HG LEU 104 11.55 +/- 0.22 0.007% * 0.1110% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 13.63 +/- 0.29 0.003% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 12.60 +/- 0.85 0.005% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 21.94 +/- 0.77 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 = 218.3: * O T HB3 LEU 104 - HG LEU 104 2.99 +/- 0.03 99.346% * 99.4463% (0.76 10.00 5.29 218.28) = 99.999% kept QG1 VAL 70 - HG LEU 104 7.34 +/- 0.68 0.548% * 0.1256% (0.97 1.00 0.02 0.02) = 0.001% QD1 LEU 71 - HG LEU 104 10.93 +/- 0.53 0.044% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HG LEU 104 12.01 +/- 0.85 0.027% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 11.79 +/- 0.61 0.028% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 14.78 +/- 1.23 0.008% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 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 = 218.3: * O T QD1 LEU 104 - HG LEU 104 2.11 +/- 0.01 99.981% * 98.8828% (0.97 10.00 5.29 218.28) = 100.000% kept T QD1 LEU 63 - HG LEU 104 9.52 +/- 0.64 0.013% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 11.97 +/- 0.47 0.003% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 14.25 +/- 0.59 0.001% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 14.91 +/- 0.67 0.001% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 17.18 +/- 0.81 0.000% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 14.95 +/- 0.29 0.001% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 1289 (0.73, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 218.3: * O T QD2 LEU 104 - HG LEU 104 2.12 +/- 0.01 99.440% * 99.0156% (1.00 10.00 6.01 218.28) = 100.000% kept T QG1 VAL 41 - HG LEU 104 6.44 +/- 0.31 0.134% * 0.1960% (0.20 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 104 5.50 +/- 0.50 0.395% * 0.0306% (0.31 1.00 0.02 5.69) = 0.000% QG1 VAL 43 - HG LEU 104 8.34 +/- 0.37 0.028% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 13.83 +/- 0.56 0.001% * 0.5606% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 16.52 +/- 0.67 0.000% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 17.69 +/- 0.53 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1290 (4.32, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 218.3: * T HA LEU 104 - QD1 LEU 104 3.67 +/- 0.07 99.349% * 99.2875% (0.96 10.00 5.31 218.28) = 99.999% kept T HA LEU 104 - QD1 LEU 63 10.30 +/- 0.42 0.213% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 14.11 +/- 0.43 0.032% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 11.74 +/- 1.22 0.134% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 15.01 +/- 0.54 0.023% * 0.0446% (0.43 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 12.42 +/- 0.56 0.071% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 17.32 +/- 0.58 0.010% * 0.0684% (0.66 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 12.39 +/- 0.68 0.073% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 19.24 +/- 1.03 0.005% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 15.34 +/- 1.82 0.031% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 15.41 +/- 1.06 0.022% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 14.80 +/- 0.30 0.024% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 23.02 +/- 1.53 0.002% * 0.0644% (0.62 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 17.39 +/- 0.29 0.009% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 20.06 +/- 1.25 0.004% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.753, support = 5.45, residual support = 220.9: * O T HB2 LEU 104 - QD1 LEU 104 2.56 +/- 0.15 23.811% * 94.8278% (0.84 10.00 5.43 218.28) = 89.563% kept O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.01 74.570% * 3.5262% (0.03 10.00 5.61 243.32) = 10.430% kept T QD1 ILE 119 - QD1 LEU 63 4.16 +/- 0.46 1.538% * 0.1140% (0.10 10.00 0.02 0.02) = 0.007% T HB2 LEU 104 - QD1 LEU 63 8.11 +/- 0.46 0.025% * 0.1747% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 104 10.97 +/- 0.27 0.004% * 0.6189% (0.55 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.14 +/- 0.66 0.007% * 0.1915% (0.17 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 8.05 +/- 0.36 0.025% * 0.0194% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 10.67 +/- 0.26 0.004% * 0.1055% (0.93 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 12.32 +/- 0.40 0.002% * 0.1747% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 13.20 +/- 0.44 0.001% * 0.1140% (0.10 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.04 +/- 0.91 0.008% * 0.0106% (0.09 1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 12.20 +/- 0.80 0.002% * 0.0353% (0.03 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 11.93 +/- 0.92 0.003% * 0.0194% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.32 +/- 0.67 0.000% * 0.0575% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.63 +/- 0.92 0.000% * 0.0106% (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 = 0.706, support = 5.04, residual support = 219.4: * O T HB3 LEU 104 - QD1 LEU 104 2.17 +/- 0.18 51.474% * 89.6045% (0.74 10.00 5.00 218.28) = 95.249% kept O T HB3 LEU 63 - QD1 LEU 63 2.45 +/- 0.14 25.857% * 8.8779% (0.07 10.00 5.87 243.32) = 4.740% kept QD1 LEU 71 - QD1 LEU 73 2.82 +/- 0.70 21.737% * 0.0214% (0.18 1.00 0.02 0.02) = 0.010% QG1 VAL 70 - QD1 LEU 104 5.40 +/- 0.59 0.295% * 0.1132% (0.93 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 63 6.00 +/- 0.87 0.261% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.56 +/- 0.48 0.007% * 0.4820% (0.40 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 6.10 +/- 0.50 0.126% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.17 +/- 0.48 0.109% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 9.01 +/- 0.46 0.010% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.76 +/- 0.70 0.070% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 8.98 +/- 0.69 0.011% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.52 +/- 0.36 0.008% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.49 +/- 0.84 0.005% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 8.79 +/- 0.93 0.016% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.69 +/- 0.15 0.012% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.70 +/- 1.01 0.001% * 0.1052% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 13.72 +/- 0.39 0.001% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 14.04 +/- 0.84 0.001% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.53, 0.60, 26.08 ppm): 27 chemical-shift based assignments, quality = 0.965, support = 5.29, residual support = 218.3: * O T HG LEU 104 - QD1 LEU 104 2.11 +/- 0.01 96.408% * 98.9901% (0.97 10.00 5.29 218.28) = 100.000% kept HB3 LYS+ 121 - QD1 LEU 104 6.67 +/- 0.76 0.119% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 73 3.88 +/- 0.25 2.714% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 63 9.52 +/- 0.64 0.013% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 6.82 +/- 0.55 0.101% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 6.29 +/- 0.79 0.203% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 7.15 +/- 1.21 0.214% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 104 8.48 +/- 1.00 0.035% * 0.0306% (0.30 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.40 +/- 0.89 0.079% * 0.0125% (0.12 1.00 0.02 5.50) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 8.38 +/- 0.94 0.032% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 73 11.97 +/- 0.47 0.003% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 8.58 +/- 0.70 0.025% * 0.0176% (0.17 1.00 0.02 40.95) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.46 +/- 0.65 0.013% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 104 12.02 +/- 0.52 0.003% * 0.0680% (0.66 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.50 +/- 0.73 0.026% * 0.0045% (0.04 1.00 0.02 1.43) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 15.29 +/- 0.77 0.001% * 0.0970% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 13.63 +/- 1.59 0.002% * 0.0372% (0.36 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 15.89 +/- 0.90 0.001% * 0.0955% (0.93 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 15.47 +/- 0.84 0.001% * 0.0247% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 14.90 +/- 0.52 0.001% * 0.0196% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.28 +/- 0.55 0.001% * 0.0125% (0.12 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.82 +/- 1.10 0.001% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 12.29 +/- 0.51 0.003% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 13.01 +/- 0.98 0.002% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 14.20 +/- 1.55 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 18.11 +/- 0.84 0.000% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 16.95 +/- 1.31 0.000% * 0.0056% (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 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 = 5.51, residual support = 218.3: * O T QD2 LEU 104 - QD1 LEU 104 2.08 +/- 0.04 92.790% * 98.3006% (0.97 10.00 5.52 218.28) = 99.998% kept T QG2 VAL 18 - QD1 LEU 63 5.41 +/- 0.38 0.338% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 6.11 +/- 0.48 0.170% * 0.1945% (0.19 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 73 4.01 +/- 0.73 4.912% * 0.0062% (0.06 1.00 0.02 7.90) = 0.000% QD1 ILE 19 - QD1 LEU 73 4.59 +/- 0.54 1.069% * 0.0175% (0.17 1.00 0.02 4.56) = 0.000% T QG1 VAL 41 - QD1 LEU 73 5.69 +/- 0.42 0.246% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 73 6.93 +/- 0.53 0.077% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 104 6.17 +/- 0.62 0.195% * 0.0303% (0.30 1.00 0.02 5.69) = 0.000% T QD2 LEU 104 - QD1 LEU 63 9.30 +/- 0.40 0.012% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 11.72 +/- 0.47 0.003% * 0.5565% (0.55 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.14 +/- 0.50 0.029% * 0.0335% (0.33 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 11.43 +/- 0.40 0.003% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 9.36 +/- 0.52 0.012% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 8.54 +/- 0.54 0.022% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.51 +/- 0.30 0.043% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 7.52 +/- 0.47 0.044% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 9.63 +/- 0.41 0.010% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 8.60 +/- 0.61 0.021% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 14.18 +/- 0.51 0.001% * 0.0949% (0.93 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 11.00 +/- 0.57 0.004% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.61 +/- 0.41 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 = 6.0, residual support = 218.3: * T HA LEU 104 - QD2 LEU 104 2.02 +/- 0.22 99.950% * 99.4871% (1.00 10.00 6.00 218.28) = 100.000% kept T HA LEU 104 - QG1 VAL 41 9.01 +/- 0.28 0.017% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 10.31 +/- 0.87 0.023% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 15.43 +/- 0.47 0.001% * 0.1529% (0.15 10.00 0.02 0.02) = 0.000% HA TRP 87 - QD2 LEU 104 13.75 +/- 0.46 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 16.11 +/- 0.49 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 15.06 +/- 1.37 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 21.22 +/- 1.02 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 13.32 +/- 0.56 0.002% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 12.58 +/- 0.51 0.002% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 15.41 +/- 1.14 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 16.26 +/- 0.79 0.001% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 24.95 +/- 1.53 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 17.71 +/- 0.82 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 18.73 +/- 1.86 0.000% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.01 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 6.26, residual support = 218.3: * O T HB2 LEU 104 - QD2 LEU 104 3.17 +/- 0.04 97.320% * 99.4846% (0.87 10.00 6.26 218.28) = 99.999% kept T HB2 LEU 104 - QG1 VAL 41 7.71 +/- 0.33 0.486% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD2 LEU 104 10.23 +/- 0.13 0.086% * 0.1107% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 7.73 +/- 0.47 0.501% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 6.88 +/- 0.72 1.366% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 13.09 +/- 0.50 0.020% * 0.1529% (0.13 10.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 12.44 +/- 0.30 0.027% * 0.0649% (0.57 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 11.31 +/- 0.66 0.050% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 12.06 +/- 0.55 0.034% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 11.82 +/- 0.44 0.037% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 13.18 +/- 0.81 0.020% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 19.36 +/- 0.63 0.002% * 0.0603% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 13.51 +/- 0.39 0.016% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 12.26 +/- 0.81 0.032% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 21.04 +/- 0.54 0.001% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.496, support = 4.83, residual support = 158.2: * O T HB3 LEU 104 - QD2 LEU 104 2.62 +/- 0.13 19.109% * 83.3286% (0.76 10.00 5.46 218.28) = 57.180% kept O T QG1 VAL 18 - QG2 VAL 18 2.05 +/- 0.05 79.355% * 15.0261% (0.14 10.00 4.00 78.06) = 42.819% kept QD1 LEU 71 - QG1 VAL 41 4.72 +/- 0.78 1.047% * 0.0058% (0.05 1.00 0.02 3.91) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.44 +/- 0.56 0.039% * 0.1052% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 5.72 +/- 0.56 0.203% * 0.0069% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 6.95 +/- 1.24 0.081% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.93 +/- 0.94 0.001% * 0.9779% (0.90 10.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.79 +/- 0.30 0.013% * 0.0448% (0.04 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.34 +/- 0.26 0.094% * 0.0057% (0.05 1.00 0.02 2.71) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.57 +/- 0.39 0.004% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 10.81 +/- 0.66 0.004% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 7.94 +/- 0.48 0.026% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 10.29 +/- 0.99 0.006% * 0.0525% (0.05 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.86 +/- 0.73 0.008% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.56 +/- 0.43 0.003% * 0.0448% (0.41 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.28 +/- 0.55 0.001% * 0.1280% (0.12 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.75 +/- 0.57 0.004% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 12.70 +/- 0.95 0.002% * 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 = 6.01, residual support = 218.3: * O T HG LEU 104 - QD2 LEU 104 2.12 +/- 0.01 96.765% * 99.1828% (1.00 10.00 6.01 218.28) = 99.999% kept HG2 LYS+ 65 - QG2 VAL 18 5.78 +/- 1.74 1.750% * 0.0449% (0.04 1.00 0.24 0.02) = 0.001% HD3 LYS+ 74 - QG2 VAL 18 4.89 +/- 0.97 1.130% * 0.0147% (0.15 1.00 0.02 0.99) = 0.000% T HG LEU 104 - QG1 VAL 41 6.44 +/- 0.31 0.131% * 0.0533% (0.05 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 8.10 +/- 0.78 0.039% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 9.66 +/- 0.73 0.012% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 8.80 +/- 1.07 0.030% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 13.83 +/- 0.56 0.001% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 7.27 +/- 1.04 0.084% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.14 +/- 0.50 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 8.57 +/- 0.56 0.025% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 15.57 +/- 0.83 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 16.88 +/- 0.80 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 14.81 +/- 1.39 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 13.23 +/- 0.58 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 11.72 +/- 0.88 0.004% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 14.14 +/- 0.44 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 12.76 +/- 1.10 0.002% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.51 +/- 0.38 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 9.57 +/- 0.23 0.012% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 13.75 +/- 1.41 0.002% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 13.44 +/- 0.69 0.002% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.70 +/- 0.76 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 14.18 +/- 0.40 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 14.34 +/- 1.28 0.001% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 18.35 +/- 0.72 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 15.29 +/- 0.73 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 5.52, residual support = 218.3: * O T QD1 LEU 104 - QD2 LEU 104 2.08 +/- 0.04 99.011% * 98.4528% (0.97 10.00 5.52 218.28) = 99.999% kept T QD1 LEU 63 - QG2 VAL 18 5.41 +/- 0.38 0.360% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG1 VAL 41 6.11 +/- 0.48 0.181% * 0.0529% (0.05 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG1 VAL 41 5.69 +/- 0.42 0.264% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.30 +/- 0.40 0.013% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 6.93 +/- 0.53 0.082% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.43 +/- 0.40 0.004% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 11.72 +/- 0.47 0.003% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 9.36 +/- 0.52 0.013% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 8.61 +/- 0.68 0.022% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.86 +/- 0.46 0.002% * 0.0780% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 13.51 +/- 0.57 0.001% * 0.0885% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 10.46 +/- 0.81 0.007% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 10.98 +/- 0.96 0.005% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 9.14 +/- 0.57 0.015% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 15.56 +/- 0.68 0.001% * 0.0817% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 13.46 +/- 0.25 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 10.35 +/- 0.71 0.007% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 10.71 +/- 0.50 0.006% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 14.31 +/- 0.53 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 11.94 +/- 0.30 0.003% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1301 (0.73, 0.73, 22.45 ppm): 3 diagonal assignments: * QD2 LEU 104 - QD2 LEU 104 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.09) kept QG1 VAL 41 - QG1 VAL 41 (0.01) kept Peak 1302 (4.80, 4.80, 54.18 ppm): 1 diagonal assignment: * HA ASP- 105 - HA ASP- 105 (1.00) kept Peak 1303 (2.23, 4.80, 54.18 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.13, residual support = 41.6: * O T HB2 ASP- 105 - HA ASP- 105 2.69 +/- 0.11 99.919% * 99.5527% (0.95 10.00 3.13 41.56) = 100.000% kept HB2 MET 96 - HA ASP- 105 9.48 +/- 0.20 0.054% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 14.58 +/- 0.24 0.004% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 12.07 +/- 0.37 0.013% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 13.10 +/- 0.62 0.008% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 17.29 +/- 0.92 0.001% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.51 +/- 0.64 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 19.84 +/- 0.62 0.001% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 24.43 +/- 0.69 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 4.58 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 = 3.13, residual support = 41.6: * O T HA ASP- 105 - HB2 ASP- 105 2.69 +/- 0.11 99.999% * 99.7814% (0.95 10.00 3.13 41.56) = 100.000% kept HA LEU 80 - HB2 ASP- 105 22.76 +/- 0.67 0.000% * 0.0763% (0.72 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 25.45 +/- 0.50 0.000% * 0.0895% (0.85 1.00 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 24.21 +/- 0.73 0.000% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 23.70 +/- 0.65 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 136.1: * O T QB LYS+ 106 - HA LYS+ 106 2.29 +/- 0.17 98.607% * 99.1664% (1.00 10.00 6.31 136.06) = 99.999% kept HB3 ASP- 105 - HA LYS+ 106 4.77 +/- 0.24 1.300% * 0.0860% (0.87 1.00 0.02 19.60) = 0.001% HB ILE 103 - HA LYS+ 106 7.82 +/- 0.49 0.078% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 11.58 +/- 0.33 0.006% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 12.01 +/- 0.64 0.005% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 16.57 +/- 0.43 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 17.83 +/- 0.34 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 18.27 +/- 2.10 0.001% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 18.81 +/- 0.49 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 18.63 +/- 0.86 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 17.01 +/- 0.31 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.70 +/- 0.22 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 16.59 +/- 0.21 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.01, residual support = 136.1: * O T HG2 LYS+ 106 - HA LYS+ 106 3.18 +/- 0.83 99.715% * 98.2431% (1.00 10.00 5.01 136.06) = 100.000% kept T QG LYS+ 81 - HA LYS+ 106 18.76 +/- 0.64 0.005% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 106 9.86 +/- 0.96 0.225% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 19.33 +/- 1.25 0.004% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 12.99 +/- 0.93 0.050% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.07 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 136.1: * T QD LYS+ 106 - HA LYS+ 106 4.03 +/- 0.18 97.590% * 98.5750% (1.00 10.00 4.80 136.06) = 99.997% kept T QD LYS+ 99 - HA LYS+ 106 11.37 +/- 0.40 0.204% * 0.9836% (1.00 10.00 0.02 0.02) = 0.002% QG1 ILE 56 - HA LYS+ 106 8.40 +/- 0.36 1.265% * 0.0480% (0.49 1.00 0.02 0.02) = 0.001% HB3 MET 92 - HA LYS+ 106 11.71 +/- 0.80 0.188% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LYS+ 106 11.29 +/- 0.58 0.221% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 13.37 +/- 0.48 0.078% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 13.07 +/- 0.37 0.088% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 11.69 +/- 1.19 0.226% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 12.72 +/- 0.27 0.103% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 15.13 +/- 0.66 0.038% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.01 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.976, support = 4.94, residual support = 124.9: * T QE LYS+ 106 - HA LYS+ 106 4.08 +/- 0.36 57.338% * 88.3897% (1.00 10.00 5.08 136.06) = 91.231% kept HB2 PHE 97 - HA LYS+ 106 4.30 +/- 0.18 42.530% * 11.4541% (0.73 1.00 3.57 8.39) = 8.769% kept HB3 PHE 60 - HA LYS+ 106 11.56 +/- 0.45 0.110% * 0.0836% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA LYS+ 106 16.25 +/- 0.53 0.015% * 0.0607% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 18.82 +/- 0.93 0.006% * 0.0120% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.48 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 = 136.1: * O T HA LYS+ 106 - QB LYS+ 106 2.29 +/- 0.17 100.000% *100.0000% (1.00 10.00 6.31 136.06) = 100.000% kept Distance limit 3.30 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 = 5.29, residual support = 136.1: * O T HG2 LYS+ 106 - QB LYS+ 106 2.35 +/- 0.10 99.955% * 98.2431% (1.00 10.00 5.29 136.06) = 100.000% kept T QG LYS+ 81 - QB LYS+ 106 16.43 +/- 0.77 0.001% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 106 8.94 +/- 0.93 0.039% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 18.53 +/- 1.05 0.000% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 12.77 +/- 0.89 0.004% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 136.1: * O T QD LYS+ 106 - QB LYS+ 106 2.36 +/- 0.15 99.864% * 97.1433% (1.00 10.00 5.07 136.06) = 100.000% kept T QG1 ILE 56 - QB LYS+ 106 8.54 +/- 0.39 0.047% * 0.4728% (0.49 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 11.07 +/- 0.29 0.010% * 0.9693% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.61 +/- 0.46 0.008% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 10.11 +/- 0.85 0.018% * 0.0811% (0.84 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QB LYS+ 106 9.91 +/- 1.17 0.029% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 15.27 +/- 0.56 0.001% * 0.4355% (0.45 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 10.88 +/- 0.42 0.012% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 13.05 +/- 0.69 0.004% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 11.84 +/- 0.35 0.007% * 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 = 1.0, support = 5.35, residual support = 136.0: * T QE LYS+ 106 - QB LYS+ 106 2.30 +/- 0.58 97.592% * 99.1051% (1.00 10.00 5.35 136.06) = 99.982% kept T HB2 PHE 97 - QB LYS+ 106 5.20 +/- 0.33 2.390% * 0.7197% (0.73 10.00 0.02 8.39) = 0.018% HB3 PHE 60 - QB LYS+ 106 12.05 +/- 0.43 0.014% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 15.05 +/- 0.66 0.004% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 17.43 +/- 0.91 0.002% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 136.1: * O T HA LYS+ 106 - HG2 LYS+ 106 3.18 +/- 0.83 99.991% * 99.1803% (1.00 10.00 5.01 136.06) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 19.33 +/- 1.25 0.004% * 0.6015% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 18.76 +/- 0.64 0.005% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.697, support = 5.42, residual support = 136.5: * O T QB LYS+ 106 - HG2 LYS+ 106 2.35 +/- 0.10 23.169% * 54.3218% (1.00 10.00 5.29 136.06) = 45.848% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.25 +/- 0.07 29.797% * 31.1646% (0.57 10.00 5.66 154.61) = 33.827% kept O T QB LYS+ 81 - QG LYS+ 81 2.08 +/- 0.02 46.783% * 11.9258% (0.22 10.00 5.29 107.36) = 20.324% kept HB ILE 103 - HG2 LYS+ 106 6.10 +/- 0.75 0.101% * 0.0435% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.32 +/- 0.33 0.064% * 0.0471% (0.87 1.00 0.02 19.60) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 6.40 +/- 0.61 0.066% * 0.0135% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 8.80 +/- 1.18 0.012% * 0.0117% (0.22 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 18.58 +/- 1.05 0.000% * 0.5420% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.59 +/- 1.26 0.000% * 0.5139% (0.95 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.06 +/- 1.31 0.003% * 0.0200% (0.37 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.53 +/- 1.05 0.000% * 0.3294% (0.61 10.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 13.81 +/- 0.87 0.001% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 16.43 +/- 0.77 0.000% * 0.1195% (0.22 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.84 +/- 0.83 0.000% * 0.3287% (0.61 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 12.87 +/- 0.93 0.001% * 0.0151% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 14.52 +/- 1.67 0.001% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 16.32 +/- 0.89 0.000% * 0.0532% (0.98 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.41 +/- 0.59 0.000% * 0.1131% (0.21 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 13.72 +/- 2.21 0.001% * 0.0033% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.84 +/- 1.53 0.000% * 0.0223% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.92 +/- 0.88 0.000% * 0.0329% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 20.32 +/- 1.97 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 18.91 +/- 1.62 0.000% * 0.0286% (0.53 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 20.65 +/- 1.50 0.000% * 0.0454% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 18.99 +/- 1.17 0.000% * 0.0264% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 15.13 +/- 0.65 0.000% * 0.0049% (0.09 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.91 +/- 1.40 0.000% * 0.0100% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 18.06 +/- 1.12 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.28 +/- 0.83 0.000% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 23.85 +/- 1.09 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 20.36 +/- 0.59 0.000% * 0.0096% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 26.93 +/- 0.77 0.000% * 0.0323% (0.59 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 22.45 +/- 0.70 0.000% * 0.0104% (0.19 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 26.58 +/- 1.43 0.000% * 0.0275% (0.51 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 25.50 +/- 0.78 0.000% * 0.0092% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.02 +/- 1.27 0.000% * 0.0051% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 26.52 +/- 0.75 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.92 +/- 0.88 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 23.52 +/- 1.02 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.56, 1.56, 25.37 ppm): 3 diagonal assignments: * HG2 LYS+ 106 - HG2 LYS+ 106 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.22) kept Peak 1328 (1.70, 1.56, 25.37 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.09, residual support = 136.1: * O T QD LYS+ 106 - HG2 LYS+ 106 2.34 +/- 0.10 99.901% * 96.6493% (1.00 10.00 4.09 136.06) = 100.000% kept T QD LYS+ 99 - HG2 LYS+ 106 11.69 +/- 0.65 0.007% * 0.9643% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 13.66 +/- 1.66 0.004% * 0.5849% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 33 10.02 +/- 0.63 0.019% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 10.56 +/- 0.92 0.014% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 106 10.28 +/- 1.19 0.020% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 12.67 +/- 1.19 0.005% * 0.0807% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 11.38 +/- 0.83 0.009% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 18.83 +/- 1.74 0.000% * 0.5862% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 14.62 +/- 1.63 0.002% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 16.87 +/- 1.04 0.001% * 0.2127% (0.22 10.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 14.37 +/- 0.72 0.002% * 0.0702% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 14.43 +/- 1.01 0.002% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 13.48 +/- 0.42 0.003% * 0.0201% (0.21 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 14.15 +/- 1.73 0.003% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 14.79 +/- 1.62 0.002% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 17.19 +/- 0.84 0.001% * 0.0433% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 23.25 +/- 0.41 0.000% * 0.2122% (0.22 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 14.66 +/- 1.13 0.002% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 16.40 +/- 0.88 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 17.82 +/- 1.38 0.001% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 19.79 +/- 1.05 0.000% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 23.27 +/- 2.40 0.000% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 25.51 +/- 0.84 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 23.91 +/- 1.17 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 23.34 +/- 0.99 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 21.38 +/- 1.09 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 30.49 +/- 1.22 0.000% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 24.14 +/- 0.60 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 30.25 +/- 0.82 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 = 4.35, residual support = 136.1: * O T QE LYS+ 106 - HG2 LYS+ 106 2.58 +/- 0.35 97.563% * 98.7341% (1.00 10.00 4.35 136.06) = 99.998% kept HB2 PHE 97 - HG2 LYS+ 106 5.46 +/- 0.81 2.202% * 0.0717% (0.73 1.00 0.02 8.39) = 0.002% HB2 ASN 35 - HG2 LYS+ 33 7.93 +/- 0.60 0.166% * 0.0081% (0.08 1.00 0.02 0.65) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 11.56 +/- 0.55 0.017% * 0.0411% (0.42 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 10.42 +/- 0.90 0.036% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 14.16 +/- 1.35 0.005% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 19.56 +/- 1.46 0.001% * 0.5988% (0.61 10.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 16.64 +/- 1.61 0.002% * 0.2172% (0.22 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 16.79 +/- 1.70 0.002% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 16.49 +/- 1.41 0.002% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 18.27 +/- 1.23 0.001% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 18.16 +/- 0.88 0.001% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.77 +/- 1.55 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 20.39 +/- 0.55 0.001% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 21.10 +/- 1.13 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 136.1: * T HA LYS+ 106 - QD LYS+ 106 4.03 +/- 0.18 99.791% * 99.1942% (0.99 10.00 4.80 136.06) = 99.998% kept T HA LYS+ 106 - QD LYS+ 99 11.37 +/- 0.40 0.209% * 0.8058% (0.81 10.00 0.02 0.02) = 0.002% Distance limit 4.80 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 = 136.1: * O T QB LYS+ 106 - QD LYS+ 106 2.36 +/- 0.15 97.033% * 96.5416% (0.99 10.00 5.07 136.06) = 99.998% kept HB ILE 103 - QD LYS+ 106 4.97 +/- 1.05 2.367% * 0.0773% (0.79 1.00 0.02 0.02) = 0.002% HB3 ASP- 105 - QD LYS+ 106 6.56 +/- 0.55 0.301% * 0.0837% (0.86 1.00 0.02 19.60) = 0.000% HB3 LYS+ 38 - QD LYS+ 99 7.08 +/- 0.62 0.168% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QD LYS+ 99 11.07 +/- 0.29 0.010% * 0.7842% (0.81 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 99 8.25 +/- 0.49 0.063% * 0.0680% (0.70 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 13.23 +/- 0.64 0.003% * 0.7378% (0.76 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.35 +/- 0.27 0.026% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 12.09 +/- 1.24 0.008% * 0.0599% (0.62 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 12.61 +/- 0.26 0.005% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 11.84 +/- 0.95 0.007% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 14.50 +/- 0.87 0.002% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 19.93 +/- 0.54 0.000% * 0.5993% (0.62 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 16.57 +/- 1.13 0.001% * 0.0963% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 17.16 +/- 1.00 0.001% * 0.0913% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 15.45 +/- 0.35 0.001% * 0.0322% (0.33 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 17.29 +/- 0.96 0.001% * 0.0586% (0.60 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 16.57 +/- 1.31 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 19.24 +/- 1.81 0.000% * 0.0738% (0.76 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 19.33 +/- 1.01 0.000% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 23.07 +/- 0.44 0.000% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 18.34 +/- 0.65 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 24.79 +/- 0.47 0.000% * 0.0769% (0.79 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 25.53 +/- 0.87 0.000% * 0.0655% (0.67 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 21.68 +/- 0.75 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 20.88 +/- 0.63 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.09, residual support = 136.1: * O T HG2 LYS+ 106 - QD LYS+ 106 2.34 +/- 0.10 99.969% * 96.1045% (0.99 10.00 4.09 136.06) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 11.69 +/- 0.65 0.007% * 0.7807% (0.81 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 13.66 +/- 1.66 0.004% * 0.5966% (0.62 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 16.87 +/- 1.04 0.001% * 0.9525% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 18.83 +/- 1.74 0.000% * 0.7345% (0.76 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 10.62 +/- 1.47 0.016% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 23.25 +/- 0.41 0.000% * 0.7738% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 14.29 +/- 0.96 0.002% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 18.53 +/- 0.76 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 19.07 +/- 1.00 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 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 = 3.25, residual support = 136.1: * O T QE LYS+ 106 - QD LYS+ 106 2.10 +/- 0.02 99.701% * 98.7514% (0.99 10.00 3.25 136.06) = 100.000% kept HB2 PHE 97 - QD LYS+ 106 5.87 +/- 0.42 0.238% * 0.0717% (0.72 1.00 0.02 8.39) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.72 +/- 1.00 0.004% * 0.8022% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.55 +/- 0.44 0.050% * 0.0583% (0.58 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 13.81 +/- 0.59 0.001% * 0.0934% (0.94 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.47 +/- 1.56 0.001% * 0.0678% (0.68 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 11.85 +/- 0.72 0.003% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 16.91 +/- 0.71 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.82 +/- 0.56 0.000% * 0.0551% (0.55 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 17.01 +/- 1.39 0.000% * 0.0134% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1336 (5.63, 2.98, 42.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.08, residual support = 136.1: * T HA LYS+ 106 - QE LYS+ 106 4.08 +/- 0.36 100.000% *100.0000% (1.00 10.00 5.08 136.06) = 100.000% kept Distance limit 5.44 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 = 5.29, residual support = 132.2: * T QB LYS+ 106 - QE LYS+ 106 2.30 +/- 0.58 95.609% * 53.3343% (1.00 10.00 5.35 136.06) = 96.678% kept T HB3 ASP- 105 - QE LYS+ 106 6.92 +/- 1.30 3.787% * 46.2637% (0.87 10.00 3.57 19.60) = 3.321% kept HB ILE 103 - QE LYS+ 106 6.32 +/- 0.75 0.576% * 0.0427% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 106 12.40 +/- 0.67 0.008% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 10.88 +/- 1.47 0.012% * 0.0148% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 106 13.78 +/- 1.74 0.002% * 0.0523% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 16.39 +/- 1.70 0.001% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.81 +/- 0.90 0.001% * 0.0505% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 19.59 +/- 1.91 0.001% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 18.37 +/- 0.85 0.001% * 0.0323% (0.61 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 18.49 +/- 1.11 0.001% * 0.0445% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 17.07 +/- 1.33 0.001% * 0.0219% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 17.76 +/- 0.55 0.001% * 0.0082% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 4.35, residual support = 136.1: * O T HG2 LYS+ 106 - QE LYS+ 106 2.58 +/- 0.35 99.933% * 98.2431% (1.00 10.00 4.35 136.06) = 100.000% kept T QG LYS+ 81 - QE LYS+ 106 16.64 +/- 1.61 0.002% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 106 9.64 +/- 1.06 0.059% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 19.56 +/- 1.46 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 13.93 +/- 1.21 0.005% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.02 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.25, residual support = 136.1: * O T QD LYS+ 106 - QE LYS+ 106 2.10 +/- 0.02 99.916% * 98.5861% (0.99 10.00 3.25 136.06) = 100.000% kept T QD LYS+ 99 - QE LYS+ 106 11.72 +/- 1.00 0.004% * 0.9925% (1.00 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - QE LYS+ 106 9.76 +/- 1.42 0.048% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 10.72 +/- 1.66 0.009% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 9.64 +/- 0.67 0.012% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 12.12 +/- 0.70 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.59 +/- 0.96 0.004% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 14.09 +/- 1.42 0.001% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 12.76 +/- 1.16 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 16.28 +/- 1.44 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1341 (2.98, 2.98, 42.19 ppm): 1 diagonal assignment: * QE LYS+ 106 - QE LYS+ 106 (1.00) kept Peak 1342 (4.48, 4.48, 62.32 ppm): 1 diagonal assignment: * HA VAL 107 - HA VAL 107 (1.00) kept Peak 1343 (2.40, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.1: * O T HB VAL 107 - HA VAL 107 3.00 +/- 0.01 99.819% * 99.6302% (0.73 10.00 3.31 55.06) = 100.000% kept QE LYS+ 112 - HA VAL 107 9.94 +/- 0.50 0.080% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 10.02 +/- 0.46 0.075% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 12.18 +/- 0.31 0.023% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 20.23 +/- 0.70 0.001% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 22.55 +/- 0.73 0.001% * 0.1345% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 20.14 +/- 0.63 0.001% * 0.0272% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.48 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 98.554% * 99.7511% (0.73 10.00 3.31 55.06) = 100.000% kept HA ALA 110 - HB VAL 107 6.18 +/- 0.42 1.413% * 0.0308% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB VAL 107 13.83 +/- 0.38 0.010% * 0.0963% (0.70 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 13.06 +/- 0.84 0.016% * 0.0197% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 17.46 +/- 0.33 0.003% * 0.0799% (0.58 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 15.79 +/- 0.58 0.005% * 0.0222% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1345 (2.40, 2.40, 36.05 ppm): 1 diagonal assignment: * HB VAL 107 - HB VAL 107 (0.53) kept Peak 1346 (4.56, 4.56, 62.51 ppm): 1 diagonal assignment: * HA VAL 108 - HA VAL 108 (1.00) kept Peak 1347 (2.05, 4.56, 62.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HB VAL 108 - HA VAL 108 2.67 +/- 0.36 99.655% * 99.4465% (1.00 10.00 3.30 60.28) = 100.000% kept HB2 PRO 93 - HA VAL 108 7.25 +/- 0.49 0.331% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA VAL 108 13.75 +/- 0.57 0.006% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 14.30 +/- 0.69 0.006% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 19.86 +/- 0.46 0.001% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 21.69 +/- 0.56 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.98 +/- 0.14 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 22.49 +/- 0.89 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 33.28 +/- 3.26 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1348 (0.89, 4.56, 62.51 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 60.3: * O T QG1 VAL 108 - HA VAL 108 2.58 +/- 0.05 99.975% * 99.8607% (1.00 10.00 3.97 60.28) = 100.000% kept HB3 LEU 63 - HA VAL 108 12.99 +/- 0.32 0.006% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - HA VAL 108 12.48 +/- 0.27 0.008% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 12.53 +/- 0.71 0.008% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 15.60 +/- 1.08 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 2.64 +/- 0.46 99.938% * 99.7938% (1.00 10.00 3.30 60.28) = 100.000% kept QD1 ILE 119 - HA VAL 108 10.84 +/- 0.31 0.034% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.43 +/- 0.13 0.009% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 11.89 +/- 0.43 0.019% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.14 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HA VAL 108 - HB VAL 108 2.67 +/- 0.36 97.357% * 99.8175% (1.00 10.00 3.30 60.28) = 99.999% kept HA1 GLY 109 - HB VAL 108 5.30 +/- 0.33 2.628% * 0.0308% (0.31 1.00 0.02 8.15) = 0.001% HA ALA 47 - HB VAL 108 14.18 +/- 1.16 0.005% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 13.13 +/- 0.86 0.008% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 17.30 +/- 0.87 0.002% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 60.28) = 100.000% kept QD1 LEU 40 - HB VAL 108 12.77 +/- 0.51 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 108 14.38 +/- 0.48 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 14.09 +/- 1.14 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 16.38 +/- 1.17 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 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 +/- 0.02 99.994% * 99.1471% (1.00 10.00 3.00 60.28) = 100.000% kept T QD1 ILE 119 - HB VAL 108 12.28 +/- 0.28 0.003% * 0.7200% (0.73 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 12.96 +/- 0.18 0.002% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 13.85 +/- 0.46 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 2.58 +/- 0.05 80.080% * 95.2162% (1.00 10.00 3.97 60.28) = 98.805% kept HA1 GLY 109 - QG1 VAL 108 3.27 +/- 0.09 19.873% * 4.6391% (0.31 1.00 3.16 8.15) = 1.195% kept HA ALA 47 - QG1 VAL 108 10.99 +/- 0.61 0.015% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 9.87 +/- 0.62 0.028% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 13.23 +/- 0.75 0.005% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1355 (2.05, 0.89, 21.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T HB VAL 108 - QG1 VAL 108 2.13 +/- 0.01 99.942% * 99.4465% (1.00 10.00 3.44 60.28) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 7.61 +/- 0.52 0.054% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 13.42 +/- 0.68 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 13.71 +/- 0.46 0.001% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 18.27 +/- 0.50 0.000% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 20.24 +/- 0.18 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 19.76 +/- 0.53 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 21.25 +/- 0.79 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 30.00 +/- 2.77 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1356 (0.89, 0.89, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 108 - QG1 VAL 108 (1.00) kept Peak 1357 (1.03, 0.89, 21.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG2 VAL 108 - QG1 VAL 108 2.09 +/- 0.03 99.990% * 99.7938% (1.00 10.00 3.44 60.28) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 11.09 +/- 0.26 0.005% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 12.63 +/- 0.13 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 11.54 +/- 0.29 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.56, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.29, residual support = 60.2: * O T HA VAL 108 - QG2 VAL 108 2.64 +/- 0.46 95.282% * 96.3202% (1.00 10.00 3.30 60.28) = 99.820% kept HA1 GLY 109 - QG2 VAL 108 5.03 +/- 0.43 4.684% * 3.5335% (0.31 1.00 2.38 8.15) = 0.180% HA ALA 47 - QG2 VAL 108 11.93 +/- 0.94 0.013% * 0.0944% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 11.35 +/- 0.77 0.018% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 14.76 +/- 1.01 0.004% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.06 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.3: * O T HB VAL 108 - QG2 VAL 108 2.13 +/- 0.02 99.959% * 98.6316% (1.00 10.00 3.00 60.28) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 8.18 +/- 0.76 0.037% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 12.59 +/- 0.60 0.002% * 0.9105% (0.92 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 14.35 +/- 0.69 0.001% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 16.84 +/- 0.90 0.000% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 17.98 +/- 0.31 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 18.49 +/- 1.04 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 19.57 +/- 0.88 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 28.83 +/- 2.55 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 +/- 0.03 99.985% * 99.8607% (1.00 10.00 3.44 60.28) = 100.000% kept QD1 LEU 40 - QG2 VAL 108 10.28 +/- 0.33 0.007% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 108 11.82 +/- 0.47 0.003% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 11.66 +/- 0.76 0.004% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 13.49 +/- 0.96 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1361 (1.03, 1.03, 20.80 ppm): 1 diagonal assignment: * QG2 VAL 108 - QG2 VAL 108 (1.00) kept Peak 1362 (4.58, 4.58, 43.34 ppm): 1 diagonal assignment: * HA1 GLY 109 - HA1 GLY 109 (1.00) kept Peak 1363 (3.67, 4.58, 43.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 8.99: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.998% * 98.9563% (1.00 10.00 2.00 8.99) = 100.000% kept T HB2 TRP 49 - HA1 GLY 109 14.00 +/- 1.29 0.000% * 0.7924% (0.80 10.00 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 13.13 +/- 0.32 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA1 GLY 109 15.06 +/- 0.39 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 15.02 +/- 0.39 0.000% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1364 (4.58, 3.67, 43.34 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 8.99: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.630% * 97.8789% (1.00 10.00 2.00 8.99) = 100.000% kept HA VAL 108 - HA2 GLY 109 4.47 +/- 0.03 0.362% * 0.0302% (0.31 1.00 0.02 8.15) = 0.000% T HA CYS 50 - HA2 GLY 109 9.47 +/- 1.15 0.006% * 0.9766% (1.00 10.00 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 13.59 +/- 1.22 0.001% * 0.9446% (0.97 10.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 12.56 +/- 0.98 0.001% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 21.98 +/- 0.82 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 21.33 +/- 0.28 0.000% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1365 (3.67, 3.67, 43.34 ppm): 1 diagonal assignment: * HA2 GLY 109 - HA2 GLY 109 (1.00) kept Peak 1366 (4.46, 4.46, 51.13 ppm): 1 diagonal assignment: * HA ALA 110 - HA ALA 110 (1.00) kept Peak 1367 (1.42, 4.46, 51.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T QB ALA 110 - HA ALA 110 2.13 +/- 0.02 99.988% * 97.7122% (1.00 10.00 1.31 9.58) = 100.000% kept T QB ALA 61 - HA ALA 110 10.62 +/- 0.37 0.007% * 1.3807% (0.92 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 14.19 +/- 0.81 0.001% * 0.0787% (0.53 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 14.68 +/- 0.77 0.001% * 0.0907% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 14.62 +/- 0.52 0.001% * 0.0728% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 18.68 +/- 1.38 0.000% * 0.1492% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 18.09 +/- 1.44 0.000% * 0.1198% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 18.35 +/- 1.18 0.000% * 0.1027% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 17.29 +/- 0.54 0.000% * 0.0615% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 20.55 +/- 0.77 0.000% * 0.1482% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 16.70 +/- 0.22 0.000% * 0.0373% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 22.97 +/- 1.45 0.000% * 0.0462% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.46, 1.42, 18.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T HA ALA 110 - QB ALA 110 2.13 +/- 0.02 99.512% * 98.1992% (1.00 10.00 1.31 9.58) = 99.999% kept HA PHE 55 - QB ALA 110 5.68 +/- 0.64 0.348% * 0.1304% (0.87 1.00 0.02 0.41) = 0.000% T HA ALA 110 - QB ALA 61 10.62 +/- 0.37 0.007% * 1.1123% (0.74 10.00 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 8.29 +/- 0.63 0.032% * 0.0965% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 110 7.43 +/- 0.22 0.057% * 0.0464% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 8.35 +/- 0.59 0.031% * 0.0297% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 11.19 +/- 0.75 0.005% * 0.1473% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 11.70 +/- 0.38 0.004% * 0.0309% (0.21 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 13.25 +/- 0.27 0.002% * 0.0418% (0.28 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 12.94 +/- 0.21 0.002% * 0.0343% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 17.76 +/- 0.72 0.000% * 0.1090% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 16.43 +/- 0.87 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 313.7: * O T HB2 LYS+ 111 - HA LYS+ 111 2.64 +/- 0.11 96.361% * 98.9314% (1.00 10.00 7.98 313.71) = 99.998% kept QB GLU- 114 - HA LYS+ 111 4.67 +/- 0.45 3.623% * 0.0560% (0.57 1.00 0.02 1.35) = 0.002% HB ILE 119 - HA LYS+ 111 11.65 +/- 0.46 0.014% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 27.16 +/- 0.63 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 21.68 +/- 0.86 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 24.33 +/- 0.58 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 24.11 +/- 1.00 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 22.69 +/- 0.51 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 23.56 +/- 1.87 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 31.15 +/- 0.45 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 25.45 +/- 0.39 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 28.79 +/- 0.39 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1372 (1.33, 4.53, 54.74 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.7: * O T HG2 LYS+ 111 - HA LYS+ 111 3.56 +/- 0.09 99.426% * 99.2615% (1.00 10.00 7.31 313.71) = 100.000% kept HB3 PRO 93 - HA LYS+ 111 8.89 +/- 0.56 0.447% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 13.99 +/- 0.47 0.028% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 111 14.47 +/- 1.17 0.026% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 13.17 +/- 0.49 0.041% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 16.16 +/- 0.52 0.012% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 16.78 +/- 0.45 0.009% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 19.45 +/- 0.56 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 21.96 +/- 0.78 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 19.63 +/- 0.49 0.004% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 24.80 +/- 0.46 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 26.50 +/- 0.58 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 31.72 +/- 0.43 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.12 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.7: * O T HG3 LYS+ 111 - HA LYS+ 111 2.33 +/- 0.17 99.878% * 99.3524% (1.00 10.00 7.31 313.71) = 100.000% kept HD2 LYS+ 112 - HA LYS+ 111 7.38 +/- 0.50 0.121% * 0.0373% (0.38 1.00 0.02 24.83) = 0.000% T HG2 LYS+ 74 - HA LYS+ 111 16.89 +/- 0.55 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 111 17.21 +/- 0.62 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 23.78 +/- 0.47 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 24.64 +/- 0.56 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 24.36 +/- 0.74 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 24.56 +/- 0.53 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1374 (1.69, 4.53, 54.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.7: * T HD2 LYS+ 111 - HA LYS+ 111 3.01 +/- 0.33 99.535% * 98.3525% (1.00 10.00 6.21 313.71) = 100.000% kept HB3 MET 92 - HA LYS+ 111 9.00 +/- 1.24 0.266% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 111 9.08 +/- 0.49 0.172% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 111 12.96 +/- 1.10 0.018% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 22.15 +/- 1.47 0.001% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.46 +/- 0.98 0.002% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 17.92 +/- 0.56 0.003% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 20.59 +/- 0.30 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 21.07 +/- 0.62 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 28.73 +/- 0.38 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 22.04 +/- 0.68 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.63 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 = 313.7: * T HD3 LYS+ 111 - HA LYS+ 111 4.13 +/- 0.16 99.325% * 98.5544% (1.00 10.00 6.21 313.71) = 99.999% kept QB ALA 57 - HA LYS+ 111 10.24 +/- 0.61 0.532% * 0.0983% (1.00 1.00 0.02 0.02) = 0.001% T QD LYS+ 65 - HA LYS+ 111 18.46 +/- 0.98 0.014% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 111 16.05 +/- 0.54 0.031% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 13.58 +/- 0.27 0.080% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 26.81 +/- 0.99 0.001% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 18.77 +/- 0.78 0.012% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 22.04 +/- 0.68 0.004% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.20 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 313.7: * T QE LYS+ 111 - HA LYS+ 111 2.82 +/- 0.39 99.990% * 99.8490% (1.00 10.00 5.62 313.71) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 13.65 +/- 0.34 0.010% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 22.38 +/- 0.67 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1377 (4.53, 2.02, 33.52 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 313.7: * O T HA LYS+ 111 - HB2 LYS+ 111 2.64 +/- 0.11 99.960% * 99.7221% (1.00 10.00 7.98 313.71) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 10.67 +/- 1.05 0.040% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 27.16 +/- 0.63 0.000% * 0.2004% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 25.99 +/- 0.83 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 313.7: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.74 +/- 0.05 99.572% * 98.9173% (1.00 10.00 7.31 313.71) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 7.19 +/- 0.30 0.323% * 0.0197% (0.20 1.00 0.02 51.90) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 10.28 +/- 0.51 0.038% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 14.19 +/- 0.68 0.006% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 15.27 +/- 1.29 0.004% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 12.75 +/- 0.78 0.011% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 12.87 +/- 1.02 0.010% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 16.13 +/- 0.51 0.002% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 14.12 +/- 0.61 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 18.48 +/- 0.82 0.001% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 13.91 +/- 0.57 0.006% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 15.33 +/- 0.31 0.003% * 0.0159% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 17.42 +/- 0.44 0.002% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 18.96 +/- 0.58 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 16.36 +/- 1.10 0.002% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 17.40 +/- 0.72 0.002% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 22.84 +/- 0.88 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 14.95 +/- 0.64 0.004% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 23.66 +/- 0.69 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 27.82 +/- 0.75 0.000% * 0.1988% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 14.54 +/- 0.56 0.005% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 26.48 +/- 0.70 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 19.12 +/- 0.47 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 19.24 +/- 0.97 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 21.81 +/- 1.64 0.000% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 30.97 +/- 0.63 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 313.7: * O T HG3 LYS+ 111 - HB2 LYS+ 111 2.99 +/- 0.02 96.403% * 98.4912% (1.00 10.00 7.29 313.71) = 100.000% kept HG LEU 71 - HG3 GLN 30 6.85 +/- 1.14 1.011% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 30 6.06 +/- 0.79 2.071% * 0.0039% (0.04 1.00 0.02 14.93) = 0.000% HD2 LYS+ 112 - HB2 LYS+ 111 8.48 +/- 0.63 0.216% * 0.0370% (0.38 1.00 0.02 24.83) = 0.000% HB3 LEU 71 - HG3 GLN 30 8.45 +/- 0.99 0.266% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 12.31 +/- 0.90 0.023% * 0.0743% (0.08 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 18.16 +/- 0.66 0.002% * 0.3696% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 17.44 +/- 0.65 0.003% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 24.62 +/- 0.55 0.000% * 0.4049% (0.41 10.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 25.30 +/- 0.58 0.000% * 0.1949% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 18.21 +/- 0.77 0.002% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 27.59 +/- 0.69 0.000% * 0.1980% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 17.46 +/- 1.17 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 23.64 +/- 0.59 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 23.21 +/- 0.87 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 27.99 +/- 0.89 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 6.61, residual support = 313.7: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.34 +/- 0.53 99.475% * 97.6852% (1.00 10.00 6.61 313.71) = 100.000% kept HB2 LEU 73 - HG3 GLN 30 6.84 +/- 0.54 0.417% * 0.0176% (0.18 1.00 0.02 4.98) = 0.000% HB3 MET 92 - HB2 LYS+ 111 10.26 +/- 1.33 0.045% * 0.0958% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 10.96 +/- 0.53 0.020% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 11.79 +/- 1.23 0.021% * 0.0709% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 20.82 +/- 1.61 0.001% * 0.6710% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 16.79 +/- 0.87 0.002% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 15.75 +/- 0.26 0.002% * 0.0606% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.10 +/- 0.81 0.001% * 0.1507% (0.15 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.45 +/- 1.33 0.003% * 0.0303% (0.03 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 20.98 +/- 0.98 0.000% * 0.1703% (0.17 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 19.76 +/- 0.93 0.001% * 0.1349% (0.14 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 19.92 +/- 0.80 0.001% * 0.0671% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 21.13 +/- 0.40 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 13.07 +/- 0.71 0.008% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 27.90 +/- 0.61 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 17.00 +/- 0.35 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 18.85 +/- 1.28 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 29.37 +/- 0.84 0.000% * 0.1963% (0.20 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 22.81 +/- 0.69 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 22.64 +/- 0.68 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 25.55 +/- 1.14 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.05 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 313.7: * O T HD3 LYS+ 111 - HB2 LYS+ 111 3.06 +/- 0.18 95.809% * 98.0752% (1.00 10.00 6.61 313.71) = 99.992% kept T QD LYS+ 33 - HG3 GLN 30 6.10 +/- 0.89 4.071% * 0.1768% (0.18 10.00 0.02 0.02) = 0.008% QB ALA 57 - HB2 LYS+ 111 11.82 +/- 0.45 0.030% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 12.05 +/- 0.56 0.028% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 12.12 +/- 0.66 0.027% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.10 +/- 0.81 0.002% * 0.2446% (0.25 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 17.14 +/- 0.56 0.003% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 17.70 +/- 0.78 0.003% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.45 +/- 1.33 0.004% * 0.0492% (0.05 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 26.90 +/- 1.02 0.000% * 0.8796% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 16.63 +/- 0.73 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 13.07 +/- 0.71 0.017% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 29.79 +/- 0.71 0.000% * 0.1971% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 22.64 +/- 0.68 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 25.75 +/- 1.30 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 23.52 +/- 0.89 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 1 structures by 0.16 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 313.7: * T QE LYS+ 111 - HB2 LYS+ 111 3.32 +/- 0.71 95.430% * 99.6189% (1.00 10.00 6.05 313.71) = 99.999% kept HB2 CYS 21 - HG3 GLN 30 6.48 +/- 1.06 4.536% * 0.0113% (0.11 1.00 0.02 0.02) = 0.001% HB2 PHE 45 - HB2 LYS+ 111 14.43 +/- 0.39 0.021% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 16.20 +/- 0.63 0.011% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 26.35 +/- 0.81 0.001% * 0.2002% (0.20 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 23.20 +/- 0.72 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.79 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 = 313.7: * O T HA LYS+ 111 - HG2 LYS+ 111 3.56 +/- 0.09 99.750% * 99.9354% (1.00 10.00 7.31 313.71) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 10.67 +/- 1.43 0.250% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.18 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.7: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.74 +/- 0.05 82.699% * 98.9314% (1.00 10.00 7.31 313.71) = 99.988% kept QB GLU- 114 - HG2 LYS+ 111 3.86 +/- 0.94 17.293% * 0.0560% (0.57 1.00 0.02 1.35) = 0.012% HB ILE 119 - HG2 LYS+ 111 13.13 +/- 0.68 0.007% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 27.82 +/- 0.75 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 23.72 +/- 0.87 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 25.65 +/- 0.66 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 25.52 +/- 1.29 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 23.86 +/- 0.68 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 24.93 +/- 2.13 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 31.38 +/- 0.73 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 25.96 +/- 0.80 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 27.88 +/- 1.09 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 313.7: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.997% * 98.1828% (1.00 10.00 6.98 313.71) = 100.000% kept T HG12 ILE 89 - HG2 LYS+ 111 16.08 +/- 1.15 0.000% * 0.9731% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 LYS+ 111 10.51 +/- 0.71 0.002% * 0.0368% (0.38 1.00 0.02 24.83) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 18.18 +/- 0.81 0.000% * 0.3685% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 23.74 +/- 1.22 0.000% * 0.3349% (0.34 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 24.19 +/- 0.84 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 25.08 +/- 0.68 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 25.88 +/- 0.68 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 = 313.7: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.90 +/- 0.10 99.749% * 97.1375% (1.00 10.00 6.21 313.71) = 99.999% kept T QD LYS+ 106 - HG2 LYS+ 111 11.21 +/- 1.55 0.045% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 111 8.97 +/- 0.98 0.152% * 0.0952% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 111 10.59 +/- 0.76 0.048% * 0.0843% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 20.51 +/- 1.92 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 20.50 +/- 1.11 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.56 +/- 0.85 0.001% * 0.1499% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 18.76 +/- 0.65 0.001% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 21.19 +/- 0.67 0.001% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 28.31 +/- 0.92 0.000% * 0.2998% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 21.70 +/- 1.01 0.001% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.09 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.7: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.29 +/- 0.04 99.992% * 97.8296% (1.00 10.00 6.21 313.71) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 111 17.31 +/- 0.69 0.001% * 0.8171% (0.84 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 111 12.59 +/- 0.49 0.004% * 0.0976% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 13.56 +/- 0.80 0.003% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.56 +/- 0.85 0.000% * 0.2439% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 27.31 +/- 1.13 0.000% * 0.8774% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 19.70 +/- 1.16 0.000% * 0.0877% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 21.70 +/- 1.01 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 313.7: * O T QE LYS+ 111 - HG2 LYS+ 111 3.00 +/- 0.17 99.987% * 99.8490% (1.00 10.00 5.62 313.71) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 13.66 +/- 0.71 0.012% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 23.10 +/- 0.80 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.53, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.7: * O T HA LYS+ 111 - HG3 LYS+ 111 2.33 +/- 0.17 99.933% * 99.8218% (1.00 10.00 7.31 313.71) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 9.07 +/- 1.47 0.063% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 16.89 +/- 0.55 0.001% * 0.1067% (0.11 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 14.03 +/- 1.18 0.003% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.02, 1.22, 24.92 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 313.7: * O T HB2 LYS+ 111 - HG3 LYS+ 111 2.99 +/- 0.02 91.559% * 98.2440% (1.00 10.00 7.29 313.71) = 99.995% kept QB GLU- 114 - HG3 LYS+ 111 4.67 +/- 0.70 8.134% * 0.0556% (0.57 1.00 0.02 1.35) = 0.005% T HB ILE 19 - HG2 LYS+ 74 8.66 +/- 0.43 0.166% * 0.0511% (0.05 10.00 0.02 8.42) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 12.31 +/- 0.90 0.022% * 0.0511% (0.05 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 10.59 +/- 0.75 0.052% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 13.12 +/- 0.87 0.015% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 18.16 +/- 0.66 0.002% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 23.45 +/- 0.56 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 14.53 +/- 0.67 0.007% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 27.59 +/- 0.69 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 11.76 +/- 0.54 0.026% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 23.00 +/- 0.84 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 15.66 +/- 0.68 0.005% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 15.82 +/- 1.17 0.005% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 25.35 +/- 0.53 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 25.36 +/- 1.22 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 18.15 +/- 1.39 0.002% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 24.84 +/- 2.10 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 18.90 +/- 0.98 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 31.12 +/- 0.57 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 18.03 +/- 1.07 0.002% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 25.84 +/- 0.56 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 28.67 +/- 0.83 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 23.39 +/- 0.85 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1393 (1.33, 1.22, 24.92 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 313.7: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 96.953% * 98.9181% (1.00 10.00 6.98 313.71) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 4.37 +/- 1.14 2.987% * 0.0077% (0.08 1.00 0.02 6.15) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 9.29 +/- 0.81 0.005% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 9.11 +/- 0.96 0.006% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 6.89 +/- 0.60 0.030% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 8.31 +/- 0.87 0.011% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 14.96 +/- 1.29 0.000% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.20 +/- 0.55 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 11.14 +/- 0.87 0.002% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 14.96 +/- 1.00 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 10.03 +/- 0.76 0.003% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 12.80 +/- 0.66 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 18.18 +/- 0.81 0.000% * 0.1057% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 16.13 +/- 0.78 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 20.93 +/- 1.19 0.000% * 0.0948% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 14.53 +/- 0.52 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 21.67 +/- 0.94 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 19.39 +/- 0.78 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 20.37 +/- 0.77 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 14.29 +/- 0.80 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 23.58 +/- 0.79 0.000% * 0.0847% (0.09 10.00 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 14.63 +/- 0.49 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 24.89 +/- 0.80 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 26.45 +/- 0.79 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 31.90 +/- 0.75 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 21.24 +/- 1.38 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1394 (1.22, 1.22, 24.92 ppm): 2 diagonal assignments: * HG3 LYS+ 111 - HG3 LYS+ 111 (1.00) kept HG2 LYS+ 74 - HG2 LYS+ 74 (0.04) kept Peak 1395 (1.69, 1.22, 24.92 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 313.7: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.75 +/- 0.20 99.089% * 96.7411% (1.00 10.00 5.40 313.71) = 100.000% kept HB3 MET 92 - HG3 LYS+ 111 8.31 +/- 1.12 0.195% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 111 12.17 +/- 1.39 0.018% * 0.7025% (0.73 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 111 9.45 +/- 0.82 0.073% * 0.0839% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.79 +/- 0.36 0.463% * 0.0093% (0.10 1.00 0.02 40.95) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 9.28 +/- 0.93 0.089% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 21.21 +/- 0.95 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 21.53 +/- 1.68 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 15.03 +/- 1.06 0.004% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 12.21 +/- 0.65 0.015% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.72 +/- 1.62 0.009% * 0.0160% (0.02 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 19.97 +/- 1.00 0.001% * 0.1493% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 19.42 +/- 0.69 0.001% * 0.1034% (0.11 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 19.11 +/- 0.68 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 10.59 +/- 0.97 0.039% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 19.09 +/- 0.98 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 20.94 +/- 0.49 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 21.05 +/- 1.31 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.86 +/- 0.70 0.000% * 0.2986% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 22.53 +/- 0.73 0.000% * 0.0319% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.58 +/- 0.90 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 22.36 +/- 1.20 0.000% * 0.0093% (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 1396 (1.64, 1.22, 24.92 ppm): 16 chemical-shift based assignments, quality = 0.896, support = 5.3, residual support = 297.6: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.90 +/- 0.10 40.711% * 89.7666% (1.00 10.00 5.40 313.71) = 88.526% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.73 +/- 0.16 59.110% * 8.0133% (0.09 10.00 4.54 172.94) = 11.474% kept QB ALA 57 - HG2 LYS+ 74 7.78 +/- 0.75 0.134% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.53 +/- 0.57 0.011% * 0.0896% (1.00 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.67 +/- 0.66 0.001% * 0.7498% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.51 +/- 0.69 0.002% * 0.0860% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.72 +/- 1.62 0.006% * 0.0239% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 19.97 +/- 1.00 0.000% * 0.2238% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.23 +/- 0.77 0.003% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.28 +/- 1.00 0.000% * 0.8051% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.02 +/- 0.66 0.000% * 0.0959% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 10.59 +/- 0.97 0.019% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 20.01 +/- 1.27 0.000% * 0.0805% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.58 +/- 0.90 0.000% * 0.0178% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 22.80 +/- 1.24 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.14 +/- 0.95 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1397 (3.06, 1.22, 24.92 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 313.7: * O T QE LYS+ 111 - HG3 LYS+ 111 2.20 +/- 0.42 99.491% * 99.7265% (1.00 10.00 5.44 313.71) = 100.000% kept HB2 CYS 21 - HG2 LYS+ 74 6.63 +/- 0.71 0.325% * 0.0060% (0.06 1.00 0.02 10.07) = 0.000% HB2 PHE 45 - HG2 LYS+ 74 7.35 +/- 0.57 0.178% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 13.35 +/- 0.65 0.005% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 17.12 +/- 0.72 0.001% * 0.1066% (0.11 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 22.70 +/- 0.68 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1398 (4.53, 1.69, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.7: * T HA LYS+ 111 - HD2 LYS+ 111 3.01 +/- 0.33 99.792% * 99.4172% (1.00 10.00 6.21 313.71) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 10.49 +/- 1.31 0.201% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.46 +/- 0.98 0.002% * 0.1523% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 22.15 +/- 1.47 0.001% * 0.2599% (0.26 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 18.15 +/- 1.25 0.003% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 28.73 +/- 0.38 0.000% * 0.0748% (0.08 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.39 +/- 1.35 0.000% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 31.50 +/- 0.77 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.25 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 = 6.61, residual support = 313.7: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.34 +/- 0.53 89.084% * 97.9440% (1.00 10.00 6.61 313.71) = 99.997% kept QB GLU- 114 - HD2 LYS+ 111 4.55 +/- 0.76 2.614% * 0.0555% (0.57 1.00 0.02 1.35) = 0.002% HB2 GLN 17 - QD LYS+ 65 6.22 +/- 1.74 5.733% * 0.0149% (0.15 1.00 0.02 0.02) = 0.001% HB3 GLU- 100 - QD LYS+ 38 4.91 +/- 1.07 1.804% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 7.51 +/- 1.90 0.253% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 102 8.08 +/- 1.40 0.227% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 8.51 +/- 1.15 0.074% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 7.85 +/- 1.63 0.154% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.45 +/- 1.33 0.015% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.45 +/- 1.33 0.002% * 0.0730% (0.07 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 20.82 +/- 1.61 0.000% * 0.2561% (0.26 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 12.90 +/- 0.56 0.004% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.10 +/- 0.81 0.001% * 0.1500% (0.15 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 15.75 +/- 0.26 0.002% * 0.0359% (0.04 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 19.76 +/- 0.93 0.000% * 0.1246% (0.13 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 11.85 +/- 0.77 0.009% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 14.50 +/- 1.53 0.004% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 15.99 +/- 1.36 0.002% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 29.37 +/- 0.84 0.000% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 16.02 +/- 1.28 0.003% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 24.32 +/- 0.89 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.41 +/- 1.23 0.001% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 16.23 +/- 1.43 0.003% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 20.40 +/- 1.48 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 21.17 +/- 1.70 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.65 +/- 1.27 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 26.39 +/- 0.70 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 26.07 +/- 1.33 0.000% * 0.0850% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 20.87 +/- 1.90 0.001% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 14.09 +/- 0.38 0.003% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 25.09 +/- 0.64 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 20.01 +/- 0.94 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 17.59 +/- 1.00 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 27.90 +/- 0.61 0.000% * 0.0737% (0.08 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 25.42 +/- 2.06 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 17.13 +/- 0.48 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 22.74 +/- 1.08 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 24.11 +/- 1.07 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 20.09 +/- 1.25 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 21.11 +/- 0.73 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 23.54 +/- 1.40 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.87 +/- 0.54 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 33.21 +/- 0.79 0.000% * 0.0878% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 27.55 +/- 0.47 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 29.66 +/- 0.41 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 22.40 +/- 0.78 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.61 +/- 1.23 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 22.87 +/- 0.91 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.08 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.845, support = 6.13, residual support = 297.1: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.90 +/- 0.10 23.330% * 90.8110% (1.00 10.00 6.21 313.71) = 83.522% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.36 +/- 0.16 76.367% * 5.4729% (0.06 10.00 5.75 212.94) = 16.477% kept T HG2 LYS+ 99 - QD LYS+ 102 8.58 +/- 1.07 0.045% * 0.2129% (0.23 10.00 0.02 1.30) = 0.000% T HG2 LYS+ 99 - QD LYS+ 38 7.18 +/- 0.42 0.110% * 0.0613% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 11.33 +/- 0.81 0.008% * 0.2803% (0.31 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 8.62 +/- 1.04 0.054% * 0.0106% (0.12 1.00 0.02 1.40) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.38 +/- 0.75 0.049% * 0.0116% (0.13 1.00 0.02 1.43) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 13.39 +/- 1.42 0.003% * 0.1901% (0.21 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.18 +/- 0.67 0.001% * 0.0759% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 20.51 +/- 1.92 0.000% * 0.2374% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.21 +/- 1.38 0.007% * 0.0079% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 16.81 +/- 1.21 0.001% * 0.0659% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 102 14.35 +/- 1.06 0.002% * 0.0235% (0.26 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.94 +/- 1.26 0.000% * 0.1248% (0.14 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.72 +/- 0.51 0.000% * 0.8144% (0.90 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 13.06 +/- 1.10 0.003% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 16.52 +/- 0.76 0.001% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.56 +/- 0.85 0.000% * 0.1391% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.55 +/- 0.37 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 13.88 +/- 1.18 0.002% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.68 +/- 0.92 0.002% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.48 +/- 1.18 0.000% * 0.1114% (0.12 10.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 17.96 +/- 0.67 0.000% * 0.0310% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 16.56 +/- 1.50 0.001% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.13 +/- 0.79 0.000% * 0.0514% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.85 +/- 0.39 0.003% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.24 +/- 1.98 0.002% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 18.22 +/- 1.11 0.000% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 17.91 +/- 1.14 0.000% * 0.0172% (0.19 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 33.02 +/- 0.54 0.000% * 0.7272% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.80 +/- 0.58 0.000% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 23.86 +/- 1.30 0.000% * 0.0838% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 16.47 +/- 1.10 0.001% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 19.92 +/- 1.56 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.49 +/- 1.27 0.001% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 19.82 +/- 1.28 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 28.20 +/- 0.60 0.000% * 0.0900% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 16.84 +/- 1.09 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.25 +/- 1.18 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 21.18 +/- 1.05 0.000% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 28.31 +/- 0.92 0.000% * 0.0683% (0.08 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 19.09 +/- 0.54 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.10 +/- 1.19 0.000% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.94 +/- 1.10 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.98 +/- 0.85 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.30 +/- 0.29 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 22.61 +/- 0.88 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.83 +/- 0.73 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 21.26 +/- 0.64 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 21.12 +/- 0.70 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.12 +/- 0.54 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 24.89 +/- 0.48 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.58 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 = 313.7: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.75 +/- 0.20 99.353% * 98.1177% (1.00 10.00 5.40 313.71) = 100.000% kept T HG3 LYS+ 99 - QD LYS+ 102 8.65 +/- 1.32 0.176% * 0.0875% (0.09 10.00 0.02 1.30) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 7.60 +/- 0.30 0.245% * 0.0252% (0.03 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD2 LYS+ 111 9.12 +/- 0.74 0.095% * 0.0368% (0.38 1.00 0.02 24.83) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.72 +/- 1.62 0.009% * 0.0564% (0.06 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.42 +/- 0.69 0.001% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 21.53 +/- 1.68 0.001% * 0.2565% (0.26 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 18.32 +/- 0.83 0.001% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 19.97 +/- 1.00 0.001% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 10.73 +/- 0.84 0.032% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 15.77 +/- 1.29 0.003% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.49 +/- 1.42 0.028% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.33 +/- 0.69 0.023% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.70 +/- 1.29 0.001% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 25.28 +/- 0.71 0.000% * 0.3347% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 21.05 +/- 1.31 0.001% * 0.0963% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 14.85 +/- 1.08 0.005% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.67 +/- 0.93 0.008% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.22 +/- 1.10 0.006% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 15.66 +/- 1.01 0.003% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 14.89 +/- 1.31 0.005% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.53 +/- 0.73 0.000% * 0.0277% (0.03 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 25.65 +/- 0.58 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.86 +/- 0.70 0.000% * 0.0738% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.57 +/- 0.72 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 22.70 +/- 1.05 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 22.77 +/- 0.68 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 21.69 +/- 1.23 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.02 +/- 0.67 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.73 +/- 0.73 0.001% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 25.44 +/- 1.44 0.000% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 29.63 +/- 1.00 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.18 A, kept. Peak 1402 (1.69, 1.69, 29.56 ppm): 4 diagonal assignments: * HD2 LYS+ 111 - HD2 LYS+ 111 (1.00) kept QD LYS+ 102 - QD LYS+ 102 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.02) kept QD LYS+ 38 - QD LYS+ 38 (0.02) kept Peak 1403 (1.64, 1.69, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD3 LYS+ 111 - HD2 LYS+ 111 Peak 1404 (3.06, 1.69, 29.56 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 313.7: * O T QE LYS+ 111 - HD2 LYS+ 111 2.26 +/- 0.11 99.996% * 99.2899% (1.00 10.00 4.97 313.71) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 15.51 +/- 0.75 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 20.61 +/- 1.51 0.000% * 0.2596% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.62 +/- 1.03 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 17.58 +/- 1.18 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 15.94 +/- 1.39 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.96 +/- 1.03 0.000% * 0.0144% (0.14 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 19.65 +/- 1.05 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 24.66 +/- 0.87 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 27.18 +/- 0.68 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 19.21 +/- 0.67 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 22.69 +/- 0.40 0.000% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 313.7: * T HA LYS+ 111 - HD3 LYS+ 111 4.13 +/- 0.16 99.292% * 98.7339% (1.00 10.00 6.21 313.71) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 11.41 +/- 1.48 0.676% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.46 +/- 0.98 0.014% * 0.2444% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 26.81 +/- 0.99 0.001% * 0.8848% (0.90 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 18.15 +/- 1.25 0.016% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 26.90 +/- 1.14 0.001% * 0.0572% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.01 A, kept. Peak 1406 (2.02, 1.64, 29.56 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 313.6: * O T HB2 LYS+ 111 - HD3 LYS+ 111 3.06 +/- 0.18 74.082% * 96.6565% (1.00 10.00 6.61 313.71) = 99.972% kept T HG3 GLN 30 - QD LYS+ 33 6.10 +/- 0.89 2.743% * 0.4216% (0.44 10.00 0.02 0.02) = 0.016% QB GLU- 114 - HD3 LYS+ 111 4.68 +/- 0.89 8.399% * 0.0547% (0.57 1.00 0.02 1.35) = 0.006% HB2 GLN 17 - QD LYS+ 65 6.22 +/- 1.74 8.833% * 0.0237% (0.25 1.00 0.02 0.02) = 0.003% QB GLU- 15 - QD LYS+ 33 7.49 +/- 2.10 1.198% * 0.0858% (0.89 1.00 0.02 0.02) = 0.001% HB2 GLN 30 - QD LYS+ 33 5.76 +/- 0.65 2.742% * 0.0193% (0.20 1.00 0.02 0.02) = 0.001% HB3 PRO 68 - QD LYS+ 65 7.51 +/- 1.90 0.803% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 33 8.48 +/- 0.97 0.219% * 0.0422% (0.44 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 7.85 +/- 1.63 0.594% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 8.51 +/- 1.15 0.209% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 12.51 +/- 1.91 0.032% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 12.73 +/- 2.25 0.023% * 0.0751% (0.78 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 13.04 +/- 1.44 0.015% * 0.0858% (0.89 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 13.90 +/- 2.31 0.013% * 0.0356% (0.37 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.45 +/- 1.33 0.003% * 0.1165% (0.12 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.45 +/- 1.33 0.031% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.10 +/- 0.81 0.001% * 0.2393% (0.25 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 13.31 +/- 1.10 0.012% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 13.79 +/- 0.57 0.009% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 26.90 +/- 1.02 0.000% * 0.8662% (0.90 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 11.85 +/- 0.77 0.026% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.41 +/- 1.23 0.004% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 29.79 +/- 0.71 0.000% * 0.4705% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 22.27 +/- 1.11 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 25.28 +/- 0.83 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.65 +/- 1.27 0.004% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 26.86 +/- 1.35 0.000% * 0.0838% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 27.09 +/- 0.65 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 22.13 +/- 1.82 0.001% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 25.72 +/- 0.55 0.000% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 26.21 +/- 2.16 0.000% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 23.54 +/- 1.40 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 33.40 +/- 0.65 0.000% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.61 +/- 1.23 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 27.93 +/- 0.51 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 29.52 +/- 0.74 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.44 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 = 313.7: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.29 +/- 0.04 99.806% * 96.9774% (1.00 10.00 6.21 313.71) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 8.11 +/- 1.05 0.086% * 0.0861% (0.89 1.00 0.02 0.56) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.56 +/- 0.42 0.019% * 0.0696% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.38 +/- 0.75 0.053% * 0.0201% (0.21 1.00 0.02 1.43) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 13.26 +/- 1.09 0.003% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.90 +/- 0.74 0.006% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.33 +/- 0.73 0.003% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.21 +/- 1.38 0.006% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 15.73 +/- 1.75 0.001% * 0.0726% (0.75 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 15.03 +/- 0.82 0.001% * 0.0631% (0.65 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.94 +/- 1.26 0.000% * 0.2153% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 16.58 +/- 1.20 0.001% * 0.0802% (0.83 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 13.06 +/- 1.10 0.003% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 16.97 +/- 0.62 0.001% * 0.0810% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.56 +/- 0.85 0.000% * 0.2401% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 17.33 +/- 1.30 0.001% * 0.0704% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 15.96 +/- 0.73 0.001% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 17.58 +/- 2.30 0.001% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 27.31 +/- 1.13 0.000% * 0.8690% (0.90 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.48 +/- 1.18 0.000% * 0.1922% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 14.75 +/- 0.76 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 17.31 +/- 1.00 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 17.82 +/- 0.59 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 20.60 +/- 0.83 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.49 +/- 1.27 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 20.08 +/- 0.69 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 16.91 +/- 0.68 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 20.70 +/- 0.68 0.000% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 23.96 +/- 1.11 0.000% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 19.82 +/- 1.28 0.000% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 20.72 +/- 0.92 0.000% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.25 +/- 1.18 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 25.71 +/- 0.71 0.000% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 21.18 +/- 1.05 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 28.28 +/- 0.66 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.94 +/- 1.10 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.98 +/- 0.85 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 22.61 +/- 0.88 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 33.09 +/- 0.67 0.000% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 313.7: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.90 +/- 0.10 93.527% * 97.4498% (1.00 10.00 5.40 313.71) = 99.997% kept HG LEU 71 - QD LYS+ 33 5.67 +/- 1.42 4.518% * 0.0359% (0.37 1.00 0.02 0.02) = 0.002% HB3 LEU 71 - QD LYS+ 33 6.48 +/- 1.33 1.525% * 0.0392% (0.40 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QD LYS+ 33 8.15 +/- 1.07 0.283% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 10.53 +/- 0.69 0.046% * 0.0366% (0.38 1.00 0.02 24.83) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 15.51 +/- 0.69 0.004% * 0.3277% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.72 +/- 1.62 0.013% * 0.0905% (0.09 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 13.36 +/- 1.42 0.012% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 20.02 +/- 0.66 0.001% * 0.3657% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 19.97 +/- 1.00 0.001% * 0.2412% (0.25 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.49 +/- 1.42 0.040% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 17.97 +/- 0.81 0.002% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 27.28 +/- 1.00 0.000% * 0.8733% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.70 +/- 1.29 0.001% * 0.0823% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.67 +/- 0.93 0.010% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.22 +/- 1.10 0.008% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 20.12 +/- 0.68 0.001% * 0.0866% (0.89 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 14.89 +/- 1.31 0.006% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 22.70 +/- 1.05 0.000% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 26.03 +/- 0.55 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 25.28 +/- 0.87 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 26.96 +/- 0.57 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 26.96 +/- 1.65 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 27.71 +/- 0.58 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.09 A, kept. Peak 1409 (1.69, 1.64, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD2 LYS+ 111 - HD3 LYS+ 111 Peak 1410 (1.64, 1.64, 29.56 ppm): 3 diagonal assignments: * HD3 LYS+ 111 - HD3 LYS+ 111 (1.00) kept QD LYS+ 33 - QD LYS+ 33 (0.80) kept QD LYS+ 65 - QD LYS+ 65 (0.06) kept Peak 1411 (3.06, 1.64, 29.56 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 313.7: * O T QE LYS+ 111 - HD3 LYS+ 111 2.51 +/- 0.10 99.977% * 98.5534% (1.00 10.00 4.97 313.71) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 11.16 +/- 1.12 0.017% * 0.0500% (0.51 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 15.64 +/- 0.56 0.002% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.62 +/- 1.03 0.001% * 0.2440% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 25.84 +/- 0.81 0.000% * 0.8831% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 18.50 +/- 0.66 0.001% * 0.0835% (0.85 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 15.94 +/- 1.39 0.002% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.96 +/- 1.03 0.001% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 25.08 +/- 0.74 0.000% * 0.0558% (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 1412 (4.53, 3.06, 42.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 313.7: * T HA LYS+ 111 - QE LYS+ 111 2.82 +/- 0.39 97.783% * 99.9354% (1.00 10.00 5.62 313.71) = 99.999% kept HA PRO 52 - QE LYS+ 111 8.43 +/- 1.51 2.217% * 0.0646% (0.65 1.00 0.02 0.02) = 0.001% Distance limit 3.28 A violated in 0 structures by 0.01 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 313.7: * T HB2 LYS+ 111 - QE LYS+ 111 3.32 +/- 0.71 92.067% * 98.9314% (1.00 10.00 6.05 313.71) = 99.995% kept QB GLU- 114 - QE LYS+ 111 5.11 +/- 0.93 7.876% * 0.0560% (0.57 1.00 0.02 1.35) = 0.005% HB ILE 119 - QE LYS+ 111 12.31 +/- 1.13 0.049% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 26.35 +/- 0.81 0.001% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 21.77 +/- 0.81 0.002% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 23.84 +/- 0.59 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 23.80 +/- 1.24 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 22.53 +/- 0.64 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 23.29 +/- 1.99 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 29.53 +/- 0.77 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 24.81 +/- 0.55 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 27.23 +/- 0.80 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.16 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 313.7: * O T HG2 LYS+ 111 - QE LYS+ 111 3.00 +/- 0.17 99.852% * 99.2615% (1.00 10.00 5.62 313.71) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 9.86 +/- 0.81 0.094% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 14.89 +/- 0.68 0.008% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 15.05 +/- 1.14 0.008% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 14.63 +/- 0.74 0.008% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 12.75 +/- 0.89 0.020% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 15.74 +/- 0.81 0.005% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 18.78 +/- 1.12 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 21.05 +/- 1.07 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 19.12 +/- 0.57 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 23.78 +/- 0.88 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 25.45 +/- 0.59 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 30.12 +/- 0.70 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.04 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 313.7: * O T HG3 LYS+ 111 - QE LYS+ 111 2.20 +/- 0.42 99.838% * 99.3524% (1.00 10.00 5.44 313.71) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 8.10 +/- 0.99 0.159% * 0.0373% (0.38 1.00 0.02 24.83) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 17.12 +/- 0.72 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 111 16.24 +/- 0.85 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 23.35 +/- 0.58 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 23.39 +/- 0.93 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 24.14 +/- 0.67 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 24.23 +/- 0.65 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.04 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 313.7: * O T HD2 LYS+ 111 - QE LYS+ 111 2.26 +/- 0.11 99.908% * 98.3525% (1.00 10.00 4.97 313.71) = 100.000% kept HB3 MET 92 - QE LYS+ 111 8.79 +/- 1.38 0.066% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 111 9.72 +/- 1.01 0.020% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 12.37 +/- 1.01 0.004% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 20.61 +/- 1.51 0.000% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.62 +/- 1.03 0.000% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 17.67 +/- 1.11 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 20.44 +/- 0.52 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 20.24 +/- 1.05 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 27.18 +/- 0.68 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 21.03 +/- 0.84 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 = 313.7: * O T HD3 LYS+ 111 - QE LYS+ 111 2.51 +/- 0.10 99.976% * 98.5544% (1.00 10.00 4.97 313.71) = 100.000% kept QB ALA 57 - QE LYS+ 111 11.02 +/- 0.68 0.016% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.62 +/- 1.03 0.001% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 13.68 +/- 1.09 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 16.48 +/- 0.80 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 25.84 +/- 0.81 0.000% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 18.45 +/- 1.50 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 21.03 +/- 0.84 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1418 (3.06, 3.06, 42.92 ppm): 1 diagonal assignment: * QE LYS+ 111 - QE LYS+ 111 (1.00) kept Peak 1419 (3.46, 3.46, 61.33 ppm): 1 diagonal assignment: * HA LYS+ 112 - HA LYS+ 112 (1.00) kept Peak 1420 (1.37, 3.46, 61.33 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 234.7: * O T HB2 LYS+ 112 - HA LYS+ 112 2.85 +/- 0.10 99.889% * 98.3538% (1.00 10.00 6.00 234.65) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 9.38 +/- 0.41 0.083% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 16.78 +/- 0.39 0.002% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.95 +/- 0.30 0.005% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 16.32 +/- 1.22 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 13.68 +/- 1.06 0.010% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 20.44 +/- 0.66 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 18.27 +/- 0.53 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 16.71 +/- 0.46 0.003% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 19.30 +/- 0.61 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 19.06 +/- 0.27 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 25.08 +/- 1.15 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 27.59 +/- 0.88 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 26.62 +/- 2.09 0.000% * 0.0517% (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 1421 (0.36, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 234.7: * O T HG2 LYS+ 112 - HA LYS+ 112 2.66 +/- 0.81 99.949% * 99.8441% (1.00 10.00 6.08 234.65) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 12.15 +/- 0.28 0.031% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 13.67 +/- 0.45 0.019% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 2 structures by 0.11 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 234.7: * O T HG3 LYS+ 112 - HA LYS+ 112 3.09 +/- 0.57 99.742% * 99.8009% (1.00 10.00 5.75 234.65) = 100.000% kept HG LEU 63 - HA LYS+ 112 10.35 +/- 1.06 0.124% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 10.06 +/- 0.40 0.128% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 17.07 +/- 0.37 0.005% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 23.70 +/- 0.36 0.001% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 1 structures by 0.05 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.806, support = 6.08, residual support = 234.7: O T HB3 LYS+ 112 - HA LYS+ 112 2.75 +/- 0.22 85.145% * 43.2573% (0.76 10.00 6.23 234.65) = 82.390% kept * T HD2 LYS+ 112 - HA LYS+ 112 4.10 +/- 0.59 13.908% * 56.6026% (1.00 10.00 5.37 234.65) = 17.609% kept HG3 LYS+ 111 - HA LYS+ 112 6.43 +/- 0.57 0.917% * 0.0212% (0.38 1.00 0.02 24.83) = 0.000% QG2 THR 94 - HA LYS+ 112 10.47 +/- 0.34 0.030% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 21.98 +/- 0.54 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 19.06 +/- 0.54 0.001% * 0.0175% (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 1424 (3.46, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 234.7: * O T HA LYS+ 112 - HB2 LYS+ 112 2.85 +/- 0.10 99.820% * 98.8850% (1.00 10.00 6.00 234.65) = 100.000% kept HB2 HIS 122 - HB VAL 42 9.08 +/- 1.22 0.160% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 16.78 +/- 0.39 0.002% * 0.8336% (0.84 10.00 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 12.86 +/- 0.40 0.012% * 0.0539% (0.55 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 15.62 +/- 0.63 0.004% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 17.08 +/- 0.77 0.002% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.79, support = 4.92, residual support = 127.7: O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.02 77.615% * 40.6012% (0.70 10.00 4.17 83.96) = 70.945% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.66 +/- 0.24 22.383% * 57.6594% (1.00 10.00 6.74 234.65) = 29.055% kept T QG1 VAL 42 - HB2 LYS+ 112 14.38 +/- 0.30 0.001% * 0.4816% (0.84 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 14.24 +/- 0.69 0.001% * 0.4187% (0.73 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.33 +/- 0.29 0.001% * 0.3530% (0.61 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 18.35 +/- 1.44 0.000% * 0.4861% (0.84 10.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 234.7: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.44 +/- 0.21 99.839% * 98.8037% (1.00 10.00 5.75 234.65) = 100.000% kept HG LEU 63 - HB VAL 42 8.19 +/- 0.92 0.088% * 0.0637% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 42 9.13 +/- 0.35 0.041% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 13.02 +/- 1.23 0.007% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 18.86 +/- 0.76 0.001% * 0.8329% (0.84 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 11.40 +/- 0.43 0.011% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 11.76 +/- 0.55 0.009% * 0.0313% (0.32 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 13.83 +/- 0.38 0.003% * 0.0505% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 19.65 +/- 0.49 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 25.41 +/- 0.37 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.769, support = 6.94, residual support = 234.7: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 98.124% * 42.8460% (0.76 10.00 6.96 234.65) = 97.794% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.68 +/- 0.41 1.692% * 56.0644% (1.00 10.00 6.08 234.65) = 2.206% kept HB3 LEU 71 - HB VAL 42 5.43 +/- 0.22 0.115% * 0.0468% (0.84 1.00 0.02 4.22) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 112 6.40 +/- 0.65 0.064% * 0.0210% (0.38 1.00 0.02 24.83) = 0.000% QG2 THR 94 - HB VAL 42 9.39 +/- 0.18 0.004% * 0.0378% (0.68 1.00 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 12.13 +/- 0.28 0.001% * 0.0449% (0.80 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 19.31 +/- 0.83 0.000% * 0.4726% (0.84 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 19.31 +/- 0.55 0.000% * 0.3612% (0.64 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 14.89 +/- 0.51 0.000% * 0.0146% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 18.96 +/- 0.51 0.000% * 0.0177% (0.32 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 24.67 +/- 0.59 0.000% * 0.0556% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 20.67 +/- 0.53 0.000% * 0.0173% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.46, 0.36, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 234.7: * O T HA LYS+ 112 - HG2 LYS+ 112 2.66 +/- 0.81 99.990% * 99.8459% (1.00 10.00 6.08 234.65) = 100.000% kept HB THR 46 - HG2 LYS+ 112 14.60 +/- 1.55 0.006% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 16.11 +/- 1.17 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 1 structures by 0.06 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 234.7: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.66 +/- 0.24 99.930% * 98.3538% (1.00 10.00 6.74 234.65) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 10.24 +/- 1.38 0.054% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 18.35 +/- 1.44 0.001% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 16.60 +/- 2.03 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 17.18 +/- 0.99 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 14.76 +/- 1.73 0.006% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 21.51 +/- 1.65 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 19.14 +/- 1.13 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 17.86 +/- 0.68 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 21.25 +/- 1.44 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 20.84 +/- 1.09 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 27.30 +/- 1.41 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 26.96 +/- 2.83 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 28.95 +/- 1.83 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1431 (0.36, 0.36, 25.56 ppm): 1 diagonal assignment: * HG2 LYS+ 112 - HG2 LYS+ 112 (1.00) kept Peak 1432 (1.05, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.93, residual support = 234.7: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.997% * 99.8009% (1.00 10.00 6.93 234.65) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 11.77 +/- 1.48 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 11.61 +/- 0.78 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 19.25 +/- 0.97 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 24.71 +/- 1.09 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 = 0.901, support = 6.52, residual support = 234.7: * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.82 +/- 0.27 51.132% * 56.6026% (1.00 10.00 6.41 234.65) = 57.913% kept O T HB3 LYS+ 112 - HG2 LYS+ 112 2.83 +/- 0.15 48.623% * 43.2573% (0.76 10.00 6.67 234.65) = 42.087% kept HG3 LYS+ 111 - HG2 LYS+ 112 7.61 +/- 0.89 0.234% * 0.0212% (0.38 1.00 0.02 24.83) = 0.000% QG2 THR 94 - HG2 LYS+ 112 12.00 +/- 1.04 0.011% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 23.46 +/- 1.57 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 20.48 +/- 1.19 0.000% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1434 (3.46, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 234.7: * O T HA LYS+ 112 - HG3 LYS+ 112 3.09 +/- 0.57 99.984% * 99.8459% (1.00 10.00 5.75 234.65) = 100.000% kept HB THR 46 - HG3 LYS+ 112 14.88 +/- 1.39 0.011% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 16.57 +/- 0.85 0.005% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 234.7: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.44 +/- 0.21 99.974% * 98.3538% (1.00 10.00 5.75 234.65) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 10.55 +/- 1.07 0.019% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 18.86 +/- 0.76 0.001% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 16.87 +/- 1.58 0.001% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 17.64 +/- 0.52 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 15.18 +/- 1.18 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 21.94 +/- 1.02 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 19.38 +/- 0.82 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 18.17 +/- 0.76 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 21.76 +/- 0.62 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 21.30 +/- 0.53 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 27.78 +/- 1.33 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 27.22 +/- 2.51 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 29.44 +/- 1.06 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1436 (0.36, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.93, residual support = 234.7: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.999% * 99.8441% (1.00 10.00 6.93 234.65) = 100.000% kept QG1 VAL 42 - HG3 LYS+ 112 13.90 +/- 0.64 0.000% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HG3 LYS+ 112 14.03 +/- 0.79 0.000% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.05, 1.05, 25.56 ppm): 1 diagonal assignment: * HG3 LYS+ 112 - HG3 LYS+ 112 (1.00) kept Peak 1438 (1.20, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 5.57, residual support = 234.7: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.46 +/- 0.18 70.762% * 79.3297% (1.00 10.00 5.44 234.65) = 90.391% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.86 +/- 0.17 29.148% * 20.4738% (0.76 1.00 6.75 234.65) = 9.609% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.68 +/- 0.50 0.085% * 0.0298% (0.38 1.00 0.02 24.83) = 0.000% QG2 THR 94 - HG3 LYS+ 112 12.35 +/- 0.43 0.005% * 0.0635% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 23.95 +/- 0.75 0.000% * 0.0786% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 20.84 +/- 0.69 0.000% * 0.0245% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.01 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.37, residual support = 234.7: * T HA LYS+ 112 - HD2 LYS+ 112 4.10 +/- 0.59 99.936% * 99.8459% (1.00 10.00 5.37 234.65) = 100.000% kept HB2 HIS 122 - HD2 LYS+ 112 16.18 +/- 1.26 0.031% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HD2 LYS+ 112 16.24 +/- 1.05 0.033% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1440 (1.37, 1.20, 29.98 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 234.7: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.68 +/- 0.41 99.837% * 98.3538% (1.00 10.00 6.08 234.65) = 100.000% kept T HB VAL 42 - HD2 LYS+ 112 19.31 +/- 0.83 0.006% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD2 LYS+ 112 12.15 +/- 0.80 0.091% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 16.29 +/- 1.68 0.018% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 18.66 +/- 0.77 0.007% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 17.32 +/- 1.15 0.012% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 16.22 +/- 1.10 0.017% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 22.69 +/- 0.84 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 20.83 +/- 0.88 0.003% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 22.61 +/- 0.85 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 21.98 +/- 0.74 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 28.49 +/- 1.61 0.001% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 27.05 +/- 2.62 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 29.76 +/- 1.18 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1441 (0.36, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.41, residual support = 234.7: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.82 +/- 0.27 99.989% * 99.8441% (1.00 10.00 6.41 234.65) = 100.000% kept QG1 VAL 42 - HD2 LYS+ 112 14.38 +/- 0.66 0.007% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HD2 LYS+ 112 15.53 +/- 0.66 0.004% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.05, 1.20, 29.98 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 234.7: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.46 +/- 0.18 99.984% * 99.8009% (1.00 10.00 5.44 234.65) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 12.16 +/- 1.36 0.010% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 13.25 +/- 0.72 0.005% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 20.19 +/- 1.04 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 26.10 +/- 0.50 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.44 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 2.49 +/- 0.09 100.000% *100.0000% (1.00 10.00 2.00 13.58) = 100.000% kept Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1446 (4.37, 2.68, 39.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 13.6: * O T HA ASP- 113 - QB ASP- 113 2.49 +/- 0.09 99.949% * 99.1713% (1.00 10.00 2.00 13.58) = 100.000% kept T HA PHE 59 - QB ASP- 113 10.86 +/- 0.44 0.015% * 0.5615% (0.57 10.00 0.02 0.02) = 0.000% HA ILE 56 - QB ASP- 113 9.54 +/- 0.29 0.033% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 15.67 +/- 0.21 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 21.37 +/- 0.59 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 27.16 +/- 0.73 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1447 (2.68, 2.68, 39.79 ppm): 1 diagonal assignment: * QB ASP- 113 - QB ASP- 113 (1.00) kept Peak 1448 (4.14, 4.14, 59.59 ppm): 2 diagonal assignments: * HA GLU- 114 - HA GLU- 114 (1.00) kept HA LEU 115 - HA LEU 115 (0.32) kept Peak 1449 (2.00, 4.14, 59.59 ppm): 22 chemical-shift based assignments, quality = 0.935, support = 3.11, residual support = 45.0: * O T QB GLU- 114 - HA GLU- 114 2.24 +/- 0.11 70.268% * 90.1022% (0.97 10.00 3.00 38.29) = 96.519% kept O T HB2 LEU 115 - HA LEU 115 2.65 +/- 0.13 26.765% * 8.5031% (0.09 10.00 6.27 232.46) = 3.470% kept T QB GLU- 114 - HA LEU 115 4.45 +/- 0.34 1.465% * 0.4147% (0.44 10.00 0.02 16.49) = 0.009% HB2 LYS+ 111 - HA GLU- 114 4.65 +/- 0.67 1.088% * 0.0678% (0.73 1.00 0.02 1.35) = 0.001% T HB2 LEU 115 - HA GLU- 114 5.62 +/- 0.08 0.284% * 0.1848% (0.20 10.00 0.02 16.49) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.65 +/- 0.56 0.110% * 0.0312% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 9.52 +/- 0.74 0.015% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 12.89 +/- 0.71 0.002% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 16.84 +/- 2.11 0.001% * 0.0373% (0.40 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 20.63 +/- 2.29 0.000% * 0.0810% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 17.45 +/- 0.81 0.000% * 0.0344% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.27 +/- 0.67 0.000% * 0.0397% (0.42 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 17.59 +/- 1.36 0.000% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 19.25 +/- 0.72 0.000% * 0.0344% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.69 +/- 0.76 0.000% * 0.0862% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 22.14 +/- 0.80 0.000% * 0.0748% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 23.19 +/- 0.75 0.000% * 0.0748% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 21.54 +/- 1.70 0.000% * 0.0384% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 32.03 +/- 0.77 0.000% * 0.0883% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 28.45 +/- 0.65 0.000% * 0.0406% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 22.87 +/- 0.73 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 26.94 +/- 0.78 0.000% * 0.0126% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.833, support = 3.76, residual support = 31.6: * O T QG GLU- 114 - HA GLU- 114 3.11 +/- 0.29 51.150% * 68.1764% (1.00 10.00 3.52 38.29) = 69.480% kept T QG GLU- 114 - HA LEU 115 3.63 +/- 1.22 48.822% * 31.3756% (0.46 10.00 4.32 16.49) = 30.520% kept HG2 MET 92 - HA GLU- 114 15.03 +/- 1.35 0.005% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 14.40 +/- 1.02 0.006% * 0.0469% (0.69 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 13.07 +/- 1.00 0.010% * 0.0216% (0.32 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 14.16 +/- 1.26 0.006% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 22.62 +/- 0.75 0.000% * 0.0308% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 25.92 +/- 0.83 0.000% * 0.0670% (0.98 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 31.44 +/- 0.97 0.000% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 28.02 +/- 1.15 0.000% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 28.02 +/- 2.76 0.000% * 0.0107% (0.16 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 32.05 +/- 2.77 0.000% * 0.0233% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 33.81 +/- 0.73 0.000% * 0.0333% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 30.30 +/- 0.60 0.000% * 0.0153% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 38.0: * O T HA GLU- 114 - QB GLU- 114 2.24 +/- 0.11 97.759% * 59.0968% (0.97 10.00 3.00 38.29) = 98.460% kept T HA LEU 115 - QB GLU- 114 4.45 +/- 0.34 2.225% * 40.5940% (0.66 10.00 4.90 16.49) = 1.540% kept T HA ARG+ 54 - QB GLU- 114 13.48 +/- 0.81 0.002% * 0.1035% (0.17 10.00 0.02 0.02) = 0.000% HA CYS 53 - QB GLU- 114 10.44 +/- 0.82 0.013% * 0.0117% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 19.51 +/- 1.01 0.000% * 0.0570% (0.93 1.00 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 21.71 +/- 0.91 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 22.52 +/- 0.86 0.000% * 0.0382% (0.62 1.00 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 25.07 +/- 0.96 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1452 (2.00, 2.00, 29.90 ppm): 1 diagonal assignment: * QB GLU- 114 - QB GLU- 114 (0.93) kept Peak 1453 (2.31, 2.00, 29.90 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 3.58, residual support = 38.3: * O T QG GLU- 114 - QB GLU- 114 2.11 +/- 0.04 99.990% * 99.1187% (0.96 10.00 3.58 38.29) = 100.000% kept HG2 MET 92 - QB GLU- 114 11.43 +/- 1.21 0.005% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 11.17 +/- 1.01 0.005% * 0.0682% (0.66 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 21.51 +/- 0.96 0.000% * 0.0974% (0.95 1.00 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 28.85 +/- 0.95 0.000% * 0.4835% (0.47 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 27.69 +/- 0.91 0.000% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 28.44 +/- 2.68 0.000% * 0.0339% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 0.874, support = 3.83, residual support = 29.7: * O T HA GLU- 114 - QG GLU- 114 3.11 +/- 0.29 51.123% * 59.1519% (1.00 10.00 3.52 38.29) = 60.403% kept T HA LEU 115 - QG GLU- 114 3.63 +/- 1.22 48.789% * 40.6319% (0.69 10.00 4.32 16.49) = 39.597% kept HA CYS 53 - QG GLU- 114 9.48 +/- 0.98 0.072% * 0.0117% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 12.45 +/- 1.14 0.014% * 0.0104% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 19.28 +/- 0.78 0.001% * 0.0571% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 21.00 +/- 0.70 0.001% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 21.73 +/- 0.68 0.000% * 0.0383% (0.65 1.00 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.11 +/- 0.66 0.000% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.02 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.95, support = 3.53, residual support = 37.8: * O T QB GLU- 114 - QG GLU- 114 2.11 +/- 0.04 78.699% * 89.4913% (0.96 10.00 3.58 38.29) = 98.616% kept HB2 LYS+ 111 - QG GLU- 114 3.02 +/- 0.36 12.124% * 4.7576% (0.72 1.00 1.41 1.35) = 0.808% HB2 LEU 115 - QG GLU- 114 3.65 +/- 1.26 9.170% * 4.4881% (0.20 1.00 4.89 16.49) = 0.576% HG3 PRO 58 - QG GLU- 114 10.47 +/- 1.06 0.006% * 0.0206% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 18.35 +/- 1.93 0.000% * 0.0804% (0.87 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 26.35 +/- 0.64 0.000% * 0.8772% (0.94 10.00 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 18.54 +/- 0.83 0.000% * 0.0856% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 18.39 +/- 1.36 0.000% * 0.0743% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 19.82 +/- 0.98 0.000% * 0.0743% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 18.96 +/- 1.31 0.000% * 0.0381% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 22.24 +/- 0.80 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 = 0.686, support = 5.66, residual support = 196.4: * O T HB2 LEU 115 - HA LEU 115 2.65 +/- 0.13 23.281% * 87.6530% (0.84 10.00 6.27 232.46) = 80.337% kept O T QB GLU- 114 - HA GLU- 114 2.24 +/- 0.11 61.394% * 7.4021% (0.07 10.00 3.00 38.29) = 17.891% kept O HB3 ARG+ 54 - HA ARG+ 54 2.91 +/- 0.19 13.704% * 3.2542% (0.13 1.00 4.76 160.93) = 1.756% kept T QB GLU- 114 - HA LEU 115 4.45 +/- 0.34 1.271% * 0.2705% (0.26 10.00 0.02 16.49) = 0.014% T HB2 LEU 115 - HA GLU- 114 5.62 +/- 0.08 0.247% * 0.2398% (0.23 10.00 0.02 16.49) = 0.002% HG3 PRO 58 - HA ARG+ 54 7.06 +/- 0.56 0.072% * 0.0490% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 10.98 +/- 0.63 0.005% * 0.4914% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 9.52 +/- 0.74 0.013% * 0.0875% (0.83 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 13.48 +/- 0.81 0.001% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 13.31 +/- 1.46 0.002% * 0.0702% (0.67 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 12.24 +/- 1.24 0.003% * 0.0259% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 12.89 +/- 0.71 0.002% * 0.0239% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 14.27 +/- 0.81 0.001% * 0.0461% (0.44 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 14.27 +/- 0.71 0.001% * 0.0244% (0.23 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 16.84 +/- 2.11 0.001% * 0.0393% (0.37 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 18.77 +/- 1.31 0.000% * 0.0394% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.27 +/- 0.67 0.000% * 0.0329% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 17.31 +/- 1.74 0.000% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 17.45 +/- 1.01 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 16.77 +/- 0.57 0.000% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 18.92 +/- 0.85 0.000% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 20.63 +/- 2.29 0.000% * 0.0108% (0.10 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 22.12 +/- 1.24 0.000% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.69 +/- 0.76 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1459 (1.48, 4.12, 59.41 ppm): 30 chemical-shift based assignments, quality = 0.421, support = 6.39, residual support = 232.5: O T HB3 LEU 115 - HA LEU 115 2.36 +/- 0.28 83.214% * 25.2077% (0.26 10.00 6.43 232.46) = 65.016% kept * O T HG LEU 115 - HA LEU 115 3.50 +/- 0.49 15.931% * 70.8443% (0.72 10.00 6.32 232.46) = 34.981% kept T HG LEU 115 - HA GLU- 114 6.49 +/- 0.69 0.229% * 0.1938% (0.20 10.00 0.02 16.49) = 0.001% T HB3 LEU 115 - HA GLU- 114 6.36 +/- 0.27 0.211% * 0.0690% (0.07 10.00 0.02 16.49) = 0.000% QB ALA 120 - HA LEU 115 7.47 +/- 0.11 0.075% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 11.22 +/- 0.60 0.007% * 0.3972% (0.41 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 115 7.07 +/- 0.31 0.107% * 0.0182% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 114 7.79 +/- 0.33 0.061% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 13.82 +/- 2.38 0.003% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 11.19 +/- 0.67 0.007% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 15.38 +/- 0.70 0.001% * 0.8095% (0.83 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 7.26 +/- 1.13 0.139% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 14.06 +/- 0.55 0.002% * 0.2521% (0.26 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 11.92 +/- 1.02 0.005% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.01 +/- 0.51 0.000% * 0.2786% (0.28 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 18.43 +/- 0.82 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 15.45 +/- 0.68 0.001% * 0.0495% (0.51 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 22.84 +/- 1.37 0.000% * 0.4539% (0.46 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 16.95 +/- 0.72 0.001% * 0.0690% (0.07 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 20.36 +/- 1.09 0.000% * 0.1883% (0.19 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 14.60 +/- 1.19 0.001% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 17.09 +/- 0.32 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 15.03 +/- 1.76 0.001% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 21.91 +/- 1.14 0.000% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 16.91 +/- 0.79 0.001% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 22.33 +/- 0.62 0.000% * 0.0762% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 17.49 +/- 2.74 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 19.75 +/- 0.75 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 19.73 +/- 0.78 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 19.11 +/- 1.22 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.827, support = 6.24, residual support = 229.4: * T QD1 LEU 115 - HA LEU 115 4.00 +/- 0.18 92.827% * 78.0672% (0.84 10.00 6.27 232.46) = 98.570% kept T QD1 LEU 115 - HA GLU- 114 6.64 +/- 0.40 4.879% * 21.3596% (0.23 10.00 4.33 16.49) = 1.418% kept T QD1 LEU 115 - HA ARG+ 54 7.65 +/- 0.52 2.116% * 0.4377% (0.47 10.00 0.02 0.02) = 0.013% QG1 VAL 75 - HA ARG+ 54 12.77 +/- 1.13 0.112% * 0.0414% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA LEU 115 14.45 +/- 0.96 0.048% * 0.0738% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 17.08 +/- 1.02 0.017% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.24 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.52, residual support = 232.4: * T QD2 LEU 115 - HA LEU 115 3.16 +/- 0.24 87.081% * 98.3778% (0.81 10.00 7.52 232.46) = 99.982% kept T QD2 LEU 115 - HA GLU- 114 5.98 +/- 0.41 2.534% * 0.2692% (0.22 10.00 0.02 16.49) = 0.008% QD1 LEU 63 - HA LEU 115 5.01 +/- 0.48 6.508% * 0.0964% (0.79 1.00 0.02 0.02) = 0.007% QD2 LEU 63 - HA LEU 115 5.84 +/- 0.60 3.215% * 0.0383% (0.31 1.00 0.02 0.02) = 0.001% T QD2 LEU 115 - HA ARG+ 54 9.61 +/- 0.31 0.116% * 0.5516% (0.45 10.00 0.02 0.02) = 0.001% QD1 LEU 63 - HA GLU- 114 8.71 +/- 0.57 0.221% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 11.09 +/- 0.87 0.053% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.85 +/- 0.36 0.033% * 0.0779% (0.64 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 9.22 +/- 0.72 0.169% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 15.47 +/- 0.63 0.007% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 12.78 +/- 0.98 0.022% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 13.13 +/- 0.56 0.017% * 0.0213% (0.17 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 16.21 +/- 0.81 0.005% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 16.46 +/- 1.07 0.005% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 18.69 +/- 0.77 0.002% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 17.73 +/- 0.69 0.003% * 0.0315% (0.26 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 17.38 +/- 1.08 0.004% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 18.64 +/- 0.74 0.002% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 20.47 +/- 0.77 0.001% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 21.37 +/- 0.95 0.001% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 20.06 +/- 0.72 0.001% * 0.0086% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 1 structures by 0.21 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.27, residual support = 232.4: * O T HA LEU 115 - HB2 LEU 115 2.65 +/- 0.13 98.828% * 98.0930% (0.84 10.00 6.27 232.46) = 99.995% kept T HA GLU- 114 - HB2 LEU 115 5.62 +/- 0.08 1.148% * 0.4006% (0.34 10.00 0.02 16.49) = 0.005% T HA ARG+ 54 - HB2 LEU 115 10.98 +/- 0.63 0.021% * 1.0841% (0.92 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 18.00 +/- 0.43 0.001% * 0.0981% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 22.88 +/- 0.77 0.000% * 0.0807% (0.69 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 24.07 +/- 0.68 0.000% * 0.1019% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 22.89 +/- 1.30 0.000% * 0.0572% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 22.61 +/- 0.98 0.000% * 0.0483% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 29.16 +/- 0.78 0.000% * 0.0362% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.426, support = 6.18, residual support = 232.5: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 91.334% * 25.8976% (0.31 10.00 6.17 232.46) = 78.966% kept * O T HG LEU 115 - HB2 LEU 115 2.64 +/- 0.21 8.657% * 72.7830% (0.87 10.00 6.22 232.46) = 21.034% kept QB ALA 120 - HB2 LEU 115 9.08 +/- 0.18 0.005% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 17.39 +/- 0.84 0.000% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 9.57 +/- 0.33 0.004% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 16.08 +/- 0.67 0.000% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 15.13 +/- 0.79 0.000% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 15.56 +/- 2.12 0.000% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 14.93 +/- 1.05 0.000% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 19.15 +/- 0.57 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 2.28 +/- 0.11 99.998% * 99.9055% (1.00 10.00 6.00 232.46) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 14.26 +/- 0.92 0.002% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 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 3.03 +/- 0.32 97.288% * 99.5578% (0.97 10.00 7.24 232.46) = 99.998% kept QD1 LEU 63 - HB2 LEU 115 6.13 +/- 0.60 1.982% * 0.0976% (0.95 1.00 0.02 0.02) = 0.002% QD2 LEU 63 - HB2 LEU 115 7.32 +/- 0.69 0.707% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 13.87 +/- 0.46 0.013% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 16.06 +/- 0.73 0.005% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 18.60 +/- 0.77 0.002% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 17.92 +/- 0.85 0.003% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1467 (4.12, 1.48, 26.92 ppm): 18 chemical-shift based assignments, quality = 0.717, support = 6.27, residual support = 228.8: * O T HA LEU 115 - HG LEU 115 3.50 +/- 0.49 94.638% * 69.7478% (0.72 10.00 6.32 232.46) = 98.307% kept T HA GLU- 114 - HG LEU 115 6.49 +/- 0.69 3.987% * 28.4836% (0.30 10.00 3.77 16.49) = 1.691% kept T HA ARG+ 54 - HG LEU 115 11.22 +/- 0.60 0.112% * 0.7708% (0.80 10.00 0.02 0.02) = 0.001% HA ALA 34 - HG LEU 40 8.41 +/- 0.65 0.729% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 14.06 +/- 0.55 0.031% * 0.2369% (0.25 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 9.97 +/- 1.41 0.352% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 13.10 +/- 1.82 0.065% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 16.95 +/- 0.72 0.009% * 0.0967% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 14.25 +/- 1.21 0.032% * 0.0246% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 17.03 +/- 0.81 0.008% * 0.0697% (0.72 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 21.91 +/- 1.14 0.002% * 0.2618% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 13.98 +/- 0.55 0.030% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 23.12 +/- 1.20 0.001% * 0.0574% (0.60 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 25.00 +/- 1.04 0.001% * 0.0724% (0.75 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 23.82 +/- 1.32 0.001% * 0.0406% (0.42 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 24.21 +/- 1.11 0.001% * 0.0343% (0.36 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 22.80 +/- 1.24 0.002% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 29.50 +/- 1.18 0.000% * 0.0258% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.22, residual support = 232.5: * O T HB2 LEU 115 - HG LEU 115 2.64 +/- 0.21 98.338% * 98.2266% (0.87 10.00 6.22 232.46) = 99.998% kept T HB2 LEU 67 - HG LEU 40 8.02 +/- 2.05 0.333% * 0.2671% (0.24 10.00 0.02 0.02) = 0.001% HG3 PRO 58 - HG LEU 115 6.79 +/- 0.66 0.440% * 0.0980% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 115 6.05 +/- 0.69 0.815% * 0.0303% (0.27 1.00 0.02 16.49) = 0.000% T HB2 LEU 67 - HG LEU 115 14.21 +/- 1.84 0.008% * 0.7865% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 16.08 +/- 0.67 0.002% * 0.3336% (0.29 10.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 14.04 +/- 1.11 0.006% * 0.0517% (0.46 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 11.67 +/- 1.67 0.022% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 12.23 +/- 0.78 0.011% * 0.0273% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 13.66 +/- 1.81 0.009% * 0.0176% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 12.53 +/- 0.98 0.010% * 0.0125% (0.11 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 17.32 +/- 1.63 0.002% * 0.0440% (0.39 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 18.85 +/- 1.16 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 15.01 +/- 0.87 0.003% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 19.73 +/- 0.69 0.001% * 0.0333% (0.29 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 24.18 +/- 0.98 0.000% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.04 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 = 6.05, residual support = 232.5: * O T QD1 LEU 115 - HG LEU 115 2.11 +/- 0.02 99.996% * 99.5358% (0.87 10.00 6.05 232.46) = 100.000% kept T QD1 LEU 115 - HG LEU 40 14.25 +/- 0.44 0.001% * 0.3381% (0.29 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 115 15.34 +/- 1.00 0.001% * 0.0942% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 13.35 +/- 1.49 0.002% * 0.0320% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.38 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 = 7.26, residual support = 232.5: * O T QD2 LEU 115 - HG LEU 115 2.09 +/- 0.01 95.890% * 99.0740% (0.84 10.00 7.26 232.46) = 99.998% kept QD1 LEU 104 - HG LEU 40 4.22 +/- 0.82 3.314% * 0.0266% (0.23 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HG LEU 115 6.11 +/- 1.25 0.452% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 115 6.98 +/- 1.29 0.195% * 0.0385% (0.33 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 7.76 +/- 0.93 0.058% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 7.29 +/- 0.80 0.069% * 0.0131% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 9.13 +/- 1.01 0.018% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 13.37 +/- 0.79 0.002% * 0.3365% (0.28 10.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 14.20 +/- 0.78 0.001% * 0.0785% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 16.61 +/- 1.10 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 15.57 +/- 1.17 0.001% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 19.59 +/- 1.16 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 13.99 +/- 1.33 0.001% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 19.06 +/- 0.72 0.000% * 0.0317% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 0.825, support = 6.23, residual support = 227.9: * T HA LEU 115 - QD1 LEU 115 4.00 +/- 0.18 92.938% * 70.2377% (0.84 10.00 6.27 232.46) = 97.874% kept T HA GLU- 114 - QD1 LEU 115 6.64 +/- 0.40 4.885% * 28.6837% (0.34 10.00 4.33 16.49) = 2.101% kept T HA ARG+ 54 - QD1 LEU 115 7.65 +/- 0.52 2.119% * 0.7762% (0.92 10.00 0.02 0.02) = 0.025% HA ALA 124 - QD1 LEU 115 15.46 +/- 0.43 0.029% * 0.0702% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 19.47 +/- 0.49 0.007% * 0.0578% (0.69 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 20.53 +/- 0.43 0.005% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 19.26 +/- 0.91 0.008% * 0.0346% (0.41 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 20.45 +/- 1.14 0.006% * 0.0409% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 24.83 +/- 0.47 0.002% * 0.0260% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.46 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 = 232.4: * O T HB2 LEU 115 - QD1 LEU 115 2.28 +/- 0.11 93.586% * 99.6279% (1.00 10.00 6.00 232.46) = 99.993% kept HG3 PRO 58 - QD1 LEU 115 4.16 +/- 0.78 5.960% * 0.0994% (1.00 1.00 0.02 0.02) = 0.006% QB GLU- 114 - QD1 LEU 115 5.73 +/- 0.46 0.400% * 0.0307% (0.31 1.00 0.02 16.49) = 0.000% HB3 ARG+ 54 - QD1 LEU 115 8.49 +/- 0.48 0.037% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 10.89 +/- 0.54 0.009% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 12.20 +/- 1.06 0.005% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 14.84 +/- 1.26 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 15.14 +/- 0.54 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1474 (1.48, 0.43, 25.13 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 6.07, residual support = 232.5: * O T HG LEU 115 - QD1 LEU 115 2.11 +/- 0.02 71.088% * 72.7830% (0.87 10.00 6.05 232.46) = 87.374% kept O T HB3 LEU 115 - QD1 LEU 115 2.48 +/- 0.20 28.871% * 25.8976% (0.31 10.00 6.17 232.46) = 12.626% kept QB ALA 120 - QD1 LEU 115 8.16 +/- 0.36 0.023% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 15.16 +/- 0.61 0.001% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 14.25 +/- 0.44 0.001% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 9.49 +/- 0.21 0.009% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 12.00 +/- 0.56 0.002% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 11.14 +/- 1.07 0.004% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 13.04 +/- 1.71 0.002% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 15.80 +/- 0.46 0.000% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 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 2.03 +/- 0.06 99.344% * 99.5578% (0.97 10.00 7.24 232.46) = 99.999% kept QD1 LEU 63 - QD1 LEU 115 5.28 +/- 0.72 0.475% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 115 6.35 +/- 0.71 0.177% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.68 +/- 0.35 0.002% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 13.52 +/- 0.53 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 15.66 +/- 0.58 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 15.41 +/- 0.56 0.001% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 7.52, residual support = 232.4: * T HA LEU 115 - QD2 LEU 115 3.16 +/- 0.24 96.955% * 98.0930% (0.81 10.00 7.52 232.46) = 99.986% kept T HA GLU- 114 - QD2 LEU 115 5.98 +/- 0.41 2.888% * 0.4006% (0.33 10.00 0.02 16.49) = 0.012% T HA ARG+ 54 - QD2 LEU 115 9.61 +/- 0.31 0.132% * 1.0841% (0.89 10.00 0.02 0.02) = 0.002% HA ALA 124 - QD2 LEU 115 13.30 +/- 0.46 0.018% * 0.0981% (0.81 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 18.98 +/- 0.89 0.002% * 0.0807% (0.66 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 20.99 +/- 0.73 0.001% * 0.1019% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 19.98 +/- 1.02 0.002% * 0.0572% (0.47 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 20.89 +/- 0.89 0.001% * 0.0483% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 24.33 +/- 0.89 0.000% * 0.0362% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 1 structures by 0.22 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 232.4: * O T HB2 LEU 115 - QD2 LEU 115 3.03 +/- 0.32 90.943% * 99.6279% (0.97 10.00 7.24 232.46) = 99.992% kept HG3 PRO 58 - QD2 LEU 115 5.12 +/- 0.64 6.985% * 0.0994% (0.96 1.00 0.02 0.02) = 0.008% QB GLU- 114 - QD2 LEU 115 5.84 +/- 0.40 1.888% * 0.0307% (0.30 1.00 0.02 16.49) = 0.001% HB2 LEU 67 - QD2 LEU 115 11.15 +/- 0.97 0.054% * 0.0798% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 11.35 +/- 0.74 0.044% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 10.58 +/- 0.23 0.058% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 13.47 +/- 1.75 0.022% * 0.0447% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 15.45 +/- 0.79 0.007% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.763, support = 7.27, residual support = 232.5: * O T HG LEU 115 - QD2 LEU 115 2.09 +/- 0.01 68.886% * 72.7830% (0.84 10.00 7.26 232.46) = 86.211% kept O T HB3 LEU 115 - QD2 LEU 115 2.47 +/- 0.37 30.964% * 25.8976% (0.30 10.00 7.37 232.46) = 13.789% kept QB ALA 120 - QD2 LEU 115 6.16 +/- 0.22 0.108% * 0.0728% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 14.20 +/- 0.91 0.001% * 0.8316% (0.96 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 115 7.61 +/- 0.37 0.031% * 0.0187% (0.21 1.00 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 13.37 +/- 0.79 0.001% * 0.2590% (0.30 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.62 +/- 1.22 0.005% * 0.0233% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 11.72 +/- 1.64 0.003% * 0.0345% (0.40 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 13.01 +/- 0.68 0.001% * 0.0509% (0.59 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 16.45 +/- 0.60 0.000% * 0.0286% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.43, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 232.5: * O T QD1 LEU 115 - QD2 LEU 115 2.03 +/- 0.06 99.999% * 99.9055% (0.97 10.00 7.24 232.46) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 13.19 +/- 0.89 0.001% * 0.0945% (0.91 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.59, 0.59, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 115 - QD2 LEU 115 (0.93) kept Peak 1482 (4.01, 4.01, 60.31 ppm): 1 diagonal assignment: * HA GLN 116 - HA GLN 116 (1.00) kept Peak 1483 (2.37, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 123.4: * O T HB2 GLN 116 - HA GLN 116 2.93 +/- 0.09 99.545% * 98.6426% (1.00 10.00 5.31 123.42) = 100.000% kept HB2 PRO 58 - HA GLN 116 7.35 +/- 0.59 0.446% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 14.22 +/- 0.49 0.008% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 24.66 +/- 0.64 0.000% * 0.9669% (0.98 10.00 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 26.78 +/- 0.88 0.000% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 24.83 +/- 1.00 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.14 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.22, residual support = 123.4: * O T HG2 GLN 116 - HA GLN 116 2.39 +/- 0.39 99.979% * 99.8732% (1.00 10.00 5.22 123.42) = 100.000% kept HB3 PHE 95 - HA GLN 116 10.83 +/- 0.39 0.021% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 32.85 +/- 0.59 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.03 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 123.4: * O T HA GLN 116 - HB2 GLN 116 2.93 +/- 0.09 99.996% * 98.1197% (1.00 10.00 5.31 123.42) = 100.000% kept HA VAL 70 - HB2 GLN 116 20.18 +/- 0.84 0.001% * 0.0981% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 19.12 +/- 0.68 0.001% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 30.25 +/- 0.78 0.000% * 0.8511% (0.87 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 31.84 +/- 0.69 0.000% * 0.7125% (0.73 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 20.65 +/- 0.80 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 23.20 +/- 0.90 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 28.14 +/- 0.86 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 31.24 +/- 0.67 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 5.79, residual support = 123.4: * O T HG2 GLN 116 - HB2 GLN 116 2.72 +/- 0.13 99.987% * 99.8732% (1.00 10.00 5.79 123.42) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 12.31 +/- 0.37 0.013% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 34.63 +/- 0.58 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.22 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.22, residual support = 123.4: * O T HA GLN 116 - HG2 GLN 116 2.39 +/- 0.39 99.998% * 99.5202% (1.00 10.00 5.22 123.42) = 100.000% kept HA VAL 70 - HG2 GLN 116 19.44 +/- 0.72 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 17.88 +/- 0.71 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 19.15 +/- 0.74 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 22.64 +/- 1.29 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 29.51 +/- 0.67 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 27.36 +/- 0.79 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 31.18 +/- 0.60 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 31.19 +/- 1.02 0.000% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.79, residual support = 123.4: * O T HB2 GLN 116 - HG2 GLN 116 2.72 +/- 0.13 99.607% * 99.6852% (1.00 10.00 5.79 123.42) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 7.09 +/- 1.03 0.390% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 16.12 +/- 0.60 0.003% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 26.63 +/- 0.84 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 25.36 +/- 1.34 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 28.21 +/- 0.81 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.23 A, kept. Peak 1490 (2.54, 2.54, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 116 - HG2 GLN 116 (1.00) kept Peak 1491 (4.24, 4.24, 61.69 ppm): 1 diagonal assignment: * HA SER 117 - HA SER 117 (1.00) kept Peak 1492 (3.93, 4.24, 61.69 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 1.69, residual support = 16.7: * O T QB SER 117 - HA SER 117 2.45 +/- 0.09 99.222% * 97.7198% (1.00 10.00 1.69 16.72) = 99.999% kept HA LYS+ 121 - HA SER 117 6.63 +/- 0.33 0.280% * 0.0964% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 117 5.96 +/- 0.11 0.493% * 0.0475% (0.41 1.00 0.02 5.58) = 0.000% HA PHE 60 - HA SER 117 13.01 +/- 0.32 0.005% * 0.0700% (0.61 1.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 22.21 +/- 0.49 0.000% * 1.0353% (0.90 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 17.09 +/- 0.36 0.001% * 0.0882% (0.76 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 25.20 +/- 0.41 0.000% * 0.7468% (0.65 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 26.86 +/- 0.35 0.000% * 0.1781% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 21.56 +/- 0.79 0.000% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1493 (4.24, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 1.69, residual support = 16.7: * O T HA SER 117 - QB SER 117 2.45 +/- 0.09 99.938% * 98.9722% (1.00 10.00 1.69 16.72) = 100.000% kept T HA1 GLY 51 - QB SER 48 9.02 +/- 0.73 0.047% * 0.0469% (0.04 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 13.59 +/- 0.53 0.004% * 0.0662% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.15 +/- 0.32 0.003% * 0.0439% (0.38 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 18.83 +/- 0.74 0.001% * 0.1804% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 13.21 +/- 0.44 0.004% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 15.06 +/- 0.59 0.002% * 0.0144% (0.12 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 16.44 +/- 0.70 0.001% * 0.0243% (0.21 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 25.20 +/- 0.41 0.000% * 0.3041% (0.26 10.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 26.86 +/- 0.35 0.000% * 0.1804% (0.15 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 20.03 +/- 1.20 0.000% * 0.0278% (0.02 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 27.07 +/- 0.60 0.000% * 0.0936% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 20.78 +/- 0.40 0.000% * 0.0172% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 20.33 +/- 0.71 0.000% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 25.82 +/- 0.48 0.000% * 0.0102% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1494 (3.93, 3.93, 63.04 ppm): 3 diagonal assignments: * QB SER 117 - QB SER 117 (1.00) kept QB SER 48 - QB SER 48 (0.17) kept QB SER 85 - QB SER 85 (0.02) kept Peak 1497 (3.69, 3.69, 66.88 ppm): 1 diagonal assignment: * HA ILE 119 - HA ILE 119 (1.00) kept Peak 1498 (2.03, 3.69, 66.88 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.5, residual support = 251.7: * O T HB ILE 119 - HA ILE 119 2.99 +/- 0.06 99.915% * 99.2403% (0.87 10.00 6.50 251.71) = 100.000% kept HB3 PRO 68 - HA ILE 119 12.90 +/- 1.65 0.028% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 119 11.99 +/- 0.45 0.025% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 14.16 +/- 0.30 0.009% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 15.45 +/- 0.85 0.006% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 14.65 +/- 0.39 0.007% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 16.14 +/- 0.83 0.004% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 17.24 +/- 0.74 0.003% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 19.61 +/- 0.84 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 20.77 +/- 0.60 0.001% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 21.72 +/- 0.82 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 28.71 +/- 0.95 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 6.82, residual support = 251.7: * O T QG2 ILE 119 - HA ILE 119 2.55 +/- 0.19 99.110% * 99.7168% (1.00 10.00 6.82 251.71) = 100.000% kept QD1 LEU 67 - HA ILE 119 6.86 +/- 2.38 0.837% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA ILE 119 10.17 +/- 0.74 0.031% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 13.52 +/- 0.63 0.005% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 13.96 +/- 0.71 0.004% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 11.84 +/- 0.44 0.011% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 16.26 +/- 0.80 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.01 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.27, residual support = 251.7: * O T HG12 ILE 119 - HA ILE 119 3.18 +/- 0.61 99.321% * 99.4466% (1.00 10.00 6.27 251.71) = 100.000% kept HB2 ASP- 105 - HA ILE 119 8.04 +/- 0.31 0.564% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 12.02 +/- 0.81 0.057% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 12.81 +/- 0.71 0.037% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 15.94 +/- 1.09 0.011% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 18.63 +/- 1.08 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 19.18 +/- 1.76 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 21.42 +/- 0.63 0.002% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 25.65 +/- 1.05 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 22.30 +/- 0.87 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 25.28 +/- 2.37 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 1501 (1.12, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 251.7: * O T HG13 ILE 119 - HA ILE 119 2.47 +/- 0.21 98.794% * 99.6771% (1.00 10.00 5.90 251.71) = 100.000% kept QG1 VAL 107 - HA ILE 119 5.70 +/- 0.26 0.792% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ILE 119 7.37 +/- 0.34 0.173% * 0.0308% (0.31 1.00 0.02 0.56) = 0.000% QG2 VAL 107 - HA ILE 119 7.08 +/- 0.29 0.205% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ILE 119 10.49 +/- 1.38 0.035% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 17.06 +/- 0.67 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 20.51 +/- 1.32 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 21.89 +/- 1.69 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.9, residual support = 251.7: * T QD1 ILE 119 - HA ILE 119 3.36 +/- 0.19 99.844% * 99.2846% (0.97 10.00 5.90 251.71) = 100.000% kept HB2 LEU 104 - HA ILE 119 10.89 +/- 0.38 0.095% * 0.0747% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA ILE 119 11.76 +/- 0.37 0.058% * 0.0582% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 75 - HA ILE 119 18.52 +/- 0.98 0.004% * 0.5824% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.19 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.48, residual support = 247.3: * O T HA ILE 119 - HB ILE 119 2.99 +/- 0.06 97.898% * 50.8167% (0.87 10.00 6.50 251.71) = 97.976% kept T HA THR 118 - HB ILE 119 5.67 +/- 0.11 2.096% * 49.0416% (0.84 10.00 5.28 35.75) = 2.024% kept HA2 GLY 109 - HB ILE 119 15.58 +/- 0.91 0.005% * 0.0369% (0.63 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 24.12 +/- 0.99 0.000% * 0.0504% (0.86 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 23.78 +/- 0.49 0.000% * 0.0456% (0.78 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 21.53 +/- 0.43 0.001% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 99.962% * 99.7168% (0.87 10.00 6.31 251.71) = 100.000% kept QD1 LEU 67 - HB ILE 119 9.12 +/- 2.17 0.032% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 15.34 +/- 0.60 0.001% * 0.0943% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 16.22 +/- 0.72 0.001% * 0.0865% (0.75 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 12.57 +/- 0.75 0.003% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 13.61 +/- 0.45 0.001% * 0.0277% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 17.70 +/- 0.83 0.000% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1506 (2.26, 2.03, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 5.76, residual support = 251.7: * O T HG12 ILE 119 - HB ILE 119 2.35 +/- 0.19 99.972% * 99.4466% (0.87 10.00 5.76 251.71) = 100.000% kept HB2 ASP- 105 - HB ILE 119 9.90 +/- 0.37 0.022% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 14.35 +/- 0.84 0.002% * 0.0760% (0.66 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 14.68 +/- 0.74 0.002% * 0.0643% (0.56 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 18.83 +/- 1.45 0.001% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 17.96 +/- 1.04 0.001% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 20.88 +/- 1.80 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 22.46 +/- 0.81 0.000% * 0.0831% (0.72 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 28.24 +/- 1.01 0.000% * 0.0796% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 23.69 +/- 0.81 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 26.90 +/- 2.55 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 2.93 +/- 0.05 98.083% * 99.4020% (0.87 10.00 5.44 251.71) = 99.998% kept T QG1 VAL 107 - HB ILE 119 6.48 +/- 0.44 0.960% * 0.1534% (0.13 10.00 0.02 0.02) = 0.002% T QG2 VAL 107 - HB ILE 119 7.48 +/- 0.44 0.393% * 0.1534% (0.13 10.00 0.02 0.02) = 0.001% HD3 LYS+ 112 - HB ILE 119 8.36 +/- 1.51 0.401% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.56 +/- 0.17 0.161% * 0.0307% (0.27 1.00 0.02 0.56) = 0.000% QB ALA 20 - HB ILE 119 18.46 +/- 0.69 0.002% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 23.32 +/- 1.26 0.000% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 23.74 +/- 1.63 0.000% * 0.0409% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 2.62 +/- 0.32 99.984% * 99.2846% (0.84 10.00 5.44 251.71) = 100.000% kept T QG2 VAL 108 - HB ILE 119 12.59 +/- 0.60 0.009% * 0.5824% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 13.39 +/- 0.46 0.006% * 0.0747% (0.63 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 20.46 +/- 0.95 0.001% * 0.0582% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.01 A, kept. Peak 1509 (3.69, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 6.78, residual support = 250.0: * O T HA ILE 119 - QG2 ILE 119 2.55 +/- 0.19 99.286% * 50.8167% (1.00 10.00 6.82 251.71) = 99.316% kept T HA THR 118 - QG2 ILE 119 6.00 +/- 0.16 0.709% * 49.0416% (0.97 10.00 5.10 35.75) = 0.684% HA2 GLY 109 - QG2 ILE 119 14.31 +/- 0.61 0.004% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 20.75 +/- 0.88 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 20.33 +/- 0.67 0.000% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 17.78 +/- 0.67 0.001% * 0.0089% (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 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 99.974% * 99.2403% (0.87 10.00 6.31 251.71) = 100.000% kept HB3 PRO 68 - QG2 ILE 119 10.73 +/- 1.54 0.011% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 119 10.87 +/- 0.40 0.006% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 12.89 +/- 1.14 0.002% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 13.80 +/- 0.24 0.001% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 14.08 +/- 0.67 0.001% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 13.74 +/- 1.11 0.002% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 13.31 +/- 0.47 0.002% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 17.79 +/- 0.91 0.000% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 19.41 +/- 0.94 0.000% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 19.34 +/- 0.62 0.000% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 25.46 +/- 0.95 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 6.08, residual support = 251.7: * O T HG12 ILE 119 - QG2 ILE 119 3.10 +/- 0.07 99.725% * 99.4466% (1.00 10.00 6.08 251.71) = 100.000% kept HB2 ASP- 105 - QG2 ILE 119 9.16 +/- 0.27 0.154% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 ILE 119 11.06 +/- 0.99 0.058% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 12.10 +/- 0.81 0.031% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 13.71 +/- 1.12 0.015% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 16.11 +/- 1.63 0.007% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 16.76 +/- 0.89 0.004% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 19.45 +/- 0.45 0.002% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 22.86 +/- 1.08 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 19.71 +/- 1.07 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 21.05 +/- 2.08 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 2.74 +/- 0.26 98.572% * 99.6771% (1.00 10.00 5.75 251.71) = 100.000% kept HD3 LYS+ 112 - QG2 ILE 119 7.95 +/- 1.33 0.256% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 ILE 119 6.47 +/- 0.18 0.641% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.81 +/- 0.24 0.195% * 0.0308% (0.31 1.00 0.02 0.56) = 0.000% QG2 VAL 107 - QG2 ILE 119 7.27 +/- 0.22 0.329% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 ILE 119 14.77 +/- 0.81 0.005% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 19.05 +/- 1.18 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 19.72 +/- 1.33 0.001% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.03 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 1.87 +/- 0.30 99.994% * 99.8078% (0.97 10.00 5.75 251.71) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 11.45 +/- 0.37 0.003% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 11.49 +/- 0.26 0.003% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 17.06 +/- 0.95 0.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 6.23, residual support = 244.6: * O T HA ILE 119 - HG12 ILE 119 3.18 +/- 0.61 96.576% * 50.8167% (1.00 10.00 6.27 251.71) = 96.715% kept T HA THR 118 - HG12 ILE 119 5.95 +/- 0.18 3.399% * 49.0416% (0.97 10.00 5.06 35.75) = 3.285% kept HA2 GLY 109 - HG12 ILE 119 14.01 +/- 0.60 0.020% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 22.22 +/- 1.06 0.001% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 22.07 +/- 0.47 0.001% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 19.77 +/- 0.69 0.002% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.03 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.76, residual support = 251.7: * O T HB ILE 119 - HG12 ILE 119 2.35 +/- 0.19 99.968% * 98.6651% (0.87 10.00 5.76 251.71) = 100.000% kept T HB2 ARG+ 54 - HG12 ILE 119 14.91 +/- 0.74 0.002% * 0.6440% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 119 9.96 +/- 1.12 0.018% * 0.0554% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 14.93 +/- 1.79 0.003% * 0.0911% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 13.62 +/- 0.38 0.003% * 0.0736% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 13.39 +/- 0.43 0.003% * 0.0316% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 15.90 +/- 1.08 0.002% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 17.59 +/- 0.99 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 21.10 +/- 1.23 0.000% * 0.0987% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 23.05 +/- 1.12 0.000% * 0.1137% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 23.43 +/- 0.97 0.000% * 0.1050% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 29.63 +/- 1.20 0.000% * 0.0284% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.96, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 251.7: * O T QG2 ILE 119 - HG12 ILE 119 3.10 +/- 0.07 99.495% * 99.7168% (1.00 10.00 6.08 251.71) = 100.000% kept QD1 LEU 67 - HG12 ILE 119 8.93 +/- 1.96 0.431% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 14.59 +/- 0.64 0.010% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 15.56 +/- 1.07 0.007% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 12.31 +/- 1.02 0.031% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 13.11 +/- 0.49 0.018% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 15.91 +/- 1.09 0.006% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.19 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 = 5.32, residual support = 251.7: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.802% * 99.6771% (1.00 10.00 5.32 251.71) = 100.000% kept QG1 VAL 107 - HG12 ILE 119 5.52 +/- 0.28 0.108% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG12 ILE 119 7.54 +/- 1.45 0.028% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 119 6.16 +/- 0.36 0.057% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.42 +/- 0.32 0.004% * 0.0308% (0.31 1.00 0.02 0.56) = 0.000% QB ALA 20 - HG12 ILE 119 17.13 +/- 0.92 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 22.30 +/- 1.52 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 22.40 +/- 1.75 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.52 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 = 5.32, residual support = 251.7: * O T QD1 ILE 119 - HG12 ILE 119 2.15 +/- 0.01 99.993% * 99.8078% (0.97 10.00 5.32 251.71) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 11.51 +/- 0.33 0.004% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 13.20 +/- 0.71 0.002% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 18.74 +/- 1.00 0.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.69 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 = 0.994, support = 5.86, residual support = 250.2: * O T HA ILE 119 - HG13 ILE 119 2.47 +/- 0.21 99.393% * 50.8167% (1.00 10.00 5.90 251.71) = 99.418% kept T HA THR 118 - HG13 ILE 119 5.94 +/- 0.81 0.603% * 49.0416% (0.97 10.00 4.61 35.75) = 0.582% HA2 GLY 109 - HG13 ILE 119 14.41 +/- 1.00 0.003% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 21.65 +/- 1.07 0.000% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 22.40 +/- 1.29 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 19.09 +/- 0.65 0.000% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 2.93 +/- 0.05 99.898% * 99.2403% (0.87 10.00 5.44 251.71) = 100.000% kept HB2 LYS+ 111 - HG13 ILE 119 10.83 +/- 1.33 0.048% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 119 13.81 +/- 1.62 0.013% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 13.71 +/- 1.06 0.010% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 13.29 +/- 0.84 0.012% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 15.18 +/- 0.76 0.005% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 14.96 +/- 0.99 0.006% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 16.55 +/- 0.85 0.003% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 20.00 +/- 0.86 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 21.97 +/- 0.79 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 22.45 +/- 0.54 0.001% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 28.71 +/- 0.98 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.95 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 2.74 +/- 0.26 99.582% * 99.7168% (1.00 10.00 5.75 251.71) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 7.97 +/- 1.93 0.367% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 14.15 +/- 1.03 0.007% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 14.58 +/- 0.71 0.005% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 11.49 +/- 0.73 0.022% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 12.70 +/- 0.86 0.013% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 15.29 +/- 1.02 0.004% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.14 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.32, residual support = 251.7: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.992% * 99.4466% (1.00 10.00 5.32 251.71) = 100.000% kept HB2 ASP- 105 - HG13 ILE 119 9.09 +/- 0.88 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG13 ILE 119 12.08 +/- 0.94 0.001% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 12.25 +/- 0.84 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 16.32 +/- 1.07 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 17.33 +/- 1.05 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 19.19 +/- 1.89 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 20.78 +/- 0.83 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 25.94 +/- 1.12 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 21.33 +/- 1.17 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 25.37 +/- 2.70 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1525 (1.12, 1.12, 30.83 ppm): 1 diagonal assignment: * HG13 ILE 119 - HG13 ILE 119 (1.00) kept Peak 1526 (1.02, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 251.7: * O T QD1 ILE 119 - HG13 ILE 119 2.15 +/- 0.01 99.992% * 99.8078% (0.97 10.00 5.00 251.71) = 100.000% kept QG2 VAL 108 - HG13 ILE 119 11.49 +/- 0.87 0.005% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG13 ILE 119 12.49 +/- 0.54 0.003% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 18.07 +/- 1.13 0.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.961, support = 5.87, residual support = 250.6: * T HA ILE 119 - QD1 ILE 119 3.36 +/- 0.19 97.942% * 81.5034% (0.97 10.00 5.90 251.71) = 99.548% kept HA THR 118 - QD1 ILE 119 6.49 +/- 0.17 1.996% * 18.1408% (0.93 1.00 4.61 35.75) = 0.452% HA2 GLY 109 - QD1 ILE 119 12.24 +/- 0.57 0.046% * 0.0592% (0.70 1.00 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 16.07 +/- 0.38 0.008% * 0.1427% (0.17 10.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 18.21 +/- 0.86 0.004% * 0.0808% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 18.63 +/- 0.54 0.003% * 0.0731% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 2.62 +/- 0.32 99.839% * 98.5836% (0.84 10.00 5.44 251.71) = 100.000% kept T HB VAL 108 - QD1 ILE 119 12.28 +/- 0.28 0.011% * 0.7352% (0.62 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 119 9.22 +/- 0.32 0.065% * 0.0553% (0.47 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 11.67 +/- 1.00 0.019% * 0.0910% (0.77 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 11.54 +/- 0.66 0.017% * 0.0643% (0.55 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 10.94 +/- 0.30 0.023% * 0.0316% (0.27 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 11.97 +/- 0.81 0.015% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 13.82 +/- 0.83 0.006% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 17.20 +/- 0.58 0.002% * 0.0986% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 18.71 +/- 0.65 0.001% * 0.1137% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 20.11 +/- 0.45 0.001% * 0.1049% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 24.33 +/- 0.61 0.000% * 0.0283% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 251.7: * T QG2 ILE 119 - QD1 ILE 119 1.87 +/- 0.30 99.937% * 99.7168% (0.97 10.00 5.75 251.71) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 7.29 +/- 1.46 0.052% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 12.61 +/- 0.60 0.002% * 0.0865% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 12.94 +/- 0.52 0.001% * 0.0943% (0.91 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 10.71 +/- 0.55 0.005% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 12.48 +/- 0.64 0.002% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 11.85 +/- 0.35 0.002% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.32, residual support = 251.7: * O T HG12 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.960% * 99.4466% (0.97 10.00 5.32 251.71) = 100.000% kept HB3 PHE 72 - QD1 ILE 119 10.29 +/- 0.80 0.010% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 9.15 +/- 0.28 0.017% * 0.0307% (0.30 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QD1 ILE 119 10.45 +/- 0.61 0.008% * 0.0643% (0.62 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 13.71 +/- 0.91 0.002% * 0.0523% (0.51 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 14.49 +/- 1.08 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 15.78 +/- 1.46 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 17.74 +/- 0.52 0.000% * 0.0831% (0.81 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 22.10 +/- 0.81 0.000% * 0.0796% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 17.65 +/- 0.83 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 20.88 +/- 2.20 0.000% * 0.0153% (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 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 98.795% * 99.6771% (0.97 10.00 5.00 251.71) = 100.000% kept HD3 LYS+ 112 - QD1 ILE 119 6.09 +/- 1.37 0.548% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 ILE 119 5.54 +/- 0.23 0.351% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 ILE 119 5.73 +/- 0.25 0.288% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 9.25 +/- 0.17 0.016% * 0.0308% (0.30 1.00 0.02 0.56) = 0.000% QB ALA 20 - QD1 ILE 119 13.48 +/- 0.58 0.002% * 0.0685% (0.66 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 18.68 +/- 0.92 0.000% * 0.0995% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 18.58 +/- 1.18 0.000% * 0.0410% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 1.99, residual support = 11.5: * O T QB ALA 120 - HA ALA 120 2.11 +/- 0.00 99.800% * 99.2054% (0.95 10.00 1.99 11.48) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 6.18 +/- 0.36 0.168% * 0.1624% (0.15 10.00 0.02 1.27) = 0.000% HG LEU 115 - HA ALA 120 10.06 +/- 0.66 0.009% * 0.0996% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 120 11.02 +/- 2.74 0.011% * 0.0554% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.31 +/- 0.35 0.008% * 0.0433% (0.41 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 14.12 +/- 1.27 0.001% * 0.2083% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 14.37 +/- 1.19 0.001% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 13.90 +/- 1.19 0.001% * 0.0433% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 20.41 +/- 0.75 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 22.38 +/- 0.78 0.000% * 0.0262% (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 1535 (3.95, 1.48, 18.41 ppm): 10 chemical-shift based assignments, quality = 0.942, support = 1.98, residual support = 11.4: * O T HA ALA 120 - QB ALA 120 2.11 +/- 0.00 96.506% * 86.0036% (0.95 10.00 1.99 11.48) = 99.566% kept HA LYS+ 121 - QB ALA 120 3.83 +/- 0.02 2.674% * 13.5226% (0.72 1.00 4.10 1.27) = 0.434% QB SER 117 - QB ALA 120 4.71 +/- 0.21 0.818% * 0.0355% (0.39 1.00 0.02 5.58) = 0.000% HA LYS+ 65 - QB ALA 120 13.29 +/- 0.64 0.002% * 0.0660% (0.72 1.00 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 16.17 +/- 0.30 0.000% * 0.0721% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 16.48 +/- 0.68 0.000% * 0.0721% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 20.68 +/- 0.44 0.000% * 0.0593% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 22.67 +/- 0.32 0.000% * 0.0797% (0.87 1.00 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 23.91 +/- 0.33 0.000% * 0.0721% (0.79 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 19.21 +/- 0.51 0.000% * 0.0171% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1536 (1.48, 1.48, 18.41 ppm): 1 diagonal assignment: * QB ALA 120 - QB ALA 120 (0.89) kept Peak 1537 (3.94, 3.94, 58.66 ppm): 2 diagonal assignments: * HA LYS+ 121 - HA LYS+ 121 (1.00) kept HA LYS+ 65 - HA LYS+ 65 (0.02) kept Peak 1538 (1.66, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.963, support = 8.18, residual support = 313.0: * O T HB2 LYS+ 121 - HA LYS+ 121 2.91 +/- 0.04 59.133% * 91.1605% (1.00 10.00 8.32 319.14) = 96.065% kept T QD LYS+ 65 - HA LYS+ 65 3.20 +/- 0.49 38.568% * 5.7090% (0.06 10.00 4.75 163.36) = 3.924% kept T HB2 LEU 123 - HA LYS+ 121 5.11 +/- 0.44 2.247% * 0.2814% (0.31 10.00 0.02 2.47) = 0.011% T QD LYS+ 65 - HA LYS+ 121 15.78 +/- 0.71 0.002% * 0.9096% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 15.60 +/- 1.38 0.003% * 0.4796% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 18.96 +/- 1.26 0.001% * 0.8176% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.84 +/- 0.67 0.002% * 0.2535% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.37 +/- 0.76 0.003% * 0.0572% (0.06 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 13.74 +/- 0.91 0.005% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.42 +/- 0.12 0.002% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.84 +/- 0.51 0.023% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.67 +/- 0.97 0.001% * 0.0553% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.56 +/- 0.81 0.001% * 0.0513% (0.06 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 13.08 +/- 1.17 0.008% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.32 +/- 0.47 0.001% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 25.82 +/- 0.88 0.000% * 0.0894% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.72 +/- 1.29 0.000% * 0.0301% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.06 +/- 0.44 0.000% * 0.0159% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 18.71 +/- 0.96 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 22.95 +/- 0.54 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 319.1: * O T HG2 LYS+ 121 - HA LYS+ 121 2.17 +/- 0.36 99.920% * 99.6412% (1.00 10.00 7.36 319.14) = 100.000% kept QG2 VAL 107 - HA LYS+ 121 10.15 +/- 0.29 0.015% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 121 8.47 +/- 0.30 0.041% * 0.0308% (0.31 1.00 0.02 0.56) = 0.000% HG13 ILE 103 - HA LYS+ 121 14.44 +/- 0.88 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 17.15 +/- 1.31 0.001% * 0.0625% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 12.08 +/- 0.51 0.006% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 11.41 +/- 0.89 0.012% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 21.38 +/- 0.71 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 13.77 +/- 0.30 0.002% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 21.90 +/- 1.64 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 19.94 +/- 0.71 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 19.07 +/- 0.84 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.78, residual support = 319.1: * O T HG3 LYS+ 121 - HA LYS+ 121 3.39 +/- 0.19 98.204% * 99.4380% (1.00 10.00 6.78 319.14) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 6.98 +/- 0.11 1.368% * 0.0484% (0.49 1.00 0.02 2.47) = 0.001% T QD2 LEU 73 - HA LYS+ 121 16.02 +/- 1.14 0.010% * 0.3392% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 121 11.98 +/- 0.24 0.053% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.33 +/- 0.55 0.136% * 0.0213% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 9.94 +/- 0.80 0.185% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 17.30 +/- 1.08 0.007% * 0.0624% (0.06 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 13.10 +/- 0.33 0.031% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 22.05 +/- 1.31 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 18.24 +/- 0.87 0.004% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1541 (1.50, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.518, support = 7.64, residual support = 300.6: O T HB3 LYS+ 121 - HA LYS+ 121 2.70 +/- 0.23 43.781% * 21.3664% (0.31 10.00 8.25 319.14) = 53.830% kept * T HD2 LYS+ 121 - HA LYS+ 121 3.65 +/- 0.32 8.643% * 69.2258% (1.00 10.00 7.53 319.14) = 34.430% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.73 +/- 0.55 46.726% * 4.3065% (0.06 10.00 5.27 163.36) = 11.580% kept T QD LYS+ 66 - HA LYS+ 65 5.63 +/- 0.58 0.800% * 3.4792% (0.05 10.00 5.50 27.88) = 0.160% T QD LYS+ 66 - HA LYS+ 121 10.65 +/- 1.10 0.015% * 0.5543% (0.80 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 16.84 +/- 1.15 0.001% * 0.6861% (0.99 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.95 +/- 0.90 0.011% * 0.0214% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 12.55 +/- 1.24 0.005% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.43 +/- 1.67 0.001% * 0.0434% (0.06 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.10 +/- 0.90 0.000% * 0.1370% (0.20 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.31 +/- 0.49 0.002% * 0.0154% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.77 +/- 1.03 0.003% * 0.0086% (0.01 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.62 +/- 1.00 0.001% * 0.0134% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.54 +/- 0.63 0.005% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.02 +/- 0.79 0.000% * 0.0529% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.09 +/- 0.84 0.000% * 0.0668% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 14.98 +/- 0.61 0.002% * 0.0042% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.92 +/- 1.25 0.004% * 0.0008% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.97 +/- 1.06 0.001% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.62 +/- 0.46 0.000% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1542 (2.75, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 0.979, support = 6.66, residual support = 285.5: * QE LYS+ 121 - HA LYS+ 121 4.18 +/- 0.75 83.538% * 56.6131% (1.00 6.73 319.14) = 87.423% kept HB3 HIS 122 - HA LYS+ 121 5.77 +/- 0.13 15.772% * 43.1371% (0.84 6.14 51.32) = 12.577% kept HB3 HIS 122 - HA LYS+ 65 10.76 +/- 1.22 0.567% * 0.0088% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 16.03 +/- 1.88 0.078% * 0.0106% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 24.87 +/- 1.19 0.003% * 0.1155% (0.69 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 16.38 +/- 0.82 0.033% * 0.0073% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 27.28 +/- 1.15 0.001% * 0.0754% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 30.19 +/- 0.75 0.001% * 0.0259% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.21 +/- 0.54 0.004% * 0.0047% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 24.59 +/- 0.52 0.003% * 0.0016% (0.01 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.02 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 8.28, residual support = 317.7: * O T HA LYS+ 121 - HB2 LYS+ 121 2.91 +/- 0.04 95.099% * 81.9871% (1.00 10.00 8.32 319.14) = 99.544% kept HA ALA 120 - HB2 LYS+ 121 5.51 +/- 0.03 2.051% * 17.3344% (0.76 1.00 5.53 1.27) = 0.454% QB SER 117 - HB2 LYS+ 121 5.29 +/- 0.35 2.806% * 0.0685% (0.84 1.00 0.02 0.02) = 0.002% T HA LYS+ 65 - HB2 LYS+ 121 15.37 +/- 0.76 0.005% * 0.2797% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 LYS+ 121 10.98 +/- 0.29 0.033% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 15.13 +/- 0.51 0.005% * 0.0813% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 18.75 +/- 0.68 0.001% * 0.0337% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 23.41 +/- 0.51 0.000% * 0.0813% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 24.71 +/- 0.43 0.000% * 0.0776% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 24.34 +/- 0.53 0.000% * 0.0337% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 7.7, residual support = 319.1: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.97 +/- 0.05 98.710% * 99.7211% (1.00 10.00 7.70 319.14) = 99.999% kept QG2 VAL 107 - HB2 LYS+ 121 7.74 +/- 0.30 0.331% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LYS+ 121 6.58 +/- 0.56 0.940% * 0.0308% (0.31 1.00 0.02 0.56) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 12.79 +/- 0.73 0.017% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.71 +/- 0.67 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 20.60 +/- 1.44 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 319.1: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.76 +/- 0.07 99.751% * 99.0974% (1.00 10.00 7.13 319.14) = 99.999% kept T QD2 LEU 123 - HB2 LYS+ 121 7.86 +/- 0.18 0.190% * 0.4824% (0.49 10.00 0.02 2.47) = 0.001% QD1 ILE 56 - HB2 LYS+ 121 9.74 +/- 0.27 0.053% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HB2 LYS+ 121 14.64 +/- 1.19 0.005% * 0.3380% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 20.48 +/- 1.19 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.89 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 = 0.69, support = 8.3, residual support = 319.1: * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.07 +/- 0.09 27.506% * 74.7463% (1.00 10.00 7.84 319.14) = 55.145% kept O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 72.489% * 23.0703% (0.31 10.00 8.86 319.14) = 44.855% kept T QD LYS+ 66 - HB2 LYS+ 121 10.56 +/- 1.13 0.002% * 0.5985% (0.80 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.83 +/- 1.08 0.000% * 0.7408% (0.99 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 10.37 +/- 0.67 0.002% * 0.0231% (0.31 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.82 +/- 0.75 0.000% * 0.5712% (0.76 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.69 +/- 0.57 0.001% * 0.0166% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 17.66 +/- 0.84 0.000% * 0.1479% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 12.18 +/- 0.98 0.001% * 0.0131% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.56 +/- 0.72 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 = 0.986, support = 7.11, residual support = 297.0: * QE LYS+ 121 - HB2 LYS+ 121 3.53 +/- 0.30 89.141% * 57.3505% (1.00 7.17 319.14) = 91.732% kept HB3 HIS 122 - HB2 LYS+ 121 5.16 +/- 0.36 10.857% * 42.4433% (0.84 6.36 51.32) = 8.268% kept HG2 GLN 30 - HB2 LYS+ 121 23.34 +/- 1.05 0.001% * 0.1098% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 25.74 +/- 0.98 0.001% * 0.0717% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 27.52 +/- 0.77 0.000% * 0.0247% (0.15 0.02 0.02) = 0.000% Distance limit 5.43 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 = 319.1: * O T HA LYS+ 121 - HG2 LYS+ 121 2.17 +/- 0.36 99.681% * 99.1042% (1.00 10.00 7.36 319.14) = 100.000% kept HA ALA 120 - HG2 LYS+ 121 6.62 +/- 0.19 0.172% * 0.0757% (0.76 1.00 0.02 1.27) = 0.000% QB SER 117 - HG2 LYS+ 121 6.56 +/- 0.86 0.140% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 17.15 +/- 1.31 0.001% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HG2 LYS+ 121 13.49 +/- 0.80 0.005% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 17.09 +/- 0.65 0.001% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 20.27 +/- 1.28 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 26.09 +/- 0.55 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 26.92 +/- 0.53 0.000% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 25.54 +/- 0.75 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 7.7, residual support = 319.1: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.97 +/- 0.05 99.361% * 99.4783% (1.00 10.00 7.70 319.14) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.03 +/- 0.45 0.612% * 0.0307% (0.31 1.00 0.02 2.47) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 14.36 +/- 1.67 0.012% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 16.82 +/- 1.01 0.003% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 18.64 +/- 1.51 0.002% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 16.28 +/- 0.84 0.004% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 16.79 +/- 0.34 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 19.63 +/- 0.72 0.001% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 20.06 +/- 0.56 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 25.05 +/- 0.92 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 319.1: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.991% * 99.3314% (1.00 10.00 6.31 319.14) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.51 +/- 0.22 0.008% * 0.0483% (0.49 1.00 0.02 2.47) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 15.93 +/- 1.54 0.000% * 0.3388% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 12.02 +/- 0.30 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 21.49 +/- 1.69 0.000% * 0.2211% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.69 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 = 0.804, support = 7.32, residual support = 319.1: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.88 +/- 0.05 43.822% * 75.5250% (1.00 10.00 7.15 319.14) = 71.674% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.76 +/- 0.07 56.113% * 23.3106% (0.31 10.00 7.74 319.14) = 28.326% kept T QD LYS+ 66 - HG2 LYS+ 121 11.96 +/- 1.23 0.011% * 0.6048% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 LYS+ 121 9.92 +/- 1.25 0.038% * 0.0233% (0.31 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 13.82 +/- 0.63 0.004% * 0.1681% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 12.41 +/- 1.72 0.011% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 17.86 +/- 1.38 0.001% * 0.0749% (0.99 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 20.06 +/- 0.79 0.000% * 0.1495% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 21.92 +/- 1.12 0.000% * 0.0729% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 21.07 +/- 0.95 0.000% * 0.0577% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1554 (2.75, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 6.3, residual support = 315.8: * O QE LYS+ 121 - HG2 LYS+ 121 2.73 +/- 0.51 98.121% * 60.0379% (1.00 6.31 319.14) = 98.749% kept HB3 HIS 122 - HG2 LYS+ 121 6.60 +/- 1.01 1.879% * 39.7168% (0.84 5.00 51.32) = 1.251% kept HG2 GLN 30 - HG2 LYS+ 121 24.73 +/- 1.58 0.000% * 0.1306% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 26.62 +/- 1.49 0.000% * 0.0853% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 29.78 +/- 0.96 0.000% * 0.0293% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1555 (3.94, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.78, residual support = 319.1: * O T HA LYS+ 121 - HG3 LYS+ 121 3.39 +/- 0.19 95.748% * 98.4706% (1.00 10.00 6.78 319.14) = 99.997% kept QB SER 117 - HG3 LYS+ 121 6.34 +/- 0.57 2.407% * 0.0822% (0.84 1.00 0.02 0.02) = 0.002% HA ALA 120 - HG3 LYS+ 121 7.64 +/- 0.07 0.751% * 0.0753% (0.76 1.00 0.02 1.27) = 0.001% T HA LYS+ 65 - QD2 LEU 73 10.33 +/- 0.55 0.133% * 0.1145% (0.12 10.00 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 8.49 +/- 0.80 0.495% * 0.0093% (0.09 1.00 0.02 0.45) = 0.000% HB THR 94 - QD2 LEU 73 11.10 +/- 1.64 0.135% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD2 LEU 73 16.02 +/- 1.14 0.010% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD2 LEU 73 9.89 +/- 0.94 0.197% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 17.30 +/- 1.08 0.007% * 0.3359% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 15.62 +/- 0.71 0.011% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 12.89 +/- 0.60 0.038% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 14.66 +/- 0.93 0.016% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 13.93 +/- 0.95 0.023% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 16.00 +/- 1.12 0.010% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 16.40 +/- 0.91 0.008% * 0.0257% (0.26 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 18.07 +/- 1.34 0.005% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 20.36 +/- 1.04 0.002% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 25.19 +/- 0.64 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 25.89 +/- 0.59 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 24.14 +/- 0.72 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.60 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 = 319.1: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.76 +/- 0.07 98.298% * 98.6953% (1.00 10.00 7.13 319.14) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.30 +/- 0.47 0.142% * 0.3046% (0.31 10.00 0.02 2.47) = 0.000% HD2 LYS+ 74 - QD2 LEU 73 6.36 +/- 1.12 1.378% * 0.0204% (0.21 1.00 0.02 40.95) = 0.000% HB VAL 83 - QD2 LEU 73 9.89 +/- 0.91 0.057% * 0.0330% (0.33 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 14.64 +/- 1.19 0.005% * 0.3366% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 10.93 +/- 1.14 0.035% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 13.36 +/- 1.51 0.010% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 10.60 +/- 0.58 0.033% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 73 12.75 +/- 0.47 0.011% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 17.02 +/- 0.88 0.002% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.99 +/- 1.05 0.007% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 13.38 +/- 1.40 0.010% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 18.38 +/- 1.15 0.001% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 15.36 +/- 0.84 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 16.33 +/- 0.30 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 18.66 +/- 0.76 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.98 +/- 0.65 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 23.65 +/- 0.87 0.000% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 16.75 +/- 0.93 0.002% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 19.91 +/- 1.39 0.001% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 319.1: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.895% * 98.9593% (1.00 10.00 6.31 319.14) = 100.000% kept T HB3 LEU 31 - QD2 LEU 73 6.72 +/- 0.63 0.038% * 0.0938% (0.09 10.00 0.02 3.32) = 0.000% QB ALA 20 - QD2 LEU 73 6.46 +/- 0.66 0.049% * 0.0270% (0.27 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 8.89 +/- 0.41 0.006% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 9.17 +/- 0.50 0.005% * 0.0305% (0.31 1.00 0.02 0.56) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 15.93 +/- 1.54 0.000% * 0.3375% (0.34 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 73 10.83 +/- 1.12 0.002% * 0.0312% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 11.71 +/- 0.87 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 10.73 +/- 1.43 0.003% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 20.29 +/- 1.62 0.000% * 0.2751% (0.28 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 13.35 +/- 0.96 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 20.88 +/- 0.90 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.618, support = 6.83, residual support = 319.1: O T HB3 LYS+ 121 - HG3 LYS+ 121 2.29 +/- 0.02 79.050% * 23.1874% (0.31 10.00 7.07 319.14) = 55.314% kept * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.89 +/- 0.04 19.711% * 75.1260% (1.00 10.00 6.53 319.14) = 44.685% kept QG2 THR 26 - QD2 LEU 73 5.26 +/- 0.53 0.695% * 0.0247% (0.33 1.00 0.02 0.02) = 0.001% HB2 LYS+ 74 - QD2 LEU 73 5.76 +/- 0.35 0.332% * 0.0196% (0.26 1.00 0.02 40.95) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 7.54 +/- 1.09 0.105% * 0.0507% (0.07 10.00 0.02 40.95) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 12.51 +/- 1.15 0.004% * 0.6016% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG3 LYS+ 121 8.93 +/- 0.99 0.032% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.32 +/- 0.62 0.003% * 0.2051% (0.27 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 15.46 +/- 1.79 0.001% * 0.2562% (0.34 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 10.74 +/- 1.04 0.009% * 0.0254% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 73 8.31 +/- 0.85 0.041% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 14.38 +/- 1.34 0.002% * 0.0791% (0.11 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 12.01 +/- 1.34 0.005% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 11.53 +/- 1.01 0.006% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 12.82 +/- 0.67 0.003% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 19.09 +/- 0.78 0.000% * 0.1487% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 17.93 +/- 1.20 0.000% * 0.0745% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 20.20 +/- 0.88 0.000% * 0.0574% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.12 +/- 0.92 0.000% * 0.0725% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.97 +/- 1.48 0.001% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 319.1: * O QE LYS+ 121 - HG3 LYS+ 121 2.52 +/- 0.51 92.031% * 98.9477% (1.00 6.00 319.14) = 99.992% kept HG2 GLN 30 - QD2 LEU 73 4.95 +/- 1.34 7.182% * 0.0773% (0.23 0.02 4.98) = 0.006% HB3 HIS 122 - HG3 LYS+ 121 6.81 +/- 0.80 0.692% * 0.2755% (0.84 0.02 51.32) = 0.002% HB3 ASN 28 - QD2 LEU 73 9.45 +/- 0.36 0.056% * 0.0504% (0.15 0.02 0.37) = 0.000% HB3 HIS 122 - QD2 LEU 73 11.99 +/- 1.08 0.019% * 0.0939% (0.28 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 14.35 +/- 2.16 0.014% * 0.1125% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 14.16 +/- 0.73 0.006% * 0.0174% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 23.91 +/- 1.32 0.000% * 0.2266% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 25.49 +/- 1.25 0.000% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 28.52 +/- 0.97 0.000% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.999, support = 7.52, residual support = 318.9: * T HA LYS+ 121 - HD2 LYS+ 121 3.65 +/- 0.32 56.663% * 97.9188% (1.00 10.00 7.53 319.14) = 99.913% kept QB SER 117 - HD2 LYS+ 121 4.48 +/- 1.38 30.509% * 0.0818% (0.84 1.00 0.02 0.02) = 0.045% T HA ALA 120 - HD2 LYS+ 121 6.18 +/- 0.36 2.668% * 0.7483% (0.76 10.00 0.02 1.27) = 0.036% T HA LYS+ 65 - QD LYS+ 66 5.63 +/- 0.58 6.503% * 0.0415% (0.04 10.00 0.02 27.88) = 0.005% T HA LYS+ 121 - QD LYS+ 66 10.65 +/- 1.10 0.140% * 0.1218% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 66 7.53 +/- 1.08 1.341% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 16.43 +/- 1.67 0.016% * 0.3340% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 9.32 +/- 0.97 0.233% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 11.83 +/- 1.30 0.125% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 7.72 +/- 0.85 0.757% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 8.91 +/- 0.95 0.364% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 10.85 +/- 0.76 0.101% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 8.97 +/- 1.15 0.403% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 13.77 +/- 1.03 0.024% * 0.0521% (0.05 10.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 15.42 +/- 0.56 0.013% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 12.82 +/- 0.92 0.039% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 12.03 +/- 1.07 0.055% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 20.10 +/- 0.90 0.002% * 0.1527% (0.16 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 19.85 +/- 1.68 0.004% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 23.58 +/- 0.58 0.001% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 15.17 +/- 0.85 0.013% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 17.11 +/- 0.65 0.006% * 0.0128% (0.13 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 15.70 +/- 1.03 0.010% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 25.05 +/- 0.59 0.001% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 18.35 +/- 1.17 0.004% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 19.55 +/- 0.90 0.003% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 24.62 +/- 0.63 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 21.27 +/- 1.32 0.002% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 22.34 +/- 1.32 0.001% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 25.59 +/- 1.02 0.001% * 0.0050% (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 = 0.964, support = 7.66, residual support = 313.3: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.07 +/- 0.09 27.469% * 94.1836% (1.00 10.00 7.84 319.14) = 96.013% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 72.292% * 1.4860% (0.09 1.00 3.34 172.94) = 3.987% kept T QD LYS+ 65 - QD LYS+ 66 5.47 +/- 0.97 0.151% * 0.1169% (0.12 10.00 0.02 27.88) = 0.001% HB2 LEU 123 - HD2 LYS+ 121 7.42 +/- 0.75 0.016% * 0.0291% (0.31 1.00 0.02 2.47) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 10.56 +/- 1.13 0.002% * 0.1171% (0.12 10.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 74 6.58 +/- 0.78 0.034% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 15.92 +/- 1.35 0.000% * 0.9397% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 15.45 +/- 1.58 0.000% * 0.4955% (0.53 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 13.87 +/- 1.07 0.000% * 0.2619% (0.28 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 12.94 +/- 1.47 0.001% * 0.1466% (0.16 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 7.45 +/- 1.17 0.020% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 8.05 +/- 1.14 0.011% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 18.10 +/- 0.87 0.000% * 0.5713% (0.61 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 20.09 +/- 1.57 0.000% * 0.8447% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 11.67 +/- 1.21 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 17.66 +/- 0.84 0.000% * 0.1469% (0.16 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 18.40 +/- 0.96 0.000% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 14.93 +/- 0.59 0.000% * 0.0291% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 10.91 +/- 1.09 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 17.73 +/- 0.57 0.000% * 0.0321% (0.34 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 18.47 +/- 0.76 0.000% * 0.0408% (0.04 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 20.07 +/- 1.13 0.000% * 0.0616% (0.07 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 20.74 +/- 1.05 0.000% * 0.0773% (0.08 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 22.57 +/- 0.56 0.000% * 0.1317% (0.14 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 14.78 +/- 1.24 0.000% * 0.0071% (0.08 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 19.49 +/- 1.23 0.000% * 0.0326% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 24.04 +/- 0.96 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 17.67 +/- 1.27 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 23.42 +/- 1.20 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 20.88 +/- 0.94 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 = 7.15, residual support = 319.1: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.88 +/- 0.05 97.022% * 99.3656% (1.00 10.00 7.15 319.14) = 99.999% kept QG2 VAL 107 - HD2 LYS+ 121 7.87 +/- 0.22 0.238% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 7.21 +/- 0.58 0.444% * 0.0307% (0.31 1.00 0.02 0.56) = 0.000% QB ALA 20 - HD3 LYS+ 74 6.60 +/- 0.79 0.957% * 0.0124% (0.12 1.00 0.02 8.19) = 0.000% HG13 ILE 119 - QD LYS+ 66 7.39 +/- 1.52 1.159% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 11.96 +/- 1.23 0.024% * 0.1236% (0.12 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 9.51 +/- 0.69 0.087% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 13.29 +/- 0.86 0.011% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 11.46 +/- 1.07 0.031% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 20.06 +/- 0.79 0.001% * 0.1550% (0.16 10.00 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 20.46 +/- 1.37 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 14.72 +/- 0.90 0.006% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 13.90 +/- 1.06 0.009% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 15.64 +/- 1.18 0.004% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 15.55 +/- 0.99 0.004% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 21.47 +/- 1.87 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 18.08 +/- 0.79 0.002% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 19.89 +/- 0.92 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.06 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.53, residual support = 319.1: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.89 +/- 0.04 82.271% * 99.1222% (1.00 10.00 6.53 319.14) = 99.998% kept QD2 LEU 123 - QD LYS+ 66 4.38 +/- 1.04 16.870% * 0.0060% (0.06 1.00 0.02 0.02) = 0.001% T QD2 LEU 73 - HD3 LYS+ 74 7.54 +/- 1.09 0.485% * 0.0527% (0.05 10.00 0.02 40.95) = 0.000% QD2 LEU 123 - HD2 LYS+ 121 8.44 +/- 0.56 0.150% * 0.0482% (0.49 1.00 0.02 2.47) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 9.90 +/- 0.39 0.051% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 15.46 +/- 1.79 0.005% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 12.51 +/- 1.15 0.014% * 0.1233% (0.12 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 9.15 +/- 0.49 0.086% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.32 +/- 0.62 0.015% * 0.0420% (0.04 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 10.96 +/- 1.18 0.038% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 19.09 +/- 0.78 0.001% * 0.1546% (0.16 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 13.30 +/- 0.97 0.010% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 17.30 +/- 0.88 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 21.33 +/- 1.80 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 19.43 +/- 0.68 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.997, support = 6.41, residual support = 314.0: * O QE LYS+ 121 - HD2 LYS+ 121 2.26 +/- 0.10 96.732% * 59.9148% (1.00 1.00 6.44 319.14) = 98.069% kept HB3 HIS 122 - HD2 LYS+ 121 6.38 +/- 1.62 2.987% * 38.2098% (0.84 1.00 4.92 51.32) = 1.931% kept HB3 HIS 122 - QD LYS+ 66 7.05 +/- 1.47 0.261% * 0.0193% (0.10 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 12.73 +/- 0.72 0.003% * 0.1993% (0.11 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 11.55 +/- 1.37 0.007% * 0.0231% (0.12 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 24.33 +/- 1.84 0.000% * 1.2779% (0.69 10.00 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 19.03 +/- 0.87 0.000% * 0.1589% (0.09 10.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 11.36 +/- 0.98 0.007% * 0.0045% (0.02 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 15.73 +/- 0.98 0.001% * 0.0242% (0.13 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 17.30 +/- 1.66 0.001% * 0.0290% (0.16 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 17.37 +/- 0.73 0.001% * 0.0130% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 26.56 +/- 1.57 0.000% * 0.0834% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 28.01 +/- 1.07 0.000% * 0.0287% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.17 +/- 0.55 0.000% * 0.0104% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 25.15 +/- 1.28 0.000% * 0.0036% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1567 (4.88, 4.88, 56.57 ppm): 1 diagonal assignment: * HA HIS 122 - HA HIS 122 (1.00) kept Peak 1568 (3.45, 4.88, 56.57 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 73.4: * O T HB2 HIS 122 - HA HIS 122 2.48 +/- 0.10 99.998% * 99.8210% (1.00 10.00 3.44 73.41) = 100.000% kept HA LYS+ 112 - HA HIS 122 15.09 +/- 0.38 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 19.93 +/- 0.78 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1569 (2.76, 4.88, 56.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.66, residual support = 73.4: * O T HB3 HIS 122 - HA HIS 122 2.79 +/- 0.28 95.089% * 99.8240% (1.00 10.00 3.66 73.41) = 99.996% kept QE LYS+ 121 - HA HIS 122 6.69 +/- 1.44 4.910% * 0.0834% (0.84 1.00 0.02 51.32) = 0.004% HG2 GLN 30 - HA HIS 122 21.08 +/- 1.40 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 24.08 +/- 1.35 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 28.44 +/- 0.88 0.000% * 0.0410% (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 1570 (4.88, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 73.4: * O T HA HIS 122 - HB2 HIS 122 2.48 +/- 0.10 99.988% * 99.8702% (1.00 10.00 3.44 73.41) = 100.000% kept HA VAL 41 - HB2 HIS 122 11.73 +/- 1.21 0.011% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 17.95 +/- 0.92 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 21.38 +/- 0.69 0.000% * 0.0249% (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 1571 (3.45, 3.45, 31.73 ppm): 1 diagonal assignment: * HB2 HIS 122 - HB2 HIS 122 (1.00) kept Peak 1572 (2.76, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.23, residual support = 73.4: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.750% * 99.8240% (1.00 10.00 4.23 73.41) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 8.00 +/- 1.72 0.250% * 0.0834% (0.84 1.00 0.02 51.32) = 0.000% HG2 GLN 30 - HB2 HIS 122 19.41 +/- 1.39 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 23.11 +/- 1.32 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 26.92 +/- 0.87 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 = 3.66, residual support = 73.4: * O T HA HIS 122 - HB3 HIS 122 2.79 +/- 0.28 99.983% * 99.8702% (1.00 10.00 3.66 73.41) = 100.000% kept HA VAL 41 - HB3 HIS 122 12.38 +/- 1.40 0.015% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 17.50 +/- 0.96 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 20.39 +/- 0.76 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1574 (3.45, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.23, residual support = 73.4: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 99.8210% (1.00 10.00 4.23 73.41) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 13.06 +/- 0.56 0.001% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 17.74 +/- 0.71 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.58 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 = 201.8: * O T HB2 LEU 123 - HA LEU 123 2.96 +/- 0.09 99.621% * 98.5720% (1.00 10.00 6.00 201.82) = 100.000% kept T QD LYS+ 99 - HA LEU 123 11.60 +/- 1.23 0.034% * 0.4052% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LEU 123 7.80 +/- 0.16 0.302% * 0.0304% (0.31 1.00 0.02 2.47) = 0.000% T QD LYS+ 106 - HA LEU 123 16.49 +/- 0.87 0.003% * 0.4419% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 11.72 +/- 1.08 0.033% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 18.97 +/- 1.34 0.002% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 18.51 +/- 1.72 0.002% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 20.32 +/- 0.63 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 20.08 +/- 0.90 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 21.86 +/- 0.66 0.001% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 23.55 +/- 0.87 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 27.28 +/- 1.09 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1578 (1.63, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.84, residual support = 201.8: * O T HB3 LEU 123 - HA LEU 123 2.65 +/- 0.14 99.995% * 99.6484% (1.00 10.00 5.84 201.82) = 100.000% kept QB ALA 57 - HA LEU 123 15.71 +/- 0.54 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 19.55 +/- 2.45 0.001% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 19.39 +/- 1.16 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 20.99 +/- 0.57 0.000% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 24.67 +/- 0.74 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 201.8: * O T HG LEU 123 - HA LEU 123 3.34 +/- 0.63 82.475% * 98.6685% (0.69 10.00 5.42 201.82) = 99.991% kept HG3 PRO 68 - HA LEU 123 9.14 +/- 2.46 3.057% * 0.1326% (0.92 1.00 0.02 0.02) = 0.005% QB LYS+ 66 - HA LEU 123 5.12 +/- 1.02 14.366% * 0.0222% (0.15 1.00 0.02 0.02) = 0.004% HB3 ASP- 105 - HA LEU 123 11.41 +/- 0.64 0.071% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 18.33 +/- 0.50 0.004% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 15.53 +/- 0.52 0.011% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 19.11 +/- 0.79 0.003% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 19.56 +/- 1.32 0.003% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 17.43 +/- 1.29 0.006% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 19.19 +/- 0.98 0.003% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 23.04 +/- 1.16 0.001% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 23.87 +/- 0.82 0.001% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 30.46 +/- 0.69 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 30.06 +/- 0.92 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.20 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 201.8: * T QD1 LEU 123 - HA LEU 123 2.23 +/- 0.56 99.613% * 99.6081% (1.00 10.00 6.04 201.82) = 100.000% kept QG1 VAL 70 - HA LEU 123 7.63 +/- 1.16 0.308% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 123 9.51 +/- 1.03 0.061% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 12.27 +/- 0.82 0.011% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 15.11 +/- 1.07 0.003% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 15.15 +/- 1.18 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.12 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 201.8: * T QD2 LEU 123 - HA LEU 123 2.91 +/- 0.15 99.877% * 99.9316% (1.00 10.00 4.76 201.82) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.29 +/- 0.34 0.102% * 0.0486% (0.49 1.00 0.02 2.47) = 0.000% HB3 LEU 104 - HA LEU 123 12.27 +/- 0.82 0.021% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.16 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 201.8: * O T HA LEU 123 - HB2 LEU 123 2.96 +/- 0.09 99.969% * 98.7431% (1.00 10.00 6.00 201.82) = 100.000% kept T HA LYS+ 99 - HB2 LEU 123 17.01 +/- 1.16 0.003% * 0.8565% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LEU 123 13.62 +/- 0.65 0.011% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 16.00 +/- 0.60 0.004% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 16.14 +/- 1.36 0.005% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 14.99 +/- 0.53 0.006% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 23.19 +/- 1.61 0.000% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 20.18 +/- 1.08 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 25.77 +/- 1.33 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 201.8: * O T HG LEU 123 - HB2 LEU 123 2.36 +/- 0.25 99.721% * 97.8726% (0.69 10.00 5.32 201.82) = 100.000% kept QB LYS+ 66 - HB2 LEU 123 6.95 +/- 0.85 0.238% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LEU 123 11.88 +/- 2.52 0.028% * 0.1315% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 15.27 +/- 0.56 0.002% * 0.7496% (0.53 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 11.32 +/- 0.70 0.009% * 0.1190% (0.84 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 18.91 +/- 1.12 0.000% * 0.3962% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 19.35 +/- 0.76 0.000% * 0.1278% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 21.66 +/- 1.18 0.000% * 0.1035% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 19.73 +/- 0.88 0.000% * 0.0586% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 22.38 +/- 1.19 0.000% * 0.0979% (0.69 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 17.97 +/- 0.49 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 23.86 +/- 0.60 0.000% * 0.1236% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 30.43 +/- 0.67 0.000% * 0.0922% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 30.75 +/- 0.78 0.000% * 0.0807% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 201.8: * O T QD1 LEU 123 - HB2 LEU 123 2.83 +/- 0.10 99.826% * 99.6081% (1.00 10.00 5.95 201.82) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 9.47 +/- 1.08 0.107% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 10.76 +/- 1.06 0.047% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 12.55 +/- 0.79 0.015% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 16.85 +/- 0.97 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 16.36 +/- 0.98 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.02 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 201.8: * O T QD2 LEU 123 - HB2 LEU 123 2.85 +/- 0.35 99.758% * 99.4960% (1.00 10.00 4.75 201.82) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 8.30 +/- 0.47 0.225% * 0.4843% (0.49 10.00 0.02 2.47) = 0.001% HB3 LEU 104 - HB2 LEU 123 12.55 +/- 0.79 0.018% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.10 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 201.8: * O T HA LEU 123 - HG LEU 123 3.34 +/- 0.63 99.861% * 99.5102% (0.69 10.00 5.42 201.82) = 100.000% kept HA ASP- 113 - HG LEU 123 12.87 +/- 0.88 0.052% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 14.44 +/- 0.61 0.023% * 0.0975% (0.67 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 12.98 +/- 0.54 0.041% * 0.0373% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 17.72 +/- 1.24 0.006% * 0.0863% (0.60 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 16.54 +/- 1.48 0.010% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 19.04 +/- 1.22 0.004% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 23.57 +/- 1.71 0.001% * 0.0960% (0.66 1.00 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 24.65 +/- 1.48 0.001% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.31 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 = 201.8: * O T HB2 LEU 123 - HG LEU 123 2.36 +/- 0.25 99.868% * 96.6014% (0.69 10.00 5.32 201.82) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 7.31 +/- 0.56 0.115% * 0.0298% (0.21 1.00 0.02 2.47) = 0.000% T QD LYS+ 65 - HG LEU 123 11.56 +/- 0.68 0.009% * 0.3295% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 18.05 +/- 0.88 0.001% * 0.8664% (0.62 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 20.42 +/- 0.70 0.000% * 0.9639% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 20.36 +/- 1.37 0.000% * 0.8917% (0.63 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 13.76 +/- 1.25 0.005% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 16.59 +/- 0.94 0.001% * 0.0433% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 20.83 +/- 0.79 0.000% * 0.0625% (0.44 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 21.06 +/- 1.67 0.000% * 0.0547% (0.39 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 22.23 +/- 1.16 0.000% * 0.0774% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 27.66 +/- 0.87 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 = 5.2, residual support = 201.8: * O T HB3 LEU 123 - HG LEU 123 2.77 +/- 0.07 99.992% * 97.8109% (0.69 10.00 5.20 201.82) = 100.000% kept T HD3 LYS+ 111 - HG LEU 123 18.84 +/- 0.80 0.001% * 0.8772% (0.62 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 21.40 +/- 2.47 0.001% * 0.9781% (0.69 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG LEU 123 14.42 +/- 0.40 0.005% * 0.0848% (0.60 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 22.78 +/- 0.68 0.000% * 0.1936% (0.14 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 19.18 +/- 1.01 0.001% * 0.0554% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.02 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 = 201.8: * O T QD1 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.961% * 99.6081% (0.69 10.00 5.62 201.82) = 100.000% kept QG1 VAL 70 - HG LEU 123 9.44 +/- 1.28 0.021% * 0.0919% (0.63 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 9.69 +/- 0.96 0.015% * 0.0340% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 13.62 +/- 0.77 0.002% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 15.19 +/- 0.90 0.001% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 16.44 +/- 1.14 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 = 201.8: * O T QD2 LEU 123 - HG LEU 123 2.12 +/- 0.01 99.984% * 99.9316% (0.69 10.00 4.44 201.82) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.41 +/- 0.52 0.014% * 0.0486% (0.33 1.00 0.02 2.47) = 0.000% HB3 LEU 104 - HG LEU 123 13.62 +/- 0.77 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 = 6.04, residual support = 201.8: * T HA LEU 123 - QD1 LEU 123 2.23 +/- 0.56 99.912% * 99.5102% (1.00 10.00 6.04 201.82) = 100.000% kept HA ILE 56 - QD1 LEU 123 11.53 +/- 0.38 0.015% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD1 LEU 123 11.08 +/- 0.58 0.028% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 10.12 +/- 0.47 0.033% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 13.72 +/- 0.97 0.004% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 12.62 +/- 1.29 0.006% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 14.58 +/- 1.05 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 18.44 +/- 1.53 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 19.30 +/- 1.12 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1601 (1.68, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 201.8: * O T HB2 LEU 123 - QD1 LEU 123 2.83 +/- 0.10 98.391% * 99.3293% (1.00 10.00 5.95 201.82) = 99.999% kept HB2 LYS+ 121 - QD1 LEU 123 5.77 +/- 0.14 1.414% * 0.0307% (0.31 1.00 0.02 2.47) = 0.000% QD LYS+ 65 - QD1 LEU 123 8.79 +/- 0.86 0.126% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 123 10.68 +/- 0.89 0.041% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 13.25 +/- 0.70 0.010% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 15.12 +/- 0.68 0.005% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 16.35 +/- 1.21 0.003% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 16.39 +/- 0.45 0.003% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 16.10 +/- 0.82 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 16.62 +/- 1.44 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 17.97 +/- 0.74 0.002% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 21.95 +/- 0.83 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.14 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 201.8: * O T HB3 LEU 123 - QD1 LEU 123 2.91 +/- 0.38 99.948% * 99.6484% (1.00 10.00 5.82 201.82) = 100.000% kept QB ALA 57 - QD1 LEU 123 11.43 +/- 0.32 0.033% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD1 LEU 123 16.64 +/- 1.90 0.005% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD1 LEU 123 14.89 +/- 0.91 0.008% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD1 LEU 123 15.77 +/- 0.59 0.005% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD1 LEU 123 18.43 +/- 0.58 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.36 A, kept. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 201.8: * O T HG LEU 123 - QD1 LEU 123 2.13 +/- 0.01 90.006% * 98.8924% (0.69 10.00 5.62 201.82) = 99.997% kept QB LYS+ 66 - QD1 LEU 123 3.63 +/- 0.90 9.419% * 0.0222% (0.15 1.00 0.02 0.02) = 0.002% HG3 PRO 68 - QD1 LEU 123 8.26 +/- 2.37 0.553% * 0.1329% (0.92 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD1 LEU 123 9.15 +/- 0.48 0.015% * 0.1203% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 12.28 +/- 0.34 0.002% * 0.0757% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 15.98 +/- 0.65 0.001% * 0.1291% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 16.63 +/- 1.16 0.000% * 0.1045% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 13.31 +/- 0.30 0.002% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 14.69 +/- 1.04 0.001% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 17.22 +/- 0.95 0.000% * 0.0989% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 17.81 +/- 0.60 0.000% * 0.1249% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 16.00 +/- 0.78 0.001% * 0.0592% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 24.02 +/- 0.46 0.000% * 0.0931% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 24.15 +/- 0.67 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 = 201.8: * O T QD2 LEU 123 - QD1 LEU 123 2.11 +/- 0.03 99.943% * 99.7540% (1.00 10.00 4.92 201.82) = 100.000% kept HG3 LYS+ 121 - QD1 LEU 123 7.55 +/- 0.32 0.050% * 0.0486% (0.49 1.00 0.02 2.47) = 0.000% T HB3 LEU 104 - QD1 LEU 123 10.64 +/- 0.67 0.007% * 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 = 201.8: * T HA LEU 123 - QD2 LEU 123 2.91 +/- 0.15 99.919% * 99.5102% (1.00 10.00 4.76 201.82) = 100.000% kept HA ILE 56 - QD2 LEU 123 13.20 +/- 0.53 0.012% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 123 11.36 +/- 0.58 0.030% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 12.10 +/- 0.34 0.020% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 14.60 +/- 1.15 0.008% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 15.73 +/- 0.93 0.005% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 15.84 +/- 0.95 0.004% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 20.31 +/- 1.40 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 20.30 +/- 1.13 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.08 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 201.8: * O T HB2 LEU 123 - QD2 LEU 123 2.85 +/- 0.35 99.543% * 99.0560% (1.00 10.00 4.75 201.82) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 7.86 +/- 0.18 0.275% * 0.3057% (0.31 10.00 0.02 2.47) = 0.001% QD LYS+ 65 - QD2 LEU 123 9.29 +/- 1.00 0.145% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 12.23 +/- 0.97 0.020% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.60 +/- 0.53 0.003% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 15.34 +/- 0.74 0.005% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 18.16 +/- 1.11 0.002% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 18.36 +/- 0.62 0.002% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 17.90 +/- 1.42 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 18.29 +/- 0.67 0.002% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 20.07 +/- 0.94 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 24.34 +/- 0.76 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.45 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 = 4.51, residual support = 201.8: * O T HB3 LEU 123 - QD2 LEU 123 2.26 +/- 0.35 99.993% * 99.6484% (1.00 10.00 4.51 201.82) = 100.000% kept QB ALA 57 - QD2 LEU 123 12.65 +/- 0.44 0.004% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 18.10 +/- 1.98 0.001% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 17.30 +/- 0.44 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 16.99 +/- 0.92 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 19.85 +/- 0.67 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1609 (1.85, 0.82, 23.66 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 201.8: * O T HG LEU 123 - QD2 LEU 123 2.12 +/- 0.01 98.698% * 98.6685% (0.69 10.00 4.44 201.82) = 100.000% kept QB LYS+ 66 - QD2 LEU 123 4.72 +/- 0.66 1.201% * 0.0222% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD2 LEU 123 9.01 +/- 1.97 0.094% * 0.1326% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD2 LEU 123 11.50 +/- 0.45 0.004% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 15.13 +/- 0.43 0.001% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 14.38 +/- 0.35 0.001% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 18.26 +/- 0.57 0.000% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 18.18 +/- 1.04 0.000% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 19.30 +/- 0.63 0.000% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 18.89 +/- 1.00 0.000% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 16.95 +/- 0.93 0.000% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 18.35 +/- 0.71 0.000% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 26.32 +/- 0.51 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 26.26 +/- 0.63 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 = 201.8: * O T QD1 LEU 123 - QD2 LEU 123 2.11 +/- 0.03 99.936% * 99.6081% (1.00 10.00 4.92 201.82) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 8.34 +/- 1.00 0.040% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 9.08 +/- 0.78 0.019% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 12.74 +/- 0.60 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 13.24 +/- 0.74 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 14.23 +/- 0.89 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 = 9.43: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.02 99.809% * 95.0497% (1.00 10.00 1.00 9.43) = 100.000% kept T HB2 LEU 31 - HA ALA 34 7.82 +/- 0.21 0.042% * 0.1424% (0.07 10.00 0.02 5.18) = 0.000% HG2 LYS+ 38 - HA ALA 34 6.68 +/- 0.21 0.109% * 0.0049% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 14.11 +/- 1.02 0.001% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 10.43 +/- 0.54 0.008% * 0.0216% (0.11 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 16.63 +/- 1.95 0.001% * 0.2201% (0.12 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 34 9.14 +/- 0.63 0.018% * 0.0068% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 14.34 +/- 1.67 0.002% * 0.0587% (0.31 1.00 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 24.79 +/- 1.91 0.000% * 1.2298% (0.65 10.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 18.54 +/- 0.49 0.000% * 0.2032% (0.11 10.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 26.69 +/- 0.94 0.000% * 1.7548% (0.92 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 18.88 +/- 1.52 0.000% * 0.1863% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 10.76 +/- 0.41 0.006% * 0.0039% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 21.32 +/- 1.24 0.000% * 0.1835% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 18.26 +/- 0.96 0.000% * 0.0648% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 15.46 +/- 0.52 0.001% * 0.0212% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 15.38 +/- 0.78 0.001% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 23.23 +/- 0.67 0.000% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 20.32 +/- 2.05 0.000% * 0.0423% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 23.26 +/- 0.79 0.000% * 0.1076% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 20.48 +/- 1.93 0.000% * 0.0376% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 21.77 +/- 0.94 0.000% * 0.0474% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 18.51 +/- 0.51 0.000% * 0.0176% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 15.28 +/- 1.54 0.001% * 0.0044% (0.02 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 17.15 +/- 0.61 0.000% * 0.0075% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 22.92 +/- 1.30 0.000% * 0.0333% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 21.40 +/- 0.76 0.000% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 30.43 +/- 1.21 0.000% * 0.1522% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 27.37 +/- 0.85 0.000% * 0.0125% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 28.31 +/- 0.55 0.000% * 0.0055% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1629 (1.35, 1.35, 61.60 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 61.60 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.43: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.02 99.997% * 97.7043% (1.00 10.00 1.00 9.43) = 100.000% kept T HA ALA 34 - QB ALA 124 16.63 +/- 1.95 0.001% * 0.6666% (0.34 10.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 124 13.74 +/- 0.48 0.001% * 0.0951% (0.49 1.00 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 23.32 +/- 1.65 0.000% * 1.0281% (0.53 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 20.57 +/- 2.00 0.000% * 0.1264% (0.65 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 22.06 +/- 0.69 0.000% * 0.1915% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 18.43 +/- 1.69 0.000% * 0.0387% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 29.29 +/- 1.30 0.000% * 0.1493% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 5.64, residual support = 201.8: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 97.4949% (1.00 10.00 5.64 201.82) = 100.000% kept T HD3 LYS+ 111 - HB2 LEU 123 19.37 +/- 0.77 0.000% * 0.8744% (0.90 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 21.74 +/- 2.27 0.000% * 0.9749% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 20.45 +/- 0.98 0.000% * 0.5520% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 LEU 123 15.98 +/- 0.38 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 24.57 +/- 0.73 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 = 5.64, residual support = 201.8: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.980% * 96.4170% (0.99 10.00 5.64 201.82) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 7.74 +/- 0.79 0.019% * 0.0365% (0.38 1.00 0.02 2.47) = 0.000% T QD LYS+ 65 - HB3 LEU 123 12.94 +/- 0.93 0.001% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 20.07 +/- 1.37 0.000% * 0.9388% (0.97 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 19.64 +/- 0.97 0.000% * 0.8125% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 20.43 +/- 1.72 0.000% * 0.6293% (0.65 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 123 13.15 +/- 1.38 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 17.11 +/- 1.34 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 28.90 +/- 1.21 0.000% * 0.4735% (0.49 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 22.41 +/- 1.00 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 22.05 +/- 0.95 0.000% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 23.98 +/- 1.34 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 = 5.82, residual support = 201.8: * O T QD1 LEU 123 - HB3 LEU 123 2.91 +/- 0.38 99.812% * 99.6081% (1.00 10.00 5.82 201.82) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 9.63 +/- 1.16 0.125% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 11.16 +/- 1.09 0.045% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 13.35 +/- 1.06 0.012% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 17.03 +/- 1.08 0.003% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 16.57 +/- 1.07 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.14 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 201.8: * O T QD2 LEU 123 - HB3 LEU 123 2.26 +/- 0.35 99.932% * 99.9316% (1.00 10.00 4.51 201.82) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.32 +/- 0.70 0.062% * 0.0486% (0.49 1.00 0.02 2.47) = 0.000% HB3 LEU 104 - HB3 LEU 123 13.35 +/- 1.06 0.006% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 5.2, residual support = 201.8: * O T HG LEU 123 - HB3 LEU 123 2.77 +/- 0.07 99.260% * 95.7694% (0.69 10.00 5.20 201.82) = 99.999% kept T HG3 PRO 68 - HB3 LEU 123 11.51 +/- 2.46 0.084% * 1.2870% (0.92 10.00 0.02 0.02) = 0.001% QB LYS+ 66 - HB3 LEU 123 6.80 +/- 0.82 0.631% * 0.0215% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 12.24 +/- 1.07 0.017% * 0.1165% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 21.75 +/- 1.33 0.000% * 1.0124% (0.73 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 24.30 +/- 0.92 0.000% * 1.2094% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 16.13 +/- 0.91 0.003% * 0.0734% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 20.22 +/- 1.06 0.001% * 0.1250% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 20.54 +/- 1.21 0.001% * 0.0573% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 19.43 +/- 1.41 0.001% * 0.0388% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 23.08 +/- 1.30 0.000% * 0.0958% (0.69 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 18.63 +/- 0.79 0.001% * 0.0244% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 31.26 +/- 1.08 0.000% * 0.0902% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 31.35 +/- 1.06 0.000% * 0.0789% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 5.84, residual support = 201.8: * O T HA LEU 123 - HB3 LEU 123 2.65 +/- 0.14 99.985% * 99.5102% (1.00 10.00 5.84 201.82) = 100.000% kept HA ASP- 113 - HB3 LEU 123 14.43 +/- 0.66 0.005% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 16.58 +/- 0.79 0.002% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 123 17.50 +/- 1.42 0.002% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 15.20 +/- 0.69 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 16.51 +/- 1.54 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 23.47 +/- 1.75 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 20.03 +/- 1.16 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 25.49 +/- 1.40 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1657 (1.50, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.52, residual support = 319.1: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 99.228% * 98.3149% (1.00 5.52 319.14) = 99.999% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.98 +/- 0.19 0.764% * 0.1099% (0.31 0.02 319.14) = 0.001% HG LEU 104 - HD3 LYS+ 121 10.80 +/- 1.69 0.004% * 0.1099% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 12.38 +/- 1.74 0.001% * 0.2850% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 12.00 +/- 1.20 0.001% * 0.0792% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 13.45 +/- 2.45 0.001% * 0.0623% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 17.96 +/- 2.08 0.000% * 0.3528% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 20.60 +/- 1.64 0.000% * 0.2720% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 21.83 +/- 1.75 0.000% * 0.3435% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 19.30 +/- 1.33 0.000% * 0.0704% (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 = 319.1: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.56 +/- 0.32 99.762% * 99.1172% (1.00 6.28 319.14) = 99.999% kept QG2 VAL 107 - HD3 LYS+ 121 8.61 +/- 0.72 0.134% * 0.2913% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 121 8.62 +/- 0.61 0.092% * 0.0974% (0.31 0.02 0.56) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 13.17 +/- 1.35 0.012% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 21.22 +/- 1.70 0.000% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 21.67 +/- 2.43 0.001% * 0.0878% (0.28 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 319.1: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.62 +/- 0.31 99.885% * 98.9917% (1.00 10.00 5.98 319.14) = 100.000% kept T QD1 ILE 56 - HD3 LYS+ 121 10.83 +/- 0.54 0.023% * 0.6004% (0.61 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 121 9.19 +/- 0.72 0.088% * 0.0482% (0.49 1.00 0.02 2.47) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 15.96 +/- 2.29 0.004% * 0.3377% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 21.64 +/- 2.28 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.06 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 = 7.07, residual support = 319.1: * O HB2 LYS+ 121 - HD3 LYS+ 121 3.21 +/- 0.16 99.406% * 97.8553% (1.00 1.00 7.07 319.14) = 99.999% kept HB2 LEU 123 - HD3 LYS+ 121 8.17 +/- 0.91 0.542% * 0.0855% (0.31 1.00 0.02 2.47) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 14.38 +/- 1.59 0.014% * 0.7698% (0.28 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 14.95 +/- 1.81 0.015% * 0.1457% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 16.97 +/- 1.69 0.007% * 0.2763% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 15.94 +/- 0.78 0.007% * 0.0855% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 19.92 +/- 1.98 0.002% * 0.2483% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 19.02 +/- 1.24 0.002% * 0.1679% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 18.65 +/- 0.97 0.003% * 0.0944% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 24.45 +/- 1.56 0.001% * 0.2714% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.03 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.81, residual support = 311.2: * O QE LYS+ 121 - HD3 LYS+ 121 2.45 +/- 0.15 95.239% * 61.9249% (1.00 5.85 319.14) = 97.039% kept HB3 HIS 122 - HD3 LYS+ 121 7.27 +/- 1.97 4.761% * 37.8022% (0.84 4.28 51.32) = 2.961% kept HG2 GLN 30 - HD3 LYS+ 121 24.89 +/- 2.32 0.000% * 0.1454% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 26.78 +/- 2.10 0.000% * 0.0949% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 28.75 +/- 1.28 0.000% * 0.0327% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1663 (3.94, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.72, residual support = 319.0: * T HA LYS+ 121 - HD3 LYS+ 121 4.01 +/- 0.56 66.541% * 99.1042% (1.00 10.00 6.73 319.14) = 99.958% kept QB SER 117 - HD3 LYS+ 121 5.10 +/- 1.64 30.907% * 0.0828% (0.84 1.00 0.02 0.02) = 0.039% HA ALA 120 - HD3 LYS+ 121 7.21 +/- 0.55 2.244% * 0.0757% (0.76 1.00 0.02 1.27) = 0.003% T HA LYS+ 65 - HD3 LYS+ 121 17.47 +/- 2.15 0.034% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 121 12.98 +/- 1.59 0.224% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 121 15.95 +/- 1.17 0.035% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 20.76 +/- 2.22 0.010% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 24.59 +/- 0.88 0.002% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 25.82 +/- 0.93 0.001% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 24.80 +/- 1.20 0.002% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (1.50, 1.52, 32.89 ppm): 1 diagonal assignment: HB3 LYS+ 121 - HB3 LYS+ 121 (0.26) kept Reference assignment not found: HD2 LYS+ 121 - HB3 LYS+ 121 Peak 1666 (1.52, 1.52, 32.89 ppm): 1 diagonal assignment: * HB3 LYS+ 121 - HB3 LYS+ 121 (0.70) kept Peak 1667 (1.15, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 7.74, residual support = 319.1: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.76 +/- 0.07 99.627% * 99.7211% (0.84 10.00 7.74 319.14) = 100.000% kept QG2 VAL 107 - HB3 LYS+ 121 8.53 +/- 0.36 0.119% * 0.0921% (0.77 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB3 LYS+ 121 7.79 +/- 0.68 0.235% * 0.0308% (0.26 1.00 0.02 0.56) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 12.01 +/- 1.05 0.017% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.86 +/- 0.82 0.001% * 0.0799% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 19.81 +/- 1.78 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 = 7.07, residual support = 319.1: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.29 +/- 0.02 99.943% * 99.5295% (0.84 10.00 7.07 319.14) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.29 +/- 0.13 0.045% * 0.0484% (0.41 1.00 0.02 2.47) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 14.38 +/- 1.34 0.002% * 0.3395% (0.28 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 10.73 +/- 0.28 0.010% * 0.0604% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 19.86 +/- 1.46 0.000% * 0.0222% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.95 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 = 8.86, residual support = 319.1: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.973% * 97.1314% (0.84 10.00 8.86 319.14) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 7.03 +/- 0.48 0.026% * 0.0300% (0.26 1.00 0.02 2.47) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 14.04 +/- 1.24 0.000% * 0.5110% (0.44 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 15.52 +/- 0.78 0.000% * 0.9692% (0.83 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 18.15 +/- 1.12 0.000% * 0.8711% (0.75 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 15.59 +/- 0.76 0.000% * 0.2701% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 15.31 +/- 0.33 0.000% * 0.0300% (0.26 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 17.61 +/- 1.39 0.000% * 0.0589% (0.51 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 18.36 +/- 0.58 0.000% * 0.0331% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 23.30 +/- 1.19 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 = 0.813, support = 6.73, residual support = 274.9: * QE LYS+ 121 - HB3 LYS+ 121 4.03 +/- 0.37 75.971% * 60.6949% (0.84 1.00 7.02 319.14) = 83.469% kept HB3 HIS 122 - HB3 LYS+ 121 5.12 +/- 0.71 24.024% * 38.0136% (0.70 1.00 5.27 51.32) = 16.531% kept T HG2 GLN 30 - HB3 LYS+ 121 22.94 +/- 1.38 0.002% * 1.1873% (0.57 10.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 25.06 +/- 1.34 0.001% * 0.0775% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 27.88 +/- 0.93 0.001% * 0.0267% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.35 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 = 8.25, residual support = 319.1: * O T HA LYS+ 121 - HB3 LYS+ 121 2.70 +/- 0.23 98.740% * 99.1042% (0.84 10.00 8.25 319.14) = 99.999% kept HA ALA 120 - HB3 LYS+ 121 6.31 +/- 0.10 0.660% * 0.0757% (0.64 1.00 0.02 1.27) = 0.001% QB SER 117 - HB3 LYS+ 121 6.47 +/- 0.55 0.571% * 0.0828% (0.70 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 15.62 +/- 1.00 0.003% * 0.3381% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB3 LYS+ 121 11.54 +/- 0.53 0.020% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 15.43 +/- 0.72 0.003% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 18.75 +/- 1.05 0.001% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 24.45 +/- 0.58 0.000% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 25.27 +/- 0.65 0.000% * 0.0937% (0.79 1.00 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 24.20 +/- 0.77 0.000% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1672 (1.52, 1.66, 32.89 ppm): 9 chemical-shift based assignments, quality = 0.792, support = 8.63, residual support = 319.1: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 72.489% * 55.3563% (0.84 10.00 8.86 319.14) = 77.287% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.07 +/- 0.09 27.506% * 42.8727% (0.65 10.00 7.84 319.14) = 22.713% kept T QD LYS+ 66 - HB2 LYS+ 121 10.56 +/- 1.13 0.002% * 0.6396% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 10.37 +/- 0.67 0.002% * 0.0554% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.83 +/- 1.08 0.000% * 0.3752% (0.57 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.69 +/- 0.57 0.001% * 0.0481% (0.73 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 17.66 +/- 0.84 0.000% * 0.4552% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.82 +/- 0.75 0.000% * 0.1653% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.56 +/- 0.72 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 = 0.78, support = 8.03, residual support = 312.9: * O T HB3 LYS+ 121 - HA LYS+ 121 2.70 +/- 0.23 43.785% * 52.0655% (0.84 10.00 8.25 319.14) = 83.359% kept T HD2 LYS+ 121 - HA LYS+ 121 3.65 +/- 0.32 8.644% * 40.3240% (0.65 10.00 7.53 319.14) = 12.746% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.73 +/- 0.55 46.730% * 2.2150% (0.04 10.00 5.27 163.36) = 3.785% kept T QD LYS+ 66 - HA LYS+ 65 5.63 +/- 0.58 0.800% * 3.7757% (0.06 10.00 5.50 27.88) = 0.110% T QD LYS+ 66 - HA LYS+ 121 10.65 +/- 1.10 0.015% * 0.6016% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.95 +/- 0.90 0.011% * 0.0521% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 16.84 +/- 1.15 0.001% * 0.3529% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.10 +/- 0.90 0.000% * 0.4282% (0.69 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.31 +/- 0.49 0.002% * 0.0453% (0.73 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.77 +/- 1.03 0.003% * 0.0269% (0.04 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.62 +/- 1.00 0.001% * 0.0327% (0.05 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.43 +/- 1.67 0.001% * 0.0253% (0.04 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.54 +/- 0.63 0.005% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.09 +/- 0.84 0.000% * 0.0303% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.02 +/- 0.79 0.000% * 0.0155% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 14.98 +/- 0.61 0.002% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.97 +/- 1.06 0.001% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.62 +/- 0.46 0.000% * 0.0028% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.958, support = 6.66, residual support = 312.5: * T HD3 LYS+ 121 - HA LYS+ 121 4.01 +/- 0.56 21.189% * 97.6597% (1.00 10.00 6.73 319.14) = 95.762% kept O T HG3 LYS+ 65 - HA LYS+ 65 2.97 +/- 0.67 75.486% * 1.2130% (0.01 10.00 5.27 163.36) = 4.237% kept QB ALA 61 - HA LYS+ 65 5.96 +/- 0.50 1.876% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 65 6.62 +/- 0.85 1.236% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 14.25 +/- 0.90 0.010% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.15 +/- 1.05 0.003% * 0.1933% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 121 12.52 +/- 2.21 0.030% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.47 +/- 2.15 0.005% * 0.0613% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 15.32 +/- 0.34 0.005% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 121 14.44 +/- 0.37 0.008% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 14.03 +/- 1.01 0.011% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 65 11.19 +/- 0.94 0.043% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.08 +/- 1.99 0.001% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.74 +/- 0.57 0.011% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 16.39 +/- 1.15 0.004% * 0.0153% (0.02 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 13.62 +/- 1.90 0.017% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.31 +/- 0.69 0.001% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 10.96 +/- 0.49 0.042% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 22.91 +/- 0.91 0.001% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 26.97 +/- 1.04 0.000% * 0.0942% (0.97 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.85 +/- 0.69 0.003% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.48 +/- 1.62 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 21.16 +/- 1.03 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 16.12 +/- 0.61 0.004% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.64 +/- 0.63 0.012% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 26.69 +/- 1.31 0.000% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 22.84 +/- 0.97 0.001% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 21.74 +/- 1.07 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.05 A, kept. Peak 1676 (2.75, 2.75, 41.87 ppm): 1 diagonal assignment: * QE LYS+ 121 - QE LYS+ 121 (1.00) kept Peak 1684 (0.24, 0.24, 62.25 ppm): 1 diagonal assignment: * QG2 THR 118 - QG2 THR 118 (0.80) kept Peak 1685 (3.69, 3.69, 26.01 ppm): 1 diagonal assignment: * HA THR 118 - HA THR 118 (0.80) kept Peak 1686 (3.88, 3.88, 26.66 ppm): 1 diagonal assignment: * HB THR 118 - HB THR 118 (1.00) kept Peak 1694 (1.98, 1.46, 42.01 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.17, residual support = 232.5: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.830% * 98.6779% (1.00 10.00 6.17 232.46) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 7.54 +/- 1.96 0.040% * 0.0927% (0.09 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 115 5.63 +/- 0.38 0.101% * 0.0305% (0.31 1.00 0.02 16.49) = 0.000% HG3 PRO 58 - HB3 LEU 115 7.61 +/- 0.74 0.020% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.47 +/- 1.28 0.001% * 0.7902% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.22 +/- 1.22 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.37 +/- 0.61 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 10.54 +/- 1.61 0.004% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 17.39 +/- 0.84 0.000% * 0.1158% (0.12 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 16.97 +/- 2.20 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.29 +/- 1.20 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.79 +/- 1.97 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 17.68 +/- 1.23 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 16.44 +/- 0.93 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 20.49 +/- 0.75 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.20 +/- 1.21 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1695 (1.46, 1.46, 42.01 ppm): 2 diagonal assignments: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept HB3 LEU 40 - HB3 LEU 40 (0.04) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 2 diagonal assignments: * QE LYS+ 112 - QE LYS+ 112 (0.70) kept HB3 ASP- 62 - HB3 ASP- 62 (0.07) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.96, residual support = 234.7: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.998% * 98.3538% (1.00 10.00 6.96 234.65) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 112 11.60 +/- 0.71 0.001% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 19.31 +/- 0.55 0.000% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 17.32 +/- 0.38 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 17.78 +/- 1.32 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 16.16 +/- 1.20 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 17.63 +/- 0.55 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 20.12 +/- 0.77 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 22.92 +/- 0.80 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 21.91 +/- 0.69 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 21.35 +/- 0.33 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 27.40 +/- 1.24 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 28.10 +/- 2.28 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 30.04 +/- 1.02 0.000% * 0.0882% (0.90 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 = 0.913, support = 4.22, residual support = 234.7: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 82.680% * 54.5977% (0.95 4.17 234.65) = 85.350% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.43 +/- 0.48 17.314% * 44.7542% (0.72 4.47 234.65) = 14.650% kept HG3 LYS+ 111 - HD3 LYS+ 112 9.13 +/- 0.86 0.006% * 0.0982% (0.36 0.02 24.83) = 0.000% QG2 THR 94 - HD3 LYS+ 112 13.23 +/- 0.64 0.000% * 0.2096% (0.76 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 23.92 +/- 1.32 0.000% * 0.2595% (0.94 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 22.24 +/- 0.81 0.000% * 0.0808% (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 = 0.992, support = 6.37, residual support = 307.9: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 77.721% * 92.2815% (1.00 6.48 313.71) = 98.155% kept QB GLU- 114 - HB3 LYS+ 111 2.44 +/- 0.84 22.277% * 6.0502% (0.57 0.75 1.35) = 1.845% kept HB ILE 119 - HB3 LYS+ 111 11.05 +/- 0.38 0.001% * 0.0634% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 21.87 +/- 0.89 0.000% * 0.2824% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 23.42 +/- 1.18 0.000% * 0.2472% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 23.89 +/- 0.72 0.000% * 0.2824% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 22.19 +/- 0.71 0.000% * 0.1387% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 22.80 +/- 1.98 0.000% * 0.1172% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 26.35 +/- 0.73 0.000% * 0.1387% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 30.42 +/- 0.72 0.000% * 0.2556% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 24.45 +/- 0.80 0.000% * 0.0634% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 26.51 +/- 0.98 0.000% * 0.0792% (0.28 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1725 (1.53, 1.53, 33.52 ppm): 1 diagonal assignment: * HB3 LYS+ 111 - HB3 LYS+ 111 (1.00) kept Peak 1743 (1.09, 1.09, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept Peak 1745 (1.15, 1.15, 62.58 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 55.1: * O T QG1 VAL 107 - HA VAL 107 2.18 +/- 0.06 99.967% * 99.7711% (1.00 10.00 3.63 55.06) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.94 +/- 0.73 0.004% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.46 +/- 1.08 0.018% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 10.15 +/- 0.53 0.010% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 18.53 +/- 1.51 0.000% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA VAL 107 19.21 +/- 0.32 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.33 +/- 0.76 0.000% * 0.0175% (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 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 2.58 +/- 0.06 99.904% * 99.7501% (1.00 10.00 3.63 55.06) = 100.000% kept HG2 LYS+ 121 - HA VAL 107 10.77 +/- 0.53 0.021% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA VAL 107 10.43 +/- 0.34 0.023% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.46 +/- 1.08 0.050% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 17.47 +/- 0.65 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.33 +/- 0.76 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.86, 4.80, 54.18 ppm): 14 chemical-shift based assignments, quality = 0.997, support = 3.14, residual support = 41.1: * O T HB3 ASP- 105 - HA ASP- 105 3.01 +/- 0.03 89.516% * 83.7596% (1.00 10.00 3.12 41.56) = 98.057% kept QB LYS+ 106 - HA ASP- 105 4.43 +/- 0.31 9.514% * 15.6071% (0.87 1.00 4.30 19.60) = 1.942% kept HB ILE 103 - HA ASP- 105 6.82 +/- 0.24 0.674% * 0.0830% (0.99 1.00 0.02 3.61) = 0.001% HG12 ILE 103 - HA ASP- 105 7.94 +/- 0.25 0.271% * 0.0129% (0.15 1.00 0.02 3.61) = 0.000% HG LEU 123 - HA ASP- 105 14.25 +/- 0.58 0.008% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 18.22 +/- 2.03 0.003% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 15.21 +/- 0.35 0.005% * 0.0376% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 19.09 +/- 0.38 0.001% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 20.55 +/- 0.50 0.001% * 0.0792% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 17.60 +/- 0.31 0.002% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 18.55 +/- 1.34 0.002% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 22.55 +/- 0.87 0.001% * 0.0836% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 22.30 +/- 0.47 0.001% * 0.0751% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 19.58 +/- 0.32 0.001% * 0.0147% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.87 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 = 3.15, residual support = 41.6: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.988% * 99.5527% (0.95 10.00 3.15 41.56) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 8.97 +/- 0.24 0.006% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 10.37 +/- 0.63 0.003% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 10.00 +/- 0.42 0.003% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 13.76 +/- 0.46 0.000% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 17.64 +/- 0.99 0.000% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 21.66 +/- 0.87 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 17.48 +/- 0.76 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 23.17 +/- 0.80 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1752 (1.86, 1.86, 47.73 ppm): 1 diagonal assignment: * HB3 ASP- 105 - HB3 ASP- 105 (1.00) kept Peak 1761 (1.56, 1.37, 25.37 ppm): 20 chemical-shift based assignments, quality = 0.818, support = 4.86, residual support = 142.6: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 63.3116% (1.00 1.00 4.64 136.06) = 64.554% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 34.7634% (0.49 1.00 5.25 154.61) = 35.446% kept T HB3 LYS+ 111 - HG3 LYS+ 106 11.87 +/- 0.98 0.001% * 0.4208% (0.15 10.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 102 11.85 +/- 1.20 0.001% * 0.0497% (0.18 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 19.60 +/- 0.63 0.000% * 0.2703% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 13.37 +/- 1.68 0.000% * 0.0200% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 15.47 +/- 1.08 0.000% * 0.0478% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 19.95 +/- 1.54 0.000% * 0.2084% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 17.59 +/- 1.59 0.000% * 0.0875% (0.32 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 20.66 +/- 1.37 0.000% * 0.1733% (0.64 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 21.24 +/- 1.87 0.000% * 0.1718% (0.63 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 21.00 +/- 1.51 0.000% * 0.1145% (0.42 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 17.82 +/- 0.92 0.000% * 0.0304% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 19.18 +/- 1.65 0.000% * 0.0380% (0.14 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 22.39 +/- 1.74 0.000% * 0.0767% (0.03 10.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 24.67 +/- 0.95 0.000% * 0.1135% (0.42 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 20.13 +/- 1.14 0.000% * 0.0177% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 24.11 +/- 0.96 0.000% * 0.0493% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 23.09 +/- 0.97 0.000% * 0.0087% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 28.02 +/- 0.89 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 = 4.26, residual support = 135.8: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.919% * 99.2815% (0.80 10.00 4.26 135.79) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.37 +/- 0.29 0.045% * 0.0900% (0.73 1.00 0.02 22.58) = 0.000% HB VAL 41 - HG13 ILE 103 6.84 +/- 0.77 0.034% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 11.44 +/- 0.54 0.001% * 0.0702% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 15.68 +/- 0.50 0.000% * 0.1237% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 16.42 +/- 0.48 0.000% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 18.22 +/- 0.43 0.000% * 0.0752% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 18.77 +/- 0.87 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 20.27 +/- 1.72 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 = 172.9: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.968% * 98.1285% (0.80 5.53 172.94) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 6.82 +/- 0.33 0.030% * 0.2333% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 12.95 +/- 1.44 0.001% * 0.1988% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 16.32 +/- 1.08 0.000% * 0.3977% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 16.72 +/- 1.11 0.000% * 0.3046% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 16.03 +/- 1.29 0.000% * 0.1106% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 15.55 +/- 0.99 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 19.36 +/- 0.49 0.000% * 0.3046% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 15.81 +/- 1.31 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 20.90 +/- 1.51 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 = 214.9: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.998% * 99.3078% (1.00 10.00 5.15 214.87) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 11.19 +/- 0.81 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 19.99 +/- 0.68 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 16.83 +/- 0.96 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 17.07 +/- 1.00 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 17.21 +/- 0.66 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 18.29 +/- 0.67 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 22.54 +/- 0.84 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1885 (-0.08, -0.08, 26.04 ppm): 1 diagonal assignment: * HG13 ILE 89 - HG13 ILE 89 (1.00) kept Peak 1887 (0.09, 0.09, 50.60 ppm): 1 diagonal assignment: * QD1 ILE 89 - QD1 ILE 89 (1.00) kept Peak 1902 (1.44, 1.44, 27.31 ppm): 5 diagonal assignments: * HG LEU 73 - HG LEU 73 (1.00) kept HG LEU 40 - HG LEU 40 (0.13) kept HG12 ILE 19 - HG12 ILE 19 (0.11) kept HG LEU 80 - HG LEU 80 (0.05) kept HG LEU 115 - HG LEU 115 (0.00) kept Peak 1909 (1.24, 1.24, 27.63 ppm): 2 diagonal assignments: * HG LEU 71 - HG LEU 71 (1.00) kept HG13 ILE 19 - HG13 ILE 19 (0.13) kept Peak 1923 (1.64, 1.64, 57.72 ppm): 1 diagonal assignment: * QB ALA 57 - QB ALA 57 (1.00) kept Peak 1924 (4.26, 1.64, 57.72 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 23.2: * O T HA ALA 57 - QB ALA 57 2.14 +/- 0.01 99.960% * 99.6237% (1.00 10.00 2.81 23.21) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.96 +/- 0.59 0.020% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 9.37 +/- 0.75 0.016% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.24 +/- 0.35 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 15.83 +/- 0.68 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 13.23 +/- 0.58 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 19.38 +/- 0.54 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 18.20 +/- 0.38 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 19.14 +/- 0.67 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 21.88 +/- 2.90 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.26, 4.26, 57.40 ppm): 1 diagonal assignment: * HA ALA 57 - HA ALA 57 (1.00) kept Peak 1933 (0.79, 0.79, 56.43 ppm): 1 diagonal assignment: * QD1 ILE 56 - QD1 ILE 56 (0.89) kept Peak 1940 (4.27, 4.27, 48.66 ppm): 1 diagonal assignment: * HA1 GLY 51 - HA1 GLY 51 (1.00) kept Peak 1941 (4.27, 3.94, 48.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 9.83: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.997% * 97.5263% (1.00 10.00 2.81 9.83) = 100.000% kept HA ALA 57 - HA2 GLY 51 10.82 +/- 0.77 0.002% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 13.58 +/- 0.57 0.000% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 21.36 +/- 0.87 0.000% * 0.4747% (0.49 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.51 +/- 0.55 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 17.98 +/- 0.75 0.000% * 0.0923% (0.95 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.33 +/- 0.52 0.000% * 0.5915% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 22.21 +/- 0.49 0.000% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 30.85 +/- 0.77 0.000% * 0.9560% (0.98 10.00 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 34.00 +/- 3.80 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 = 65.7: * O QG2 VAL 24 - QG1 VAL 24 2.04 +/- 0.06 99.999% * 97.0721% (1.00 1.00 2.70 65.73) = 100.000% kept T QG1 VAL 107 - QG1 VAL 24 16.01 +/- 1.28 0.001% * 1.7960% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 24 19.22 +/- 1.51 0.000% * 0.6951% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 23.94 +/- 1.46 0.000% * 0.4369% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2010 (4.81, 4.81, 31.51 ppm): 1 diagonal assignment: * HB THR 23 - HB THR 23 (1.00) kept Peak 2025 (0.69, 0.69, 58.05 ppm): 1 diagonal assignment: * QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 2031 (3.96, 3.96, 45.84 ppm): 1 diagonal assignment: * HA2 GLY 16 - HA2 GLY 16 (1.00) kept Peak 2038 (1.46, 1.46, 26.98 ppm): 3 diagonal assignments: * HG LEU 40 - HG LEU 40 (1.00) kept HG LEU 115 - HG LEU 115 (0.35) kept HG LEU 73 - HG LEU 73 (0.13) kept Peak 2039 (0.98, 0.98, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 40 - QD2 LEU 40 (1.00) kept Peak 2040 (0.98, 0.98, 27.63 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (1.00) kept Peak 2045 (1.35, 1.35, 27.95 ppm): 1 diagonal assignment: * HG LEU 98 - HG LEU 98 (1.00) kept Peak 2047 (4.99, 4.99, 52.22 ppm): 2 diagonal assignments: * HA LEU 67 - HA LEU 67 (1.00) kept HA ASP- 76 - HA ASP- 76 (0.04) kept Peak 2050 (0.91, 0.91, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 40 - QD1 LEU 40 (1.00) kept Peak 2051 (1.98, 1.98, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.53) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.89) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 2 diagonal assignments: * HG LEU 67 - HG LEU 67 (1.00) kept QG LYS+ 66 - QG LYS+ 66 (0.03) kept Peak 2056 (0.92, 0.92, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (1.00) kept Peak 2057 (3.84, 3.84, 51.93 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (1.00) kept Peak 2062 (3.33, 3.33, 50.60 ppm): 2 diagonal assignments: * HD3 PRO 68 - HD3 PRO 68 (1.00) kept HD3 PRO 93 - HD3 PRO 93 (0.18) kept Peak 2063 (3.75, 3.75, 50.60 ppm): 2 diagonal assignments: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept HD3 PRO 58 - HD3 PRO 58 (0.02) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 2 diagonal assignments: * HD3 PRO 58 - HD3 PRO 58 (0.89) kept HD2 PRO 68 - HD2 PRO 68 (0.01) kept Peak 2077 (1.98, 1.98, 28.60 ppm): 1 diagonal assignment: * HG3 PRO 58 - HG3 PRO 58 (1.00) kept Peak 2082 (1.36, 1.36, 34.10 ppm): 1 diagonal assignment: * HB3 PRO 93 - HB3 PRO 93 (1.00) kept Peak 2086 (1.68, 1.68, 24.81 ppm): 1 diagonal assignment: * HG3 PRO 93 - HG3 PRO 93 (1.00) kept Peak 2090 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 68 - HG2 PRO 68 (0.47) kept Peak 2091 (1.86, 1.86, 27.31 ppm): 2 diagonal assignments: * HG3 PRO 68 - HG3 PRO 68 (1.00) kept HG2 ARG+ 54 - HG2 ARG+ 54 (0.26) kept Peak 2094 (2.02, 2.02, 31.99 ppm): 1 diagonal assignment: * HB3 PRO 68 - HB3 PRO 68 (1.00) kept Peak 2097 (2.12, 2.12, 38.95 ppm): 1 diagonal assignment: * HG3 GLU- 100 - HG3 GLU- 100 (1.00) kept Peak 2111 (1.95, 1.95, 30.44 ppm): 1 diagonal assignment: * HB3 ARG+ 54 - HB3 ARG+ 54 (1.00) kept Peak 2115 (3.25, 3.25, 43.59 ppm): 1 diagonal assignment: * HD3 ARG+ 54 - HD3 ARG+ 54 (1.00) kept Peak 2117 (1.86, 1.86, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 54 - HG2 ARG+ 54 (1.00) kept HG3 PRO 68 - HG3 PRO 68 (0.26) kept Peak 2119 (1.60, 1.60, 27.63 ppm): 1 diagonal assignment: * HG3 ARG+ 54 - HG3 ARG+ 54 (1.00) kept Peak 2122 (2.15, 2.15, 30.04 ppm): 2 diagonal assignments: * QB GLU- 36 - QB GLU- 36 (1.00) kept HB3 GLU- 29 - HB3 GLU- 29 (0.27) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.27, residual support = 162.6: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.990% * 99.4743% (1.00 10.00 6.27 162.60) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.75 +/- 0.48 0.007% * 0.0918% (0.92 1.00 0.02 7.13) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 10.85 +/- 1.12 0.002% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 18.01 +/- 0.98 0.000% * 0.0775% (0.08 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 22.43 +/- 2.27 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 15.11 +/- 0.61 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 20.04 +/- 1.18 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 27.08 +/- 0.73 0.000% * 0.1999% (0.20 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 16.02 +/- 1.46 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 16.54 +/- 0.75 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 21.05 +/- 0.77 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 29.23 +/- 0.62 0.000% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 2134 (2.03, 2.03, 33.78 ppm): 3 diagonal assignments: * HG3 GLN 30 - HG3 GLN 30 (1.00) kept HB2 LYS+ 111 - HB2 LYS+ 111 (0.10) kept HB2 PRO 93 - HB2 PRO 93 (0.02) kept Peak 2141 (2.92, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.57, residual support = 154.6: * O QE LYS+ 33 - HG2 LYS+ 33 2.78 +/- 0.29 97.381% * 96.0943% (1.00 4.57 154.61) = 99.997% kept HB2 ASP- 78 - QG LYS+ 81 5.68 +/- 0.68 1.668% * 0.1304% (0.31 0.02 0.02) = 0.002% HB2 ASN 35 - HG2 LYS+ 33 7.93 +/- 0.60 0.230% * 0.1436% (0.34 0.02 0.65) = 0.000% HB2 ASP- 76 - QG LYS+ 81 6.87 +/- 0.65 0.527% * 0.0449% (0.11 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.65 +/- 0.97 0.042% * 0.4126% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.41 +/- 0.29 0.076% * 0.1384% (0.33 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 11.53 +/- 2.25 0.042% * 0.0650% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 13.14 +/- 1.06 0.011% * 0.1754% (0.42 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 13.94 +/- 0.87 0.009% * 0.1976% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 16.62 +/- 1.39 0.003% * 0.3775% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 18.57 +/- 0.53 0.001% * 0.2892% (0.69 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 19.50 +/- 1.48 0.001% * 0.2015% (0.48 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 20.09 +/- 1.64 0.001% * 0.2553% (0.61 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 20.33 +/- 1.58 0.001% * 0.2502% (0.59 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 19.93 +/- 1.37 0.001% * 0.2290% (0.54 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.77 +/- 1.55 0.001% * 0.0871% (0.21 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 19.21 +/- 0.98 0.001% * 0.0937% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 20.95 +/- 1.44 0.001% * 0.1652% (0.39 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 23.27 +/- 0.98 0.000% * 0.2723% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 22.21 +/- 0.92 0.000% * 0.1808% (0.43 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 19.23 +/- 1.52 0.001% * 0.0568% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 21.10 +/- 1.13 0.001% * 0.0687% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 19.41 +/- 1.39 0.001% * 0.0394% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 27.29 +/- 0.58 0.000% * 0.0311% (0.07 0.02 0.02) = 0.000% Distance limit 3.85 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 = 154.6: * O T HG2 LYS+ 33 - QB LYS+ 33 2.25 +/- 0.07 99.997% * 98.2551% (1.00 10.00 5.66 154.61) = 100.000% kept T QG LYS+ 81 - QB LYS+ 33 18.41 +/- 0.59 0.000% * 0.8207% (0.84 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 33 18.59 +/- 1.26 0.000% * 0.7509% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 15.55 +/- 0.52 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 33 14.73 +/- 0.42 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 19.76 +/- 1.13 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 25.12 +/- 0.68 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2145 (3.02, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.58, residual support = 212.9: * QE LYS+ 38 - HA LYS+ 38 4.59 +/- 0.22 76.200% * 98.0476% (1.00 1.00 4.58 212.94) = 99.964% kept QE LYS+ 99 - HA LYS+ 38 7.20 +/- 0.50 5.629% * 0.3839% (0.90 1.00 0.02 0.02) = 0.029% QE LYS+ 99 - HA GLU- 100 6.75 +/- 0.46 8.270% * 0.0232% (0.05 1.00 0.02 40.41) = 0.003% QE LYS+ 38 - HA GLU- 100 7.20 +/- 0.90 6.471% * 0.0259% (0.06 1.00 0.02 0.02) = 0.002% QE LYS+ 102 - HA LYS+ 38 12.67 +/- 1.21 0.214% * 0.3951% (0.92 1.00 0.02 0.02) = 0.001% QE LYS+ 102 - HA GLU- 100 8.31 +/- 0.75 2.763% * 0.0239% (0.06 1.00 0.02 0.02) = 0.001% T HB3 TRP 27 - HA LYS+ 38 16.72 +/- 0.43 0.034% * 0.9530% (0.22 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA LYS+ 38 14.03 +/- 0.27 0.096% * 0.0847% (0.20 1.00 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 16.99 +/- 0.59 0.031% * 0.0576% (0.01 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.67 +/- 0.28 0.292% * 0.0051% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.928, support = 4.56, residual support = 160.6: * O T QE LYS+ 65 - HG3 LYS+ 65 2.48 +/- 0.50 62.228% * 54.8141% (1.00 10.00 4.28 163.36) = 68.181% kept O T QE LYS+ 33 - HG3 LYS+ 33 2.86 +/- 0.63 37.498% * 42.4513% (0.77 10.00 5.17 154.61) = 31.819% kept HB2 ASN 35 - HG3 LYS+ 33 7.24 +/- 0.63 0.200% * 0.0287% (0.52 1.00 0.02 0.65) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.77 +/- 1.90 0.058% * 0.0457% (0.83 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 16.55 +/- 2.05 0.001% * 0.4916% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.47 +/- 1.32 0.001% * 0.4733% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 18.72 +/- 1.53 0.001% * 0.4001% (0.73 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 14.00 +/- 1.49 0.006% * 0.0271% (0.49 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 19.84 +/- 0.91 0.000% * 0.2301% (0.42 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 19.79 +/- 1.18 0.000% * 0.2063% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 13.78 +/- 0.65 0.003% * 0.0212% (0.39 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 16.85 +/- 1.10 0.001% * 0.0412% (0.75 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.32 +/- 1.19 0.000% * 0.4461% (0.81 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.94 +/- 1.36 0.001% * 0.0437% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 19.79 +/- 1.26 0.001% * 0.0430% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 18.27 +/- 1.03 0.001% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 20.44 +/- 0.91 0.000% * 0.0222% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.44 +/- 0.99 0.000% * 0.0529% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.33 +/- 1.00 0.000% * 0.0332% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 25.75 +/- 0.87 0.000% * 0.0506% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.20 +/- 1.73 0.000% * 0.0178% (0.32 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 23.79 +/- 1.34 0.000% * 0.0206% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 21.89 +/- 0.83 0.000% * 0.0086% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.76 +/- 0.94 0.000% * 0.0167% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 4.7, residual support = 92.9: * O T HB2 GLU- 29 - HG3 GLU- 29 2.50 +/- 0.31 99.971% * 99.1144% (1.00 10.00 4.70 92.87) = 100.000% kept T QG GLN 90 - HG3 GLU- 29 19.90 +/- 1.23 0.001% * 0.4444% (0.45 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 13.93 +/- 1.64 0.011% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG3 GLU- 29 14.58 +/- 1.98 0.007% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 15.59 +/- 1.54 0.004% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 15.92 +/- 0.97 0.002% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 16.47 +/- 1.43 0.003% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 19.65 +/- 1.11 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 26.80 +/- 1.57 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 24.97 +/- 1.01 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 28.02 +/- 1.86 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 4 structures by 0.18 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 92.9: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 100.000% * 99.6674% (1.00 10.00 4.31 92.87) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 15.46 +/- 0.84 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 17.75 +/- 0.89 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 17.63 +/- 1.13 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 25.59 +/- 1.49 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 27.10 +/- 1.03 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 23.83 +/- 1.08 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2192 (2.21, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.9: * O T QG GLN 17 - HB3 GLN 17 2.39 +/- 0.09 99.986% * 98.5118% (0.76 10.00 4.31 83.89) = 100.000% kept T HB VAL 70 - HB3 GLN 17 11.15 +/- 0.99 0.011% * 1.0767% (0.84 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 17.17 +/- 0.59 0.001% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 17.18 +/- 1.01 0.001% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 19.90 +/- 1.05 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 21.82 +/- 1.53 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 20.05 +/- 0.80 0.000% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 83.9: * O T HA GLN 17 - HB3 GLN 17 2.73 +/- 0.30 95.590% * 99.5390% (1.00 10.00 4.00 83.89) = 99.997% kept HA GLU- 15 - HB3 GLN 17 5.19 +/- 0.67 4.286% * 0.0564% (0.57 1.00 0.02 0.70) = 0.003% HA SER 13 - HB3 GLN 17 9.88 +/- 1.45 0.093% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 11.51 +/- 1.20 0.020% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 14.49 +/- 0.55 0.005% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 17.06 +/- 1.05 0.002% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 18.79 +/- 1.47 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 16.70 +/- 0.80 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2196 (2.01, 1.79, 31.50 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.9: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.915% * 97.4347% (1.00 10.00 4.00 83.89) = 99.999% kept T QB GLU- 15 - HB3 GLN 17 6.31 +/- 0.35 0.049% * 0.9743% (1.00 10.00 0.02 0.70) = 0.000% T HB3 PRO 68 - HB3 GLN 17 9.68 +/- 2.66 0.009% * 0.7802% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 GLN 17 7.47 +/- 0.88 0.022% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 12.67 +/- 1.42 0.001% * 0.4006% (0.41 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 11.03 +/- 1.69 0.002% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 12.44 +/- 1.05 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 20.40 +/- 1.30 0.000% * 0.0922% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 20.34 +/- 0.89 0.000% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 17.51 +/- 1.01 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 23.75 +/- 0.91 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 23.65 +/- 1.35 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 = 0.938, support = 3.06, residual support = 48.4: * O T HB3 GLU- 14 - HA GLU- 14 2.79 +/- 0.18 75.773% * 72.0932% (1.00 10.00 2.96 48.99) = 90.188% kept O T HG3 MET 11 - HA MET 11 3.57 +/- 0.53 22.156% * 26.7625% (0.37 10.00 4.00 43.16) = 9.789% kept T HG3 MET 11 - HA GLU- 14 8.70 +/- 2.33 1.982% * 0.6820% (0.95 10.00 0.02 0.02) = 0.022% T HB3 GLU- 14 - HA MET 11 9.66 +/- 1.67 0.086% * 0.2829% (0.39 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.12 +/- 1.44 0.002% * 0.0351% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 21.80 +/- 1.49 0.000% * 0.0625% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.24 +/- 0.98 0.001% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 23.85 +/- 1.95 0.000% * 0.0138% (0.19 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 28.83 +/- 2.85 0.000% * 0.0245% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 27.30 +/- 3.48 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 27.83 +/- 1.34 0.000% * 0.0111% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 34.79 +/- 3.14 0.000% * 0.0044% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2207 (2.01, 2.01, 31.54 ppm): 2 diagonal assignments: * QB GLU- 15 - QB GLU- 15 (0.99) kept HB2 GLN 17 - HB2 GLN 17 (0.98) kept Peak 2213 (4.91, 4.91, 52.55 ppm): 1 diagonal assignment: * HA MET 92 - HA MET 92 (1.00) kept Peak 2215 (1.89, 1.89, 34.43 ppm): 1 diagonal assignment: * HB2 MET 92 - HB2 MET 92 (1.00) kept Peak 2216 (1.69, 1.69, 34.43 ppm): 1 diagonal assignment: * HB3 MET 92 - HB3 MET 92 (1.00) kept Peak 2219 (1.89, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 63.8: * O T HB2 MET 92 - HA MET 92 2.82 +/- 0.30 99.405% * 99.5277% (1.00 10.00 3.87 63.85) = 100.000% kept HB ILE 56 - HA MET 92 8.14 +/- 0.46 0.209% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA MET 92 7.75 +/- 0.62 0.344% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 11.57 +/- 0.34 0.025% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 13.38 +/- 0.97 0.013% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 16.28 +/- 0.50 0.003% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 20.44 +/- 0.39 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 29.39 +/- 0.34 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 23.14 +/- 0.38 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 26.61 +/- 2.24 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 33.63 +/- 3.53 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.19, residual support = 63.8: * O T HB3 MET 92 - HA MET 92 2.70 +/- 0.27 94.723% * 99.1929% (1.00 10.00 4.19 63.85) = 99.996% kept HG3 PRO 93 - HA MET 92 4.48 +/- 0.20 5.092% * 0.0758% (0.76 1.00 0.02 1.47) = 0.004% QG1 ILE 56 - HA MET 92 8.09 +/- 0.30 0.155% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 12.47 +/- 1.07 0.019% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 13.09 +/- 0.53 0.009% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 15.75 +/- 0.46 0.003% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 22.56 +/- 0.40 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 21.86 +/- 1.30 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 28.13 +/- 0.39 0.000% * 0.2208% (0.22 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 24.68 +/- 0.56 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.06 A, kept. Peak 2221 (2.31, 2.31, 33.13 ppm): 1 diagonal assignment: * HG2 MET 92 - HG2 MET 92 (1.00) kept Peak 2222 (2.24, 2.24, 33.13 ppm): 1 diagonal assignment: * HG3 MET 92 - HG3 MET 92 (1.00) kept Peak 2223 (2.31, 4.91, 52.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.49, residual support = 63.8: * O T HG2 MET 92 - HA MET 92 2.86 +/- 0.23 88.227% * 99.5593% (1.00 10.00 2.49 63.85) = 99.991% kept HG2 PRO 52 - HA MET 92 5.04 +/- 1.88 11.734% * 0.0644% (0.65 1.00 0.02 0.02) = 0.009% QG GLU- 114 - HA MET 92 11.04 +/- 0.75 0.030% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 13.67 +/- 0.53 0.008% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 25.20 +/- 0.49 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 31.06 +/- 0.40 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 30.09 +/- 3.48 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.04 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 63.8: * O T HG3 MET 92 - HA MET 92 3.26 +/- 0.67 99.039% * 99.3565% (1.00 10.00 3.97 63.85) = 99.999% kept QG GLN 90 - HA MET 92 7.80 +/- 0.74 0.736% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 92 11.18 +/- 0.56 0.100% * 0.1966% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 11.24 +/- 0.43 0.096% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 16.47 +/- 0.29 0.009% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 17.01 +/- 0.43 0.008% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 17.33 +/- 1.08 0.008% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 24.12 +/- 0.90 0.001% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 23.93 +/- 1.98 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 27.40 +/- 0.70 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 22.69 +/- 1.28 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2226 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 2228 (2.04, 1.87, 37.27 ppm): 11 chemical-shift based assignments, quality = 0.913, support = 0.0198, residual support = 0.556: HB VAL 108 - QB LYS+ 106 4.33 +/- 0.10 98.633% * 5.6720% (0.92 1.00 0.02 0.56) = 98.936% kept T HB2 GLN 30 - QB LYS+ 106 16.31 +/- 0.58 0.035% * 61.4442% (1.00 10.00 0.02 0.02) = 0.385% HB2 PRO 93 - QB LYS+ 106 10.87 +/- 0.34 0.402% * 3.4787% (0.57 1.00 0.02 0.02) = 0.248% HB ILE 119 - QB LYS+ 106 12.64 +/- 0.42 0.163% * 6.1444% (1.00 1.00 0.02 0.02) = 0.178% HB2 LYS+ 111 - QB LYS+ 106 10.17 +/- 0.52 0.632% * 1.3680% (0.22 1.00 0.02 0.02) = 0.153% HB3 GLU- 100 - QB LYS+ 106 15.56 +/- 0.26 0.046% * 6.0900% (0.99 1.00 0.02 0.02) = 0.050% HB2 ARG+ 54 - QB LYS+ 106 17.65 +/- 0.54 0.022% * 5.3298% (0.87 1.00 0.02 0.02) = 0.021% HG3 GLN 30 - QB LYS+ 106 18.36 +/- 0.68 0.017% * 5.3298% (0.87 1.00 0.02 0.02) = 0.016% HB3 PRO 68 - QB LYS+ 106 18.81 +/- 1.08 0.016% * 2.9908% (0.49 1.00 0.02 0.02) = 0.008% QB GLU- 15 - QB LYS+ 106 18.61 +/- 0.88 0.016% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% HB2 GLN 17 - QB LYS+ 106 18.68 +/- 0.59 0.016% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% Distance limit 3.30 A violated in 20 structures by 1.03 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 = 26.9: O HN ASP- 76 - HA VAL 75 2.23 +/- 0.04 99.637% * 99.5163% (0.76 4.64 26.86) = 99.999% kept HN HIS 22 - HA VAL 75 5.83 +/- 0.47 0.362% * 0.2731% (0.49 0.02 0.02) = 0.001% HN VAL 108 - HA VAL 75 16.78 +/- 0.31 0.001% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.53, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.14, residual support = 83.1: O HN VAL 75 - HA VAL 75 2.93 +/- 0.01 99.487% * 99.5914% (0.90 5.14 83.14) = 99.998% kept HN ASP- 78 - HA VAL 75 7.08 +/- 0.20 0.513% * 0.4086% (0.95 0.02 0.02) = 0.002% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2231 (4.88, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.75, residual support = 17.3: HA PHE 45 - HB VAL 75 3.37 +/- 0.52 99.926% * 89.9031% (0.45 0.75 17.33) = 99.996% kept HA VAL 41 - HB VAL 75 11.79 +/- 0.90 0.071% * 5.1606% (0.97 0.02 0.02) = 0.004% HA HIS 122 - HB VAL 75 20.07 +/- 1.29 0.003% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 1 structures by 0.16 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 17.3: QD PHE 45 - HB VAL 75 3.63 +/- 0.31 99.990% * 98.4856% (0.87 2.00 17.33) = 100.000% kept HD2 HIS 122 - HB VAL 75 17.44 +/- 1.06 0.009% * 0.7799% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 23.55 +/- 1.72 0.001% * 0.7345% (0.65 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.11 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.429, support = 0.02, residual support = 1.24: HZ2 TRP 27 - HB VAL 75 7.07 +/- 0.83 98.482% * 2.4118% (0.20 1.00 0.02 1.99) = 61.584% kept T HZ PHE 72 - HB VAL 75 14.55 +/- 1.25 1.518% * 97.5882% (0.80 10.00 0.02 0.02) = 38.416% kept Distance limit 3.97 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 = 4.37, residual support = 83.1: O HN VAL 75 - HB VAL 75 2.80 +/- 0.57 99.201% * 99.7022% (0.99 4.37 83.14) = 99.998% kept HN ASP- 78 - HB VAL 75 7.63 +/- 0.60 0.799% * 0.2978% (0.65 0.02 0.02) = 0.002% Distance limit 3.15 A violated in 0 structures by 0.15 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 17.3: T QE PHE 45 - QG1 VAL 75 2.93 +/- 0.30 99.882% * 99.5846% (0.34 10.00 2.31 17.33) = 100.000% kept QD PHE 72 - QG1 VAL 75 9.42 +/- 0.90 0.103% * 0.1536% (0.53 1.00 0.02 0.02) = 0.000% HZ PHE 72 - QG1 VAL 75 13.05 +/- 1.14 0.015% * 0.2618% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.04 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 17.3: QD PHE 45 - QG1 VAL 75 2.53 +/- 0.50 99.996% * 99.5615% (1.00 2.96 17.33) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 15.25 +/- 1.07 0.003% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 20.24 +/- 1.35 0.001% * 0.2083% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.01 A, kept. Peak 2237 (8.53, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.898, support = 5.05, residual support = 80.4: HN VAL 75 - QG1 VAL 75 3.11 +/- 0.73 93.140% * 68.2391% (0.90 5.14 83.14) = 96.685% kept HN ASP- 78 - QG1 VAL 75 5.56 +/- 0.58 6.860% * 31.7609% (0.95 2.27 0.02) = 3.315% kept Distance limit 3.69 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 = 26.9: HN ASP- 76 - QG1 VAL 75 3.07 +/- 0.67 99.010% * 99.1034% (0.41 4.97 26.86) = 99.998% kept HN HIS 22 - QG1 VAL 75 7.12 +/- 0.43 0.923% * 0.1920% (0.20 0.02 0.02) = 0.002% HN VAL 108 - QG1 VAL 75 12.32 +/- 0.77 0.066% * 0.7046% (0.73 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 5 structures by 0.21 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 2.85 +/- 0.57 99.772% * 98.7151% (0.76 0.75 2.49) = 99.999% kept QE LYS+ 81 - QG2 VAL 75 9.01 +/- 0.65 0.223% * 0.6032% (0.18 0.02 0.02) = 0.001% QE LYS+ 111 - QG2 VAL 75 16.74 +/- 0.53 0.005% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.05 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.551, support = 0.75, residual support = 6.97: HZ3 TRP 27 - QG2 VAL 75 3.45 +/- 0.73 78.012% * 36.9740% (0.45 0.75 1.99) = 67.546% kept HZ PHE 45 - QG2 VAL 75 4.69 +/- 0.60 21.988% * 63.0260% (0.76 0.75 17.33) = 32.454% kept Distance limit 3.25 A violated in 0 structures by 0.25 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 1.8, residual support = 17.3: QE PHE 45 - QG2 VAL 75 3.97 +/- 0.12 98.732% * 98.5868% (0.97 1.80 17.33) = 99.986% kept QD PHE 72 - QG2 VAL 75 8.41 +/- 0.33 1.137% * 1.1307% (1.00 0.02 0.02) = 0.013% HZ PHE 72 - QG2 VAL 75 12.06 +/- 0.51 0.131% * 0.2826% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.26 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.79, support = 0.749, residual support = 1.96: HE3 TRP 27 - QG2 VAL 75 2.74 +/- 0.70 87.744% * 71.2500% (0.80 0.75 1.99) = 98.368% kept HD2 HIS 22 - QG2 VAL 75 5.52 +/- 0.89 4.320% * 19.8087% (0.20 0.84 0.02) = 1.346% kept HN THR 23 - QG2 VAL 75 4.61 +/- 0.33 7.829% * 2.2899% (0.97 0.02 0.02) = 0.282% QE PHE 95 - QG2 VAL 75 9.56 +/- 0.54 0.084% * 2.3258% (0.98 0.02 0.02) = 0.003% QD PHE 55 - QG2 VAL 75 15.29 +/- 0.71 0.006% * 2.0582% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 75 14.36 +/- 0.36 0.007% * 1.5350% (0.65 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 VAL 75 13.17 +/- 0.87 0.011% * 0.7324% (0.31 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.94, residual support = 83.1: HN VAL 75 - QG2 VAL 75 3.15 +/- 0.25 99.375% * 99.5752% (0.90 4.94 83.14) = 99.997% kept HN ASP- 78 - QG2 VAL 75 7.46 +/- 0.19 0.625% * 0.4248% (0.95 0.02 0.02) = 0.003% Distance limit 3.45 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 6.72 +/- 0.44 98.480% * 48.3894% (0.61 0.02 0.02) = 98.381% kept HN VAL 108 - QG2 VAL 75 13.59 +/- 0.31 1.520% * 51.6106% (0.65 0.02 0.02) = 1.619% kept Distance limit 3.86 A violated in 20 structures by 2.84 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.74, residual support = 36.1: O HN ASP- 76 - HB3 ASP- 76 3.00 +/- 0.37 99.998% * 97.1339% (0.15 3.74 36.10) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.34 +/- 0.56 0.002% * 2.8661% (0.84 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.05 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.7, residual support = 36.1: O HN ASP- 76 - HB2 ASP- 76 2.50 +/- 0.41 99.780% * 98.1898% (0.41 3.70 36.10) = 99.999% kept HN HIS 22 - HB2 ASP- 76 7.25 +/- 0.99 0.205% * 0.2557% (0.20 0.02 0.02) = 0.001% HN VAL 108 - HB2 ASP- 76 18.63 +/- 0.53 0.001% * 0.9384% (0.73 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 13.26 +/- 1.53 0.010% * 0.0381% (0.03 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 16.94 +/- 0.78 0.001% * 0.1951% (0.15 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 16.64 +/- 1.31 0.002% * 0.0792% (0.06 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 21.54 +/- 0.49 0.000% * 0.1105% (0.09 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 23.33 +/- 0.96 0.000% * 0.1400% (0.11 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 22.28 +/- 0.48 0.000% * 0.0532% (0.04 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 0.539, residual support = 0.02: HN LEU 80 - HA THR 77 4.98 +/- 0.96 98.972% * 86.8650% (0.38 0.54 0.02) = 99.937% kept HN CYS 53 - HA THR 77 12.88 +/- 0.92 0.571% * 5.2020% (0.61 0.02 0.02) = 0.035% HN THR 26 - HA THR 77 13.35 +/- 0.33 0.417% * 5.5483% (0.65 0.02 0.02) = 0.027% HN ALA 34 - HA THR 77 19.66 +/- 0.47 0.041% * 2.3846% (0.28 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 16 structures by 1.49 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.73, residual support = 29.5: O HN ASP- 78 - HA THR 77 3.51 +/- 0.04 98.611% * 99.3559% (0.65 4.73 29.46) = 99.991% kept HN VAL 75 - HA THR 77 7.17 +/- 0.23 1.389% * 0.6441% (0.99 0.02 0.34) = 0.009% Distance limit 3.74 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 = 4.02, residual support = 37.8: O HN THR 77 - HA THR 77 2.76 +/- 0.02 100.000% *100.0000% (0.53 4.02 37.79) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2250 (6.87, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.25, residual support = 8.7: T QD PHE 45 - QG2 THR 77 2.91 +/- 0.41 100.000% *100.0000% (0.80 10.00 2.25 8.70) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.08 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 3.59, residual support = 12.0: HN THR 46 - QG2 THR 77 2.96 +/- 0.42 75.065% * 98.1632% (0.87 3.60 12.02) = 99.854% kept HN MET 92 - QG2 THR 77 4.68 +/- 1.59 24.829% * 0.4322% (0.69 0.02 0.02) = 0.145% HN LYS+ 74 - QG2 THR 77 9.31 +/- 0.31 0.098% * 0.6167% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 14.23 +/- 0.49 0.007% * 0.3310% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 26.20 +/- 3.38 0.001% * 0.4569% (0.73 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.02, residual support = 37.8: HN THR 77 - QG2 THR 77 2.15 +/- 0.18 100.000% *100.0000% (0.87 4.02 37.79) = 100.000% kept Distance limit 3.00 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 = 8.19: HA ALA 20 - HB2 LYS+ 74 3.34 +/- 0.47 99.861% * 98.6222% (0.61 1.50 8.19) = 99.998% kept HA LEU 71 - HB2 LYS+ 74 10.59 +/- 0.54 0.139% * 1.3778% (0.64 0.02 0.02) = 0.002% Distance limit 3.64 A violated in 0 structures by 0.05 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.96, residual support = 8.19: HA ALA 20 - HB3 LYS+ 74 2.49 +/- 0.39 99.987% * 99.2963% (0.76 2.96 8.19) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 11.46 +/- 0.45 0.013% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.94, 1.41, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 172.9: O HA LYS+ 74 - HB3 LYS+ 74 2.98 +/- 0.05 99.969% * 99.6597% (0.80 6.07 172.94) = 100.000% kept HA THR 94 - HB3 LYS+ 74 12.51 +/- 0.42 0.019% * 0.2489% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 13.54 +/- 0.68 0.012% * 0.0914% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 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 = 129.2: O T HA PRO 93 - HB2 PRO 93 2.30 +/- 0.00 100.000% * 99.9221% (0.49 10.00 5.98 129.17) = 100.000% kept T HA PRO 93 - HG3 GLN 30 18.49 +/- 0.68 0.000% * 0.0779% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.504, support = 1.47, residual support = 1.19: HB3 MET 92 - HB3 PRO 93 5.56 +/- 0.45 9.105% * 75.1071% (0.41 1.00 1.82 1.47) = 80.585% kept QG1 ILE 56 - HB3 PRO 93 3.65 +/- 0.22 90.447% * 1.8024% (0.90 1.00 0.02 0.02) = 19.211% kept T HB2 LEU 73 - HB3 PRO 93 12.65 +/- 0.84 0.064% * 11.3785% (0.57 10.00 0.02 0.02) = 0.086% T HD2 LYS+ 111 - HB3 PRO 93 11.33 +/- 0.81 0.116% * 6.2032% (0.31 10.00 0.02 0.02) = 0.085% QD LYS+ 106 - HB3 PRO 93 11.63 +/- 0.44 0.094% * 1.5359% (0.76 1.00 0.02 0.02) = 0.017% HB ILE 89 - HB3 PRO 93 10.55 +/- 0.31 0.165% * 0.7543% (0.38 1.00 0.02 0.02) = 0.015% QD LYS+ 99 - HB3 PRO 93 18.99 +/- 0.55 0.005% * 1.6093% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 99 - HB3 PRO 93 19.96 +/- 0.82 0.004% * 1.6093% (0.80 1.00 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 0 structures by 0.30 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 129.2: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.933% * 98.1724% (0.80 5.98 129.17) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 7.82 +/- 2.10 0.047% * 0.2817% (0.69 0.02 0.21) = 0.000% HB VAL 108 - HB3 PRO 93 8.41 +/- 0.93 0.011% * 0.1686% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 PRO 93 9.54 +/- 0.43 0.004% * 0.2817% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 9.45 +/- 0.88 0.005% * 0.1996% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 13.84 +/- 0.49 0.000% * 0.0913% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 22.38 +/- 2.08 0.000% * 0.3134% (0.76 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 17.90 +/- 0.86 0.000% * 0.0913% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 29.42 +/- 3.68 0.000% * 0.3283% (0.80 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 24.92 +/- 0.37 0.000% * 0.0718% (0.18 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2259 (5.06, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.1, residual support = 129.2: O HA PRO 93 - HB3 PRO 93 2.73 +/- 0.00 100.000% *100.0000% (0.92 5.10 129.17) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2260 (6.87, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QD PHE 45 - HB3 PRO 93 6.90 +/- 0.65 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.96 A violated in 20 structures by 2.94 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.13, residual support = 14.9: QD1 ILE 19 - HG2 GLN 30 3.72 +/- 0.22 98.524% * 96.3080% (0.95 2.13 14.93) = 99.990% kept QG1 VAL 43 - HG2 GLN 30 8.69 +/- 0.52 0.678% * 0.6552% (0.69 0.02 0.02) = 0.005% QG2 VAL 18 - HG2 GLN 30 9.99 +/- 0.66 0.303% * 0.8554% (0.90 0.02 0.02) = 0.003% QG1 VAL 41 - HG2 GLN 30 9.50 +/- 0.37 0.380% * 0.4643% (0.49 0.02 0.02) = 0.002% QG2 THR 46 - HG2 GLN 30 11.88 +/- 0.57 0.103% * 0.9205% (0.97 0.02 0.02) = 0.001% QD2 LEU 104 - HG2 GLN 30 17.01 +/- 0.36 0.011% * 0.7967% (0.84 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.11 A, kept. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 5.89: T QG2 THR 26 - HG2 GLN 30 2.68 +/- 0.57 99.913% * 87.3618% (0.61 10.00 0.75 5.89) = 99.999% kept T HD3 LYS+ 74 - HG2 GLN 30 12.73 +/- 0.72 0.013% * 2.1746% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 GLN 30 9.88 +/- 0.68 0.067% * 0.1310% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 19.03 +/- 0.87 0.001% * 3.8324% (1.00 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 22.94 +/- 1.38 0.000% * 2.7891% (0.73 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 24.33 +/- 1.84 0.000% * 2.9354% (0.76 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 16.90 +/- 1.70 0.003% * 0.2638% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 18.37 +/- 0.48 0.002% * 0.2789% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 25.75 +/- 0.97 0.000% * 0.2330% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.67, residual support = 234.7: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.83 +/- 0.15 99.989% * 99.8036% (0.95 10.00 6.67 234.65) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 14.29 +/- 0.41 0.007% * 0.1018% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 15.08 +/- 0.80 0.005% * 0.0946% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 6.23, residual support = 234.7: O T HA LYS+ 112 - HB3 LYS+ 112 2.75 +/- 0.22 99.995% * 99.8561% (0.73 10.00 6.23 234.65) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 16.38 +/- 0.57 0.002% * 0.0617% (0.45 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 16.22 +/- 0.77 0.003% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 27.42 +/- 1.60 0.000% * 0.0516% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 5.66, residual support = 234.7: O HN LYS+ 112 - HB3 LYS+ 112 3.18 +/- 0.29 99.988% * 99.1296% (0.97 5.66 234.65) = 100.000% kept HN MET 92 - HB3 LYS+ 112 15.95 +/- 1.17 0.007% * 0.0809% (0.22 0.02 0.02) = 0.000% HN THR 46 - HB3 LYS+ 112 18.35 +/- 0.69 0.003% * 0.1363% (0.38 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 21.30 +/- 0.64 0.001% * 0.2908% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 36.59 +/- 3.42 0.000% * 0.3624% (1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.71, residual support = 234.7: O HN LYS+ 112 - HB2 LYS+ 112 2.18 +/- 0.43 99.917% * 98.7193% (0.84 5.71 234.65) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.60 +/- 0.61 0.081% * 0.1077% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 18.65 +/- 0.28 0.001% * 0.2915% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.77 +/- 0.50 0.001% * 0.1190% (0.29 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 21.10 +/- 0.22 0.000% * 0.1278% (0.31 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 23.62 +/- 2.66 0.000% * 0.2257% (0.55 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 21.81 +/- 0.60 0.000% * 0.1412% (0.34 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 36.86 +/- 3.55 0.000% * 0.2678% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.02 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.82, residual support = 6.02: HA PHE 72 - HB VAL 42 2.54 +/- 0.53 99.792% * 99.2317% (0.85 2.82 6.02) = 100.000% kept HA MET 96 - HB VAL 42 7.85 +/- 0.13 0.205% * 0.1596% (0.19 0.02 0.02) = 0.000% HA PHE 72 - HB2 LYS+ 112 19.75 +/- 0.50 0.001% * 0.4960% (0.60 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 112 17.11 +/- 0.23 0.002% * 0.1127% (0.14 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.4, residual support = 80.8: O HN VAL 42 - HB VAL 42 2.44 +/- 0.08 94.169% * 58.6702% (0.80 5.46 83.96) = 95.991% kept HN LEU 73 - HB VAL 42 4.22 +/- 0.63 5.675% * 40.6595% (0.80 3.79 4.64) = 4.009% kept HN ILE 19 - HB VAL 42 7.39 +/- 0.62 0.145% * 0.0647% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 11.68 +/- 0.20 0.008% * 0.1505% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.71 +/- 0.39 0.002% * 0.1062% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 19.74 +/- 0.42 0.000% * 0.1516% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 21.49 +/- 0.40 0.000% * 0.1516% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 21.29 +/- 0.41 0.000% * 0.0457% (0.17 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2271 (7.30, 1.39, 32.90 ppm): 10 chemical-shift based assignments, quality = 0.388, support = 1.49, residual support = 4.87: QD PHE 55 - HB2 LYS+ 112 3.75 +/- 0.68 90.794% * 7.9546% (0.12 0.99 3.07) = 50.669% kept QD PHE 60 - HB VAL 42 6.07 +/- 0.59 7.967% * 88.2050% (0.66 2.00 6.73) = 49.300% kept HE3 TRP 27 - HB VAL 42 9.40 +/- 0.88 0.647% * 0.2878% (0.22 0.02 0.02) = 0.013% HN LYS+ 66 - HB VAL 42 9.83 +/- 0.19 0.376% * 0.3209% (0.24 0.02 0.02) = 0.008% QD PHE 60 - HB2 LYS+ 112 11.10 +/- 0.22 0.177% * 0.6225% (0.47 0.02 0.02) = 0.008% HN LYS+ 81 - HB VAL 42 19.10 +/- 0.63 0.007% * 1.1440% (0.86 0.02 0.02) = 0.001% QD PHE 55 - HB VAL 42 16.76 +/- 0.64 0.017% * 0.2284% (0.17 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 LYS+ 112 17.24 +/- 0.73 0.013% * 0.2265% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 112 27.28 +/- 0.68 0.001% * 0.8073% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LYS+ 112 24.26 +/- 0.55 0.002% * 0.2031% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.16 A, kept. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.464, support = 0.9, residual support = 6.02: T QD PHE 72 - HB VAL 42 3.54 +/- 0.29 89.218% * 80.8671% (0.46 10.00 0.89 6.02) = 97.574% kept HZ PHE 72 - HB VAL 42 5.20 +/- 0.45 10.282% * 17.4396% (0.78 1.00 1.13 6.02) = 2.425% kept QE PHE 45 - HB VAL 42 8.59 +/- 0.38 0.477% * 0.1172% (0.30 1.00 0.02 0.02) = 0.001% T QD PHE 72 - HB2 LYS+ 112 16.18 +/- 0.40 0.011% * 1.2759% (0.32 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB2 LYS+ 112 17.53 +/- 1.03 0.007% * 0.2175% (0.55 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 17.78 +/- 0.69 0.006% * 0.0827% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 2273 (8.88, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 2.86, residual support = 15.4: O HN GLY 101 - HA1 GLY 101 2.50 +/- 0.17 99.984% * 95.0955% (0.14 2.86 15.44) = 99.999% kept HN LEU 40 - HA1 GLY 101 10.99 +/- 1.34 0.016% * 4.9045% (1.00 0.02 0.02) = 0.001% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2274 (8.87, 3.52, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.86, residual support = 15.4: O HN GLY 101 - HA2 GLY 101 2.92 +/- 0.03 99.964% * 98.5295% (0.38 2.86 15.44) = 99.999% kept HN LEU 40 - HA2 GLY 101 11.17 +/- 0.73 0.036% * 1.4705% (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 2.48 +/- 0.20 99.998% * 99.8120% (0.84 1.70 5.11) = 100.000% kept HN VAL 18 - HA ALA 12 15.52 +/- 1.40 0.002% * 0.1880% (0.13 0.02 0.02) = 0.000% Distance limit 3.36 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 +/- 0.16 99.998% * 98.8834% (0.85 2.45 12.17) = 100.000% kept HN ASN 35 - HA ALA 12 19.83 +/- 2.95 0.001% * 0.4990% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 27.49 +/- 1.64 0.000% * 0.3088% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 32.09 +/- 1.88 0.000% * 0.3088% (0.33 0.02 0.02) = 0.000% Distance limit 3.77 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 2.60 +/- 0.29 99.997% * 97.7084% (0.46 2.31 12.17) = 100.000% kept HN ASN 35 - QB ALA 12 16.78 +/- 2.30 0.002% * 1.6015% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 20.48 +/- 2.11 0.000% * 0.3038% (0.17 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 23.07 +/- 1.67 0.000% * 0.3862% (0.21 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2278 (8.39, 4.29, 56.56 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 3.42, residual support = 12.4: O HN ALA 12 - HA MET 11 2.55 +/- 0.10 99.616% * 97.5363% (0.65 3.42 12.41) = 99.999% kept HN ALA 12 - HA GLU- 14 7.40 +/- 1.28 0.381% * 0.2239% (0.25 0.02 0.02) = 0.001% HN ASN 35 - HA GLU- 14 17.01 +/- 1.65 0.001% * 0.0770% (0.09 0.02 0.02) = 0.000% HN ASN 35 - HA MET 11 21.82 +/- 3.22 0.000% * 0.1963% (0.22 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 22.45 +/- 1.25 0.000% * 0.2771% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 29.63 +/- 2.36 0.000% * 0.7061% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 26.55 +/- 1.10 0.000% * 0.2771% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 34.10 +/- 2.98 0.000% * 0.7061% (0.80 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.38, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.55, residual support = 12.4: HN ALA 12 - HG3 MET 11 3.77 +/- 0.29 97.494% * 98.7193% (0.97 3.55 12.41) = 99.995% kept HN ALA 12 - HB3 GLU- 14 7.92 +/- 1.38 2.477% * 0.1973% (0.34 0.02 0.02) = 0.005% HN ASN 35 - HB3 GLU- 14 16.61 +/- 2.25 0.020% * 0.1158% (0.20 0.02 0.02) = 0.000% HN ASN 35 - HG3 MET 11 21.77 +/- 3.29 0.004% * 0.3260% (0.57 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 21.99 +/- 1.87 0.004% * 0.0841% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 29.38 +/- 2.68 0.001% * 0.2367% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 26.28 +/- 1.86 0.001% * 0.0841% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 33.74 +/- 2.93 0.000% * 0.2367% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2280 (8.32, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 2.11, residual support = 6.68: O HN GLU- 14 - HA SER 13 2.45 +/- 0.20 99.970% * 92.2013% (0.92 2.11 6.68) = 100.000% kept HN GLN 30 - HA SER 13 14.88 +/- 2.94 0.008% * 0.7573% (0.80 0.02 0.02) = 0.000% HN GLN 30 - HA SER 37 13.33 +/- 0.14 0.004% * 0.4047% (0.43 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 13.68 +/- 0.53 0.004% * 0.4156% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 37 13.83 +/- 0.35 0.003% * 0.3670% (0.39 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 16.00 +/- 2.44 0.002% * 0.4665% (0.49 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 16.90 +/- 3.05 0.003% * 0.2919% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 17.80 +/- 1.29 0.001% * 0.4583% (0.48 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 17.68 +/- 0.34 0.001% * 0.4583% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 15.09 +/- 0.15 0.002% * 0.1560% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 18.63 +/- 2.20 0.001% * 0.4047% (0.43 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 21.30 +/- 1.64 0.000% * 0.7573% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.51 +/- 0.35 0.000% * 0.4156% (0.44 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 22.51 +/- 1.73 0.000% * 0.5284% (0.56 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 18.53 +/- 0.36 0.001% * 0.1767% (0.19 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 24.12 +/- 2.15 0.000% * 0.6867% (0.73 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 28.42 +/- 2.52 0.000% * 0.6867% (0.73 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 25.21 +/- 0.58 0.000% * 0.3670% (0.39 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2281 (8.93, 4.41, 58.75 ppm): 9 chemical-shift based assignments, quality = 0.679, support = 0.02, residual support = 0.02: HN ILE 19 - HA SER 13 11.97 +/- 1.58 23.808% * 21.8157% (0.99 0.02 0.02) = 43.283% kept HN LEU 73 - HA THR 46 11.33 +/- 0.67 28.667% * 7.5418% (0.34 0.02 0.02) = 18.017% kept HN ILE 19 - HA THR 46 12.98 +/- 0.76 12.672% * 13.2032% (0.60 0.02 0.02) = 13.943% kept HN VAL 42 - HA SER 37 12.66 +/- 0.28 14.548% * 6.6588% (0.30 0.02 0.02) = 8.073% kept HN LEU 73 - HA SER 13 15.50 +/- 1.81 4.691% * 12.4613% (0.57 0.02 0.02) = 4.871% kept HN VAL 42 - HA THR 46 14.81 +/- 0.28 5.694% * 7.5418% (0.34 0.02 0.02) = 3.579% kept HN ILE 19 - HA SER 37 16.42 +/- 0.60 3.179% * 11.6574% (0.53 0.02 0.02) = 3.089% kept HN VAL 42 - HA SER 13 16.80 +/- 1.89 2.906% * 12.4613% (0.57 0.02 0.02) = 3.017% kept HN LEU 73 - HA SER 37 15.91 +/- 0.47 3.834% * 6.6588% (0.30 0.02 0.02) = 2.128% kept Distance limit 3.27 A violated in 20 structures by 5.83 A, eliminated. Peak unassigned. Peak 2282 (7.91, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 3.41, residual support = 25.3: O HN SER 37 - HB3 SER 37 2.57 +/- 0.32 99.983% * 97.3369% (0.83 3.41 25.26) = 100.000% kept HN SER 37 - QB SER 13 14.13 +/- 3.14 0.009% * 0.4367% (0.63 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 14.26 +/- 1.90 0.005% * 0.1653% (0.24 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.95 +/- 0.56 0.001% * 0.2161% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 22.72 +/- 0.81 0.000% * 0.4809% (0.70 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 23.28 +/- 0.83 0.000% * 0.3680% (0.53 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 24.71 +/- 0.61 0.000% * 0.5643% (0.82 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 26.48 +/- 2.03 0.000% * 0.4318% (0.63 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.667, support = 0.0198, residual support = 0.0198: HA PHE 59 - HB3 GLU- 14 19.46 +/- 1.70 60.075% * 22.8936% (0.69 0.02 0.02) = 72.295% kept HA TRP 87 - HB3 GLU- 14 27.92 +/- 2.18 7.189% * 33.2545% (1.00 0.02 0.02) = 12.567% kept HA LEU 104 - HB3 GLU- 14 25.95 +/- 1.61 10.965% * 12.5086% (0.38 0.02 0.02) = 7.210% kept HA PHE 59 - HG3 MET 11 26.76 +/- 2.69 10.807% * 8.1279% (0.24 0.02 0.02) = 4.617% kept HA ASP- 113 - HB3 GLU- 14 29.61 +/- 1.80 4.775% * 5.1424% (0.15 0.02 0.02) = 1.291% kept HA TRP 87 - HG3 MET 11 34.68 +/- 3.43 2.008% * 11.8063% (0.35 0.02 0.02) = 1.246% kept HA LEU 104 - HG3 MET 11 33.00 +/- 2.45 2.711% * 4.4409% (0.13 0.02 0.02) = 0.633% HA ASP- 113 - HG3 MET 11 36.88 +/- 2.88 1.469% * 1.8257% (0.05 0.02 0.02) = 0.141% Distance limit 3.47 A violated in 20 structures by 14.47 A, eliminated. Peak unassigned. Peak 2285 (8.33, 1.92, 30.50 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.76, residual support = 49.0: O HN GLU- 14 - HB3 GLU- 14 3.08 +/- 0.35 94.818% * 97.8217% (0.92 3.76 48.99) = 99.990% kept HN GLU- 14 - HG3 MET 11 7.90 +/- 2.03 5.157% * 0.1847% (0.33 0.02 0.02) = 0.010% HN GLN 30 - HB3 GLU- 14 14.12 +/- 2.32 0.018% * 0.1923% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 19.28 +/- 1.86 0.002% * 0.5587% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 22.81 +/- 1.81 0.001% * 0.5636% (1.00 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 19.41 +/- 3.67 0.003% * 0.0683% (0.12 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 26.42 +/- 2.40 0.000% * 0.1983% (0.35 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 26.84 +/- 2.18 0.000% * 0.1567% (0.28 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 29.46 +/- 2.64 0.000% * 0.2001% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 33.06 +/- 3.70 0.000% * 0.0556% (0.10 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2286 (8.34, 2.08, 30.50 ppm): 12 chemical-shift based assignments, quality = 0.487, support = 3.76, residual support = 49.0: O HN GLU- 14 - HB2 GLU- 14 3.00 +/- 0.64 99.061% * 96.8581% (0.49 3.76 48.99) = 99.998% kept HN GLU- 14 - HG2 MET 11 7.87 +/- 1.68 0.921% * 0.1929% (0.18 0.02 0.02) = 0.002% HN ASN 35 - HB2 GLU- 14 16.45 +/- 2.13 0.009% * 0.4351% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 19.42 +/- 1.63 0.003% * 0.6847% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 22.80 +/- 1.70 0.001% * 0.7686% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 19.93 +/- 1.31 0.002% * 0.1007% (0.10 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 21.63 +/- 2.95 0.001% * 0.1629% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 26.00 +/- 2.36 0.000% * 0.2564% (0.24 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 29.15 +/- 2.38 0.000% * 0.2878% (0.27 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 25.48 +/- 1.92 0.001% * 0.0758% (0.07 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 27.41 +/- 0.68 0.000% * 0.1130% (0.11 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 29.93 +/- 1.03 0.000% * 0.0640% (0.06 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.6, residual support = 7.6: O HN GLY 16 - HA GLU- 15 2.63 +/- 0.10 99.988% * 96.9657% (0.97 2.60 7.60) = 100.000% kept HN GLY 16 - HA LEU 40 13.03 +/- 1.20 0.008% * 0.6032% (0.78 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 16.09 +/- 1.45 0.002% * 0.1383% (0.18 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 19.61 +/- 0.70 0.001% * 0.5005% (0.65 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 22.26 +/- 0.71 0.000% * 0.4293% (0.56 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 23.78 +/- 0.70 0.000% * 0.6189% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 24.01 +/- 0.61 0.000% * 0.5309% (0.69 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 21.56 +/- 0.81 0.000% * 0.0984% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 26.57 +/- 0.87 0.000% * 0.1147% (0.15 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2290 (8.81, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.37, residual support = 99.4: O HN ASN 28 - HA ASN 28 2.80 +/- 0.02 99.999% * 99.6015% (0.84 5.37 99.40) = 100.000% kept HN ASN 69 - HA ASN 28 18.47 +/- 0.73 0.001% * 0.3985% (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 = 2.53, residual support = 18.6: T HB2 LEU 31 - HA ASN 28 2.54 +/- 0.38 99.738% * 93.5437% (0.38 10.00 2.53 18.58) = 99.999% kept T QB ALA 84 - HA ASN 28 12.15 +/- 0.45 0.011% * 2.4869% (1.00 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ASN 28 8.53 +/- 0.46 0.082% * 0.0935% (0.38 1.00 0.02 0.37) = 0.000% HG3 LYS+ 33 - HA ASN 28 9.48 +/- 1.53 0.096% * 0.0621% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASN 28 10.86 +/- 0.62 0.024% * 0.2405% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASN 28 10.57 +/- 0.67 0.029% * 0.1311% (0.53 1.00 0.02 0.79) = 0.000% HB3 ASP- 44 - HA ASN 28 13.85 +/- 0.79 0.005% * 0.1905% (0.76 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 12.10 +/- 0.49 0.011% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 23.32 +/- 1.65 0.000% * 2.2353% (0.90 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 17.61 +/- 0.88 0.001% * 0.1512% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 17.35 +/- 1.20 0.002% * 0.1025% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 19.44 +/- 0.76 0.001% * 0.2492% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 18.64 +/- 0.75 0.001% * 0.1612% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 22.33 +/- 0.95 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 26.85 +/- 0.92 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 29.13 +/- 0.39 0.000% * 0.1213% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 3.67, residual support = 18.6: HG LEU 31 - HA ASN 28 3.28 +/- 0.63 98.713% * 97.6783% (0.61 3.67 18.58) = 99.991% kept QD2 LEU 73 - HA ASN 28 7.50 +/- 0.37 1.281% * 0.6701% (0.76 0.02 0.37) = 0.009% QD1 ILE 56 - HA ASN 28 19.60 +/- 0.40 0.004% * 0.8462% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 23.46 +/- 1.23 0.001% * 0.6701% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 23.29 +/- 1.00 0.001% * 0.1353% (0.15 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.12 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 2.87 +/- 0.13 99.999% * 98.8274% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 21.53 +/- 0.77 0.001% * 0.6312% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 27.04 +/- 0.64 0.000% * 0.5414% (0.69 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2294 (7.70, 3.96, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.48, residual support = 18.4: O HN GLN 17 - HA2 GLY 16 3.46 +/- 0.03 99.565% * 97.5816% (0.65 3.48 18.38) = 99.998% kept HD21 ASN 69 - HA2 GLY 16 10.08 +/- 2.08 0.344% * 0.3889% (0.45 0.02 0.02) = 0.001% HN ALA 61 - HA2 GLY 16 11.45 +/- 0.79 0.086% * 0.4222% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 24.86 +/- 0.88 0.001% * 0.6946% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 18.99 +/- 0.79 0.004% * 0.1338% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 26.24 +/- 0.68 0.001% * 0.4222% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 26.88 +/- 1.11 0.000% * 0.3566% (0.41 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2295 (7.70, 4.04, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.48, residual support = 18.4: O HN GLN 17 - HA1 GLY 16 3.23 +/- 0.04 99.390% * 97.5816% (0.65 3.48 18.38) = 99.998% kept HD21 ASN 69 - HA1 GLY 16 8.90 +/- 1.87 0.531% * 0.3889% (0.45 0.02 0.02) = 0.002% HN ALA 61 - HA1 GLY 16 10.84 +/- 0.58 0.075% * 0.4222% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 23.54 +/- 1.10 0.001% * 0.6946% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 18.33 +/- 0.89 0.003% * 0.1338% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 25.10 +/- 0.82 0.000% * 0.4222% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 25.91 +/- 1.15 0.000% * 0.3566% (0.41 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2296 (8.64, 4.04, 45.84 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.6, residual support = 5.2: O HN GLY 16 - HA1 GLY 16 2.32 +/- 0.14 100.000% * 97.5105% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 20.45 +/- 0.54 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 26.25 +/- 0.69 0.000% * 1.3227% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 22.28 +/- 1.23 0.000% * 0.2624% (0.20 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 25.51 +/- 1.28 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% Distance limit 3.43 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 = 83.9: O T HB3 GLN 17 - QG GLN 17 2.39 +/- 0.09 98.632% * 99.0943% (0.58 10.00 4.31 83.89) = 99.999% kept QB LYS+ 65 - QG GLN 17 6.08 +/- 0.93 0.653% * 0.1251% (0.74 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - HB VAL 70 6.46 +/- 0.19 0.261% * 0.0260% (0.15 1.00 0.02 33.03) = 0.000% QB LYS+ 66 - HB VAL 70 6.49 +/- 0.41 0.281% * 0.0109% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HB VAL 70 11.15 +/- 0.99 0.011% * 0.2030% (0.12 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 9.34 +/- 0.69 0.032% * 0.0533% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG GLN 17 11.00 +/- 1.07 0.013% * 0.1271% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 8.65 +/- 0.51 0.047% * 0.0256% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 9.29 +/- 0.49 0.031% * 0.0066% (0.04 1.00 0.02 2.71) = 0.000% HB2 LYS+ 99 - HB VAL 70 9.96 +/- 1.08 0.028% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 16.90 +/- 1.31 0.001% * 0.0891% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 13.81 +/- 1.16 0.003% * 0.0238% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 41 - QG GLN 17 15.23 +/- 0.96 0.002% * 0.0323% (0.19 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 20.39 +/- 1.00 0.000% * 0.1163% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 13.97 +/- 0.56 0.003% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 18.40 +/- 0.89 0.001% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 18.18 +/- 0.91 0.001% * 0.0182% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 20.13 +/- 0.79 0.000% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2298 (7.70, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.494, support = 5.63, residual support = 83.9: HN GLN 17 - QG GLN 17 2.85 +/- 0.56 94.736% * 98.1184% (0.49 5.63 83.89) = 99.996% kept HD21 ASN 69 - HB VAL 70 5.40 +/- 0.90 4.591% * 0.0495% (0.07 0.02 26.28) = 0.002% HN ALA 61 - QG GLN 17 8.61 +/- 0.90 0.338% * 0.2623% (0.37 0.02 0.02) = 0.001% HN GLN 17 - HB VAL 70 8.69 +/- 1.06 0.245% * 0.0714% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 11.97 +/- 1.29 0.034% * 0.2416% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 11.18 +/- 0.38 0.040% * 0.0537% (0.08 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 14.88 +/- 1.42 0.005% * 0.0831% (0.12 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 21.17 +/- 0.88 0.001% * 0.4315% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 17.82 +/- 0.58 0.003% * 0.0884% (0.13 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 21.69 +/- 0.97 0.001% * 0.2623% (0.37 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 21.61 +/- 1.13 0.001% * 0.2215% (0.31 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 20.53 +/- 0.48 0.001% * 0.0537% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 17.14 +/- 0.71 0.003% * 0.0170% (0.02 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 22.52 +/- 1.05 0.001% * 0.0454% (0.06 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2299 (8.27, 2.21, 33.80 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.81, residual support = 51.2: HN VAL 18 - QG GLN 17 3.58 +/- 0.25 99.039% * 99.7451% (0.76 5.81 51.16) = 99.999% kept HN SER 13 - QG GLN 17 9.33 +/- 1.50 0.668% * 0.0766% (0.17 0.02 0.02) = 0.001% HN VAL 18 - HB VAL 70 10.02 +/- 0.86 0.258% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 15.88 +/- 1.44 0.015% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 17.29 +/- 1.64 0.010% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 17.22 +/- 0.76 0.009% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.02 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.29, residual support = 83.9: O HN GLN 17 - HB3 GLN 17 3.12 +/- 0.32 99.733% * 98.3978% (0.65 5.29 83.89) = 99.999% kept HN ALA 61 - HB3 GLN 17 9.42 +/- 0.94 0.239% * 0.2797% (0.49 0.02 0.02) = 0.001% HD21 ASN 69 - HB3 GLN 17 13.57 +/- 1.35 0.022% * 0.2577% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 16.66 +/- 0.92 0.005% * 0.0887% (0.15 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 23.62 +/- 0.57 0.001% * 0.4602% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 24.18 +/- 0.63 0.001% * 0.2797% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 24.01 +/- 1.04 0.001% * 0.2363% (0.41 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2301 (8.27, 1.79, 31.50 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.47, residual support = 51.2: HN VAL 18 - HB3 GLN 17 3.64 +/- 0.16 99.775% * 99.8372% (1.00 5.47 51.16) = 100.000% kept HN SER 13 - HB3 GLN 17 10.86 +/- 1.30 0.217% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 17.83 +/- 1.13 0.008% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.9: O T HB3 GLN 17 - HA GLN 17 2.73 +/- 0.30 96.729% * 99.4149% (0.76 10.00 4.00 83.89) = 99.996% kept QB LYS+ 65 - HA GLN 17 5.03 +/- 0.61 3.095% * 0.1255% (0.97 1.00 0.02 0.02) = 0.004% QB LYS+ 66 - HA GLN 17 8.26 +/- 0.52 0.143% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 17 11.14 +/- 0.53 0.025% * 0.1275% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 17.11 +/- 1.34 0.002% * 0.0894% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 15.53 +/- 0.76 0.003% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 21.11 +/- 1.04 0.001% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 18.65 +/- 0.87 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 20.62 +/- 0.63 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 83.9: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.598% * 94.0226% (0.18 10.00 4.00 83.89) = 99.999% kept T HB3 GLN 17 - QB GLU- 15 6.31 +/- 0.35 0.049% * 1.0553% (0.21 10.00 0.02 0.70) = 0.001% QB LYS+ 66 - HB3 PRO 68 6.41 +/- 1.41 0.239% * 0.1269% (0.25 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HB3 PRO 68 9.68 +/- 2.66 0.009% * 2.3590% (0.46 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 PRO 68 6.86 +/- 1.08 0.039% * 0.2979% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 6.75 +/- 0.83 0.040% * 0.1187% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 8.75 +/- 0.87 0.009% * 0.1333% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QB GLU- 15 9.23 +/- 1.27 0.007% * 0.1354% (0.27 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 11.73 +/- 0.51 0.001% * 0.3026% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 10.19 +/- 0.92 0.003% * 0.0568% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 10.41 +/- 0.63 0.002% * 0.0506% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 12.27 +/- 0.38 0.001% * 0.1206% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 19.37 +/- 1.62 0.000% * 0.2768% (0.54 1.00 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 13.88 +/- 1.43 0.000% * 0.0344% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 15.71 +/- 0.70 0.000% * 0.0770% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 15.92 +/- 1.75 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 17.31 +/- 1.47 0.000% * 0.0845% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 18.94 +/- 1.39 0.000% * 0.1238% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 22.37 +/- 0.87 0.000% * 0.2120% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 16.71 +/- 0.81 0.000% * 0.0307% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 16.50 +/- 1.31 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 20.97 +/- 0.99 0.000% * 0.0949% (0.19 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 22.58 +/- 1.00 0.000% * 0.1103% (0.22 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 20.79 +/- 1.07 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 19.64 +/- 1.41 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 20.53 +/- 0.84 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 21.90 +/- 0.50 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2304 (4.75, 2.01, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.187, support = 2.96, residual support = 35.5: O HA PRO 68 - HB3 PRO 68 2.32 +/- 0.09 98.953% * 99.4311% (0.19 2.96 35.54) = 99.997% kept HA PRO 68 - QB GLU- 15 6.08 +/- 1.74 1.014% * 0.3008% (0.08 0.02 0.02) = 0.003% HA PRO 68 - HB2 GLN 17 9.81 +/- 2.29 0.034% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2305 (8.27, 2.01, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.241, support = 5.47, residual support = 51.2: HN VAL 18 - HB2 GLN 17 2.30 +/- 0.05 99.746% * 97.9601% (0.24 5.47 51.16) = 99.999% kept HN VAL 18 - QB GLU- 15 8.16 +/- 0.20 0.051% * 0.4018% (0.27 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 10.64 +/- 2.15 0.019% * 0.8982% (0.61 0.02 0.02) = 0.000% HN SER 13 - QB GLU- 15 7.03 +/- 0.91 0.172% * 0.0897% (0.06 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 14.50 +/- 2.79 0.003% * 0.2004% (0.14 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 11.93 +/- 1.29 0.007% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 14.66 +/- 1.23 0.002% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 17.56 +/- 0.73 0.001% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 21.20 +/- 0.90 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2306 (8.28, 4.42, 54.38 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.47, residual support = 51.2: O HN VAL 18 - HA GLN 17 2.59 +/- 0.02 99.999% * 99.7203% (0.84 5.47 51.16) = 100.000% kept HN GLU- 29 - HA GLN 17 18.00 +/- 0.66 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 24.06 +/- 0.59 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2307 (0.38, 4.42, 54.38 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 1.22, residual support = 2.45: T QB ALA 64 - HA GLN 17 2.62 +/- 0.41 99.865% * 97.4195% (0.69 10.00 1.22 2.45) = 99.998% kept T QG1 VAL 42 - HA GLN 17 8.40 +/- 0.45 0.132% * 1.1285% (0.49 10.00 0.02 0.02) = 0.002% T QB ALA 47 - HA GLN 17 16.99 +/- 0.82 0.002% * 1.4061% (0.61 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA GLN 17 18.36 +/- 1.46 0.001% * 0.0459% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.03 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 78.1: O HN VAL 18 - HB VAL 18 2.34 +/- 0.44 99.998% * 99.6934% (0.84 4.99 78.06) = 100.000% kept HN GLU- 29 - HB VAL 18 16.30 +/- 0.66 0.002% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 20.42 +/- 0.98 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 1 structures by 0.05 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 6.7: T HB2 PHE 72 - HA VAL 18 2.74 +/- 0.58 96.785% * 99.1293% (0.49 10.00 1.50 6.70) = 99.991% kept HA ALA 64 - HA VAL 18 5.57 +/- 0.54 3.213% * 0.2662% (0.98 1.00 0.02 8.59) = 0.009% T HB3 ASN 35 - HA VAL 18 17.37 +/- 0.69 0.003% * 0.6045% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.02 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.81, residual support = 22.8: O HN ILE 19 - HA VAL 18 2.22 +/- 0.04 99.105% * 98.8300% (0.73 4.81 22.78) = 99.995% kept HN LEU 73 - HA VAL 18 4.98 +/- 0.39 0.856% * 0.5220% (0.92 0.02 0.02) = 0.005% HN VAL 42 - HA VAL 18 8.42 +/- 0.65 0.039% * 0.5220% (0.92 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 18 17.10 +/- 0.36 0.000% * 0.1259% (0.22 0.02 0.02) = 0.000% Distance limit 2.74 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 = 0.451, support = 0.0196, residual support = 1.21: HG LEU 73 - QG1 VAL 18 6.08 +/- 0.74 25.834% * 8.7275% (0.61 0.02 0.02) = 53.083% kept QB ALA 61 - QG1 VAL 18 5.02 +/- 0.51 68.924% * 2.2202% (0.15 0.02 3.33) = 36.027% kept HG LEU 67 - QG1 VAL 18 10.66 +/- 1.02 0.922% * 14.3572% (1.00 0.02 0.02) = 3.118% kept HB3 LEU 115 - QG1 VAL 18 11.39 +/- 0.90 0.526% * 14.2618% (0.99 0.02 0.02) = 1.765% kept HG LEU 40 - QG1 VAL 18 11.55 +/- 1.35 0.479% * 14.2618% (0.99 0.02 0.02) = 1.607% kept QG LYS+ 66 - QG1 VAL 18 10.08 +/- 0.63 1.022% * 5.9156% (0.41 0.02 0.02) = 1.423% kept HB3 LEU 67 - QG1 VAL 18 9.68 +/- 0.86 1.346% * 3.5880% (0.25 0.02 0.02) = 1.137% kept HG LEU 115 - QG1 VAL 18 12.23 +/- 1.08 0.342% * 9.8840% (0.69 0.02 0.02) = 0.796% HB3 LEU 40 - QG1 VAL 18 11.79 +/- 1.58 0.456% * 6.4511% (0.45 0.02 0.02) = 0.692% QB ALA 120 - QG1 VAL 18 14.15 +/- 0.69 0.128% * 9.8840% (0.69 0.02 0.02) = 0.297% HG2 LYS+ 102 - QG1 VAL 18 19.09 +/- 1.59 0.023% * 10.4487% (0.73 0.02 0.02) = 0.056% Distance limit 2.83 A violated in 20 structures by 1.79 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 = 9.37: T QB ALA 34 - QG1 VAL 41 2.02 +/- 0.16 99.777% * 97.8928% (0.49 10.00 2.96 9.37) = 100.000% kept T QB ALA 34 - QG2 VAL 18 9.49 +/- 0.46 0.011% * 0.7481% (0.37 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QG2 VAL 18 6.37 +/- 0.55 0.136% * 0.0474% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.76 +/- 0.58 0.034% * 0.0352% (0.18 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 13.18 +/- 0.42 0.001% * 0.6207% (0.31 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 9.81 +/- 0.70 0.009% * 0.0932% (0.46 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 12.05 +/- 0.43 0.002% * 0.1284% (0.64 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 12.89 +/- 0.45 0.002% * 0.1220% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 13.60 +/- 0.22 0.001% * 0.1680% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 8.67 +/- 0.31 0.018% * 0.0053% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 13.66 +/- 0.37 0.001% * 0.0501% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 15.33 +/- 0.63 0.001% * 0.0383% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 17.71 +/- 0.67 0.000% * 0.0269% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 11.73 +/- 0.74 0.003% * 0.0019% (0.01 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.13 +/- 0.40 0.001% * 0.0066% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 13.80 +/- 0.46 0.001% * 0.0033% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 14.16 +/- 0.39 0.001% * 0.0027% (0.01 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 19.20 +/- 0.36 0.000% * 0.0090% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2313 (1.82, 0.76, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.835, support = 3.7, residual support = 72.0: O T HB VAL 41 - QG1 VAL 41 2.14 +/- 0.00 90.411% * 97.9411% (0.84 10.00 3.70 71.95) = 99.997% kept HB2 LEU 71 - QG1 VAL 41 4.26 +/- 0.35 1.650% * 0.0805% (0.69 1.00 0.02 3.91) = 0.002% QB LYS+ 102 - QD2 LEU 104 3.50 +/- 0.48 6.626% * 0.0053% (0.04 1.00 0.02 0.12) = 0.000% QB LYS+ 65 - QG2 VAL 18 5.89 +/- 0.67 0.289% * 0.0651% (0.55 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 18 5.48 +/- 0.67 0.438% * 0.0177% (0.15 1.00 0.02 51.16) = 0.000% QB LYS+ 102 - QG1 VAL 41 7.24 +/- 0.84 0.076% * 0.0979% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG1 VAL 41 6.92 +/- 0.37 0.085% * 0.0805% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 18 7.69 +/- 0.58 0.048% * 0.0865% (0.74 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 11.13 +/- 0.55 0.005% * 0.7485% (0.64 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 7.68 +/- 0.76 0.052% * 0.0526% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.46 +/- 0.48 0.025% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.71 +/- 0.38 0.264% * 0.0043% (0.04 1.00 0.02 39.44) = 0.000% HG2 PRO 93 - QG2 VAL 18 10.35 +/- 1.05 0.009% * 0.0878% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 12.18 +/- 0.33 0.003% * 0.1132% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 13.80 +/- 0.26 0.001% * 0.0851% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 13.00 +/- 0.90 0.002% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 13.22 +/- 0.96 0.002% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 14.56 +/- 0.63 0.001% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 15.98 +/- 0.52 0.001% * 0.0748% (0.64 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.23 +/- 0.40 0.000% * 0.1149% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 10.74 +/- 0.32 0.006% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 16.43 +/- 1.09 0.000% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 14.55 +/- 0.71 0.001% * 0.0232% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 12.22 +/- 0.50 0.003% * 0.0061% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 20.79 +/- 1.29 0.000% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 13.70 +/- 0.88 0.001% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 15.34 +/- 0.37 0.001% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 17.57 +/- 0.31 0.000% * 0.0062% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 20.53 +/- 1.18 0.000% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 19.03 +/- 0.50 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.575, support = 2.66, residual support = 13.9: HB3 LEU 40 - QG1 VAL 41 5.05 +/- 0.09 7.148% * 83.6917% (0.46 3.83 20.34) = 67.857% kept HG2 LYS+ 65 - QG2 VAL 18 5.78 +/- 1.74 26.142% * 8.5208% (0.76 0.24 0.02) = 25.268% kept HB2 LYS+ 74 - QG2 VAL 18 3.99 +/- 1.18 63.993% * 0.9352% (0.99 0.02 0.99) = 6.789% kept QG2 THR 26 - QG2 VAL 18 8.57 +/- 0.56 0.319% * 0.7882% (0.84 0.02 0.02) = 0.028% QD LYS+ 66 - QG2 VAL 18 8.80 +/- 1.07 0.459% * 0.2912% (0.31 0.02 0.02) = 0.015% HB3 LEU 40 - QD2 LEU 104 7.14 +/- 0.74 1.154% * 0.0879% (0.09 0.02 0.02) = 0.012% QG2 THR 26 - QG1 VAL 41 9.57 +/- 0.23 0.154% * 0.6023% (0.64 0.02 0.02) = 0.011% HB3 LEU 40 - QG2 VAL 18 10.75 +/- 0.98 0.090% * 0.5723% (0.61 0.02 0.02) = 0.006% HG LEU 115 - QG2 VAL 18 10.68 +/- 0.96 0.102% * 0.3541% (0.38 0.02 0.02) = 0.004% HB2 LYS+ 74 - QG1 VAL 41 12.50 +/- 0.52 0.031% * 0.7147% (0.76 0.02 0.02) = 0.003% HD2 LYS+ 121 - QD2 LEU 104 9.66 +/- 0.73 0.174% * 0.0996% (0.11 0.02 0.02) = 0.002% HD2 LYS+ 121 - QG2 VAL 18 13.75 +/- 1.41 0.025% * 0.6482% (0.69 0.02 0.02) = 0.002% QB ALA 120 - QG2 VAL 18 12.46 +/- 0.50 0.033% * 0.3541% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 121 - QG1 VAL 41 14.34 +/- 1.28 0.018% * 0.4953% (0.52 0.02 0.02) = 0.001% HG2 LYS+ 65 - QG1 VAL 41 15.29 +/- 0.73 0.010% * 0.5511% (0.58 0.02 0.02) = 0.001% QB ALA 120 - QD2 LEU 104 11.03 +/- 0.64 0.073% * 0.0544% (0.06 0.02 0.02) = 0.000% QB ALA 120 - QG1 VAL 41 14.60 +/- 0.69 0.013% * 0.2706% (0.29 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 14.18 +/- 0.40 0.015% * 0.2226% (0.24 0.02 0.02) = 0.000% HG LEU 115 - QG1 VAL 41 17.22 +/- 0.89 0.005% * 0.2706% (0.29 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.51 +/- 0.38 0.009% * 0.1211% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 104 17.08 +/- 0.48 0.005% * 0.1437% (0.15 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.14 +/- 0.50 0.015% * 0.0448% (0.05 0.02 0.02) = 0.000% HG LEU 115 - QD2 LEU 104 15.41 +/- 0.69 0.009% * 0.0544% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.70 +/- 0.76 0.004% * 0.1108% (0.12 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 3 structures by 0.46 A, kept. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 0.987, residual support = 3.33: T HA ALA 61 - QG2 VAL 18 2.69 +/- 0.42 99.657% * 97.7264% (0.87 10.00 0.99 3.33) = 100.000% kept HD2 PRO 68 - QG2 VAL 18 9.77 +/- 0.92 0.068% * 0.2239% (0.98 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 41 14.17 +/- 0.41 0.006% * 1.5139% (0.66 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG2 VAL 18 8.00 +/- 0.29 0.190% * 0.0452% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 41 11.55 +/- 0.88 0.028% * 0.1711% (0.75 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG1 VAL 41 11.79 +/- 0.40 0.020% * 0.0850% (0.37 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG2 VAL 18 13.20 +/- 0.90 0.012% * 0.1112% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QD2 LEU 104 12.97 +/- 0.76 0.012% * 0.0344% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 61 - QD2 LEU 104 16.68 +/- 0.46 0.002% * 0.0304% (0.13 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 41 17.71 +/- 0.22 0.002% * 0.0345% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 18.21 +/- 0.70 0.001% * 0.0171% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QD2 LEU 104 18.00 +/- 0.26 0.001% * 0.0069% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.11 A, kept. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.08, residual support = 72.0: O T HA VAL 41 - QG1 VAL 41 2.68 +/- 0.15 99.543% * 98.8372% (0.65 10.00 4.08 71.95) = 99.999% kept T HA VAL 41 - QG2 VAL 18 9.50 +/- 0.48 0.057% * 0.7553% (0.49 10.00 0.02 0.02) = 0.000% HA PHE 45 - QG2 VAL 18 8.27 +/- 0.94 0.151% * 0.1165% (0.76 1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 8.94 +/- 0.36 0.075% * 0.0531% (0.03 10.00 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 12.63 +/- 0.30 0.010% * 0.1524% (1.00 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 11.61 +/- 1.08 0.020% * 0.0425% (0.28 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 11.99 +/- 0.82 0.014% * 0.0325% (0.21 1.00 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 8.60 +/- 0.86 0.127% * 0.0023% (0.01 1.00 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 15.97 +/- 0.32 0.002% * 0.0082% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2317 (7.29, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.993, support = 0.0199, residual support = 0.924: QD PHE 60 - QG1 VAL 18 4.27 +/- 0.93 97.249% * 36.4324% (1.00 0.02 0.94) = 98.608% kept HN LYS+ 66 - QG1 VAL 18 9.01 +/- 0.62 1.461% * 25.0257% (0.69 0.02 0.02) = 1.017% kept QE PHE 59 - QG1 VAL 18 9.17 +/- 1.08 1.157% * 8.1111% (0.22 0.02 0.02) = 0.261% HN LYS+ 81 - QG1 VAL 18 14.08 +/- 0.64 0.134% * 30.4309% (0.84 0.02 0.02) = 0.113% Distance limit 2.98 A violated in 13 structures by 1.31 A, eliminated. Peak unassigned. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 78.1: HN VAL 18 - QG1 VAL 18 3.43 +/- 0.22 99.961% * 99.8233% (0.92 5.49 78.06) = 100.000% kept HN SER 13 - QG1 VAL 18 13.21 +/- 1.03 0.039% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.07 A, kept. Peak 2319 (8.45, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.309, support = 0.987, residual support = 0.986: HN LYS+ 74 - QG1 VAL 18 3.50 +/- 0.27 99.068% * 88.9047% (0.31 0.99 0.99) = 99.955% kept HN THR 46 - QG1 VAL 18 7.86 +/- 0.55 0.887% * 4.2382% (0.73 0.02 0.02) = 0.043% HN MET 92 - QG1 VAL 18 13.36 +/- 0.95 0.034% * 5.2344% (0.90 0.02 0.02) = 0.002% HN ASP- 113 - QG1 VAL 18 16.31 +/- 0.48 0.011% * 1.6228% (0.28 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.16 A, kept. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.81, residual support = 22.8: HN ILE 19 - QG1 VAL 18 2.76 +/- 0.41 92.202% * 99.8035% (0.84 4.81 22.78) = 99.992% kept HN LEU 73 - QG1 VAL 18 4.39 +/- 0.83 7.627% * 0.0983% (0.20 0.02 0.02) = 0.008% HN VAL 42 - QG1 VAL 18 8.11 +/- 1.22 0.171% * 0.0983% (0.20 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 2321 (7.28, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.8, support = 0.941, residual support = 0.936: QD PHE 60 - QG2 VAL 18 3.23 +/- 0.29 96.771% * 88.3124% (0.80 0.94 0.94) = 99.941% kept HN LYS+ 66 - QG2 VAL 18 6.82 +/- 0.73 1.618% * 2.2970% (0.98 0.02 0.02) = 0.043% QE PHE 59 - QG2 VAL 18 7.77 +/- 0.64 0.536% * 1.3267% (0.57 0.02 0.02) = 0.008% HN PHE 59 - QG2 VAL 18 7.45 +/- 0.30 0.732% * 0.5217% (0.22 0.02 0.02) = 0.004% QD PHE 60 - QG1 VAL 41 10.60 +/- 0.46 0.091% * 1.4340% (0.61 0.02 0.02) = 0.002% QE PHE 59 - QG1 VAL 41 11.56 +/- 0.50 0.051% * 1.0139% (0.43 0.02 0.02) = 0.001% HN LYS+ 66 - QG1 VAL 41 13.40 +/- 0.17 0.021% * 1.7554% (0.75 0.02 0.02) = 0.000% QE PHE 59 - QD2 LEU 104 10.25 +/- 0.23 0.106% * 0.2039% (0.09 0.02 0.02) = 0.000% QD PHE 60 - QD2 LEU 104 12.51 +/- 0.54 0.034% * 0.2883% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 18 15.70 +/- 1.04 0.009% * 1.0506% (0.45 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 41 16.66 +/- 0.60 0.006% * 0.8029% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 104 14.62 +/- 0.52 0.013% * 0.3530% (0.15 0.02 0.02) = 0.000% HN PHE 59 - QG1 VAL 41 16.56 +/- 0.18 0.006% * 0.3987% (0.17 0.02 0.02) = 0.000% HN PHE 59 - QD2 LEU 104 16.58 +/- 0.23 0.006% * 0.0802% (0.03 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 104 21.49 +/- 0.48 0.001% * 0.1614% (0.07 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.25 A, kept. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.3, residual support = 78.1: HN VAL 18 - QG2 VAL 18 2.63 +/- 0.63 99.704% * 98.1543% (0.61 5.30 78.06) = 99.999% kept HN GLU- 29 - QG1 VAL 41 9.85 +/- 0.20 0.066% * 0.3392% (0.55 0.02 0.02) = 0.000% HN GLN 30 - QG1 VAL 41 8.46 +/- 0.22 0.158% * 0.1165% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 13.58 +/- 0.72 0.012% * 0.4439% (0.73 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 11.74 +/- 0.61 0.028% * 0.1524% (0.25 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 13.30 +/- 0.61 0.010% * 0.2833% (0.46 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 13.65 +/- 0.52 0.009% * 0.1442% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 16.40 +/- 0.88 0.004% * 0.1887% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 17.55 +/- 0.47 0.002% * 0.0682% (0.11 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 17.41 +/- 0.62 0.002% * 0.0570% (0.09 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 16.25 +/- 0.40 0.003% * 0.0234% (0.04 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 16.87 +/- 0.44 0.003% * 0.0290% (0.05 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.13 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.51, residual support = 72.0: HN VAL 41 - QG1 VAL 41 1.97 +/- 0.12 99.884% * 98.4814% (0.14 4.51 71.95) = 100.000% kept HN VAL 41 - QD2 LEU 104 6.62 +/- 0.33 0.077% * 0.0235% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 11.72 +/- 0.22 0.002% * 0.6388% (0.20 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 11.14 +/- 0.46 0.003% * 0.3338% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.63 +/- 0.10 0.031% * 0.0343% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 13.25 +/- 0.37 0.001% * 0.4882% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 5.38, residual support = 87.0: HN VAL 83 - QG1 VAL 83 2.46 +/- 0.42 99.808% * 98.5460% (0.36 5.38 87.05) = 100.000% kept HE22 GLN 30 - QG1 VAL 83 8.68 +/- 1.53 0.185% * 0.1764% (0.17 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 15.14 +/- 1.11 0.003% * 0.7731% (0.75 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 14.05 +/- 0.60 0.004% * 0.5046% (0.49 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 0.694, residual support = 0.909: QG1 VAL 24 - QG1 VAL 83 2.84 +/- 1.18 62.515% * 28.6686% (0.46 1.00 0.54 0.91) = 51.281% kept QG2 VAL 24 - QG1 VAL 83 3.33 +/- 0.52 37.478% * 45.4286% (0.46 1.00 0.86 0.91) = 48.716% kept T QG1 VAL 107 - QG1 VAL 83 13.37 +/- 0.48 0.005% * 17.5011% (0.75 10.00 0.02 0.02) = 0.002% T HG LEU 63 - QG1 VAL 83 16.59 +/- 0.80 0.001% * 7.5722% (0.33 10.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG1 VAL 83 22.29 +/- 1.00 0.000% * 0.8295% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.02 A, kept. Peak 2327 (10.23, 0.60, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2328 (2.36, 4.18, 60.49 ppm): 6 chemical-shift based assignments, quality = 0.495, support = 0.02, residual support = 0.02: T HG3 GLU- 25 - HA ILE 19 16.32 +/- 0.57 12.075% * 27.9530% (0.14 10.00 0.02 0.02) = 33.647% kept HB2 PRO 58 - HA ILE 19 16.47 +/- 0.47 11.538% * 19.0666% (0.92 1.00 0.02 0.02) = 21.930% kept QG GLU- 79 - HA ILE 19 12.35 +/- 0.84 62.841% * 3.1869% (0.15 1.00 0.02 0.02) = 19.964% kept HB3 PHE 97 - HA ILE 19 16.82 +/- 0.49 10.169% * 19.0666% (0.92 1.00 0.02 0.02) = 19.329% kept HB2 GLU- 100 - HA ILE 19 22.28 +/- 0.74 1.866% * 14.1878% (0.69 1.00 0.02 0.02) = 2.639% kept HB2 GLN 116 - HA ILE 19 23.13 +/- 0.67 1.510% * 16.5389% (0.80 1.00 0.02 0.02) = 2.490% kept Distance limit 3.67 A violated in 20 structures by 7.73 A, eliminated. Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.05, residual support = 25.6: O HN ALA 20 - HA ILE 19 2.30 +/- 0.04 99.996% * 99.7482% (0.73 5.05 25.63) = 100.000% kept HN PHE 45 - HA ILE 19 12.58 +/- 0.47 0.004% * 0.1679% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 19.46 +/- 0.66 0.000% * 0.0839% (0.15 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2331 (8.93, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.51, residual support = 168.5: O HN ILE 19 - HA ILE 19 2.88 +/- 0.02 99.454% * 99.6212% (0.98 6.51 168.52) = 99.999% kept HN LEU 73 - HA ILE 19 6.96 +/- 0.17 0.503% * 0.1894% (0.61 0.02 4.56) = 0.001% HN VAL 42 - HA ILE 19 10.56 +/- 0.57 0.043% * 0.1894% (0.61 0.02 0.02) = 0.000% Distance limit 3.51 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 = 4.56: HA LEU 73 - HB ILE 19 2.85 +/- 0.15 100.000% *100.0000% (0.95 2.00 4.56) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2333 (8.94, 2.00, 37.78 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.72, residual support = 168.5: O HN ILE 19 - HB ILE 19 2.09 +/- 0.08 99.457% * 98.8204% (0.65 5.72 168.52) = 99.997% kept HN LEU 73 - HB ILE 19 5.07 +/- 0.15 0.508% * 0.5155% (0.97 0.02 4.56) = 0.003% HN VAL 42 - HB ILE 19 7.98 +/- 0.51 0.035% * 0.5155% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 18.91 +/- 0.34 0.000% * 0.1485% (0.28 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2334 (1.27, 0.69, 58.05 ppm): 9 chemical-shift based assignments, quality = 0.278, support = 4.89, residual support = 168.5: O HG13 ILE 19 - QG2 ILE 19 2.99 +/- 0.12 97.819% * 93.0199% (0.28 4.89 168.52) = 99.982% kept QB ALA 34 - QG2 ILE 19 7.10 +/- 0.42 0.609% * 1.3550% (0.99 0.02 0.02) = 0.009% QG2 THR 23 - QG2 ILE 19 7.71 +/- 0.21 0.344% * 1.0448% (0.76 0.02 0.02) = 0.004% QG2 THR 39 - QG2 ILE 19 8.37 +/- 0.46 0.221% * 0.8292% (0.61 0.02 0.02) = 0.002% HG2 LYS+ 74 - QG2 ILE 19 6.61 +/- 0.33 0.930% * 0.1850% (0.14 0.02 8.42) = 0.002% QG2 ILE 56 - QG2 ILE 19 10.53 +/- 0.43 0.054% * 1.3400% (0.98 0.02 0.02) = 0.001% QB ALA 91 - QG2 ILE 19 14.05 +/- 0.48 0.010% * 0.8292% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 ILE 19 15.28 +/- 0.49 0.006% * 1.1859% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 99 - QG2 ILE 19 14.93 +/- 1.11 0.007% * 0.2109% (0.15 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2335 (1.43, 0.69, 58.05 ppm): 12 chemical-shift based assignments, quality = 0.945, support = 5.42, residual support = 168.4: O HG12 ILE 19 - QG2 ILE 19 2.92 +/- 0.21 76.689% * 96.7487% (0.95 1.00 5.42 168.52) = 99.940% kept HG LEU 73 - QG2 ILE 19 3.80 +/- 0.36 18.379% * 0.1985% (0.53 1.00 0.02 4.56) = 0.049% HB3 LYS+ 74 - QG2 ILE 19 4.80 +/- 0.33 4.549% * 0.1416% (0.38 1.00 0.02 8.42) = 0.009% HG LEU 80 - QG2 ILE 19 8.51 +/- 0.68 0.147% * 0.3740% (0.99 1.00 0.02 0.02) = 0.001% QB ALA 61 - QG2 ILE 19 9.10 +/- 0.22 0.088% * 0.3699% (0.98 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QG2 ILE 19 10.91 +/- 0.48 0.031% * 0.6609% (0.18 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 ILE 19 9.79 +/- 0.70 0.064% * 0.2136% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 ILE 19 11.03 +/- 0.64 0.031% * 0.3384% (0.90 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 ILE 19 12.95 +/- 0.60 0.011% * 0.2740% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 ILE 19 13.63 +/- 0.38 0.008% * 0.3699% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 ILE 19 18.22 +/- 0.95 0.001% * 0.1551% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 ILE 19 18.97 +/- 1.75 0.001% * 0.1551% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.03 A, kept. Peak 2336 (2.01, 0.69, 58.05 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.89, residual support = 168.5: O HB ILE 19 - QG2 ILE 19 2.13 +/- 0.00 94.149% * 96.9837% (0.80 4.89 168.52) = 99.992% kept HG3 GLN 30 - QG2 ILE 19 3.79 +/- 0.68 5.734% * 0.1102% (0.22 0.02 14.93) = 0.007% HB2 GLN 17 - QG2 ILE 19 7.35 +/- 0.21 0.056% * 0.4569% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 19 7.79 +/- 0.56 0.044% * 0.4569% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 19 9.61 +/- 0.59 0.012% * 0.4939% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 19 12.37 +/- 1.19 0.003% * 0.2802% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 ILE 19 13.43 +/- 0.38 0.002% * 0.3594% (0.73 0.02 0.02) = 0.000% QB GLU- 114 - QG2 ILE 19 16.92 +/- 0.91 0.000% * 0.4294% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 19 20.04 +/- 0.43 0.000% * 0.4294% (0.87 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 2337 (2.75, 0.69, 58.05 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 2.13, residual support = 14.9: HG2 GLN 30 - QG2 ILE 19 3.44 +/- 0.53 99.675% * 96.5712% (0.65 2.13 14.93) = 99.998% kept HB3 ASN 28 - QG2 ILE 19 9.87 +/- 0.24 0.244% * 0.5750% (0.41 0.02 0.02) = 0.001% HB3 HIS 122 - QG2 ILE 19 14.68 +/- 0.78 0.023% * 1.2133% (0.87 0.02 0.02) = 0.000% QE LYS+ 121 - QG2 ILE 19 17.03 +/- 1.86 0.011% * 1.3956% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QG2 ILE 19 12.96 +/- 0.31 0.047% * 0.2450% (0.18 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.09 A, kept. Peak 2338 (4.18, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 168.5: O HA ILE 19 - QG2 ILE 19 2.94 +/- 0.10 99.895% * 99.1433% (0.92 5.75 168.52) = 100.000% kept HA GLU- 25 - QG2 ILE 19 9.51 +/- 0.34 0.090% * 0.3736% (1.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 ILE 19 14.44 +/- 1.24 0.008% * 0.2566% (0.69 0.02 0.02) = 0.000% HA SER 82 - QG2 ILE 19 14.70 +/- 0.57 0.007% * 0.2266% (0.61 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.04 A, kept. Peak 2339 (8.73, 0.69, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.7, residual support = 25.6: HN ALA 20 - QG2 ILE 19 2.67 +/- 0.24 99.938% * 97.9187% (0.31 3.70 25.63) = 99.999% kept HN PHE 45 - QG2 ILE 19 9.59 +/- 0.50 0.059% * 1.2460% (0.73 0.02 0.02) = 0.001% HN ALA 110 - QG2 ILE 19 16.09 +/- 0.47 0.002% * 0.8352% (0.49 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2340 (8.94, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.71, residual support = 168.4: HN ILE 19 - QG2 ILE 19 3.16 +/- 0.17 90.104% * 98.8186% (0.65 5.71 168.52) = 99.943% kept HN LEU 73 - QG2 ILE 19 4.63 +/- 0.30 9.245% * 0.5163% (0.97 0.02 4.56) = 0.054% HN VAL 42 - QG2 ILE 19 7.28 +/- 0.53 0.646% * 0.5163% (0.97 0.02 0.02) = 0.004% HN LYS+ 106 - QG2 ILE 19 16.37 +/- 0.39 0.005% * 0.1488% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2341 (0.93, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.329, support = 0.0196, residual support = 0.0196: QD2 LEU 67 - HG13 ILE 19 11.66 +/- 2.53 6.030% * 39.2581% (0.69 0.02 0.02) = 35.300% kept QD1 LEU 40 - HG LEU 71 6.97 +/- 0.95 67.006% * 3.3680% (0.06 0.02 0.02) = 33.651% kept QD2 LEU 67 - HG LEU 71 9.60 +/- 2.26 20.367% * 5.6275% (0.10 0.02 0.02) = 17.090% kept QD1 LEU 40 - HG13 ILE 19 11.31 +/- 0.85 3.443% * 23.4959% (0.41 0.02 0.02) = 12.062% kept QG2 ILE 119 - HG13 ILE 19 16.18 +/- 1.08 0.395% * 15.8904% (0.28 0.02 0.02) = 0.935% QD1 ILE 103 - HG13 ILE 19 16.80 +/- 0.76 0.331% * 8.8183% (0.15 0.02 0.02) = 0.436% QD1 ILE 103 - HG LEU 71 12.77 +/- 0.62 1.964% * 1.2641% (0.02 0.02 0.02) = 0.370% QG2 ILE 119 - HG LEU 71 15.61 +/- 1.05 0.464% * 2.2778% (0.04 0.02 0.02) = 0.158% Distance limit 2.93 A violated in 20 structures by 3.35 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.641, support = 5.67, residual support = 166.5: HN ILE 19 - HG13 ILE 19 3.83 +/- 0.11 78.891% * 92.8969% (0.65 5.72 168.52) = 98.794% kept HN VAL 42 - HG LEU 71 5.13 +/- 0.41 15.072% * 5.8584% (0.14 1.69 4.22) = 1.190% kept HN LEU 73 - HG13 ILE 19 7.38 +/- 0.37 1.600% * 0.4845% (0.97 0.02 4.56) = 0.010% HN LEU 73 - HG LEU 71 7.05 +/- 0.78 2.764% * 0.0695% (0.14 0.02 0.02) = 0.003% HN VAL 42 - HG13 ILE 19 9.92 +/- 0.85 0.303% * 0.4845% (0.97 0.02 0.02) = 0.002% HN ILE 19 - HG LEU 71 7.88 +/- 0.85 1.358% * 0.0466% (0.09 0.02 0.02) = 0.001% HN LYS+ 106 - HG13 ILE 19 21.07 +/- 0.67 0.003% * 0.1396% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 17.41 +/- 0.42 0.009% * 0.0200% (0.04 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.10 A, kept. Peak 2343 (6.66, 0.69, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 2.13, residual support = 14.9: HE22 GLN 30 - QG2 ILE 19 2.74 +/- 0.57 99.823% * 97.3475% (0.41 2.13 14.93) = 99.999% kept QE PHE 45 - QG2 ILE 19 8.71 +/- 0.44 0.164% * 0.4390% (0.20 0.02 0.02) = 0.001% HD22 ASN 69 - QG2 ILE 19 13.76 +/- 0.73 0.013% * 2.2135% (1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2344 (7.18, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.01, residual support = 14.9: HE21 GLN 30 - QG2 ILE 19 2.90 +/- 0.80 99.596% * 97.4215% (1.00 2.01 14.93) = 99.996% kept HD1 TRP 27 - QG2 ILE 19 8.32 +/- 0.73 0.356% * 0.8415% (0.87 0.02 0.02) = 0.003% QD PHE 59 - QG2 ILE 19 12.17 +/- 0.50 0.044% * 0.8415% (0.87 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 ILE 19 18.17 +/- 1.30 0.004% * 0.8955% (0.92 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.02 A, kept. Peak 2345 (6.61, 0.74, 12.33 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 2.26, residual support = 14.9: HE22 GLN 30 - QD1 ILE 19 3.83 +/- 0.46 99.902% * 94.0369% (0.25 2.26 14.93) = 99.998% kept HN VAL 83 - QD1 ILE 19 13.61 +/- 0.73 0.071% * 1.1371% (0.34 0.02 0.02) = 0.001% HN CYS 50 - QD1 ILE 19 17.66 +/- 1.33 0.013% * 2.6694% (0.80 0.02 0.02) = 0.000% HN TRP 49 - QD1 ILE 19 17.68 +/- 0.66 0.013% * 2.1566% (0.65 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.10 A, kept. Peak 2346 (8.98, 0.74, 12.33 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HN LYS+ 106 - QD1 ILE 19 18.43 +/- 0.45 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.83 A violated in 20 structures by 14.60 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 25.6: HA ILE 19 - QB ALA 20 3.81 +/- 0.02 99.783% * 98.7255% (0.92 3.85 25.63) = 99.999% kept HA GLU- 25 - QB ALA 20 11.76 +/- 0.31 0.118% * 0.5557% (1.00 0.02 0.02) = 0.001% HA CYS 53 - QB ALA 20 12.97 +/- 1.28 0.076% * 0.3817% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 15.41 +/- 0.49 0.023% * 0.3371% (0.61 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.05 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.871, support = 0.0199, residual support = 7.24: QE LYS+ 74 - QB ALA 20 5.73 +/- 0.58 83.523% * 25.4326% (0.90 0.02 8.19) = 88.383% kept HB2 PHE 72 - QB ALA 20 8.40 +/- 0.44 9.520% * 16.0552% (0.57 0.02 0.02) = 6.359% kept QB CYS 50 - QB ALA 20 10.55 +/- 1.51 4.187% * 26.1780% (0.92 0.02 0.02) = 4.561% kept HB3 ASP- 78 - QB ALA 20 10.44 +/- 0.46 2.637% * 4.9664% (0.18 0.02 0.02) = 0.545% HB3 ASN 69 - QB ALA 20 16.90 +/- 0.51 0.133% * 27.3678% (0.97 0.02 0.02) = 0.152% Distance limit 3.51 A violated in 20 structures by 2.06 A, eliminated. Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.918, support = 2.1, residual support = 5.17: HD2 HIS 22 - QB ALA 20 3.41 +/- 0.64 96.556% * 71.6425% (0.92 2.11 5.23) = 98.806% kept HN THR 23 - QB ALA 20 6.48 +/- 0.16 3.197% * 26.1125% (0.53 1.35 0.02) = 1.192% kept QE PHE 95 - QB ALA 20 10.93 +/- 0.79 0.144% * 0.3577% (0.49 0.02 0.02) = 0.001% HN LEU 67 - QB ALA 20 13.46 +/- 0.47 0.042% * 0.6590% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - QB ALA 20 14.52 +/- 1.09 0.030% * 0.7283% (0.99 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 16.90 +/- 0.85 0.011% * 0.3866% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 15.21 +/- 0.81 0.020% * 0.1134% (0.15 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 2350 (7.93, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.81, residual support = 14.4: HN CYS 21 - QB ALA 20 3.54 +/- 0.02 99.924% * 99.1119% (0.95 3.81 14.37) = 100.000% kept HN LYS+ 33 - QB ALA 20 12.72 +/- 0.21 0.046% * 0.3333% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 15.49 +/- 0.55 0.015% * 0.1696% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 18.36 +/- 0.68 0.005% * 0.2891% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 16.42 +/- 0.30 0.010% * 0.0962% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.73, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.74, residual support = 15.3: O HN ALA 20 - QB ALA 20 2.19 +/- 0.08 99.988% * 97.9419% (0.31 3.74 15.25) = 100.000% kept HN PHE 45 - QB ALA 20 10.17 +/- 0.56 0.011% * 1.2321% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 15.90 +/- 0.82 0.001% * 0.8259% (0.49 0.02 0.02) = 0.000% Distance limit 2.96 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 = 0.474, support = 0.0199, residual support = 0.0199: QB LYS+ 33 - HB2 CYS 21 10.28 +/- 0.66 43.720% * 4.7734% (0.34 0.02 0.02) = 36.851% kept HB VAL 41 - HB2 CYS 21 11.79 +/- 0.95 20.022% * 9.0526% (0.65 0.02 0.02) = 32.006% kept QB LYS+ 81 - HB2 CYS 21 12.40 +/- 0.57 15.040% * 3.1155% (0.22 0.02 0.02) = 8.274% kept HG12 ILE 103 - HB2 CYS 21 16.28 +/- 0.50 2.776% * 11.2053% (0.80 0.02 0.02) = 5.492% kept QB LYS+ 66 - HB2 CYS 21 16.83 +/- 0.38 2.230% * 6.2738% (0.45 0.02 0.02) = 2.470% kept HG2 ARG+ 54 - HB2 CYS 21 17.94 +/- 1.62 1.843% * 6.8115% (0.49 0.02 0.02) = 2.217% kept HB3 PRO 52 - HB2 CYS 21 19.90 +/- 1.42 0.904% * 13.7167% (0.98 0.02 0.02) = 2.190% kept HG2 PRO 93 - HB2 CYS 21 15.92 +/- 1.05 3.568% * 3.1155% (0.22 0.02 0.02) = 1.963% kept QB LYS+ 106 - HB2 CYS 21 15.37 +/- 0.66 4.005% * 2.7693% (0.20 0.02 0.02) = 1.958% kept HB ILE 103 - HB2 CYS 21 18.54 +/- 0.46 1.267% * 7.3624% (0.53 0.02 0.02) = 1.647% kept HB3 ASP- 105 - HB2 CYS 21 18.38 +/- 0.56 1.339% * 6.2738% (0.45 0.02 0.02) = 1.484% kept HB3 GLN 90 - HB2 CYS 21 17.38 +/- 0.85 2.022% * 3.8908% (0.28 0.02 0.02) = 1.389% kept HG3 PRO 68 - HB2 CYS 21 19.34 +/- 0.64 0.979% * 7.9226% (0.57 0.02 0.02) = 1.370% kept HG LEU 123 - HB2 CYS 21 23.87 +/- 0.90 0.285% * 13.7167% (0.98 0.02 0.02) = 0.689% Distance limit 3.60 A violated in 20 structures by 5.32 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.799, support = 1.43, residual support = 5.61: QD1 LEU 73 - HB2 CYS 21 3.74 +/- 0.14 68.749% * 94.0388% (0.80 1.43 5.62) = 99.745% kept QD2 LEU 80 - HB2 CYS 21 5.19 +/- 0.83 15.552% * 0.6758% (0.41 0.02 0.02) = 0.162% QD1 LEU 80 - HB2 CYS 21 5.57 +/- 1.37 14.700% * 0.3660% (0.22 0.02 0.02) = 0.083% QG2 VAL 41 - HB2 CYS 21 8.30 +/- 0.63 0.674% * 0.6169% (0.38 0.02 0.02) = 0.006% QD1 LEU 63 - HB2 CYS 21 12.17 +/- 0.50 0.061% * 1.3162% (0.80 0.02 0.02) = 0.001% QD2 LEU 98 - HB2 CYS 21 9.95 +/- 0.53 0.211% * 0.3660% (0.22 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 13.53 +/- 0.85 0.035% * 1.5174% (0.92 0.02 0.02) = 0.001% QD2 LEU 115 - HB2 CYS 21 16.98 +/- 0.75 0.008% * 0.7370% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 16.22 +/- 0.56 0.011% * 0.3660% (0.22 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.15 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.76, residual support = 29.0: O T HA CYS 21 - HB2 CYS 21 2.87 +/- 0.24 99.993% * 99.6850% (0.92 10.00 2.76 29.02) = 100.000% kept HA CYS 50 - HB2 CYS 21 16.93 +/- 1.80 0.004% * 0.0611% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 18.46 +/- 0.86 0.002% * 0.0825% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 19.31 +/- 0.53 0.001% * 0.1058% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 20.73 +/- 0.78 0.001% * 0.0655% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.788, support = 3.08, residual support = 5.86: HD2 HIS 22 - HB2 CYS 21 4.91 +/- 0.48 40.300% * 73.0944% (0.92 3.55 6.85) = 65.985% kept HN THR 23 - HB2 CYS 21 4.52 +/- 0.22 59.447% * 25.5426% (0.53 2.18 3.93) = 34.014% kept QE PHE 95 - HB2 CYS 21 12.46 +/- 0.77 0.143% * 0.2172% (0.49 0.02 0.02) = 0.001% HD21 ASN 35 - HB2 CYS 21 14.78 +/- 1.17 0.055% * 0.2347% (0.53 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 16.23 +/- 0.35 0.027% * 0.4001% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 CYS 21 17.75 +/- 1.26 0.018% * 0.4422% (0.99 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 19.33 +/- 0.94 0.010% * 0.0688% (0.15 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.14 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.39, residual support = 29.0: O HN CYS 21 - HB2 CYS 21 2.51 +/- 0.32 99.968% * 99.0028% (0.95 3.39 29.02) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 10.96 +/- 0.60 0.025% * 0.3742% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 14.11 +/- 0.73 0.004% * 0.1904% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 15.84 +/- 0.63 0.002% * 0.1080% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 21.21 +/- 0.63 0.000% * 0.3246% (0.53 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.305, support = 0.0199, residual support = 0.0199: QB LYS+ 33 - HB3 CYS 21 9.94 +/- 0.64 52.646% * 4.7734% (0.23 0.02 0.02) = 46.747% kept HB VAL 41 - HB3 CYS 21 12.24 +/- 0.85 15.439% * 9.0526% (0.44 0.02 0.02) = 26.000% kept QB LYS+ 81 - HB3 CYS 21 12.19 +/- 0.75 17.001% * 3.1155% (0.15 0.02 0.02) = 9.853% kept HG12 ILE 103 - HB3 CYS 21 16.86 +/- 0.59 2.244% * 11.2053% (0.55 0.02 0.02) = 4.677% kept QB LYS+ 66 - HB3 CYS 21 17.88 +/- 0.42 1.532% * 6.2738% (0.31 0.02 0.02) = 1.788% kept HB3 PRO 52 - HB3 CYS 21 21.23 +/- 1.59 0.614% * 13.7167% (0.67 0.02 0.02) = 1.568% kept QB LYS+ 106 - HB3 CYS 21 16.30 +/- 0.71 2.799% * 2.7693% (0.14 0.02 0.02) = 1.442% kept HG2 ARG+ 54 - HB3 CYS 21 19.24 +/- 1.55 1.130% * 6.8115% (0.33 0.02 0.02) = 1.431% kept HB ILE 103 - HB3 CYS 21 19.18 +/- 0.55 1.027% * 7.3624% (0.36 0.02 0.02) = 1.407% kept HG2 PRO 93 - HB3 CYS 21 17.26 +/- 0.88 2.059% * 3.1155% (0.15 0.02 0.02) = 1.193% kept HB3 GLN 90 - HB3 CYS 21 18.00 +/- 0.96 1.621% * 3.8908% (0.19 0.02 0.02) = 1.173% kept HG3 PRO 68 - HB3 CYS 21 20.13 +/- 0.67 0.760% * 7.9226% (0.39 0.02 0.02) = 1.120% kept HB3 ASP- 105 - HB3 CYS 21 19.47 +/- 0.44 0.921% * 6.2738% (0.31 0.02 0.02) = 1.075% kept HG LEU 123 - HB3 CYS 21 25.11 +/- 0.91 0.206% * 13.7167% (0.67 0.02 0.02) = 0.526% Distance limit 3.69 A violated in 20 structures by 5.20 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 2.00 +/- 0.22 99.941% * 95.4718% (0.60 2.00 2.74) = 99.999% kept HB2 LYS+ 74 - HB3 CYS 21 7.25 +/- 0.46 0.057% * 1.0982% (0.69 0.02 10.07) = 0.001% HB3 LEU 40 - HB3 CYS 21 16.06 +/- 0.87 0.000% * 0.6231% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 CYS 21 17.25 +/- 1.43 0.000% * 0.8813% (0.55 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 19.61 +/- 0.75 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 23.84 +/- 1.42 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 21.69 +/- 1.14 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 22.42 +/- 0.51 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% Distance limit 3.96 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 = 1.42, residual support = 5.59: QD1 LEU 73 - HB3 CYS 21 3.91 +/- 0.23 52.988% * 94.0388% (0.55 1.43 5.62) = 99.490% kept QD2 LEU 80 - HB3 CYS 21 4.76 +/- 0.92 26.256% * 0.6758% (0.28 0.02 0.02) = 0.354% QD1 LEU 80 - HB3 CYS 21 5.25 +/- 1.36 20.020% * 0.3660% (0.15 0.02 0.02) = 0.146% QG2 VAL 41 - HB3 CYS 21 8.59 +/- 0.53 0.522% * 0.6169% (0.26 0.02 0.02) = 0.006% QD2 LEU 98 - HB3 CYS 21 10.35 +/- 0.55 0.150% * 0.3660% (0.15 0.02 0.02) = 0.001% QD1 LEU 63 - HB3 CYS 21 13.30 +/- 0.45 0.032% * 1.3162% (0.55 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 CYS 21 14.59 +/- 0.84 0.020% * 1.5174% (0.63 0.02 0.02) = 0.001% QD2 LEU 115 - HB3 CYS 21 18.18 +/- 0.60 0.005% * 0.7370% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 CYS 21 16.86 +/- 0.52 0.008% * 0.3660% (0.15 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.18 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.33, residual support = 29.0: O HN CYS 21 - HB3 CYS 21 3.53 +/- 0.15 99.805% * 98.9830% (0.65 3.33 29.02) = 99.999% kept HN LYS+ 33 - HB3 CYS 21 10.46 +/- 0.60 0.157% * 0.3816% (0.42 0.02 0.02) = 0.001% HN ILE 89 - HB3 CYS 21 14.61 +/- 0.77 0.022% * 0.1942% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 15.64 +/- 0.65 0.014% * 0.1102% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 22.57 +/- 0.56 0.002% * 0.3310% (0.36 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2362 (7.74, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.525, support = 0.75, residual support = 1.5: HN TRP 27 - HB3 CYS 21 3.75 +/- 0.37 99.742% * 88.5698% (0.52 0.75 1.50) = 99.994% kept HD1 TRP 87 - HB3 CYS 21 11.65 +/- 0.79 0.123% * 2.8532% (0.63 0.02 0.02) = 0.004% HN THR 39 - HB3 CYS 21 15.82 +/- 0.65 0.022% * 2.9238% (0.65 0.02 0.02) = 0.001% HN GLU- 36 - HB3 CYS 21 14.65 +/- 0.58 0.035% * 1.7499% (0.39 0.02 0.02) = 0.001% HN ALA 61 - HB3 CYS 21 15.45 +/- 0.52 0.025% * 1.0543% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 16.57 +/- 1.13 0.016% * 1.2707% (0.28 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 14.84 +/- 0.68 0.029% * 0.4183% (0.09 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 19.45 +/- 1.47 0.007% * 1.1600% (0.26 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.06 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.458, support = 2.71, residual support = 4.96: HN THR 23 - HB3 CYS 21 3.57 +/- 0.52 87.197% * 20.8059% (0.36 1.93 3.93) = 64.648% kept HD2 HIS 22 - HB3 CYS 21 5.14 +/- 0.25 12.727% * 77.9452% (0.63 4.13 6.85) = 35.351% kept QE PHE 95 - HB3 CYS 21 13.75 +/- 0.78 0.032% * 0.1990% (0.33 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 CYS 21 14.36 +/- 0.94 0.027% * 0.2151% (0.36 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 17.31 +/- 0.45 0.009% * 0.3666% (0.62 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 18.56 +/- 1.29 0.005% * 0.4052% (0.68 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 20.62 +/- 0.76 0.003% * 0.0631% (0.11 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.55, residual support = 29.0: O T HA CYS 21 - HB3 CYS 21 2.41 +/- 0.16 99.998% * 99.6850% (0.63 10.00 2.55 29.02) = 100.000% kept HA CYS 50 - HB3 CYS 21 18.10 +/- 2.01 0.001% * 0.0611% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 CYS 21 19.71 +/- 0.56 0.000% * 0.1058% (0.67 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 19.43 +/- 0.99 0.000% * 0.0825% (0.52 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 21.99 +/- 0.84 0.000% * 0.0655% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.634, support = 3.36, residual support = 30.1: O HD2 HIS 22 - HB2 HIS 22 3.73 +/- 0.32 69.643% * 46.2214% (0.74 2.52 33.48) = 66.885% kept HN THR 23 - HB2 HIS 22 4.31 +/- 0.49 30.318% * 52.5664% (0.42 5.04 23.32) = 33.114% kept HD1 TRP 49 - HB2 HIS 22 15.55 +/- 1.59 0.020% * 0.3933% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 16.47 +/- 1.15 0.012% * 0.1931% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 22.15 +/- 0.56 0.002% * 0.3558% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 20.62 +/- 1.19 0.003% * 0.2087% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 21.32 +/- 1.35 0.003% * 0.0612% (0.12 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.838, support = 3.49, residual support = 32.0: O HD2 HIS 22 - HB3 HIS 22 3.60 +/- 0.24 67.054% * 74.1029% (0.95 3.14 33.48) = 85.934% kept HN THR 23 - HB3 HIS 22 4.07 +/- 0.17 32.928% * 24.7000% (0.18 5.65 23.32) = 14.066% kept HD1 TRP 49 - HB3 HIS 22 16.69 +/- 0.99 0.007% * 0.4167% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 20.24 +/- 0.87 0.002% * 0.4606% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 16.70 +/- 1.08 0.007% * 0.0770% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 21.70 +/- 0.58 0.001% * 0.2428% (0.49 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2367 (1.30, 3.24, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 3.34, residual support = 23.3: QG2 THR 23 - HB3 HIS 22 3.50 +/- 0.24 99.854% * 96.0061% (0.34 3.34 23.32) = 99.998% kept QG2 THR 77 - HB3 HIS 22 10.90 +/- 0.73 0.137% * 1.6698% (0.99 0.02 0.02) = 0.002% QB ALA 88 - HB3 HIS 22 17.65 +/- 0.59 0.007% * 1.2234% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 25.45 +/- 0.41 0.001% * 0.6323% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 25.77 +/- 0.83 0.001% * 0.4684% (0.28 0.02 0.02) = 0.000% Distance limit 3.80 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 3.95 +/- 0.14 98.476% * 98.4500% (0.38 3.20 12.67) = 99.976% kept QD PHE 95 - HB THR 46 8.24 +/- 0.66 1.524% * 1.5500% (0.95 0.02 0.02) = 0.024% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.25, residual support = 34.5: O HN THR 46 - HB THR 46 3.16 +/- 0.17 99.171% * 97.9706% (0.87 3.25 34.52) = 99.995% kept HN LYS+ 74 - HB THR 46 8.07 +/- 0.79 0.399% * 0.6814% (0.98 0.02 0.02) = 0.003% HN MET 92 - HB THR 46 8.89 +/- 1.37 0.418% * 0.4775% (0.69 0.02 0.02) = 0.002% HN LYS+ 112 - HB THR 46 14.66 +/- 0.63 0.011% * 0.3657% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 27.32 +/- 3.94 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.396, support = 0.0199, residual support = 0.0199: HB3 LEU 80 - HB2 HIS 22 7.85 +/- 0.89 77.402% * 4.0306% (0.20 1.00 0.02 0.02) = 52.229% kept QG2 THR 77 - HB2 HIS 22 10.10 +/- 1.09 19.085% * 12.9434% (0.64 1.00 0.02 0.02) = 41.354% kept QB ALA 88 - HB2 HIS 22 16.90 +/- 0.79 0.828% * 16.1643% (0.80 1.00 0.02 0.02) = 2.241% kept HB2 LEU 31 - HB2 HIS 22 15.00 +/- 0.66 2.142% * 6.0667% (0.30 1.00 0.02 0.02) = 2.175% kept T HB2 LEU 63 - HB2 HIS 22 19.71 +/- 0.73 0.345% * 28.3087% (0.14 10.00 0.02 0.02) = 1.636% kept HG2 LYS+ 38 - HB2 HIS 22 26.02 +/- 0.62 0.070% * 13.5016% (0.67 1.00 0.02 0.02) = 0.158% HG2 LYS+ 99 - HB2 HIS 22 26.05 +/- 0.73 0.069% * 11.7377% (0.58 1.00 0.02 0.02) = 0.136% HG2 LYS+ 111 - HB2 HIS 22 26.46 +/- 1.33 0.058% * 7.2470% (0.36 1.00 0.02 0.02) = 0.070% Distance limit 3.85 A violated in 20 structures by 3.66 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.01, residual support = 14.4: O HN CYS 21 - HA ALA 20 2.21 +/- 0.01 99.997% * 98.8765% (0.95 3.01 14.37) = 100.000% kept HN LYS+ 33 - HA ALA 20 13.95 +/- 0.20 0.002% * 0.4216% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 16.63 +/- 0.58 0.001% * 0.2145% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 20.33 +/- 0.71 0.000% * 0.3657% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 18.30 +/- 0.35 0.000% * 0.1217% (0.18 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2373 (5.03, 4.63, 51.23 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HA ASP- 76 - HA ALA 20 8.18 +/- 0.45 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.12 A violated in 20 structures by 5.06 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.572, support = 0.0199, residual support = 0.0199: QG GLU- 79 - HA HIS 22 3.56 +/- 0.83 99.527% * 18.5628% (0.57 0.02 0.02) = 99.617% kept HB3 PHE 45 - HA HIS 22 10.26 +/- 1.03 0.422% * 13.7211% (0.42 0.02 0.02) = 0.313% QG GLN 32 - HA HIS 22 14.83 +/- 1.03 0.038% * 27.4474% (0.85 0.02 0.02) = 0.056% HB VAL 107 - HA HIS 22 19.06 +/- 0.86 0.008% * 26.5475% (0.82 0.02 0.02) = 0.012% QE LYS+ 112 - HA HIS 22 21.09 +/- 0.88 0.004% * 13.7211% (0.42 0.02 0.02) = 0.003% Distance limit 3.23 A violated in 8 structures by 0.56 A, eliminated. Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.367, support = 0.0198, residual support = 0.0198: T HB2 LEU 73 - HA HIS 22 8.48 +/- 0.43 36.129% * 28.4146% (0.26 10.00 0.02 0.02) = 73.631% kept HB VAL 83 - HA HIS 22 8.39 +/- 0.90 37.874% * 8.1833% (0.76 1.00 0.02 0.02) = 22.229% kept HD2 LYS+ 74 - HA HIS 22 9.16 +/- 1.08 23.664% * 1.7898% (0.17 1.00 0.02 0.02) = 3.038% kept HG3 PRO 93 - HA HIS 22 15.40 +/- 1.12 0.968% * 8.5362% (0.79 1.00 0.02 0.02) = 0.593% QD LYS+ 65 - HA HIS 22 18.76 +/- 1.45 0.312% * 7.4210% (0.69 1.00 0.02 0.02) = 0.166% HB3 MET 92 - HA HIS 22 17.22 +/- 0.92 0.492% * 4.2014% (0.39 1.00 0.02 0.02) = 0.148% QD LYS+ 102 - HA HIS 22 23.24 +/- 1.27 0.084% * 9.8627% (0.91 1.00 0.02 0.02) = 0.060% QD LYS+ 38 - HA HIS 22 23.61 +/- 0.59 0.075% * 9.4340% (0.87 1.00 0.02 0.02) = 0.051% QD LYS+ 106 - HA HIS 22 18.90 +/- 1.47 0.293% * 1.5768% (0.15 1.00 0.02 0.02) = 0.033% HB2 LYS+ 121 - HA HIS 22 25.66 +/- 0.77 0.045% * 7.0200% (0.65 1.00 0.02 0.02) = 0.023% HD2 LYS+ 111 - HA HIS 22 26.08 +/- 1.32 0.041% * 5.3768% (0.50 1.00 0.02 0.02) = 0.016% HB2 LEU 123 - HA HIS 22 28.98 +/- 0.80 0.022% * 8.1833% (0.76 1.00 0.02 0.02) = 0.013% Distance limit 3.38 A violated in 20 structures by 3.71 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 10.83 +/- 0.15 97.946% * 67.5049% (0.39 0.02 0.02) = 99.001% kept HN LEU 40 - HA HIS 22 20.69 +/- 0.57 2.054% * 32.4951% (0.19 0.02 0.02) = 0.999% Distance limit 3.52 A violated in 20 structures by 7.31 A, eliminated. Peak unassigned. Peak 2377 (0.51, 4.68, 56.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (9.20, 4.83, 58.62 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 4.96, residual support = 25.1: O HN VAL 24 - HA THR 23 2.31 +/- 0.14 100.000% *100.0000% (0.64 4.96 25.14) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2379 (9.23, 4.81, 31.51 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 5.38, residual support = 25.1: HN VAL 24 - HB THR 23 3.01 +/- 0.39 100.000% *100.0000% (0.49 5.38 25.14) = 100.000% kept Distance limit 3.37 A violated in 0 structures by 0.02 A, kept. Peak 2380 (7.35, 1.28, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.727, support = 4.75, residual support = 19.4: HN THR 23 - QG2 THR 23 3.48 +/- 0.13 87.405% * 62.9130% (0.73 4.79 19.35) = 97.838% kept HD2 HIS 22 - QG2 THR 23 5.99 +/- 0.28 3.435% * 35.2710% (0.76 2.55 23.32) = 2.156% kept HD1 TRP 49 - QB ALA 91 7.42 +/- 2.26 7.299% * 0.0341% (0.09 0.02 0.02) = 0.004% HN LEU 67 - QG2 THR 39 8.17 +/- 0.54 0.593% * 0.0797% (0.22 0.02 0.02) = 0.001% HE3 TRP 27 - QG2 THR 23 8.37 +/- 0.42 0.471% * 0.0805% (0.22 0.02 2.07) = 0.001% QE PHE 95 - QB ALA 91 9.62 +/- 1.08 0.264% * 0.0261% (0.07 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 39 9.70 +/- 0.70 0.201% * 0.0274% (0.08 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 15.54 +/- 1.03 0.012% * 0.3241% (0.90 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 12.34 +/- 0.51 0.046% * 0.0553% (0.15 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 15.96 +/- 0.66 0.010% * 0.2482% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 11.52 +/- 1.14 0.086% * 0.0179% (0.05 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 15.83 +/- 0.68 0.010% * 0.1233% (0.34 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 20.36 +/- 0.47 0.002% * 0.3582% (0.99 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 11.60 +/- 0.80 0.073% * 0.0106% (0.03 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 15.43 +/- 0.46 0.012% * 0.0615% (0.17 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 15.41 +/- 0.47 0.012% * 0.0584% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 14.77 +/- 1.73 0.020% * 0.0290% (0.08 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 15.11 +/- 0.97 0.014% * 0.0276% (0.08 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 20.59 +/- 0.70 0.002% * 0.1005% (0.28 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 13.92 +/- 1.07 0.024% * 0.0085% (0.02 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 20.32 +/- 0.84 0.002% * 0.0377% (0.10 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 19.15 +/- 0.68 0.003% * 0.0224% (0.06 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 24.91 +/- 1.20 0.001% * 0.0722% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 21.55 +/- 1.13 0.002% * 0.0130% (0.04 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2381 (2.46, 3.81, 65.84 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 1.74, residual support = 10.7: HB3 ASP- 86 - HA VAL 83 3.14 +/- 0.66 99.868% * 91.0567% (0.34 1.74 10.73) = 99.996% kept HG3 MET 96 - HA VAL 83 10.73 +/- 0.55 0.109% * 3.0733% (1.00 0.02 0.02) = 0.004% HG2 GLU- 29 - HA VAL 83 14.20 +/- 0.96 0.020% * 0.6842% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 20.51 +/- 0.60 0.002% * 2.8370% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 24.07 +/- 0.75 0.001% * 2.3487% (0.76 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.25, residual support = 10.7: T HB2 ASP- 86 - HA VAL 83 2.46 +/- 0.30 99.968% * 99.6258% (0.98 10.00 2.25 10.73) = 100.000% kept HB2 ASN 28 - HA VAL 83 10.38 +/- 0.33 0.022% * 0.0912% (0.90 1.00 0.02 0.70) = 0.000% HB2 ASP- 78 - HA VAL 83 12.46 +/- 0.38 0.007% * 0.0283% (0.28 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA VAL 83 16.18 +/- 0.99 0.002% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 17.31 +/- 1.33 0.001% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 23.20 +/- 1.03 0.000% * 0.0996% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.74, residual support = 87.0: O HN VAL 83 - HA VAL 83 2.77 +/- 0.02 99.997% * 98.9847% (0.57 4.74 87.05) = 100.000% kept HN CYS 50 - HA VAL 83 18.21 +/- 1.25 0.001% * 0.7120% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 16.77 +/- 0.61 0.002% * 0.3033% (0.41 0.02 0.02) = 0.000% Distance limit 3.51 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 +/- 0.19 99.911% * 97.0740% (0.95 2.25 10.73) = 99.999% kept HN GLN 30 - HA VAL 83 12.18 +/- 0.54 0.033% * 0.8941% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HA VAL 83 11.40 +/- 0.50 0.049% * 0.5164% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 16.58 +/- 0.58 0.005% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 21.71 +/- 2.98 0.001% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 24.45 +/- 1.97 0.001% * 0.6266% (0.69 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.721, support = 0.0199, residual support = 10.9: HD1 TRP 87 - HA VAL 83 4.23 +/- 0.17 95.606% * 16.2579% (0.73 0.02 11.01) = 97.307% kept HE3 TRP 87 - HA VAL 83 7.47 +/- 0.26 3.179% * 6.2250% (0.28 0.02 11.01) = 1.239% kept HN TRP 27 - HA VAL 83 9.35 +/- 0.51 0.889% * 21.1793% (0.95 0.02 5.28) = 1.179% kept HN ALA 91 - HA VAL 83 11.34 +/- 0.73 0.270% * 14.4837% (0.65 0.02 0.02) = 0.244% HN THR 39 - HA VAL 83 19.72 +/- 0.75 0.010% * 17.1105% (0.76 0.02 0.02) = 0.011% HN GLU- 36 - HA VAL 83 18.36 +/- 0.63 0.015% * 7.6371% (0.34 0.02 0.02) = 0.007% HN LYS+ 102 - HA VAL 83 17.25 +/- 1.22 0.024% * 4.4308% (0.20 0.02 0.02) = 0.007% HN ALA 61 - HA VAL 83 20.59 +/- 0.81 0.008% * 12.6757% (0.57 0.02 0.02) = 0.006% Distance limit 3.67 A violated in 8 structures by 0.53 A, eliminated. Peak unassigned. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.4, support = 1.85, residual support = 9.04: QD2 LEU 80 - HA VAL 24 2.27 +/- 0.45 85.538% * 67.2479% (0.41 1.88 9.04) = 93.947% kept QD1 LEU 80 - HA VAL 24 3.54 +/- 0.74 14.155% * 26.1547% (0.22 1.35 9.04) = 6.046% kept QD1 LEU 73 - HA VAL 24 6.75 +/- 0.90 0.268% * 1.3926% (0.80 0.02 0.02) = 0.006% QG2 VAL 41 - HA VAL 24 9.56 +/- 0.46 0.023% * 0.6527% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HA VAL 24 10.46 +/- 0.75 0.014% * 0.3872% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 16.15 +/- 0.67 0.001% * 1.3926% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 17.57 +/- 0.91 0.001% * 1.6054% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 18.19 +/- 0.95 0.000% * 0.3872% (0.22 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 21.01 +/- 0.74 0.000% * 0.7797% (0.45 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.01 A, kept. Peak 2387 (2.11, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.7: O T HB VAL 24 - HA VAL 24 2.83 +/- 0.22 99.943% * 98.9275% (1.00 10.00 3.97 65.73) = 100.000% kept QB GLN 32 - HA VAL 24 10.11 +/- 0.53 0.055% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 23.68 +/- 0.76 0.000% * 0.8581% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 20.88 +/- 0.75 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 23.08 +/- 2.25 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 24.67 +/- 0.56 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2388 (2.99, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.0, residual support = 22.6: T HB3 TRP 27 - HA VAL 24 3.28 +/- 0.12 99.982% * 99.7179% (1.00 10.00 3.00 22.61) = 100.000% kept QE LYS+ 106 - HA VAL 24 17.27 +/- 1.91 0.006% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA VAL 24 18.40 +/- 0.62 0.003% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 18.22 +/- 0.65 0.004% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 19.14 +/- 0.69 0.003% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 20.53 +/- 0.64 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.34, residual support = 65.7: O HN VAL 24 - HA VAL 24 2.79 +/- 0.03 100.000% *100.0000% (0.97 4.34 65.73) = 100.000% kept Distance limit 3.34 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 = 0.824, support = 5.64, residual support = 32.5: O HN GLU- 25 - HA VAL 24 3.59 +/- 0.03 63.471% * 63.1986% (0.92 5.62 38.66) = 75.074% kept HN ASN 28 - HA VAL 24 3.96 +/- 0.28 36.416% * 36.5710% (0.53 5.71 14.16) = 24.925% kept HN ASP- 44 - HA VAL 24 10.33 +/- 0.43 0.113% * 0.2304% (0.95 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.75, 3.77, 66.14 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.12, residual support = 22.6: HN TRP 27 - HA VAL 24 3.26 +/- 0.13 99.812% * 94.7976% (0.45 3.12 22.61) = 99.997% kept HD1 TRP 87 - HA VAL 24 9.62 +/- 0.59 0.163% * 1.3442% (0.99 0.02 0.02) = 0.002% HN GLU- 36 - HA VAL 24 15.70 +/- 0.40 0.008% * 1.1764% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 17.88 +/- 0.50 0.004% * 1.3293% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 19.42 +/- 1.33 0.002% * 0.9316% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 15.66 +/- 0.78 0.009% * 0.2375% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 19.92 +/- 0.62 0.002% * 0.1835% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.38, residual support = 65.7: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.02 99.989% * 98.9402% (0.98 10.00 3.38 65.73) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.87 +/- 0.50 0.003% * 0.0571% (0.57 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 21.67 +/- 1.04 0.000% * 0.5853% (0.58 10.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.63 +/- 0.30 0.004% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 14.70 +/- 1.93 0.001% * 0.0314% (0.31 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.41 +/- 1.33 0.001% * 0.0434% (0.43 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 20.06 +/- 0.70 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 17.69 +/- 0.84 0.000% * 0.0338% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.42 +/- 1.39 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 22.36 +/- 2.26 0.000% * 0.0597% (0.59 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 26.96 +/- 0.91 0.000% * 0.0531% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 30.81 +/- 1.06 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 = 65.7: O QG2 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.992% * 97.9930% (1.00 3.46 65.73) = 100.000% kept HG LEU 63 - HB2 PRO 68 11.87 +/- 1.65 0.007% * 0.3293% (0.58 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.41 +/- 1.33 0.001% * 0.0748% (0.13 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 21.51 +/- 0.55 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 23.80 +/- 0.90 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 20.06 +/- 0.70 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 23.25 +/- 1.43 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 29.64 +/- 1.17 0.000% * 0.3674% (0.65 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2394 (0.60, 2.11, 32.16 ppm): 14 chemical-shift based assignments, quality = 0.813, support = 1.77, residual support = 7.58: QD2 LEU 80 - HB VAL 24 3.30 +/- 0.78 76.591% * 55.5102% (0.80 1.88 9.04) = 82.117% kept QG1 VAL 83 - HB VAL 24 4.31 +/- 0.73 22.870% * 40.4770% (0.87 1.27 0.91) = 17.880% kept QD1 LEU 73 - HB VAL 24 8.99 +/- 0.83 0.261% * 0.3030% (0.41 0.02 0.02) = 0.002% QD1 LEU 104 - HB2 PRO 68 12.31 +/- 1.29 0.054% * 0.4208% (0.57 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 PRO 68 10.99 +/- 1.20 0.105% * 0.1792% (0.24 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 24 11.51 +/- 0.86 0.054% * 0.1838% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 13.01 +/- 0.80 0.036% * 0.1792% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 14.93 +/- 1.51 0.016% * 0.3332% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 20.12 +/- 1.08 0.002% * 0.7113% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 18.29 +/- 0.70 0.004% * 0.3030% (0.41 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 20.00 +/- 0.54 0.002% * 0.3782% (0.51 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 20.16 +/- 0.83 0.002% * 0.3491% (0.47 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 23.00 +/- 0.82 0.001% * 0.5633% (0.76 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 21.08 +/- 0.37 0.002% * 0.1087% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.03 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.892, support = 3.95, residual support = 65.4: O T HA VAL 24 - HB VAL 24 2.83 +/- 0.22 85.932% * 96.2201% (0.90 10.00 3.97 65.73) = 99.486% kept O HD2 PRO 68 - HB2 PRO 68 3.88 +/- 0.07 14.062% * 3.0388% (0.10 1.00 5.47 35.54) = 0.514% HA LYS+ 38 - HB2 PRO 68 14.62 +/- 0.95 0.005% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.68 +/- 0.76 0.000% * 0.5692% (0.53 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.80 +/- 0.35 0.001% * 0.0962% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.12 +/- 1.58 0.000% * 0.0188% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2396 (2.10, 1.10, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.38, residual support = 65.7: O T HB VAL 24 - QG1 VAL 24 2.11 +/- 0.02 99.986% * 98.6521% (0.92 10.00 3.38 65.73) = 100.000% kept QB GLN 32 - QG1 VAL 24 9.69 +/- 0.83 0.013% * 0.1031% (0.97 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 21.67 +/- 1.04 0.000% * 1.0592% (0.99 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 18.64 +/- 1.59 0.000% * 0.0691% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 17.85 +/- 1.98 0.000% * 0.0266% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 19.64 +/- 2.25 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 22.53 +/- 3.19 0.000% * 0.0238% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 21.85 +/- 1.14 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.482, support = 5.84, residual support = 36.4: HN GLU- 25 - HB VAL 24 3.18 +/- 0.51 66.661% * 48.0885% (0.53 5.85 38.66) = 82.648% kept O HN ASN 69 - HB2 PRO 68 3.70 +/- 0.35 31.341% * 19.4712% (0.20 6.17 26.69) = 15.734% kept HN ASN 28 - HB VAL 24 5.78 +/- 0.26 1.975% * 31.7839% (0.92 2.20 14.16) = 1.618% kept HN ASP- 44 - HB VAL 24 12.86 +/- 0.65 0.019% * 0.1770% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.91 +/- 0.39 0.003% * 0.1047% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.54 +/- 0.75 0.001% * 0.1707% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.68 +/- 0.97 0.000% * 0.1066% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.16 +/- 0.91 0.000% * 0.0973% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.68, residual support = 65.7: O HN VAL 24 - HB VAL 24 2.24 +/- 0.25 100.000% * 99.7480% (0.38 4.68 65.73) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.58 +/- 0.81 0.000% * 0.2520% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 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 = 65.7: HN VAL 24 - QG1 VAL 24 2.52 +/- 0.58 100.000% *100.0000% (0.73 4.09 65.73) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.04 A, kept. Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.19, residual support = 127.3: O HN GLU- 25 - HB2 GLU- 25 2.67 +/- 0.49 98.107% * 98.5457% (0.41 6.19 127.33) = 99.985% kept HN ASN 28 - HB2 GLU- 25 5.60 +/- 0.13 1.888% * 0.7595% (0.98 0.02 4.61) = 0.015% HN ASP- 44 - HB2 GLU- 25 14.76 +/- 0.33 0.005% * 0.3474% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 23.64 +/- 0.75 0.000% * 0.3474% (0.45 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2401 (8.80, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 5.91, residual support = 125.1: O HN GLU- 25 - HB3 GLU- 25 2.66 +/- 0.69 97.444% * 58.8508% (0.41 5.98 127.33) = 98.222% kept HN ASN 28 - HB3 GLU- 25 5.68 +/- 0.16 2.549% * 40.7202% (0.98 1.74 4.61) = 1.778% kept HN ASP- 44 - HB3 GLU- 25 15.06 +/- 0.29 0.006% * 0.2145% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 23.99 +/- 1.11 0.000% * 0.2145% (0.45 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 5.27, residual support = 28.7: HN THR 26 - HB3 GLU- 25 3.11 +/- 0.17 99.998% * 98.7472% (0.34 5.27 28.68) = 100.000% kept HN LEU 71 - HB3 GLU- 25 18.50 +/- 0.91 0.002% * 0.8402% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 32.07 +/- 0.63 0.000% * 0.4126% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 2.0, residual support = 2.0: HN SER 85 - HA SER 82 3.27 +/- 0.12 98.952% * 88.7687% (0.26 2.00 2.00) = 99.980% kept HN GLN 32 - HA GLU- 25 8.23 +/- 0.20 0.409% * 3.4222% (1.00 0.02 0.02) = 0.016% HN LEU 80 - HA SER 82 8.00 +/- 0.25 0.490% * 0.3422% (0.10 0.02 0.41) = 0.002% HN LEU 80 - HA GLU- 25 10.72 +/- 0.78 0.086% * 1.0563% (0.31 0.02 0.02) = 0.001% HN ALA 34 - HA GLU- 25 12.32 +/- 0.17 0.036% * 1.4069% (0.41 0.02 0.02) = 0.001% HN SER 85 - HA GLU- 25 13.83 +/- 0.59 0.018% * 2.7403% (0.80 0.02 0.02) = 0.001% HN GLN 32 - HA SER 82 16.95 +/- 0.68 0.005% * 1.1086% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 20.04 +/- 0.78 0.002% * 0.4558% (0.13 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 21.00 +/- 1.25 0.002% * 0.1710% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 25.45 +/- 1.18 0.000% * 0.5280% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.53, support = 5.47, residual support = 101.6: O HN GLU- 25 - HA GLU- 25 2.72 +/- 0.03 84.172% * 41.2150% (0.41 5.98 127.33) = 79.057% kept HN ASN 28 - HA GLU- 25 3.60 +/- 0.05 15.780% * 58.2362% (0.98 3.55 4.61) = 20.943% kept HN ASN 28 - HA SER 82 11.80 +/- 0.72 0.014% * 0.1064% (0.32 0.02 0.02) = 0.000% HN GLU- 25 - HA SER 82 10.72 +/- 0.68 0.025% * 0.0446% (0.13 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 13.97 +/- 0.20 0.005% * 0.1502% (0.45 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 14.47 +/- 0.66 0.004% * 0.0487% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 22.97 +/- 0.79 0.000% * 0.1502% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 28.28 +/- 0.65 0.000% * 0.0487% (0.15 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.342, support = 3.24, residual support = 6.11: HN ALA 84 - HA SER 82 4.06 +/- 0.08 65.325% * 45.1996% (0.20 4.21 6.94) = 64.429% kept HD21 ASN 28 - HA GLU- 25 4.55 +/- 0.11 33.041% * 49.3243% (0.61 1.49 4.61) = 35.562% kept HE21 GLN 32 - HA GLU- 25 9.44 +/- 1.34 0.643% * 0.2434% (0.22 0.02 0.02) = 0.003% HD21 ASN 28 - HA SER 82 9.97 +/- 1.38 0.411% * 0.2148% (0.20 0.02 0.02) = 0.002% HZ2 TRP 87 - HA GLU- 25 11.31 +/- 0.64 0.148% * 0.4494% (0.41 0.02 0.02) = 0.001% HN ALA 84 - HA GLU- 25 12.27 +/- 0.50 0.087% * 0.6630% (0.61 0.02 0.02) = 0.001% HZ2 TRP 87 - HA SER 82 9.82 +/- 0.29 0.328% * 0.1456% (0.13 0.02 0.02) = 0.001% HN LEU 63 - HA GLU- 25 24.03 +/- 0.55 0.002% * 1.0834% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 25.97 +/- 0.47 0.001% * 1.0340% (0.95 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 23.21 +/- 0.72 0.002% * 0.3350% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 19.14 +/- 1.94 0.008% * 0.0788% (0.07 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 27.55 +/- 0.42 0.001% * 0.6630% (0.61 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 23.08 +/- 0.43 0.002% * 0.2148% (0.20 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 25.55 +/- 0.63 0.001% * 0.3510% (0.32 0.02 0.02) = 0.000% Distance limit 3.79 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 = 1.48, residual support = 4.61: HB2 ASN 28 - HA GLU- 25 3.44 +/- 0.34 95.313% * 92.9302% (0.99 1.48 4.61) = 99.983% kept HB2 ASP- 86 - HA SER 82 6.00 +/- 0.42 4.245% * 0.2987% (0.24 0.02 0.02) = 0.014% QE LYS+ 33 - HA GLU- 25 12.01 +/- 1.76 0.112% * 1.2672% (1.00 0.02 0.02) = 0.002% HB2 ASP- 86 - HA GLU- 25 12.43 +/- 0.48 0.052% * 0.9222% (0.73 0.02 0.02) = 0.001% HB2 ASN 35 - HA GLU- 25 13.11 +/- 0.65 0.037% * 0.4766% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HA SER 82 11.86 +/- 0.51 0.069% * 0.2495% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 12.96 +/- 0.59 0.042% * 0.4078% (0.32 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 13.56 +/- 0.63 0.032% * 0.2513% (0.20 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 16.52 +/- 0.83 0.010% * 0.7703% (0.61 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 11.69 +/- 0.65 0.080% * 0.0814% (0.06 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 23.05 +/- 1.43 0.001% * 1.1724% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 20.63 +/- 1.58 0.003% * 0.4105% (0.32 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 20.17 +/- 1.10 0.003% * 0.1544% (0.12 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 26.45 +/- 1.01 0.001% * 0.3798% (0.30 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 23.28 +/- 0.98 0.001% * 0.1719% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 29.20 +/- 0.91 0.000% * 0.0557% (0.04 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.11 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.312, support = 0.0196, residual support = 6.29: QB ALA 84 - HA SER 82 4.52 +/- 0.11 88.429% * 2.6264% (0.32 0.02 6.94) = 90.477% kept HB3 LEU 80 - HA SER 82 7.09 +/- 0.57 6.783% * 1.2898% (0.16 0.02 0.41) = 3.408% kept HB2 LEU 31 - HA GLU- 25 8.17 +/- 0.33 2.629% * 2.7903% (0.34 0.02 0.02) = 2.858% kept HB3 LEU 80 - HA GLU- 25 10.06 +/- 0.57 0.791% * 3.9817% (0.49 0.02 0.02) = 1.227% kept QB ALA 84 - HA GLU- 25 12.22 +/- 0.44 0.234% * 8.1077% (0.99 0.02 0.02) = 0.739% HB3 LEU 73 - HA GLU- 25 11.03 +/- 0.50 0.431% * 3.3630% (0.41 0.02 0.02) = 0.565% HG3 LYS+ 33 - HA GLU- 25 13.10 +/- 1.92 0.272% * 2.2744% (0.28 0.02 0.02) = 0.241% HG LEU 98 - HA GLU- 25 16.23 +/- 0.53 0.042% * 7.7381% (0.95 0.02 0.02) = 0.128% HB3 ASP- 44 - HA GLU- 25 16.58 +/- 0.85 0.039% * 5.9400% (0.73 0.02 0.02) = 0.090% HB VAL 42 - HA GLU- 25 16.75 +/- 0.40 0.034% * 2.7903% (0.34 0.02 0.02) = 0.037% HG LEU 98 - HA SER 82 16.79 +/- 0.76 0.036% * 2.5067% (0.31 0.02 0.02) = 0.035% HB3 ASP- 44 - HA SER 82 16.37 +/- 0.79 0.043% * 1.9242% (0.24 0.02 0.02) = 0.032% HB2 LEU 31 - HA SER 82 14.80 +/- 0.83 0.079% * 0.9039% (0.11 0.02 0.02) = 0.028% HB3 PRO 93 - HA GLU- 25 21.82 +/- 0.74 0.007% * 8.1620% (1.00 0.02 0.02) = 0.022% HB3 LEU 73 - HA SER 82 15.84 +/- 0.87 0.052% * 1.0894% (0.13 0.02 0.02) = 0.022% HB3 PRO 93 - HA SER 82 18.25 +/- 0.43 0.021% * 2.6440% (0.32 0.02 0.02) = 0.021% HG3 LYS+ 106 - HA GLU- 25 22.40 +/- 0.86 0.006% * 5.2918% (0.65 0.02 0.02) = 0.013% HB2 LEU 63 - HA GLU- 25 22.50 +/- 0.82 0.006% * 4.9615% (0.61 0.02 0.02) = 0.012% HG3 LYS+ 106 - HA SER 82 19.48 +/- 0.68 0.014% * 1.7142% (0.21 0.02 0.02) = 0.010% HG3 LYS+ 102 - HA GLU- 25 22.78 +/- 1.22 0.006% * 3.6674% (0.45 0.02 0.02) = 0.008% QB ALA 124 - HA GLU- 25 27.55 +/- 1.68 0.002% * 7.0957% (0.87 0.02 0.02) = 0.005% HB VAL 42 - HA SER 82 19.69 +/- 0.68 0.013% * 0.9039% (0.11 0.02 0.02) = 0.005% HG3 LYS+ 65 - HA GLU- 25 25.24 +/- 1.18 0.003% * 2.7903% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 102 - HA SER 82 22.57 +/- 1.12 0.006% * 1.1880% (0.15 0.02 0.02) = 0.003% HB2 LEU 63 - HA SER 82 23.86 +/- 0.79 0.004% * 1.6072% (0.20 0.02 0.02) = 0.003% HG3 LYS+ 33 - HA SER 82 22.06 +/- 1.79 0.008% * 0.7368% (0.09 0.02 0.02) = 0.002% HB2 LYS+ 112 - HA GLU- 25 32.24 +/- 0.30 0.001% * 4.3037% (0.53 0.02 0.02) = 0.001% QB ALA 124 - HA SER 82 29.87 +/- 1.28 0.001% * 2.2986% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA SER 82 24.67 +/- 0.93 0.003% * 0.7368% (0.09 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA GLU- 25 30.17 +/- 0.74 0.001% * 2.2744% (0.28 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA SER 82 28.66 +/- 0.52 0.001% * 1.3942% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 65 - HA SER 82 29.03 +/- 0.96 0.001% * 0.9039% (0.11 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 20 structures by 0.96 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.53, support = 0.0198, residual support = 0.0198: QG2 VAL 108 - HA SER 82 14.80 +/- 0.91 62.697% * 7.4304% (0.30 0.02 0.02) = 48.112% kept QG2 VAL 108 - HA GLU- 25 19.46 +/- 0.88 12.060% * 22.9376% (0.92 0.02 0.02) = 28.569% kept HB2 LEU 104 - HA GLU- 25 22.87 +/- 0.35 4.687% * 19.8967% (0.80 0.02 0.02) = 9.631% kept QD1 ILE 119 - HA GLU- 25 23.60 +/- 0.51 3.901% * 12.0948% (0.49 0.02 0.02) = 4.872% kept HB2 LEU 104 - HA SER 82 23.03 +/- 0.55 4.509% * 6.4453% (0.26 0.02 0.02) = 3.002% kept HG LEU 63 - HA GLU- 25 24.12 +/- 0.97 3.563% * 5.5320% (0.22 0.02 0.02) = 2.036% kept QD1 ILE 119 - HA SER 82 23.50 +/- 0.59 3.990% * 3.9180% (0.16 0.02 0.02) = 1.615% kept HG3 LYS+ 112 - HA GLU- 25 31.62 +/- 0.91 0.673% * 15.0711% (0.61 0.02 0.02) = 1.047% kept HG3 LYS+ 112 - HA SER 82 28.58 +/- 0.85 1.229% * 4.8821% (0.20 0.02 0.02) = 0.620% HG LEU 63 - HA SER 82 25.10 +/- 0.64 2.690% * 1.7920% (0.07 0.02 0.02) = 0.498% Distance limit 3.83 A violated in 20 structures by 9.92 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.255, support = 2.35, residual support = 11.9: HB2 GLU- 29 - HA THR 26 2.41 +/- 0.76 87.714% * 17.7286% (0.22 1.31 1.75) = 62.324% kept HB2 GLU- 25 - HA THR 26 4.30 +/- 0.51 12.268% * 76.6243% (0.31 4.07 28.68) = 37.675% kept HB3 ASP- 76 - HA THR 26 13.67 +/- 0.63 0.006% * 1.0931% (0.90 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 15.23 +/- 0.39 0.003% * 1.0931% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 14.42 +/- 1.44 0.006% * 0.5011% (0.41 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 17.55 +/- 0.69 0.001% * 0.5933% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 19.73 +/- 1.27 0.001% * 1.1530% (0.95 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 23.65 +/- 0.51 0.000% * 0.8373% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 24.88 +/- 1.08 0.000% * 0.3762% (0.31 0.02 0.02) = 0.000% Distance limit 3.11 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 = 4.69, residual support = 35.7: O HN THR 26 - HA THR 26 2.81 +/- 0.01 99.994% * 98.5952% (0.34 4.69 35.72) = 100.000% kept HN LEU 71 - HA THR 26 14.37 +/- 0.61 0.006% * 0.9421% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 29.50 +/- 0.58 0.000% * 0.4627% (0.38 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.545, support = 1.57, residual support = 4.63: HN GLN 30 - HA THR 26 3.70 +/- 0.18 29.257% * 80.9344% (0.69 1.81 5.89) = 69.427% kept HN GLU- 29 - HA THR 26 3.16 +/- 0.15 70.724% * 14.7435% (0.22 1.02 1.75) = 30.573% kept HN GLU- 14 - HA THR 26 14.64 +/- 2.13 0.013% * 1.2765% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 26 15.83 +/- 0.48 0.005% * 0.7899% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 19.28 +/- 0.38 0.001% * 1.0878% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 22.42 +/- 2.12 0.001% * 1.1680% (0.90 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.385, support = 2.22, residual support = 13.9: HN THR 23 - HB THR 26 3.49 +/- 0.21 95.922% * 68.5739% (0.38 2.25 14.13) = 98.370% kept HD2 HIS 22 - HB THR 26 6.55 +/- 1.18 4.049% * 26.9056% (0.99 0.33 0.02) = 1.629% kept HD21 ASN 35 - HB THR 26 14.99 +/- 0.82 0.017% * 1.1156% (0.69 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 17.54 +/- 0.75 0.006% * 0.5540% (0.34 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 20.99 +/- 0.98 0.002% * 1.6097% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 20.66 +/- 0.89 0.002% * 1.2412% (0.76 0.02 0.02) = 0.000% Distance limit 3.57 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 = 4.43, residual support = 22.1: HN TRP 27 - HB THR 26 3.36 +/- 0.09 99.955% * 98.0743% (0.84 4.43 22.15) = 100.000% kept HD1 TRP 87 - HB THR 26 14.51 +/- 0.57 0.016% * 0.4598% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.10 +/- 0.23 0.012% * 0.2580% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 17.40 +/- 0.21 0.005% * 0.4754% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 19.67 +/- 0.83 0.003% * 0.2580% (0.49 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 19.32 +/- 0.54 0.003% * 0.2179% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 17.67 +/- 0.55 0.005% * 0.0928% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 22.07 +/- 1.39 0.001% * 0.1636% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.13, 4.23, 69.37 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.16, residual support = 35.7: O HN THR 26 - HB THR 26 1.96 +/- 0.03 100.000% * 99.8152% (0.80 4.16 35.72) = 100.000% kept HN LEU 71 - HB THR 26 15.68 +/- 0.63 0.000% * 0.1848% (0.31 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2415 (4.62, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 0.75, residual support = 2.74: HA CYS 21 - QG2 THR 26 2.02 +/- 0.18 99.732% * 81.7100% (0.18 0.75 2.74) = 99.966% kept HA ALA 20 - QG2 THR 26 5.48 +/- 0.24 0.258% * 10.7923% (0.87 0.02 0.02) = 0.034% HA LEU 71 - QG2 THR 26 9.61 +/- 0.60 0.010% * 1.9197% (0.15 0.02 0.02) = 0.000% HA LYS+ 102 - QG2 THR 26 17.41 +/- 0.46 0.000% * 5.5780% (0.45 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.864, support = 0.0198, residual support = 0.0198: HB2 GLU- 14 - QG2 THR 26 10.87 +/- 1.74 57.874% * 18.7520% (0.92 0.02 0.02) = 67.262% kept HG2 MET 11 - QG2 THR 26 15.71 +/- 3.16 11.739% * 19.2160% (0.95 0.02 0.02) = 13.981% kept HB2 PRO 93 - QG2 THR 26 13.85 +/- 0.66 14.750% * 12.3210% (0.61 0.02 0.02) = 11.264% kept HG2 PRO 58 - QG2 THR 26 18.85 +/- 0.41 2.251% * 17.6208% (0.87 0.02 0.02) = 2.458% kept HG3 PRO 52 - QG2 THR 26 19.73 +/- 1.80 1.767% * 17.6208% (0.87 0.02 0.02) = 1.930% kept HB2 PRO 68 - QG2 THR 26 16.23 +/- 0.92 5.999% * 3.1343% (0.15 0.02 0.02) = 1.165% kept HB VAL 108 - QG2 THR 26 17.84 +/- 1.01 3.266% * 5.0653% (0.25 0.02 0.02) = 1.025% kept HB2 ARG+ 54 - QG2 THR 26 18.91 +/- 0.96 2.354% * 6.2698% (0.31 0.02 0.02) = 0.915% Distance limit 3.34 A violated in 20 structures by 6.46 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 = 5.89: T HG2 GLN 30 - QG2 THR 26 2.68 +/- 0.57 99.621% * 99.5048% (0.99 10.00 0.75 5.89) = 99.999% kept HB3 ASN 28 - QG2 THR 26 7.44 +/- 0.12 0.376% * 0.2584% (0.97 1.00 0.02 0.15) = 0.001% QE LYS+ 121 - QG2 THR 26 19.50 +/- 1.92 0.001% * 0.1624% (0.61 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 18.07 +/- 1.01 0.002% * 0.0744% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.873, support = 2.81, residual support = 11.6: QD2 LEU 80 - HB3 TRP 27 3.31 +/- 0.67 50.901% * 37.5834% (0.80 2.62 5.92) = 51.445% kept QD1 LEU 73 - HB3 TRP 27 4.12 +/- 0.99 30.627% * 55.3148% (1.00 3.08 18.38) = 45.559% kept QG1 VAL 83 - HB3 TRP 27 3.96 +/- 0.63 18.455% * 6.0373% (0.18 1.92 5.28) = 2.996% kept QD1 LEU 63 - HB3 TRP 27 13.63 +/- 0.72 0.008% * 0.3587% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 14.98 +/- 0.96 0.004% * 0.2031% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 16.09 +/- 0.90 0.003% * 0.2031% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 18.68 +/- 0.77 0.001% * 0.2996% (0.84 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2420 (3.78, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.0, residual support = 22.6: T HA VAL 24 - HB3 TRP 27 3.28 +/- 0.12 99.295% * 98.5200% (0.76 10.00 3.00 22.61) = 100.000% kept HA VAL 83 - HB3 TRP 27 7.64 +/- 0.69 0.694% * 0.0174% (0.14 1.00 0.02 5.28) = 0.000% T HA LYS+ 38 - HB3 TRP 27 16.72 +/- 0.43 0.006% * 1.2636% (0.98 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 16.99 +/- 0.59 0.005% * 0.1989% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 22.6: HA VAL 24 - HB2 TRP 27 2.19 +/- 0.20 99.999% * 99.1878% (0.97 3.00 22.61) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 16.72 +/- 0.31 0.001% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 17.96 +/- 0.59 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 21.38 +/- 1.56 0.000% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.906, support = 2.66, residual support = 7.82: QD2 LEU 80 - HB2 TRP 27 3.30 +/- 0.47 58.630% * 40.3510% (0.98 2.62 5.92) = 74.099% kept QD1 LEU 73 - HB2 TRP 27 5.03 +/- 0.75 10.452% * 48.2555% (0.90 3.42 18.38) = 15.797% kept QG1 VAL 83 - HB2 TRP 27 3.72 +/- 0.45 30.901% * 10.4393% (0.38 1.77 5.28) = 10.104% kept QD1 LEU 63 - HB2 TRP 27 14.86 +/- 0.64 0.008% * 0.2822% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 16.64 +/- 0.78 0.004% * 0.2629% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 16.16 +/- 0.87 0.005% * 0.0971% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 19.98 +/- 0.73 0.001% * 0.3119% (0.99 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2423 (0.01, 4.13, 56.27 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 3.05, residual support = 18.6: QD1 LEU 31 - HA ASN 28 3.50 +/- 0.59 100.000% *100.0000% (0.76 3.05 18.58) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.13 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 4.31, residual support = 92.9: O T HA GLU- 29 - HG3 GLU- 29 3.54 +/- 0.21 99.637% * 97.0747% (0.22 10.00 4.31 92.87) = 99.996% kept T HA LYS+ 33 - HG3 GLU- 29 10.03 +/- 0.77 0.267% * 1.4873% (0.34 10.00 0.02 0.02) = 0.004% HB2 SER 37 - HG3 GLU- 29 15.57 +/- 1.23 0.020% * 0.4208% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 17.41 +/- 1.35 0.010% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 13.51 +/- 0.91 0.036% * 0.0673% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 15.44 +/- 1.55 0.024% * 0.0863% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 19.33 +/- 1.34 0.005% * 0.2995% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 30.43 +/- 1.33 0.000% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.02 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.33, residual support = 94.5: O HD1 TRP 27 - HB2 TRP 27 2.86 +/- 0.33 99.030% * 98.3937% (0.98 3.33 94.47) = 99.994% kept HE21 GLN 30 - HB2 TRP 27 8.02 +/- 2.13 0.967% * 0.5559% (0.92 0.02 0.02) = 0.006% QD PHE 59 - HB2 TRP 27 18.05 +/- 0.65 0.002% * 0.5902% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 20.08 +/- 2.12 0.001% * 0.4602% (0.76 0.02 0.02) = 0.000% Distance limit 3.71 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 = 5.25, residual support = 94.5: O HN TRP 27 - HB2 TRP 27 2.23 +/- 0.08 99.975% * 98.1900% (0.76 5.25 94.47) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 9.60 +/- 0.49 0.017% * 0.4518% (0.92 0.02 6.24) = 0.000% HN GLU- 36 - HB2 TRP 27 13.77 +/- 0.24 0.002% * 0.2771% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 15.76 +/- 0.32 0.001% * 0.4630% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 12.32 +/- 0.51 0.004% * 0.0662% (0.14 0.02 6.24) = 0.000% HN ALA 91 - HB2 TRP 27 16.09 +/- 0.81 0.001% * 0.2012% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 TRP 27 17.78 +/- 1.34 0.000% * 0.1837% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 18.64 +/- 0.57 0.000% * 0.1670% (0.34 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.81, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.59, residual support = 42.1: HN ASN 28 - HB2 TRP 27 2.63 +/- 0.08 97.091% * 99.5640% (0.92 5.59 42.08) = 99.998% kept HN GLU- 25 - HB2 TRP 27 4.77 +/- 0.07 2.844% * 0.0595% (0.15 0.02 0.16) = 0.002% HN ASP- 44 - HB2 TRP 27 9.02 +/- 0.32 0.065% * 0.0676% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 19.91 +/- 0.93 0.001% * 0.3089% (0.80 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.782, support = 3.93, residual support = 87.1: O HE3 TRP 27 - HB3 TRP 27 2.90 +/- 0.34 89.655% * 55.3920% (0.76 4.06 94.47) = 91.996% kept HN THR 23 - HB3 TRP 27 4.56 +/- 0.50 9.930% * 43.5096% (0.98 2.49 2.07) = 8.003% kept HD2 HIS 22 - HB3 TRP 27 7.48 +/- 0.42 0.404% * 0.0795% (0.22 0.02 0.02) = 0.001% QE PHE 95 - HB3 TRP 27 14.13 +/- 0.80 0.007% * 0.3538% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 18.54 +/- 0.97 0.001% * 0.2452% (0.69 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 21.26 +/- 0.83 0.001% * 0.2982% (0.84 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 18.59 +/- 0.76 0.002% * 0.1218% (0.34 0.02 0.02) = 0.000% Distance limit 3.88 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 = 3.75, residual support = 94.4: O HD1 TRP 27 - HB3 TRP 27 3.63 +/- 0.19 92.252% * 98.5706% (0.98 3.75 94.47) = 99.958% kept HE21 GLN 30 - HB3 TRP 27 7.15 +/- 2.07 7.732% * 0.4947% (0.92 0.02 0.02) = 0.042% QD PHE 59 - HB3 TRP 27 16.68 +/- 0.72 0.011% * 0.5252% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 19.13 +/- 2.07 0.005% * 0.4095% (0.76 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.02 A, kept. Peak 2430 (7.74, 2.99, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.53, residual support = 94.5: O HN TRP 27 - HB3 TRP 27 2.73 +/- 0.11 99.903% * 98.2800% (0.76 5.53 94.47) = 100.000% kept HD1 TRP 87 - HB3 TRP 27 9.29 +/- 0.50 0.068% * 0.4293% (0.92 0.02 6.24) = 0.000% HN GLU- 36 - HB3 TRP 27 14.04 +/- 0.41 0.006% * 0.2633% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB3 TRP 27 15.53 +/- 0.54 0.003% * 0.4400% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 TRP 27 12.24 +/- 0.51 0.013% * 0.0629% (0.14 0.02 6.24) = 0.000% HN ALA 91 - HB3 TRP 27 15.31 +/- 0.85 0.003% * 0.1912% (0.41 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 16.95 +/- 0.62 0.002% * 0.1586% (0.34 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 17.66 +/- 1.33 0.002% * 0.1746% (0.38 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2431 (8.82, 2.99, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 6.06, residual support = 42.1: HN ASN 28 - HB3 TRP 27 4.00 +/- 0.05 99.990% * 99.4969% (0.65 6.06 42.08) = 100.000% kept HN ASN 69 - HB3 TRP 27 18.85 +/- 1.09 0.010% * 0.5031% (0.99 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.36 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.57, residual support = 18.6: HN LEU 31 - HA ASN 28 3.27 +/- 0.28 99.906% * 95.1120% (0.22 3.57 18.58) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.47 +/- 0.26 0.035% * 2.3488% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.49 +/- 0.17 0.058% * 0.4196% (0.18 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 21.68 +/- 0.48 0.001% * 0.6662% (0.28 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 24.92 +/- 0.75 0.001% * 1.4534% (0.61 0.02 0.02) = 0.000% Distance limit 3.91 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 = 4.78, residual support = 7.13: HN GLN 30 - HA ASN 28 4.06 +/- 0.11 98.288% * 93.8521% (0.18 4.78 7.13) = 99.989% kept HN ASN 35 - HA ASN 28 8.07 +/- 0.18 1.624% * 0.4997% (0.22 0.02 0.02) = 0.009% HN LYS+ 99 - HA ASN 28 14.10 +/- 0.37 0.057% * 2.0717% (0.92 0.02 0.02) = 0.001% HN GLU- 14 - HA ASN 28 18.00 +/- 2.17 0.021% * 1.6297% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASN 28 20.05 +/- 2.71 0.009% * 1.9468% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.22 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 6.93, residual support = 99.4: O HN ASN 28 - HB2 ASN 28 2.75 +/- 0.17 99.966% * 99.3349% (0.65 6.93 99.40) = 100.000% kept HN ASN 28 - HB2 ASN 35 10.83 +/- 0.80 0.031% * 0.0892% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 15.89 +/- 0.98 0.003% * 0.1366% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 20.89 +/- 0.70 0.001% * 0.4393% (0.99 0.02 0.02) = 0.000% Distance limit 3.31 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 = 3.83, residual support = 99.4: O HD22 ASN 28 - HB3 ASN 28 3.41 +/- 0.49 99.989% * 99.8673% (0.98 3.83 99.40) = 100.000% kept QE PHE 72 - HB3 ASN 28 16.48 +/- 0.43 0.011% * 0.1327% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.11 A, kept. Peak 2436 (7.62, 2.73, 38.30 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.23, residual support = 99.4: O HD21 ASN 28 - HB3 ASN 28 3.72 +/- 0.22 99.148% * 98.5305% (0.87 3.23 99.40) = 99.994% kept HZ2 TRP 87 - HB3 ASN 28 8.71 +/- 0.79 0.829% * 0.6887% (0.98 0.02 0.02) = 0.006% QE PHE 60 - HB3 ASN 28 15.61 +/- 0.47 0.020% * 0.4826% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HB3 ASN 28 22.75 +/- 0.51 0.002% * 0.1752% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HB3 ASN 28 25.88 +/- 0.66 0.001% * 0.1230% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.34 A, kept. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.508, support = 5.36, residual support = 28.4: HN GLU- 29 - HB3 ASN 28 3.94 +/- 0.09 88.466% * 46.7114% (0.45 5.69 31.47) = 87.395% kept HN GLN 30 - HB3 ASN 28 5.54 +/- 0.11 11.410% * 52.2333% (0.92 3.09 7.13) = 12.604% kept HN ASP- 86 - HB3 ASN 28 12.61 +/- 0.66 0.088% * 0.3177% (0.87 0.02 0.02) = 0.001% HN LYS+ 99 - HB3 ASN 28 15.57 +/- 0.54 0.024% * 0.2074% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 19.62 +/- 2.24 0.008% * 0.2933% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 22.30 +/- 2.77 0.003% * 0.2370% (0.65 0.02 0.02) = 0.000% Distance limit 3.71 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 = 6.59, residual support = 99.4: O HN ASN 28 - HB3 ASN 28 3.52 +/- 0.03 98.444% * 99.6299% (0.92 6.59 99.40) = 99.999% kept HN GLU- 25 - HB3 ASN 28 7.12 +/- 0.31 1.514% * 0.0505% (0.15 0.02 4.61) = 0.001% HN ASP- 44 - HB3 ASN 28 13.04 +/- 0.48 0.039% * 0.0574% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 20.57 +/- 0.71 0.003% * 0.2622% (0.80 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.13 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.368, support = 0.0196, residual support = 6.99: HN GLN 30 - HB2 ASN 28 4.87 +/- 0.15 96.363% * 7.8959% (0.38 0.02 7.13) = 98.011% kept HN GLN 30 - HB2 ASN 35 9.25 +/- 0.86 2.382% * 2.4562% (0.12 0.02 0.02) = 0.754% HN LYS+ 99 - HB2 ASN 35 11.03 +/- 0.76 0.780% * 6.5298% (0.31 0.02 0.02) = 0.656% HN ASP- 86 - HB2 ASN 28 13.22 +/- 0.39 0.250% * 6.4934% (0.31 0.02 0.02) = 0.209% HN LYS+ 99 - HB2 ASN 28 16.89 +/- 0.50 0.057% * 20.9915% (1.00 0.02 0.02) = 0.155% HN GLU- 14 - HB2 ASN 28 18.87 +/- 2.24 0.044% * 19.9013% (0.95 0.02 0.02) = 0.112% HN GLU- 14 - HB2 ASN 35 18.80 +/- 2.30 0.043% * 6.1907% (0.29 0.02 0.02) = 0.034% HE1 HIS 122 - HB2 ASN 35 19.20 +/- 2.98 0.038% * 6.5298% (0.31 0.02 0.02) = 0.032% HE1 HIS 122 - HB2 ASN 28 22.92 +/- 2.65 0.011% * 20.9915% (1.00 0.02 0.02) = 0.030% HN ASP- 86 - HB2 ASN 35 18.52 +/- 0.91 0.033% * 2.0199% (0.10 0.02 0.02) = 0.009% Distance limit 3.12 A violated in 20 structures by 1.75 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 3.5, residual support = 99.4: O HD21 ASN 28 - HB2 ASN 28 3.74 +/- 0.47 99.260% * 97.7439% (0.61 3.50 99.40) = 99.996% kept HZ2 TRP 87 - HB2 ASN 28 9.73 +/- 0.64 0.443% * 0.7377% (0.80 0.02 0.02) = 0.003% HZ2 TRP 87 - HB2 ASN 35 12.33 +/- 0.89 0.112% * 0.2295% (0.25 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASN 35 11.33 +/- 1.07 0.147% * 0.1738% (0.19 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 28 15.85 +/- 0.30 0.021% * 0.8505% (0.92 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 16.44 +/- 0.95 0.018% * 0.2646% (0.29 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.34 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 6.02, residual support = 25.0: O HN GLN 30 - HA GLU- 29 3.56 +/- 0.03 96.275% * 96.5250% (0.49 6.02 25.02) = 99.997% kept HN GLN 30 - HA GLN 32 6.52 +/- 0.16 2.577% * 0.0718% (0.11 0.02 1.78) = 0.002% HN GLN 30 - HA LYS+ 33 7.68 +/- 0.16 0.967% * 0.0880% (0.13 0.02 0.02) = 0.001% HN GLU- 14 - HA GLU- 29 16.01 +/- 2.34 0.019% * 0.6530% (0.99 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.89 +/- 2.39 0.050% * 0.1791% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 13.07 +/- 0.66 0.042% * 0.1424% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 17.28 +/- 0.57 0.008% * 0.6358% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 14.54 +/- 0.41 0.021% * 0.1744% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.67 +/- 0.48 0.009% * 0.2709% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.42 +/- 2.42 0.011% * 0.1463% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.51 +/- 2.43 0.002% * 0.6530% (0.99 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 19.43 +/- 2.28 0.005% * 0.1791% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 20.17 +/- 2.83 0.004% * 0.1463% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.40 +/- 0.45 0.007% * 0.0607% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 21.12 +/- 0.47 0.002% * 0.0743% (0.11 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.50 A, kept. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.608, support = 5.87, residual support = 65.4: O HN GLU- 29 - HB2 GLU- 29 2.69 +/- 0.53 77.315% * 29.8709% (0.41 5.72 92.87) = 59.480% kept HN GLN 30 - HB2 GLU- 29 3.34 +/- 0.59 22.678% * 69.3756% (0.90 6.09 25.02) = 40.520% kept HN GLU- 14 - HB2 GLU- 29 14.77 +/- 2.24 0.004% * 0.2124% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 16.81 +/- 0.87 0.002% * 0.2124% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 18.76 +/- 0.60 0.001% * 0.1542% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 22.72 +/- 2.27 0.000% * 0.1746% (0.69 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.02 A, kept. Peak 2443 (8.31, 2.15, 30.32 ppm): 12 chemical-shift based assignments, quality = 0.631, support = 5.29, residual support = 62.1: O HN GLU- 29 - HB3 GLU- 29 3.04 +/- 0.66 68.563% * 34.9410% (0.41 5.71 92.87) = 54.647% kept HN GLN 30 - HB3 GLU- 29 3.55 +/- 0.21 31.172% * 63.7827% (0.90 4.78 25.02) = 45.353% kept HN GLN 30 - QB GLU- 36 8.99 +/- 0.21 0.137% * 0.0827% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 14.57 +/- 2.52 0.021% * 0.2487% (0.84 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 9.98 +/- 0.27 0.073% * 0.0379% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 14.54 +/- 2.27 0.015% * 0.0770% (0.26 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 13.56 +/- 0.37 0.012% * 0.0559% (0.19 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 17.29 +/- 0.91 0.002% * 0.2487% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 18.87 +/- 0.48 0.002% * 0.1806% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 18.98 +/- 2.21 0.002% * 0.0634% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 22.81 +/- 2.18 0.001% * 0.2045% (0.69 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 20.30 +/- 0.45 0.001% * 0.0770% (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 = 0.887, support = 4.42, residual support = 91.8: O T HG2 GLU- 29 - HB3 GLU- 29 2.92 +/- 0.10 25.589% * 95.1378% (0.99 10.00 4.44 92.87) = 89.051% kept O T HG2 GLU- 36 - QB GLU- 36 2.43 +/- 0.08 74.372% * 4.0244% (0.04 10.00 4.30 82.99) = 10.948% kept T HG2 GLU- 29 - QB GLU- 36 9.38 +/- 0.68 0.026% * 0.2947% (0.31 10.00 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 11.07 +/- 0.91 0.009% * 0.1299% (0.14 10.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 16.00 +/- 0.83 0.001% * 0.0951% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 17.92 +/- 0.64 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 17.24 +/- 0.88 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 18.22 +/- 0.44 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 16.11 +/- 0.88 0.001% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 24.63 +/- 0.56 0.000% * 0.0659% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 21.12 +/- 0.35 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 26.51 +/- 0.75 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 22.90 +/- 0.65 0.000% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 23.30 +/- 0.28 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 25.38 +/- 0.80 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 22.10 +/- 0.42 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2445 (1.62, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 0.02: QD LYS+ 33 - HA GLN 30 4.63 +/- 1.01 99.668% * 23.5232% (0.95 0.02 0.02) = 99.847% kept HD2 LYS+ 74 - HA GLN 30 13.63 +/- 0.53 0.268% * 9.3329% (0.38 0.02 0.02) = 0.107% QB ALA 57 - HA GLN 30 17.98 +/- 0.49 0.050% * 17.0813% (0.69 0.02 0.02) = 0.036% HB3 LEU 123 - HA GLN 30 25.58 +/- 1.44 0.006% * 23.5232% (0.95 0.02 0.02) = 0.006% HG3 ARG+ 54 - HA GLN 30 26.28 +/- 1.57 0.005% * 8.4823% (0.34 0.02 0.02) = 0.002% HD3 LYS+ 111 - HA GLN 30 30.44 +/- 0.46 0.002% * 18.0571% (0.73 0.02 0.02) = 0.002% Distance limit 3.66 A violated in 14 structures by 1.09 A, eliminated. Peak unassigned. Peak 2446 (0.83, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 0.02, residual support = 0.02: QD1 LEU 71 - HA GLN 30 4.42 +/- 0.38 99.956% * 8.2693% (0.15 0.02 0.02) = 99.887% kept QD2 LEU 123 - HA GLN 30 21.29 +/- 1.09 0.009% * 48.0646% (0.90 0.02 0.02) = 0.052% HB3 LEU 104 - HA GLN 30 19.78 +/- 0.38 0.014% * 22.0331% (0.41 0.02 0.02) = 0.037% QD1 LEU 123 - HA GLN 30 19.37 +/- 1.24 0.016% * 8.2693% (0.15 0.02 0.02) = 0.016% HG3 LYS+ 121 - HA GLN 30 23.66 +/- 1.22 0.005% * 13.3638% (0.25 0.02 0.02) = 0.008% Distance limit 3.86 A violated in 10 structures by 0.56 A, eliminated. Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.47, residual support = 162.6: O HN GLN 30 - HA GLN 30 2.84 +/- 0.01 97.343% * 99.0097% (0.98 6.47 162.60) = 99.995% kept HN GLU- 29 - HA GLN 30 5.22 +/- 0.16 2.598% * 0.1767% (0.57 0.02 25.02) = 0.005% HN GLU- 14 - HA GLN 30 12.08 +/- 2.30 0.052% * 0.2144% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 15.65 +/- 0.47 0.004% * 0.1399% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 17.74 +/- 0.47 0.002% * 0.2952% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 18.82 +/- 2.10 0.001% * 0.1642% (0.53 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2448 (8.31, 2.04, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.976, support = 6.66, residual support = 161.1: O HN GLN 30 - HB2 GLN 30 3.52 +/- 0.04 96.313% * 75.6460% (0.98 6.70 162.60) = 98.942% kept HN GLU- 29 - HB2 GLN 30 6.21 +/- 0.20 3.277% * 23.7529% (0.57 3.64 25.02) = 1.057% kept HN GLU- 14 - HB2 GLN 30 11.90 +/- 2.18 0.368% * 0.1584% (0.69 0.02 0.02) = 0.001% HN LYS+ 99 - HB2 GLN 30 14.39 +/- 0.54 0.021% * 0.1034% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 16.57 +/- 0.46 0.009% * 0.2181% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 16.67 +/- 2.09 0.011% * 0.1213% (0.53 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.03 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.93, residual support = 162.6: O HN GLN 30 - HB3 GLN 30 2.31 +/- 0.15 98.734% * 98.4418% (0.65 6.93 162.60) = 99.999% kept HN GLU- 29 - HB3 GLN 30 4.81 +/- 0.28 1.252% * 0.0870% (0.20 0.02 25.02) = 0.001% HN GLU- 14 - HB3 GLN 30 13.19 +/- 2.17 0.010% * 0.4356% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLN 30 14.72 +/- 0.49 0.002% * 0.3812% (0.87 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 15.16 +/- 0.45 0.001% * 0.2488% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 17.58 +/- 2.11 0.001% * 0.4057% (0.92 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2450 (8.32, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 7.42, residual support = 162.6: HN GLN 30 - HG2 GLN 30 3.04 +/- 0.47 95.499% * 98.5439% (0.65 7.42 162.60) = 99.996% kept HN GLU- 29 - HG2 GLN 30 5.15 +/- 0.61 4.371% * 0.0813% (0.20 0.02 25.02) = 0.004% HN GLU- 14 - HG2 GLN 30 11.84 +/- 2.12 0.117% * 0.4070% (0.99 0.02 0.02) = 0.001% HN LYS+ 99 - HG2 GLN 30 16.94 +/- 0.49 0.004% * 0.3562% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 18.89 +/- 1.99 0.003% * 0.3791% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 16.59 +/- 0.42 0.005% * 0.2325% (0.57 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.07 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.57, residual support = 162.6: O HE21 GLN 30 - HG2 GLN 30 3.54 +/- 0.36 98.672% * 98.6639% (0.87 4.57 162.60) = 99.993% kept HD1 TRP 27 - HG2 GLN 30 8.09 +/- 1.18 1.318% * 0.4970% (1.00 0.02 0.02) = 0.007% QD PHE 59 - HG2 GLN 30 17.59 +/- 0.85 0.008% * 0.4970% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 24.13 +/- 1.90 0.001% * 0.3421% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.19 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.71, residual support = 162.6: O HE21 GLN 30 - HG3 GLN 30 3.84 +/- 0.45 95.490% * 97.7699% (0.87 3.71 162.60) = 99.990% kept HD1 TRP 27 - HG3 GLN 30 8.81 +/- 1.09 1.082% * 0.6059% (1.00 0.02 0.02) = 0.007% QD PHE 59 - HB2 LYS+ 111 8.11 +/- 0.34 1.306% * 0.1218% (0.20 0.02 0.02) = 0.002% QD PHE 59 - HB2 PRO 93 8.09 +/- 0.47 1.417% * 0.0472% (0.08 0.02 0.02) = 0.001% HH2 TRP 49 - HB2 PRO 93 9.57 +/- 1.09 0.623% * 0.0325% (0.05 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 17.92 +/- 0.73 0.011% * 0.6059% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 15.71 +/- 1.61 0.032% * 0.0838% (0.14 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 16.47 +/- 0.89 0.020% * 0.0472% (0.08 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 25.07 +/- 1.84 0.002% * 0.4171% (0.69 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 16.86 +/- 1.08 0.016% * 0.0410% (0.07 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 25.11 +/- 0.45 0.001% * 0.1218% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 25.24 +/- 0.77 0.001% * 0.1059% (0.17 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.32 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.16, residual support = 162.6: HN GLN 30 - HG3 GLN 30 3.25 +/- 0.47 95.318% * 97.6886% (0.65 6.16 162.60) = 99.994% kept HN GLU- 29 - HG3 GLN 30 5.48 +/- 0.54 4.374% * 0.0970% (0.20 0.02 25.02) = 0.005% HN GLU- 14 - HG3 GLN 30 11.20 +/- 2.32 0.247% * 0.4859% (0.99 0.02 0.02) = 0.001% HN LYS+ 99 - HG3 GLN 30 16.98 +/- 0.55 0.007% * 0.4252% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 18.95 +/- 1.92 0.005% * 0.4525% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 17.47 +/- 0.70 0.005% * 0.2775% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 15.49 +/- 0.99 0.011% * 0.0910% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 15.97 +/- 1.07 0.010% * 0.0353% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 15.43 +/- 0.40 0.011% * 0.0216% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 21.19 +/- 0.60 0.002% * 0.0855% (0.17 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 19.85 +/- 0.24 0.002% * 0.0331% (0.07 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 19.12 +/- 0.74 0.003% * 0.0247% (0.05 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 22.78 +/- 0.43 0.001% * 0.0558% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 22.95 +/- 1.82 0.001% * 0.0379% (0.08 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 27.80 +/- 0.41 0.000% * 0.0637% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 30.44 +/- 1.30 0.000% * 0.0977% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 20.27 +/- 0.77 0.002% * 0.0076% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 29.31 +/- 0.50 0.000% * 0.0195% (0.04 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.10 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.17, support = 5.01, residual support = 44.2: HG LEU 31 - HB3 GLN 30 4.23 +/- 0.56 51.308% * 74.0392% (0.15 1.00 5.84 51.90) = 83.553% kept QD2 LEU 73 - HB3 GLN 30 4.22 +/- 0.87 48.681% * 15.3592% (0.25 1.00 0.75 4.98) = 16.445% kept T QD1 ILE 56 - HB3 GLN 30 17.73 +/- 0.34 0.007% * 7.9953% (0.49 10.00 0.02 0.02) = 0.001% HG3 LYS+ 121 - HB3 GLN 30 22.20 +/- 1.15 0.002% * 1.6100% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HB3 GLN 30 20.62 +/- 0.92 0.003% * 0.9963% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.12 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.01, residual support = 4.98: QD1 LEU 73 - HB3 GLN 30 2.34 +/- 0.47 99.761% * 96.7326% (0.87 3.01 4.98) = 99.999% kept QD2 LEU 80 - HB3 GLN 30 7.73 +/- 0.49 0.131% * 0.7339% (0.99 0.02 0.02) = 0.001% QG1 VAL 83 - HB3 GLN 30 7.98 +/- 0.49 0.094% * 0.3044% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 13.07 +/- 0.65 0.006% * 0.6423% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 14.45 +/- 0.56 0.003% * 0.6423% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 13.88 +/- 0.77 0.004% * 0.2059% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 18.74 +/- 0.72 0.001% * 0.7388% (1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.746, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 19.63 +/- 1.02 28.691% * 54.6388% (0.97 0.02 0.02) = 59.118% kept HG3 LYS+ 121 - HB2 GLN 30 21.56 +/- 1.23 16.534% * 36.6255% (0.65 0.02 0.02) = 22.836% kept QD1 ILE 56 - HB2 GLN 30 17.58 +/- 0.35 54.776% * 8.7356% (0.15 0.02 0.02) = 18.045% kept Distance limit 3.38 A violated in 20 structures by 12.50 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.58, residual support = 4.98: QD1 LEU 73 - HB2 GLN 30 2.44 +/- 0.74 99.759% * 93.9571% (0.87 1.58 4.98) = 99.997% kept QD2 LEU 80 - HB2 GLN 30 9.06 +/- 0.53 0.115% * 1.3572% (0.99 0.02 0.02) = 0.002% QG1 VAL 83 - HB2 GLN 30 9.26 +/- 0.49 0.079% * 0.5630% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 GLN 30 12.55 +/- 0.73 0.021% * 1.1878% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 13.88 +/- 0.45 0.010% * 1.1878% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 13.18 +/- 0.84 0.015% * 0.3807% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 18.29 +/- 0.76 0.002% * 1.3663% (1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 4.63, residual support = 162.6: O T HA GLN 30 - HG3 GLN 30 2.51 +/- 0.38 95.016% * 98.6729% (0.65 10.00 4.63 162.60) = 100.000% kept QB SER 13 - HG3 GLN 30 11.10 +/- 2.73 0.113% * 0.1221% (0.80 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 PRO 93 4.59 +/- 0.54 4.479% * 0.0030% (0.02 1.00 0.02 0.10) = 0.000% T HD3 PRO 52 - HB2 PRO 93 8.17 +/- 1.51 0.134% * 0.0863% (0.06 10.00 0.02 0.21) = 0.000% HB THR 39 - HG3 GLN 30 10.24 +/- 0.47 0.028% * 0.1166% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 GLN 30 10.88 +/- 0.51 0.018% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 8.15 +/- 0.54 0.135% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 15.30 +/- 1.30 0.004% * 0.1512% (0.99 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 12.75 +/- 1.16 0.012% * 0.0223% (0.15 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 10.00 +/- 0.31 0.033% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 13.16 +/- 1.24 0.014% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 20.15 +/- 0.65 0.001% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 20.12 +/- 0.74 0.001% * 0.0769% (0.05 10.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 16.13 +/- 0.51 0.002% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 12.50 +/- 0.36 0.008% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 21.15 +/- 1.13 0.000% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 17.72 +/- 0.73 0.001% * 0.0118% (0.08 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 28.31 +/- 0.44 0.000% * 0.1983% (0.13 10.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 26.28 +/- 1.33 0.000% * 0.1108% (0.73 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 22.58 +/- 0.63 0.000% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 21.20 +/- 0.78 0.000% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 22.38 +/- 1.55 0.000% * 0.0095% (0.06 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 26.66 +/- 0.58 0.000% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 25.88 +/- 0.68 0.000% * 0.0234% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 28.89 +/- 0.86 0.000% * 0.0245% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 24.37 +/- 0.69 0.000% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 29.36 +/- 0.49 0.000% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 1.47, residual support = 11.2: HZ2 TRP 27 - QD1 LEU 31 2.73 +/- 0.23 99.979% * 99.7580% (0.87 1.47 11.19) = 100.000% kept HZ PHE 72 - QD1 LEU 31 11.48 +/- 0.67 0.021% * 0.2420% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.812, support = 0.668, residual support = 6.91: HZ2 TRP 87 - QD1 LEU 31 4.29 +/- 0.27 63.379% * 54.3627% (0.76 0.75 1.94) = 70.135% kept HD21 ASN 28 - QD1 LEU 31 4.88 +/- 0.57 35.313% * 41.5303% (0.92 0.47 18.58) = 29.853% kept QE PHE 60 - QD1 LEU 31 8.95 +/- 0.69 0.817% * 0.3754% (0.20 0.02 0.02) = 0.006% HN ALA 84 - QD1 LEU 31 9.90 +/- 0.47 0.421% * 0.5274% (0.28 0.02 0.02) = 0.005% HN LEU 63 - QD1 LEU 31 14.50 +/- 0.76 0.043% * 1.4497% (0.76 0.02 0.02) = 0.001% HN ILE 56 - QD1 LEU 31 17.64 +/- 0.82 0.013% * 1.2271% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 17.41 +/- 0.79 0.014% * 0.5274% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.21 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.785, support = 0.02, residual support = 0.02: HN ALA 88 - QD1 LEU 31 11.12 +/- 0.26 46.397% * 52.6698% (0.97 0.02 0.02) = 70.659% kept HN ASP- 105 - QD1 LEU 31 10.93 +/- 0.65 51.934% * 18.6164% (0.34 0.02 0.02) = 27.955% kept HN PHE 55 - QD1 LEU 31 19.37 +/- 0.83 1.669% * 28.7138% (0.53 0.02 0.02) = 1.386% kept Distance limit 4.10 A violated in 20 structures by 5.65 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.67, residual support = 232.5: HN LEU 31 - HG LEU 31 2.71 +/- 0.49 99.941% * 99.1385% (0.67 7.67 232.48) = 100.000% kept HN LYS+ 38 - HG LEU 31 11.25 +/- 0.70 0.057% * 0.2002% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 18.84 +/- 0.77 0.002% * 0.2775% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 22.88 +/- 0.87 0.000% * 0.3067% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 23.40 +/- 0.76 0.000% * 0.0772% (0.20 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 2 structures by 0.08 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.15, residual support = 232.5: O HN LEU 31 - HB3 LEU 31 3.52 +/- 0.03 99.644% * 98.2490% (0.34 7.15 232.48) = 99.997% kept HN LYS+ 38 - HB3 LEU 31 9.04 +/- 0.24 0.352% * 0.8040% (1.00 0.02 0.02) = 0.003% HN ASP- 62 - HB3 LEU 31 20.13 +/- 0.86 0.003% * 0.3313% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 25.04 +/- 0.96 0.001% * 0.6158% (0.76 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.14 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.768, support = 5.68, residual support = 41.7: HN GLN 32 - HB3 LEU 31 3.82 +/- 0.11 81.021% * 80.2099% (0.76 5.92 43.74) = 94.694% kept HN ALA 34 - HB3 LEU 31 4.91 +/- 0.24 18.939% * 19.2270% (0.84 1.30 5.18) = 5.306% kept HN LEU 80 - HB3 LEU 31 15.08 +/- 0.41 0.022% * 0.2574% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 15.72 +/- 0.53 0.017% * 0.1331% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 24.20 +/- 1.45 0.001% * 0.1726% (0.49 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.14 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.53, residual support = 18.6: T HA ASN 28 - HB2 LEU 31 2.54 +/- 0.38 99.629% * 98.0556% (0.73 10.00 2.53 18.58) = 99.998% kept T HA ALA 34 - HB2 LEU 31 7.82 +/- 0.21 0.169% * 1.2110% (0.90 10.00 0.02 5.18) = 0.002% HA THR 26 - HB2 LEU 31 7.81 +/- 0.25 0.142% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 31 11.31 +/- 2.33 0.059% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 24.79 +/- 1.91 0.000% * 0.2084% (0.15 10.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 LEU 31 22.14 +/- 0.84 0.000% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 25.38 +/- 0.91 0.000% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 22.54 +/- 1.29 0.000% * 0.0208% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 24.50 +/- 1.15 0.000% * 0.0301% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.76 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 = 232.5: O HN LEU 31 - HB2 LEU 31 2.41 +/- 0.12 99.980% * 98.2490% (0.34 7.15 232.48) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 10.14 +/- 0.22 0.019% * 0.8040% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 20.64 +/- 0.69 0.000% * 0.3313% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 25.04 +/- 0.81 0.000% * 0.6158% (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 = 0.76, support = 5.89, residual support = 43.5: HN GLN 32 - HB2 LEU 31 2.90 +/- 0.12 97.718% * 80.2072% (0.76 5.92 43.74) = 99.447% kept HN ALA 34 - HB2 LEU 31 5.48 +/- 0.17 2.268% * 19.2298% (0.84 1.30 5.18) = 0.553% HN LEU 80 - HB2 LEU 31 14.02 +/- 0.47 0.008% * 0.2574% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 15.15 +/- 0.53 0.005% * 0.1330% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 24.20 +/- 1.29 0.000% * 0.1725% (0.49 0.02 0.02) = 0.000% Distance limit 3.22 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 = 232.5: O HN LEU 31 - HA LEU 31 2.76 +/- 0.03 99.863% * 98.2490% (0.34 7.15 232.48) = 99.999% kept HN LYS+ 38 - HA LEU 31 8.32 +/- 0.24 0.135% * 0.8040% (1.00 0.02 0.02) = 0.001% HN ASP- 62 - HA LEU 31 18.56 +/- 0.67 0.001% * 0.3313% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 24.34 +/- 0.80 0.000% * 0.6158% (0.76 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2470 (8.07, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.796, support = 4.04, residual support = 26.4: O HN GLN 32 - HA LEU 31 3.57 +/- 0.02 28.121% * 75.4375% (0.76 5.92 43.74) = 55.120% kept HN ALA 34 - HA LEU 31 3.05 +/- 0.17 71.872% * 24.0329% (0.84 1.73 5.18) = 44.880% kept HN LEU 80 - HA LEU 31 15.38 +/- 0.42 0.005% * 0.2421% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 17.09 +/- 0.61 0.003% * 0.1251% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 23.74 +/- 1.33 0.000% * 0.1623% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2471 (0.60, 3.61, 58.19 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 3.31: QD1 LEU 73 - HA LEU 31 3.83 +/- 0.27 98.744% * 87.6997% (0.49 1.22 3.32) = 99.966% kept QG1 VAL 83 - HA LEU 31 9.05 +/- 0.60 0.614% * 2.3567% (0.80 0.02 0.02) = 0.017% QD2 LEU 80 - HA LEU 31 10.02 +/- 0.57 0.346% * 2.5530% (0.87 0.02 0.02) = 0.010% QD1 LEU 104 - HA LEU 31 11.67 +/- 0.57 0.151% * 2.9171% (0.99 0.02 0.02) = 0.005% QD1 LEU 63 - HA LEU 31 12.67 +/- 0.84 0.095% * 1.4326% (0.49 0.02 0.02) = 0.002% QG2 ILE 89 - HA LEU 31 14.08 +/- 0.30 0.042% * 0.5825% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 31 18.67 +/- 0.88 0.009% * 2.4584% (0.84 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 1 structures by 0.20 A, kept. Peak 2472 (7.73, 0.08, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 3.11, residual support = 11.0: HD1 TRP 87 - QG2 VAL 83 2.59 +/- 0.47 98.762% * 95.5522% (0.53 3.11 11.01) = 99.989% kept HN TRP 27 - QG2 VAL 83 6.92 +/- 0.31 0.462% * 1.1668% (1.00 0.02 5.28) = 0.006% HE3 TRP 87 - QG2 VAL 83 6.30 +/- 0.37 0.636% * 0.5231% (0.45 0.02 11.01) = 0.004% HN ALA 91 - QG2 VAL 83 8.36 +/- 0.87 0.127% * 0.9746% (0.84 0.02 0.02) = 0.001% HN ALA 61 - QG2 VAL 83 14.56 +/- 0.70 0.005% * 0.8917% (0.76 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 15.42 +/- 0.73 0.004% * 0.6606% (0.57 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 14.75 +/- 0.67 0.005% * 0.2309% (0.20 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.02 A, kept. Peak 2473 (6.72, 0.08, 62.25 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ PHE 72 - QG2 VAL 83 14.27 +/- 0.89 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.05 A violated in 20 structures by 11.22 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.492, support = 0.0199, residual support = 0.0199: QD PHE 59 - QG2 VAL 42 7.23 +/- 0.35 68.209% * 17.5479% (0.39 0.02 0.02) = 57.422% kept HE21 GLN 30 - QG2 VAL 42 8.76 +/- 1.13 25.784% * 30.1124% (0.67 0.02 0.02) = 37.248% kept HD1 TRP 27 - QG2 VAL 42 11.02 +/- 1.04 5.676% * 17.5479% (0.39 0.02 0.02) = 4.778% kept HH2 TRP 49 - QG2 VAL 42 17.76 +/- 1.52 0.331% * 34.7918% (0.77 0.02 0.02) = 0.552% Distance limit 3.23 A violated in 20 structures by 3.49 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 0.322, residual support = 1.27: QD2 LEU 40 - QG2 VAL 42 3.86 +/- 1.11 57.124% * 65.1585% (0.79 1.00 0.34 1.33) = 95.796% kept QD1 LEU 67 - QG2 VAL 42 4.84 +/- 1.25 28.141% * 3.9118% (0.80 1.00 0.02 0.02) = 2.833% kept T HB VAL 75 - QG2 VAL 42 9.58 +/- 1.43 1.212% * 19.0829% (0.39 10.00 0.02 0.02) = 0.595% QD2 LEU 71 - QG2 VAL 42 5.88 +/- 0.41 8.959% * 1.9083% (0.39 1.00 0.02 4.22) = 0.440% HG3 LYS+ 74 - QG2 VAL 42 9.97 +/- 1.49 1.598% * 3.7086% (0.76 1.00 0.02 0.02) = 0.153% QG2 ILE 103 - QG2 VAL 42 7.06 +/- 0.72 1.270% * 3.8858% (0.79 1.00 0.02 0.02) = 0.127% QD1 ILE 103 - QG2 VAL 42 7.41 +/- 0.52 1.154% * 1.4714% (0.30 1.00 0.02 0.02) = 0.044% QG2 ILE 119 - QG2 VAL 42 8.52 +/- 0.68 0.542% * 0.8728% (0.18 1.00 0.02 0.02) = 0.012% Distance limit 2.96 A violated in 5 structures by 0.61 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 = 0.731, support = 3.07, residual support = 10.2: T HZ2 TRP 27 - QD2 LEU 31 4.22 +/- 0.66 9.022% * 96.2605% (0.99 10.00 3.82 11.19) = 71.852% kept T HZ2 TRP 27 - QG2 VAL 43 2.68 +/- 0.46 90.978% * 3.7395% (0.07 10.00 1.15 7.58) = 28.148% kept Distance limit 3.21 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 = 51.9: HE22 GLN 30 - QD2 LEU 31 4.01 +/- 0.10 91.236% * 99.1227% (0.90 3.20 51.90) = 99.995% kept HE22 GLN 30 - QG2 VAL 43 6.57 +/- 1.17 8.518% * 0.0419% (0.06 0.02 0.02) = 0.004% HD22 ASN 69 - QD2 LEU 31 12.58 +/- 1.66 0.132% * 0.4465% (0.65 0.02 0.02) = 0.001% HN TRP 49 - QD2 LEU 31 17.96 +/- 0.38 0.011% * 0.3360% (0.49 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 13.66 +/- 0.34 0.059% * 0.0227% (0.03 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 14.56 +/- 0.99 0.043% * 0.0302% (0.04 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.32 A, kept. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 3.0, residual support = 60.1: O T HA VAL 43 - QG2 VAL 43 2.19 +/- 0.13 98.005% * 99.3737% (0.50 10.00 3.00 60.15) = 99.994% kept T HA VAL 43 - QD2 LEU 31 4.62 +/- 0.55 1.941% * 0.2851% (0.14 10.00 0.02 0.02) = 0.006% HA HIS 22 - QG2 VAL 43 8.56 +/- 0.74 0.032% * 0.1356% (0.68 1.00 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 10.00 +/- 0.55 0.012% * 0.0389% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 10.87 +/- 1.10 0.008% * 0.0371% (0.19 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 13.73 +/- 0.56 0.002% * 0.1295% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2479 (6.34, 0.06, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.243, support = 2.44, residual support = 10.2: T HZ3 TRP 27 - QD2 LEU 31 3.66 +/- 1.83 50.385% * 71.7288% (0.14 10.00 2.51 11.19) = 72.040% kept HZ3 TRP 27 - QG2 VAL 43 2.71 +/- 0.58 49.615% * 28.2712% (0.50 1.00 2.26 7.58) = 27.960% kept Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2480 (8.05, 2.39, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 4.31, residual support = 42.3: HN GLN 32 - QG GLN 32 3.08 +/- 0.74 94.536% * 83.2353% (0.92 4.32 42.77) = 98.888% kept HN ALA 34 - QG GLN 32 5.68 +/- 0.30 5.452% * 16.2243% (0.22 3.49 0.52) = 1.112% kept HN SER 85 - QG GLN 32 17.32 +/- 1.31 0.004% * 0.4029% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 15.96 +/- 1.46 0.006% * 0.0644% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 19.53 +/- 0.85 0.002% * 0.0731% (0.18 0.02 0.02) = 0.000% Distance limit 3.78 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 = 4.28, residual support = 42.8: O HN GLN 32 - QB GLN 32 2.23 +/- 0.14 99.184% * 99.2380% (0.92 4.28 42.77) = 99.999% kept HN ALA 34 - QB GLN 32 5.03 +/- 0.12 0.814% * 0.1118% (0.22 0.02 0.52) = 0.001% HN SER 85 - QB GLN 32 17.39 +/- 0.58 0.000% * 0.4847% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 15.55 +/- 0.44 0.001% * 0.0775% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 19.16 +/- 0.55 0.000% * 0.0880% (0.18 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.214, support = 6.14, residual support = 69.4: O HN GLU- 29 - HA GLU- 29 2.74 +/- 0.07 81.775% * 27.0995% (0.14 6.20 92.87) = 65.347% kept O HN GLN 30 - HA GLU- 29 3.56 +/- 0.03 17.222% * 68.2195% (0.36 6.02 25.02) = 34.645% kept HN GLN 30 - HA GLN 32 6.52 +/- 0.16 0.465% * 0.3483% (0.55 0.02 1.78) = 0.005% HN GLN 30 - HA LYS+ 33 7.68 +/- 0.16 0.172% * 0.3584% (0.57 0.02 0.02) = 0.002% HN GLU- 29 - HA GLN 32 7.10 +/- 0.19 0.276% * 0.1342% (0.21 0.02 0.27) = 0.001% HN GLU- 29 - HA LYS+ 33 9.25 +/- 0.21 0.057% * 0.1381% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.89 +/- 2.39 0.009% * 0.4132% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 13.07 +/- 0.66 0.008% * 0.3158% (0.50 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 14.54 +/- 0.41 0.004% * 0.3250% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 16.01 +/- 2.34 0.004% * 0.2613% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.42 +/- 2.42 0.002% * 0.4015% (0.63 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.40 +/- 0.45 0.001% * 0.3158% (0.50 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.67 +/- 0.48 0.002% * 0.2055% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 19.43 +/- 2.28 0.001% * 0.3584% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 17.28 +/- 0.57 0.001% * 0.2055% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 20.17 +/- 2.83 0.001% * 0.3483% (0.55 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 21.12 +/- 0.47 0.000% * 0.3250% (0.51 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.51 +/- 2.43 0.000% * 0.2266% (0.36 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2485 (8.04, 4.00, 59.42 ppm): 12 chemical-shift based assignments, quality = 0.384, support = 4.02, residual support = 40.6: O HN GLN 32 - HA GLN 32 2.72 +/- 0.02 84.338% * 42.2191% (0.39 4.11 42.77) = 94.374% kept HN GLN 32 - HA GLU- 29 3.69 +/- 0.13 14.044% * 9.7772% (0.25 1.46 0.27) = 3.639% kept HN GLN 32 - HA LYS+ 33 5.28 +/- 0.05 1.613% * 46.4840% (0.40 4.40 12.43) = 1.987% kept HN SER 85 - HA GLU- 29 17.78 +/- 0.51 0.001% * 0.2178% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA GLN 32 19.12 +/- 0.46 0.001% * 0.3347% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 22.65 +/- 0.49 0.000% * 0.3444% (0.65 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 20.69 +/- 0.50 0.000% * 0.1765% (0.33 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 20.54 +/- 0.31 0.000% * 0.1149% (0.22 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 22.21 +/- 0.35 0.000% * 0.1816% (0.34 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 17.69 +/- 0.45 0.001% * 0.0364% (0.07 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 20.78 +/- 0.44 0.000% * 0.0559% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 22.73 +/- 0.42 0.000% * 0.0576% (0.11 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.66, support = 5.65, residual support = 147.2: O HN LYS+ 33 - HA LYS+ 33 2.85 +/- 0.02 77.272% * 82.0129% (0.69 5.71 154.61) = 94.761% kept O HN LYS+ 33 - HA GLN 32 3.54 +/- 0.00 20.745% * 16.8820% (0.18 4.57 12.43) = 5.237% kept HN LYS+ 33 - HA GLU- 29 5.28 +/- 0.22 1.961% * 0.0802% (0.19 0.02 0.02) = 0.002% HN CYS 21 - HA GLU- 29 12.15 +/- 0.25 0.013% * 0.1047% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA LYS+ 33 15.18 +/- 0.30 0.003% * 0.3752% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 14.86 +/- 0.27 0.004% * 0.0965% (0.23 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 25.34 +/- 0.84 0.000% * 0.1876% (0.45 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 23.21 +/- 0.33 0.000% * 0.1043% (0.25 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 19.57 +/- 0.38 0.001% * 0.0291% (0.07 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 20.02 +/- 0.39 0.001% * 0.0268% (0.06 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 25.70 +/- 1.00 0.000% * 0.0482% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 27.58 +/- 0.79 0.000% * 0.0524% (0.13 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.546, support = 0.02, residual support = 0.02: HE3 TRP 27 - QB LYS+ 33 9.57 +/- 1.35 80.977% * 5.4417% (0.14 0.02 0.02) = 42.334% kept QD PHE 60 - QB LYS+ 33 13.57 +/- 0.39 11.622% * 37.1179% (0.92 0.02 0.02) = 41.445% kept HN LYS+ 66 - QB LYS+ 33 15.54 +/- 0.68 5.744% * 18.0271% (0.45 0.02 0.02) = 9.948% kept HN LYS+ 81 - QB LYS+ 33 18.65 +/- 0.53 1.657% * 39.4132% (0.98 0.02 0.02) = 6.273% kept Distance limit 3.55 A violated in 20 structures by 5.63 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.74, residual support = 154.6: O HN LYS+ 33 - QB LYS+ 33 2.23 +/- 0.29 99.993% * 99.7333% (0.97 5.74 154.61) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.61 +/- 0.30 0.006% * 0.2037% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 21.42 +/- 0.66 0.000% * 0.0630% (0.18 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.915, support = 6.04, residual support = 43.9: HN ALA 34 - QB LYS+ 33 2.81 +/- 0.21 93.970% * 68.2806% (0.92 6.10 44.84) = 97.144% kept HN GLN 32 - QB LYS+ 33 4.62 +/- 0.30 6.027% * 31.3022% (0.65 3.99 12.43) = 2.856% kept HN LEU 80 - QB LYS+ 33 16.71 +/- 0.36 0.002% * 0.2026% (0.84 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 19.47 +/- 0.46 0.001% * 0.0674% (0.28 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 24.20 +/- 1.18 0.000% * 0.1471% (0.61 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.338, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 10.11 +/- 1.26 89.282% * 8.4971% (0.20 0.02 0.02) = 71.203% kept HN ILE 103 - QB LYS+ 33 16.39 +/- 0.55 5.929% * 24.3087% (0.57 0.02 0.02) = 13.527% kept HN SER 82 - QB LYS+ 33 18.13 +/- 0.63 3.543% * 34.3809% (0.80 0.02 0.02) = 11.431% kept HN GLN 90 - QB LYS+ 33 21.32 +/- 0.86 1.247% * 32.8133% (0.76 0.02 0.02) = 3.839% kept Distance limit 3.74 A violated in 20 structures by 6.16 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.519, support = 5.57, residual support = 152.1: O HA LYS+ 33 - HG2 LYS+ 33 3.77 +/- 0.37 79.880% * 80.6854% (0.53 5.61 154.61) = 98.140% kept HB2 SER 82 - QG LYS+ 81 5.77 +/- 0.55 8.066% * 14.5267% (0.13 3.99 19.68) = 1.784% kept HB2 SER 37 - HG2 LYS+ 33 6.42 +/- 1.55 8.900% * 0.4569% (0.84 0.02 0.02) = 0.062% HA VAL 70 - HG2 LYS+ 33 9.15 +/- 2.01 0.946% * 0.4569% (0.84 0.02 0.02) = 0.007% HA GLU- 29 - HG2 LYS+ 33 7.80 +/- 1.20 1.885% * 0.2053% (0.38 0.02 0.02) = 0.006% HA1 GLY 16 - HG2 LYS+ 33 12.38 +/- 1.70 0.097% * 0.2663% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 33 11.57 +/- 0.98 0.121% * 0.1866% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 14.92 +/- 0.72 0.023% * 0.2771% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 15.07 +/- 1.15 0.023% * 0.2771% (0.51 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 17.05 +/- 1.60 0.012% * 0.1132% (0.21 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 16.56 +/- 0.97 0.013% * 0.0983% (0.18 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 21.26 +/- 1.20 0.003% * 0.2771% (0.51 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 18.16 +/- 0.63 0.007% * 0.0893% (0.16 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 20.09 +/- 1.06 0.004% * 0.1521% (0.28 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 21.02 +/- 1.61 0.003% * 0.1615% (0.30 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 25.30 +/- 1.75 0.001% * 0.4569% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 21.52 +/- 1.38 0.003% * 0.1746% (0.32 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 19.86 +/- 1.25 0.004% * 0.0922% (0.17 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 22.94 +/- 0.42 0.002% * 0.2188% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 21.76 +/- 0.74 0.002% * 0.1378% (0.25 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 21.86 +/- 1.59 0.002% * 0.1245% (0.23 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 25.44 +/- 0.79 0.001% * 0.2188% (0.40 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 25.98 +/- 1.01 0.001% * 0.2188% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 24.33 +/- 0.60 0.001% * 0.1275% (0.23 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.15 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.93, residual support = 116.4: T QD1 ILE 56 - QG2 ILE 56 3.25 +/- 0.06 99.729% * 99.6085% (0.98 10.00 3.93 116.36) = 100.000% kept QD2 LEU 73 - QG2 ILE 56 9.70 +/- 1.04 0.184% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG2 ILE 56 13.18 +/- 0.42 0.023% * 0.1568% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 ILE 56 13.35 +/- 0.72 0.022% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG2 ILE 56 15.02 +/- 0.69 0.011% * 0.0657% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG2 ILE 56 12.57 +/- 0.55 0.031% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.58 A, kept. Peak 2493 (4.17, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: T HA CYS 53 - QG2 ILE 56 2.62 +/- 0.87 99.770% * 49.9558% (0.99 10.00 0.02 0.02) = 99.958% kept T HA ILE 19 - QG2 ILE 56 12.18 +/- 0.57 0.044% * 42.0992% (0.84 10.00 0.02 0.02) = 0.038% HA GLU- 114 - QG2 ILE 56 9.83 +/- 0.35 0.174% * 1.2568% (0.25 1.00 0.02 0.02) = 0.004% HA THR 26 - QG2 ILE 56 17.63 +/- 0.36 0.005% * 2.8535% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QG2 ILE 56 19.13 +/- 0.36 0.003% * 3.0570% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 19.08 +/- 1.43 0.004% * 0.7777% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 3 structures by 0.22 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 = 0.75, support = 1.83, residual support = 9.88: HA ALA 110 - QG2 ILE 56 3.69 +/- 0.20 82.742% * 12.4688% (0.65 0.75 6.87) = 62.480% kept HA PHE 55 - QG2 ILE 56 5.60 +/- 0.20 7.160% * 86.3688% (0.92 3.64 14.90) = 37.453% kept HA THR 46 - QG2 ILE 56 5.32 +/- 0.27 9.720% * 0.1017% (0.20 0.02 0.02) = 0.060% HA VAL 42 - QG2 ILE 56 10.45 +/- 0.51 0.171% * 0.4116% (0.80 0.02 0.02) = 0.004% HA GLN 90 - QG2 ILE 56 11.48 +/- 0.64 0.098% * 0.3928% (0.76 0.02 0.02) = 0.002% HA GLN 17 - QG2 ILE 56 11.40 +/- 0.76 0.107% * 0.1282% (0.25 0.02 0.02) = 0.001% HA SER 37 - QG2 ILE 56 22.11 +/- 0.62 0.002% * 0.1282% (0.25 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 3 structures by 0.41 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 +/- 0.60 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 2.87 A violated in 20 structures by 7.36 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.79, residual support = 25.2: HN ALA 57 - QG2 ILE 56 3.40 +/- 0.37 99.714% * 99.0188% (0.92 4.79 25.22) = 99.999% kept HE21 GLN 116 - QG2 ILE 56 10.28 +/- 1.20 0.188% * 0.3887% (0.87 0.02 0.02) = 0.001% HN ALA 120 - QG2 ILE 56 11.72 +/- 0.47 0.073% * 0.2181% (0.49 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 14.06 +/- 0.98 0.024% * 0.3743% (0.84 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.17 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.646, support = 6.37, residual support = 116.3: HN ILE 56 - QG2 ILE 56 2.71 +/- 0.25 53.270% * 98.4691% (0.65 6.37 116.36) = 99.915% kept QE PHE 60 - QG2 ILE 56 2.99 +/- 0.76 46.139% * 0.0945% (0.20 0.02 2.17) = 0.083% HN LYS+ 111 - QG2 ILE 56 5.80 +/- 0.30 0.494% * 0.1328% (0.28 0.02 2.30) = 0.001% HN LEU 63 - QG2 ILE 56 7.68 +/- 0.52 0.092% * 0.3650% (0.76 0.02 0.02) = 0.001% HZ2 TRP 87 - QG2 ILE 56 13.83 +/- 0.52 0.003% * 0.3650% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 16.58 +/- 0.48 0.001% * 0.4409% (0.92 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 13.67 +/- 0.56 0.003% * 0.1328% (0.28 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.05 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.804, support = 2.84, residual support = 10.2: T HB THR 39 - QB ALA 34 2.70 +/- 0.32 94.417% * 99.4428% (0.80 10.00 2.84 10.24) = 99.995% kept HB3 SER 37 - QB ALA 34 4.74 +/- 0.29 4.156% * 0.0847% (0.69 1.00 0.02 0.02) = 0.004% HA GLN 30 - QB ALA 34 5.71 +/- 0.25 1.391% * 0.0540% (0.44 1.00 0.02 0.02) = 0.001% QB SER 13 - QB ALA 34 11.94 +/- 2.21 0.025% * 0.1024% (0.83 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 34 14.76 +/- 0.94 0.005% * 0.1099% (0.89 1.00 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 16.66 +/- 0.47 0.002% * 0.0847% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 15.62 +/- 0.57 0.003% * 0.0416% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 23.19 +/- 1.09 0.000% * 0.0628% (0.51 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 19.27 +/- 0.80 0.001% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.75, residual support = 5.18: HA LEU 31 - QB ALA 34 2.57 +/- 0.25 100.000% *100.0000% (0.65 0.75 5.18) = 100.000% kept Distance limit 3.19 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 = 9.37: T QG1 VAL 41 - QB ALA 34 2.02 +/- 0.16 98.275% * 98.5777% (0.75 10.00 2.96 9.37) = 99.998% kept HG LEU 31 - QB ALA 34 5.11 +/- 0.67 1.058% * 0.1089% (0.83 1.00 0.02 5.18) = 0.001% QD2 LEU 73 - QB ALA 34 5.13 +/- 0.40 0.448% * 0.0945% (0.72 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QB ALA 34 5.73 +/- 0.20 0.205% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QB ALA 34 9.49 +/- 0.46 0.011% * 0.4852% (0.37 10.00 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 14.97 +/- 0.29 0.001% * 0.6209% (0.47 10.00 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 13.02 +/- 0.28 0.002% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.27, residual support = 18.3: HN ASN 35 - QB ALA 34 2.90 +/- 0.06 99.919% * 98.5832% (0.62 3.27 18.26) = 100.000% kept HN PHE 97 - QB ALA 34 9.65 +/- 0.24 0.075% * 0.2707% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 16.36 +/- 2.01 0.004% * 0.8753% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 18.68 +/- 0.54 0.001% * 0.2707% (0.28 0.02 0.02) = 0.000% Distance limit 3.27 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 = 3.74, residual support = 25.5: O HN ALA 34 - QB ALA 34 2.03 +/- 0.08 99.996% * 98.3828% (0.58 3.74 25.53) = 100.000% kept HN THR 26 - QB ALA 34 11.34 +/- 0.16 0.003% * 0.2261% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 15.21 +/- 0.42 0.001% * 0.6216% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 20.60 +/- 0.98 0.000% * 0.7694% (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 = 3.54, residual support = 25.5: O HN ALA 34 - HA ALA 34 2.77 +/- 0.01 99.647% * 98.3014% (0.87 3.54 25.53) = 99.999% kept HN GLN 32 - HA ALA 34 7.10 +/- 0.09 0.351% * 0.1599% (0.25 0.02 0.52) = 0.001% HN LEU 80 - HA ALA 34 20.26 +/- 0.48 0.001% * 0.5739% (0.89 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 26.56 +/- 1.17 0.000% * 0.5441% (0.85 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 21.39 +/- 1.89 0.001% * 0.1274% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 27.41 +/- 0.87 0.000% * 0.1249% (0.19 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 25.43 +/- 1.86 0.000% * 0.0367% (0.06 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 32.15 +/- 1.37 0.000% * 0.1317% (0.21 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.878, support = 2.95, residual support = 10.2: HB THR 39 - HA ALA 34 2.11 +/- 0.25 89.627% * 95.9058% (0.88 2.96 10.24) = 99.921% kept HB3 SER 37 - HA ALA 34 3.20 +/- 0.37 10.310% * 0.6603% (0.89 0.02 0.02) = 0.079% HA GLN 30 - HA ALA 34 7.47 +/- 0.30 0.058% * 0.1159% (0.16 0.02 0.02) = 0.000% QB SER 13 - HA ALA 34 13.38 +/- 2.80 0.003% * 0.6386% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 13.94 +/- 0.45 0.001% * 0.1161% (0.16 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 19.89 +/- 1.11 0.000% * 0.4805% (0.65 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 20.12 +/- 0.66 0.000% * 0.5057% (0.69 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 17.16 +/- 1.81 0.000% * 0.1489% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 22.40 +/- 0.59 0.000% * 0.6603% (0.89 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 19.29 +/- 1.93 0.000% * 0.1516% (0.21 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 22.04 +/- 2.19 0.000% * 0.1466% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 28.97 +/- 0.87 0.000% * 0.1516% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 29.75 +/- 1.26 0.000% * 0.1473% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 24.80 +/- 1.70 0.000% * 0.0266% (0.04 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 33.59 +/- 1.34 0.000% * 0.1103% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 30.33 +/- 0.84 0.000% * 0.0338% (0.05 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2505 (4.39, 2.95, 38.12 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 4.03, residual support = 54.2: O T HA ASN 35 - HB2 ASN 35 2.77 +/- 0.04 99.822% * 97.5620% (0.90 10.00 4.03 54.23) = 99.999% kept T HA LEU 40 - HB2 ASN 35 9.24 +/- 0.61 0.079% * 0.7037% (0.65 10.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 ASN 35 9.55 +/- 0.81 0.069% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 11.93 +/- 0.51 0.016% * 0.3035% (0.28 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 16.68 +/- 1.40 0.002% * 0.4877% (0.45 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 15.64 +/- 0.41 0.003% * 0.2189% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 17.60 +/- 1.12 0.002% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 19.26 +/- 2.92 0.001% * 0.0488% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 16.38 +/- 0.48 0.002% * 0.0259% (0.24 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 23.29 +/- 1.80 0.000% * 0.1066% (0.98 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 19.35 +/- 2.96 0.002% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 26.50 +/- 0.99 0.000% * 0.1004% (0.92 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 26.33 +/- 0.89 0.000% * 0.0530% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 25.66 +/- 0.47 0.000% * 0.0312% (0.29 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 28.21 +/- 1.39 0.000% * 0.0332% (0.30 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 26.02 +/- 0.53 0.000% * 0.0165% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 31.19 +/- 1.15 0.000% * 0.0447% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 32.47 +/- 0.51 0.000% * 0.0139% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 5.58, residual support = 54.2: O HN ASN 35 - HB2 ASN 35 2.61 +/- 0.60 99.882% * 98.6055% (0.57 5.58 54.23) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 11.03 +/- 0.76 0.029% * 0.3535% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 9.84 +/- 0.43 0.078% * 0.1100% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 19.20 +/- 2.98 0.002% * 0.3039% (0.49 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 18.80 +/- 2.30 0.002% * 0.2130% (0.34 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 16.89 +/- 0.50 0.003% * 0.1100% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 18.87 +/- 2.24 0.002% * 0.0663% (0.11 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 22.35 +/- 2.98 0.001% * 0.1094% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 22.92 +/- 2.65 0.001% * 0.0945% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 22.33 +/- 3.33 0.001% * 0.0340% (0.05 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.10 A, kept. Peak 2508 (7.37, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.6, residual support = 54.2: O HD21 ASN 35 - HB2 ASN 35 2.58 +/- 0.44 99.853% * 98.4671% (1.00 3.60 54.23) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 9.08 +/- 0.82 0.131% * 0.1703% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 12.78 +/- 0.76 0.013% * 0.1302% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 19.07 +/- 0.94 0.001% * 0.4184% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 18.97 +/- 0.89 0.001% * 0.1522% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 20.97 +/- 2.10 0.001% * 0.0425% (0.08 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 26.12 +/- 1.74 0.000% * 0.1365% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 24.72 +/- 0.77 0.000% * 0.1033% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 22.11 +/- 0.66 0.000% * 0.0474% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 30.62 +/- 1.44 0.000% * 0.3321% (0.61 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.953, support = 2.41, residual support = 8.44: T HA GLN 32 - HB2 ASN 35 3.26 +/- 0.62 67.748% * 88.6177% (0.99 10.00 2.30 7.40) = 95.663% kept T HA GLU- 29 - HB2 ASN 28 3.85 +/- 0.20 28.605% * 9.4871% (0.11 10.00 4.78 31.47) = 4.324% kept T HA LYS+ 33 - HB2 ASN 35 5.67 +/- 0.28 2.386% * 0.1991% (0.22 10.00 0.02 0.65) = 0.008% T HA GLN 32 - HB2 ASN 28 6.93 +/- 0.45 0.916% * 0.2757% (0.31 10.00 0.02 0.02) = 0.004% T HA GLU- 29 - HB2 ASN 35 8.68 +/- 0.66 0.178% * 0.3050% (0.34 10.00 0.02 0.02) = 0.001% T HA LYS+ 33 - HB2 ASN 28 10.24 +/- 0.36 0.078% * 0.0619% (0.07 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 10.97 +/- 0.64 0.053% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.20 +/- 0.82 0.001% * 0.4008% (0.45 10.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 13.69 +/- 0.49 0.014% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 17.05 +/- 0.84 0.003% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.10 +/- 0.53 0.001% * 0.1247% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 18.04 +/- 0.41 0.003% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 19.01 +/- 1.16 0.002% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 19.68 +/- 1.37 0.002% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 22.54 +/- 0.88 0.001% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 19.22 +/- 0.90 0.002% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 16.41 +/- 0.42 0.005% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 22.58 +/- 0.88 0.001% * 0.0232% (0.26 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 28.54 +/- 1.21 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 21.54 +/- 0.96 0.001% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 30.44 +/- 1.87 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 26.75 +/- 1.62 0.000% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 25.64 +/- 1.50 0.000% * 0.0121% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 29.72 +/- 1.04 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 2510 (2.15, 2.86, 38.12 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.87, residual support = 46.0: QB GLU- 36 - HB3 ASN 35 4.04 +/- 0.09 98.332% * 98.6143% (0.99 4.87 45.99) = 99.997% kept HB3 GLU- 29 - HB3 ASN 35 10.71 +/- 0.56 0.309% * 0.3769% (0.92 0.02 0.02) = 0.001% HB2 LYS+ 38 - HB3 ASN 35 8.46 +/- 0.26 1.180% * 0.0715% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.75 +/- 0.55 0.173% * 0.2312% (0.57 0.02 0.02) = 0.000% HB3 GLU- 79 - HB3 ASN 35 21.79 +/- 1.31 0.004% * 0.3941% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 27.03 +/- 0.81 0.001% * 0.3120% (0.76 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.22 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.78, support = 5.17, residual support = 42.0: QB GLU- 36 - HB2 ASN 35 4.71 +/- 0.26 33.936% * 68.7771% (0.99 1.00 5.29 45.99) = 72.386% kept HG3 GLU- 29 - HB2 ASN 28 4.76 +/- 0.70 39.859% * 11.9170% (0.18 1.00 5.16 31.47) = 14.731% kept HB3 GLU- 29 - HB2 ASN 28 5.22 +/- 0.64 24.556% * 16.9082% (0.29 1.00 4.49 31.47) = 12.877% kept HB3 GLU- 29 - HB2 ASN 35 10.87 +/- 0.69 0.222% * 0.2423% (0.92 1.00 0.02 0.02) = 0.002% T HB3 GLU- 79 - HB2 ASN 28 13.63 +/- 0.92 0.058% * 0.7879% (0.30 10.00 0.02 0.02) = 0.001% HB2 LYS+ 38 - HB2 ASN 35 8.49 +/- 0.26 0.935% * 0.0460% (0.18 1.00 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 10.40 +/- 0.36 0.278% * 0.0809% (0.31 1.00 0.02 0.02) = 0.001% HG3 GLU- 29 - HB2 ASN 35 11.89 +/- 0.91 0.135% * 0.1486% (0.57 1.00 0.02 0.02) = 0.001% T HB2 GLN 90 - HB2 ASN 28 20.79 +/- 0.55 0.004% * 0.6239% (0.24 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 21.43 +/- 1.22 0.004% * 0.2533% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 26.39 +/- 1.05 0.001% * 0.2006% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.58 +/- 0.50 0.012% * 0.0143% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.25 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.511, support = 2.11, residual support = 7.02: HA GLN 32 - HB3 ASN 35 3.09 +/- 0.44 94.770% * 41.1064% (0.49 1.00 2.16 7.40) = 94.334% kept HA LYS+ 33 - HB3 ASN 35 5.19 +/- 0.24 4.945% * 47.2655% (0.92 1.00 1.31 0.65) = 5.660% kept HA GLU- 29 - HB3 ASN 35 8.50 +/- 0.47 0.246% * 0.7756% (0.99 1.00 0.02 0.02) = 0.005% T HA VAL 18 - HB3 ASN 35 17.37 +/- 0.69 0.004% * 7.8079% (1.00 10.00 0.02 0.02) = 0.001% HA VAL 70 - HB3 ASN 35 12.20 +/- 0.73 0.033% * 0.5062% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 19.41 +/- 0.95 0.002% * 0.7808% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 23.23 +/- 0.67 0.001% * 0.4117% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 28.32 +/- 0.93 0.000% * 0.5062% (0.65 1.00 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 29.03 +/- 0.81 0.000% * 0.5980% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 31.07 +/- 1.53 0.000% * 0.2415% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 2513 (4.39, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 3.95, residual support = 54.2: O HA ASN 35 - HB3 ASN 35 2.99 +/- 0.02 99.838% * 97.1953% (0.90 3.95 54.23) = 99.999% kept HA LEU 40 - HB3 ASN 35 9.79 +/- 0.32 0.084% * 0.3551% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 ASN 35 10.20 +/- 0.64 0.071% * 0.4195% (0.76 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 16.69 +/- 1.48 0.004% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 19.03 +/- 3.12 0.003% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 23.73 +/- 1.75 0.000% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 27.11 +/- 0.87 0.000% * 0.5068% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 26.80 +/- 0.72 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 31.89 +/- 0.80 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2514 (7.37, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 54.2: O HD21 ASN 35 - HB3 ASN 35 2.64 +/- 0.38 99.998% * 98.8496% (1.00 3.26 54.23) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 19.32 +/- 0.75 0.001% * 0.4632% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 19.31 +/- 0.78 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 31.19 +/- 1.00 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 26.78 +/- 1.63 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2515 (7.76, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 46.0: HN GLU- 36 - HB3 ASN 35 2.96 +/- 0.07 99.219% * 98.9716% (0.97 5.91 45.99) = 99.998% kept HN THR 39 - HB3 ASN 35 6.70 +/- 0.18 0.739% * 0.3112% (0.90 0.02 0.02) = 0.002% HN LYS+ 102 - HB3 ASN 35 12.10 +/- 1.24 0.027% * 0.2898% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.18 +/- 0.56 0.013% * 0.1071% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 17.95 +/- 0.68 0.002% * 0.3203% (0.92 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2516 (8.37, 2.86, 38.12 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.59, residual support = 54.2: O HN ASN 35 - HB3 ASN 35 2.67 +/- 0.40 100.000% * 99.6792% (0.97 5.59 54.23) = 100.000% kept HN ALA 12 - HB3 ASN 35 22.05 +/- 3.27 0.000% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.26, residual support = 54.2: O HD22 ASN 35 - HB3 ASN 35 3.69 +/- 0.18 100.000% *100.0000% (0.99 3.26 54.23) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2518 (7.77, 2.95, 38.12 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 46.0: HN GLU- 36 - HB2 ASN 35 3.48 +/- 0.08 97.621% * 98.9280% (0.92 6.05 45.99) = 99.995% kept HN THR 39 - HB2 ASN 35 6.65 +/- 0.21 2.106% * 0.1863% (0.53 0.02 0.02) = 0.004% HN LYS+ 102 - HB2 ASN 35 11.35 +/- 1.29 0.106% * 0.3533% (1.00 0.02 0.02) = 0.000% HN GLU- 36 - HB2 ASN 28 11.00 +/- 0.41 0.101% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 13.31 +/- 0.48 0.032% * 0.0624% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 17.27 +/- 0.92 0.007% * 0.2005% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.43 +/- 0.39 0.020% * 0.0580% (0.16 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 17.57 +/- 1.37 0.007% * 0.1099% (0.31 0.02 0.02) = 0.000% Distance limit 3.43 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 = 4.88, residual support = 83.0: O T HA GLU- 36 - QB GLU- 36 2.29 +/- 0.18 99.995% * 99.4140% (0.84 10.00 4.88 82.99) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 12.58 +/- 0.60 0.004% * 0.3080% (0.26 10.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 19.82 +/- 0.82 0.000% * 0.0626% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 17.64 +/- 1.02 0.001% * 0.0268% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 22.72 +/- 0.46 0.000% * 0.0864% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 21.95 +/- 1.68 0.000% * 0.0367% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 23.67 +/- 0.93 0.000% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 27.80 +/- 0.92 0.000% * 0.0265% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 25.92 +/- 0.99 0.000% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 29.16 +/- 1.80 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 18.9: HN SER 37 - QB GLU- 36 3.44 +/- 0.20 83.434% * 95.6975% (0.45 3.72 18.87) = 99.939% kept HN LYS+ 33 - QB GLU- 36 4.64 +/- 0.15 14.358% * 0.3190% (0.28 0.02 0.02) = 0.057% HN LYS+ 33 - HB3 GLU- 29 6.56 +/- 0.50 2.049% * 0.0988% (0.09 0.02 0.02) = 0.003% HN CYS 21 - HB3 GLU- 29 10.75 +/- 0.50 0.099% * 0.3430% (0.30 0.02 0.02) = 0.000% HN CYS 21 - QB GLU- 36 16.13 +/- 0.36 0.008% * 1.1071% (0.97 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 12.12 +/- 0.58 0.048% * 0.1593% (0.14 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 22.40 +/- 0.36 0.001% * 0.7421% (0.65 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 24.39 +/- 0.75 0.001% * 0.9951% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 19.96 +/- 0.79 0.002% * 0.2299% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 27.68 +/- 0.67 0.000% * 0.3083% (0.27 0.02 0.02) = 0.000% Distance limit 3.47 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 = 83.0: O HN GLU- 36 - QB GLU- 36 2.15 +/- 0.06 99.809% * 99.0365% (0.69 7.31 82.99) = 100.000% kept HN THR 39 - QB GLU- 36 6.16 +/- 0.23 0.179% * 0.1096% (0.28 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.50 +/- 0.53 0.008% * 0.0839% (0.21 0.02 0.02) = 0.000% HN LYS+ 102 - QB GLU- 36 14.11 +/- 1.13 0.001% * 0.3420% (0.87 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 13.79 +/- 0.51 0.001% * 0.0340% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 18.24 +/- 0.37 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 19.12 +/- 0.42 0.000% * 0.1217% (0.31 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 19.98 +/- 1.44 0.000% * 0.1059% (0.27 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 16.64 +/- 0.75 0.000% * 0.0377% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 22.12 +/- 0.36 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2522 (7.78, 2.46, 36.40 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.84, residual support = 83.0: HN GLU- 36 - HG2 GLU- 36 3.16 +/- 0.46 99.990% * 98.3987% (0.28 4.84 82.99) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 15.74 +/- 1.36 0.009% * 0.6555% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 20.05 +/- 1.06 0.002% * 0.9458% (0.65 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2523 (7.77, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 4.84, residual support = 83.0: HN GLU- 36 - HG3 GLU- 36 3.99 +/- 0.06 95.528% * 98.8107% (0.69 4.84 82.99) = 99.992% kept HN THR 39 - HG3 GLU- 36 6.96 +/- 1.02 4.414% * 0.1652% (0.28 0.02 0.02) = 0.008% HN LYS+ 102 - HG3 GLU- 36 16.64 +/- 1.32 0.020% * 0.5155% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 18.80 +/- 3.08 0.015% * 0.0509% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 21.08 +/- 0.68 0.004% * 0.1482% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 22.77 +/- 0.59 0.003% * 0.1834% (0.31 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 18.88 +/- 2.57 0.013% * 0.0206% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 27.79 +/- 2.65 0.001% * 0.0642% (0.11 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 27.61 +/- 3.36 0.001% * 0.0229% (0.04 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 27.43 +/- 2.25 0.001% * 0.0185% (0.03 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.04 A, kept. Peak 2524 (7.78, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.47, residual support = 83.0: O HN GLU- 36 - HA GLU- 36 2.84 +/- 0.01 99.992% * 98.5808% (0.28 5.47 82.99) = 100.000% kept HN LYS+ 102 - HA GLU- 36 14.36 +/- 1.18 0.007% * 0.5809% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 19.68 +/- 0.42 0.001% * 0.8382% (0.65 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2525 (7.91, 4.03, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.41, residual support = 25.3: O HN SER 37 - HB2 SER 37 3.48 +/- 0.40 99.992% * 98.6607% (0.98 3.41 25.26) = 100.000% kept HN CYS 21 - HB2 SER 37 18.02 +/- 0.65 0.006% * 0.2426% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 22.92 +/- 0.87 0.001% * 0.5118% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 25.88 +/- 0.51 0.001% * 0.5848% (0.99 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.503, support = 0.0199, residual support = 0.0199: HN GLN 30 - HB3 SER 37 11.23 +/- 0.48 31.464% * 12.9780% (0.47 0.02 0.02) = 36.764% kept HN GLU- 29 - HB3 SER 37 13.30 +/- 0.46 11.448% * 22.4691% (0.82 0.02 0.02) = 23.158% kept HN GLN 30 - QB SER 13 13.70 +/- 2.86 15.978% * 9.9312% (0.36 0.02 0.02) = 14.286% kept HN VAL 18 - QB SER 13 11.36 +/- 0.88 30.880% * 4.8772% (0.18 0.02 0.02) = 13.560% kept HN GLU- 29 - QB SER 13 15.55 +/- 2.88 6.127% * 17.1942% (0.63 0.02 0.02) = 9.485% kept HN VAL 18 - HB3 SER 37 16.24 +/- 0.80 3.501% * 6.3735% (0.23 0.02 0.02) = 2.009% kept HN ASP- 86 - HB3 SER 37 23.36 +/- 0.79 0.395% * 14.8290% (0.54 0.02 0.02) = 0.527% HN ASP- 86 - QB SER 13 25.86 +/- 2.36 0.206% * 11.3477% (0.41 0.02 0.02) = 0.211% Distance limit 3.74 A violated in 20 structures by 5.44 A, eliminated. Peak unassigned. Peak 2527 (7.88, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 212.9: O HN LYS+ 38 - HA LYS+ 38 2.21 +/- 0.00 97.685% * 99.5704% (0.92 6.07 212.94) = 99.998% kept HN SER 37 - HA LYS+ 38 4.19 +/- 0.04 2.119% * 0.0886% (0.25 0.02 8.52) = 0.002% HN LYS+ 38 - HA GLU- 100 7.04 +/- 1.01 0.152% * 0.0198% (0.06 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 11.15 +/- 0.23 0.006% * 0.0548% (0.15 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 8.75 +/- 0.96 0.034% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 12.45 +/- 0.60 0.003% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 21.83 +/- 0.45 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 30.23 +/- 0.58 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 22.48 +/- 0.60 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 29.62 +/- 0.50 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 2.79 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 = 5.99, residual support = 23.3: O HN THR 39 - HA LYS+ 38 3.10 +/- 0.01 90.340% * 98.8309% (0.92 5.99 23.35) = 99.985% kept HN GLU- 36 - HA LYS+ 38 5.35 +/- 0.06 3.409% * 0.3379% (0.95 0.02 0.63) = 0.013% HN LYS+ 102 - HA GLU- 100 5.14 +/- 0.51 5.064% * 0.0173% (0.05 0.02 0.02) = 0.001% HN LYS+ 102 - HA LYS+ 38 9.68 +/- 1.27 0.134% * 0.2860% (0.80 0.02 0.02) = 0.000% HN THR 39 - HA GLU- 100 7.37 +/- 1.12 0.870% * 0.0199% (0.06 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 100 9.00 +/- 0.74 0.173% * 0.0204% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 19.93 +/- 0.61 0.001% * 0.3379% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 17.06 +/- 0.20 0.003% * 0.1218% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 17.81 +/- 0.53 0.003% * 0.0204% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 17.87 +/- 0.49 0.002% * 0.0074% (0.02 0.02 0.02) = 0.000% Distance limit 3.45 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 = 8.52: HN SER 37 - HB2 LYS+ 38 5.34 +/- 0.08 99.949% * 32.1378% (1.00 0.02 8.52) = 99.970% kept HN ILE 119 - HB2 LYS+ 38 22.79 +/- 0.94 0.018% * 25.7912% (0.80 0.02 0.02) = 0.014% HN CYS 21 - HB2 LYS+ 38 21.18 +/- 0.45 0.026% * 10.9869% (0.34 0.02 0.02) = 0.009% HN ILE 89 - HB2 LYS+ 38 26.13 +/- 0.49 0.007% * 31.0842% (0.97 0.02 0.02) = 0.007% Distance limit 3.64 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 0.0199, residual support = 21.9: HN THR 39 - HB2 LYS+ 38 4.06 +/- 0.02 96.694% * 16.1113% (0.45 0.02 23.35) = 93.745% kept HN GLU- 36 - HB2 LYS+ 38 7.22 +/- 0.10 3.070% * 31.1721% (0.87 0.02 0.63) = 5.759% kept HN LYS+ 102 - HB2 LYS+ 38 11.49 +/- 1.18 0.232% * 35.2246% (0.98 0.02 0.02) = 0.493% HD1 TRP 87 - HB2 LYS+ 38 22.65 +/- 0.57 0.003% * 17.4920% (0.49 0.02 0.02) = 0.003% Distance limit 3.26 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 = 0.796, support = 5.83, residual support = 210.6: HN LYS+ 38 - HG2 LYS+ 38 2.61 +/- 0.12 96.600% * 74.7960% (0.80 5.85 212.94) = 98.878% kept HN SER 37 - HG2 LYS+ 38 4.61 +/- 0.05 3.297% * 24.8725% (0.38 4.15 8.52) = 1.122% kept HN LYS+ 38 - HG2 LYS+ 99 8.76 +/- 0.53 0.076% * 0.0697% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 10.36 +/- 0.55 0.027% * 0.0327% (0.10 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 25.62 +/- 0.76 0.000% * 0.0711% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 21.95 +/- 0.38 0.000% * 0.0194% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 32.73 +/- 0.64 0.000% * 0.1089% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 27.82 +/- 0.59 0.000% * 0.0297% (0.09 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.79, support = 5.59, residual support = 207.9: HN LYS+ 38 - HG3 LYS+ 38 3.17 +/- 0.18 93.639% * 71.8220% (0.80 5.61 212.94) = 97.543% kept HN SER 37 - HG3 LYS+ 38 5.02 +/- 0.34 6.064% * 27.9398% (0.38 4.66 8.52) = 2.457% kept HN LYS+ 38 - HG3 LYS+ 99 9.15 +/- 0.69 0.213% * 0.0267% (0.08 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 10.68 +/- 0.81 0.083% * 0.0125% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 26.33 +/- 0.98 0.000% * 0.0711% (0.22 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 33.06 +/- 0.68 0.000% * 0.1090% (0.34 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 21.78 +/- 0.56 0.001% * 0.0074% (0.02 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 27.46 +/- 1.02 0.000% * 0.0114% (0.04 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.958, support = 3.68, residual support = 35.8: O HN THR 39 - HA THR 39 2.85 +/- 0.01 95.785% * 78.5186% (0.97 3.68 35.91) = 98.989% kept HN LYS+ 102 - HA ILE 103 4.88 +/- 0.18 3.915% * 19.5841% (0.24 3.70 22.58) = 1.009% kept HN GLU- 36 - HA THR 39 7.81 +/- 0.15 0.228% * 0.3962% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HA THR 39 10.98 +/- 1.32 0.039% * 0.3208% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 12.75 +/- 0.31 0.012% * 0.1431% (0.32 0.02 1.48) = 0.000% HN THR 39 - HA ILE 103 13.19 +/- 0.31 0.010% * 0.1409% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 15.43 +/- 0.45 0.004% * 0.1309% (0.30 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.21 +/- 0.40 0.002% * 0.1816% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 19.98 +/- 0.51 0.001% * 0.4331% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 17.98 +/- 0.40 0.002% * 0.0600% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 18.22 +/- 1.07 0.001% * 0.0225% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 26.21 +/- 1.10 0.000% * 0.0682% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2534 (8.87, 4.27, 62.55 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 4.02, residual support = 23.4: O HN LEU 40 - HA THR 39 2.30 +/- 0.02 99.717% * 99.1343% (0.57 4.02 23.40) = 99.999% kept HN GLY 101 - HA ILE 103 6.28 +/- 0.17 0.244% * 0.1745% (0.20 0.02 0.02) = 0.000% HN GLY 101 - HA THR 39 9.38 +/- 1.16 0.030% * 0.5283% (0.61 0.02 0.02) = 0.000% HN LEU 40 - HA ILE 103 10.81 +/- 0.30 0.009% * 0.1629% (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 = 3.62, residual support = 35.9: O HN THR 39 - HB THR 39 2.67 +/- 0.15 99.341% * 98.2198% (0.97 3.62 35.91) = 99.997% kept HN GLU- 36 - HB THR 39 6.24 +/- 0.18 0.638% * 0.5039% (0.90 0.02 0.02) = 0.003% HN LYS+ 102 - HB THR 39 12.03 +/- 1.38 0.016% * 0.4080% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 14.44 +/- 0.49 0.004% * 0.2310% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 18.46 +/- 0.57 0.001% * 0.5507% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 24.82 +/- 1.19 0.000% * 0.0867% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 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 = 3.89, residual support = 23.4: HN LEU 40 - HB THR 39 3.74 +/- 0.12 99.658% * 99.9083% (0.98 3.89 23.40) = 100.000% kept HN GLY 101 - HB THR 39 10.11 +/- 1.13 0.342% * 0.0917% (0.18 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.06 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 2.97 +/- 0.51 99.906% * 9.9077% (0.60 0.02 0.02) = 99.948% kept HN GLU- 114 - QB ALA 91 13.46 +/- 1.85 0.024% * 6.6763% (0.40 0.02 0.02) = 0.016% HN PHE 60 - QG2 THR 39 14.01 +/- 0.51 0.013% * 4.9200% (0.30 0.02 0.02) = 0.006% HN GLN 116 - QB ALA 91 15.35 +/- 1.51 0.010% * 5.6891% (0.34 0.02 0.02) = 0.006% HN THR 118 - QG2 THR 39 16.25 +/- 0.59 0.006% * 8.1660% (0.49 0.02 0.02) = 0.005% HN PHE 60 - QB ALA 91 13.62 +/- 0.59 0.018% * 2.3233% (0.14 0.02 0.02) = 0.004% HN GLN 116 - QG2 THR 39 18.27 +/- 0.60 0.003% * 12.0477% (0.72 0.02 0.02) = 0.004% HN THR 118 - QB ALA 91 15.87 +/- 1.79 0.008% * 3.8562% (0.23 0.02 0.02) = 0.003% HN LEU 71 - QG2 THR 23 16.69 +/- 0.31 0.005% * 5.5597% (0.33 0.02 0.02) = 0.003% HN GLU- 114 - QG2 THR 39 20.06 +/- 0.60 0.002% * 14.1381% (0.85 0.02 0.02) = 0.002% HN LEU 71 - QB ALA 91 19.10 +/- 1.02 0.003% * 4.6786% (0.28 0.02 0.02) = 0.001% HN PHE 60 - QG2 THR 23 18.38 +/- 0.42 0.003% * 2.7609% (0.17 0.02 0.02) = 0.001% HN GLU- 114 - QG2 THR 23 25.23 +/- 0.63 0.000% * 7.9335% (0.48 0.02 0.02) = 0.000% HN GLN 116 - QG2 THR 23 24.95 +/- 0.52 0.000% * 6.7605% (0.41 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 24.76 +/- 0.51 0.000% * 4.5823% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 1 structures by 0.09 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 = 3.67, residual support = 23.4: HN LEU 40 - QG2 THR 39 2.34 +/- 0.26 99.999% * 99.4393% (0.66 3.67 23.40) = 100.000% kept HN LEU 40 - QG2 THR 23 19.21 +/- 0.33 0.000% * 0.3045% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 21.22 +/- 1.23 0.000% * 0.2562% (0.31 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2541 (7.74, 1.25, 21.56 ppm): 24 chemical-shift based assignments, quality = 0.593, support = 3.62, residual support = 15.4: O HN ALA 91 - QB ALA 91 2.40 +/- 0.22 90.591% * 58.8912% (0.61 3.62 14.20) = 94.276% kept HN THR 39 - QG2 THR 39 3.61 +/- 0.07 8.556% * 37.8522% (0.38 3.73 35.91) = 5.723% kept HN TRP 27 - QG2 THR 23 5.66 +/- 0.30 0.607% * 0.0521% (0.10 0.02 2.07) = 0.001% HD1 TRP 87 - QB ALA 91 8.69 +/- 0.81 0.045% * 0.4105% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 39 7.07 +/- 0.21 0.153% * 0.0952% (0.18 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 11.06 +/- 1.50 0.011% * 0.1339% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 39 10.80 +/- 1.15 0.015% * 0.0565% (0.11 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 13.41 +/- 0.50 0.003% * 0.2341% (0.44 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 16.21 +/- 0.64 0.001% * 0.4958% (0.92 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 15.13 +/- 0.46 0.002% * 0.2826% (0.53 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 13.57 +/- 0.57 0.003% * 0.1334% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 12.34 +/- 0.83 0.005% * 0.0432% (0.08 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 16.46 +/- 0.53 0.001% * 0.1938% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 15.79 +/- 0.50 0.001% * 0.0632% (0.12 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 15.48 +/- 0.88 0.001% * 0.0343% (0.06 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 23.13 +/- 1.02 0.000% * 0.4301% (0.80 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 19.54 +/- 1.77 0.000% * 0.1196% (0.22 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 21.32 +/- 0.95 0.000% * 0.1538% (0.29 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 18.48 +/- 0.35 0.000% * 0.0452% (0.08 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 23.66 +/- 0.82 0.000% * 0.2016% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.52 +/- 0.40 0.001% * 0.0212% (0.04 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 17.89 +/- 0.41 0.001% * 0.0297% (0.06 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 15.72 +/- 0.76 0.001% * 0.0141% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 21.25 +/- 1.11 0.000% * 0.0126% (0.02 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.55, residual support = 14.2: HN MET 92 - QB ALA 91 2.64 +/- 0.78 98.912% * 96.9867% (0.87 3.55 14.20) = 99.994% kept HN THR 46 - QB ALA 91 7.77 +/- 0.67 0.809% * 0.6175% (0.98 0.02 0.02) = 0.005% HN LYS+ 74 - QG2 THR 39 11.54 +/- 0.57 0.042% * 0.2581% (0.41 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 13.96 +/- 0.48 0.014% * 0.5465% (0.87 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 23 9.41 +/- 0.29 0.133% * 0.0575% (0.09 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 11.02 +/- 0.54 0.055% * 0.0649% (0.10 0.02 0.02) = 0.000% HN LYS+ 112 - QB ALA 91 12.70 +/- 1.23 0.012% * 0.2149% (0.34 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 16.86 +/- 0.40 0.004% * 0.2916% (0.46 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 17.29 +/- 2.09 0.004% * 0.1565% (0.25 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 16.79 +/- 1.63 0.009% * 0.0575% (0.09 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 21.13 +/- 0.77 0.001% * 0.2581% (0.41 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 19.49 +/- 3.67 0.003% * 0.0348% (0.06 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 21.35 +/- 0.47 0.001% * 0.1015% (0.16 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 30.69 +/- 3.36 0.000% * 0.3315% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 24.51 +/- 0.50 0.000% * 0.0226% (0.04 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 1 structures by 0.20 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.675, support = 5.22, residual support = 70.9: HA LEU 40 - QD2 LEU 40 2.26 +/- 0.43 59.440% * 54.9145% (0.61 6.06 101.48) = 64.824% kept HA LYS+ 99 - QD2 LEU 40 2.48 +/- 0.48 40.516% * 43.7177% (0.80 3.66 14.60) = 35.176% kept HA ASN 35 - QD2 LEU 40 8.11 +/- 0.61 0.029% * 0.2757% (0.92 0.02 0.02) = 0.000% HA LEU 123 - QD2 LEU 40 10.59 +/- 1.09 0.010% * 0.2961% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 13.00 +/- 0.91 0.002% * 0.1228% (0.41 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 15.13 +/- 0.64 0.001% * 0.2826% (0.95 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 15.45 +/- 0.57 0.001% * 0.1339% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 17.05 +/- 0.70 0.000% * 0.1339% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 17.45 +/- 1.58 0.000% * 0.1228% (0.41 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.40, 0.91, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.982, support = 4.43, residual support = 100.6: HA LEU 40 - QD1 LEU 40 3.61 +/- 0.47 84.039% * 92.9503% (0.99 4.47 101.48) = 99.118% kept HA LYS+ 99 - QD1 LEU 40 4.91 +/- 0.64 14.263% * 4.8451% (0.31 0.75 14.60) = 0.877% HA LEU 123 - QD1 LEU 40 9.32 +/- 1.61 0.834% * 0.2546% (0.61 0.02 0.02) = 0.003% HA ASN 35 - QD1 LEU 40 9.29 +/- 0.63 0.302% * 0.1882% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - QD1 LEU 40 11.25 +/- 0.87 0.131% * 0.3765% (0.90 0.02 0.02) = 0.001% HA GLN 17 - QD1 LEU 40 10.65 +/- 0.81 0.180% * 0.1296% (0.31 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 40 13.31 +/- 0.54 0.045% * 0.3876% (0.92 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 10.91 +/- 0.28 0.126% * 0.1296% (0.31 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.38 +/- 0.51 0.042% * 0.2044% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 16.00 +/- 1.34 0.016% * 0.3765% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 14.65 +/- 0.35 0.022% * 0.1576% (0.38 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.19 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.679, support = 0.0199, residual support = 0.0199: T HB3 HIS 122 - QD1 LEU 40 6.21 +/- 1.56 68.542% * 81.4215% (0.69 10.00 0.02 0.02) = 98.053% kept QE LYS+ 121 - QD1 LEU 40 8.54 +/- 2.17 22.681% * 4.0433% (0.34 1.00 0.02 0.02) = 1.611% kept QE LYS+ 74 - QD1 LEU 40 9.92 +/- 0.54 8.217% * 2.0759% (0.18 1.00 0.02 0.02) = 0.300% HB3 ASP- 78 - QD1 LEU 40 19.91 +/- 0.83 0.120% * 10.6304% (0.90 1.00 0.02 0.02) = 0.022% QB CYS 50 - QD1 LEU 40 15.63 +/- 0.43 0.440% * 1.8289% (0.15 1.00 0.02 0.02) = 0.014% Distance limit 3.64 A violated in 16 structures by 2.20 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD1 LEU 40 8.58 +/- 0.53 66.235% * 23.0961% (0.84 0.02 0.02) = 62.937% kept HE21 GLN 30 - QD1 LEU 40 10.20 +/- 0.88 26.288% * 27.6510% (1.00 0.02 0.02) = 29.905% kept HD1 TRP 27 - QD1 LEU 40 12.61 +/- 0.86 7.053% * 23.0961% (0.84 0.02 0.02) = 6.701% kept HH2 TRP 49 - QD1 LEU 40 20.20 +/- 1.24 0.424% * 26.1568% (0.95 0.02 0.02) = 0.456% Distance limit 3.68 A violated in 20 structures by 4.30 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.883, support = 0.0198, residual support = 0.0198: QD PHE 59 - QD2 LEU 40 10.14 +/- 0.52 54.255% * 23.0961% (0.84 0.02 0.02) = 51.245% kept HE21 GLN 30 - QD2 LEU 40 11.26 +/- 0.63 29.298% * 27.6510% (1.00 0.02 0.02) = 33.130% kept HD1 TRP 27 - QD2 LEU 40 12.67 +/- 1.28 15.726% * 23.0961% (0.84 0.02 0.02) = 14.854% kept HH2 TRP 49 - QD2 LEU 40 21.11 +/- 1.38 0.721% * 26.1568% (0.95 0.02 0.02) = 0.772% Distance limit 3.50 A violated in 20 structures by 5.65 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.55, residual support = 20.3: HN VAL 41 - QD2 LEU 40 2.55 +/- 0.55 100.000% *100.0000% (0.73 4.55 20.34) = 100.000% kept Distance limit 3.03 A violated in 0 structures by 0.05 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.63, residual support = 9.94: HN LEU 98 - QD2 LEU 40 2.84 +/- 0.37 100.000% *100.0000% (0.97 4.63 9.94) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.98, residual support = 101.5: O HN LEU 40 - HB3 LEU 40 2.61 +/- 0.16 99.878% * 99.8729% (0.98 4.98 101.48) = 100.000% kept HN GLY 101 - HB3 LEU 40 8.75 +/- 1.49 0.121% * 0.0716% (0.18 0.02 0.02) = 0.000% HN LEU 40 - HB3 LEU 115 18.35 +/- 1.27 0.001% * 0.0470% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 21.09 +/- 1.29 0.000% * 0.0084% (0.02 0.02 0.02) = 0.000% Distance limit 3.35 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 = 4.74, residual support = 101.5: O HN LEU 40 - HB2 LEU 40 2.29 +/- 0.14 99.936% * 99.9611% (0.76 4.74 101.48) = 100.000% kept HN LEU 40 - HB2 LEU 67 8.35 +/- 1.14 0.064% * 0.0389% (0.07 0.02 0.02) = 0.000% Distance limit 3.22 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 = 32.7: QG2 VAL 70 - HB2 LEU 40 2.75 +/- 0.56 81.978% * 99.9538% (0.80 3.99 32.72) = 99.990% kept QG2 VAL 70 - HB2 LEU 67 4.28 +/- 1.38 18.022% * 0.0462% (0.07 0.02 0.44) = 0.010% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 32.7: T QG2 VAL 70 - HB3 LEU 40 2.67 +/- 0.86 99.931% * 99.8828% (0.98 10.00 3.99 32.72) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 11.33 +/- 1.09 0.069% * 0.1172% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.04 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.211, support = 5.07, residual support = 96.8: O T HA LEU 40 - HG LEU 40 3.20 +/- 0.39 69.021% * 60.0008% (0.18 10.00 5.28 101.48) = 94.813% kept HA LYS+ 99 - HG LEU 40 4.71 +/- 0.63 7.441% * 22.8570% (0.98 1.00 1.36 14.60) = 3.894% kept HA ASP- 113 - HG LEU 115 5.87 +/- 1.32 5.398% * 10.0493% (0.53 1.00 1.10 0.02) = 1.242% kept HA ILE 56 - HG LEU 115 5.01 +/- 0.66 7.933% * 0.1721% (0.50 1.00 0.02 0.02) = 0.031% HA PHE 59 - HG LEU 115 4.92 +/- 0.88 9.866% * 0.0677% (0.20 1.00 0.02 10.49) = 0.015% T HA ASN 35 - HG LEU 40 10.14 +/- 0.66 0.068% * 3.0726% (0.90 10.00 0.02 0.02) = 0.005% HA LEU 123 - HG LEU 40 12.08 +/- 1.52 0.037% * 0.2618% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.20 +/- 0.87 0.015% * 0.1516% (0.44 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 73 11.65 +/- 0.67 0.036% * 0.0626% (0.18 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 11.48 +/- 0.36 0.037% * 0.0573% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 9.62 +/- 0.61 0.118% * 0.0112% (0.03 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 14.18 +/- 0.50 0.010% * 0.1169% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 17.39 +/- 0.70 0.003% * 0.2972% (0.87 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 19.18 +/- 1.11 0.002% * 0.3474% (0.10 10.00 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 25.74 +/- 1.18 0.000% * 1.7789% (0.52 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 20.24 +/- 0.57 0.001% * 0.3163% (0.92 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 16.45 +/- 0.49 0.004% * 0.0554% (0.16 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 20.09 +/- 1.13 0.001% * 0.1944% (0.57 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 15.17 +/- 0.30 0.006% * 0.0218% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 18.50 +/- 1.08 0.002% * 0.0488% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 23.34 +/- 0.62 0.000% * 0.0590% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 3.99, residual support = 32.7: T QG2 VAL 70 - HG LEU 40 2.67 +/- 0.70 98.913% * 99.2404% (0.98 10.00 3.99 32.72) = 99.998% kept T QG2 VAL 70 - HG LEU 73 6.44 +/- 0.22 1.059% * 0.1850% (0.18 10.00 0.02 0.02) = 0.002% T QG2 VAL 70 - HG LEU 115 12.35 +/- 0.92 0.028% * 0.5746% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.08 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 32.7: QG2 VAL 70 - QD1 LEU 40 1.70 +/- 0.11 100.000% *100.0000% (0.80 3.47 32.72) = 100.000% kept Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2558 (0.20, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.49, residual support = 32.7: QG2 VAL 70 - QD2 LEU 40 3.40 +/- 0.25 100.000% *100.0000% (0.53 4.49 32.72) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.32 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 10.39 +/- 0.44 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.52 A violated in 20 structures by 7.86 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.678, support = 4.3, residual support = 101.5: O T HG LEU 40 - QD2 LEU 40 2.11 +/- 0.02 73.767% * 70.3106% (0.65 10.00 4.10 101.48) = 87.729% kept O HB3 LEU 40 - QD2 LEU 40 2.66 +/- 0.45 26.099% * 27.7956% (0.90 1.00 5.70 101.48) = 12.270% kept HG LEU 67 - QD2 LEU 40 7.69 +/- 1.68 0.063% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HG LEU 73 - QD2 LEU 40 8.77 +/- 0.52 0.016% * 0.2151% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 7.86 +/- 1.26 0.047% * 0.0302% (0.28 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 14.08 +/- 1.03 0.001% * 1.0845% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 10.86 +/- 0.77 0.004% * 0.1084% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 13.25 +/- 0.51 0.001% * 0.3022% (0.28 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 12.94 +/- 1.14 0.002% * 0.0703% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 0.256, support = 2.31, residual support = 14.6: T HB2 LYS+ 99 - QD2 LEU 40 2.78 +/- 0.66 54.223% * 55.3730% (0.28 10.00 2.48 14.60) = 59.698% kept T HB3 LYS+ 99 - QD2 LEU 40 2.93 +/- 0.81 45.716% * 44.3392% (0.22 10.00 2.05 14.60) = 40.302% kept HB VAL 43 - QD2 LEU 40 8.47 +/- 0.66 0.055% * 0.0747% (0.38 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 12.07 +/- 0.51 0.004% * 0.0307% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD2 LEU 40 15.59 +/- 0.45 0.001% * 0.1208% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 19.79 +/- 0.53 0.000% * 0.0615% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 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 7.19 +/- 0.97 80.512% * 19.5836% (0.31 0.02 0.02) = 86.793% kept HA LEU 63 - QD2 LEU 40 9.36 +/- 0.52 18.518% * 11.1120% (0.18 0.02 0.02) = 11.327% kept HA LYS+ 112 - QD2 LEU 40 16.11 +/- 0.63 0.693% * 35.9222% (0.57 0.02 0.02) = 1.370% kept HB2 HIS 22 - QD2 LEU 40 19.06 +/- 0.50 0.277% * 33.3822% (0.53 0.02 0.02) = 0.509% Distance limit 3.45 A violated in 20 structures by 3.46 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.59, residual support = 14.6: QE LYS+ 99 - QD2 LEU 40 2.39 +/- 0.62 99.828% * 98.7942% (0.69 4.59 14.60) = 99.999% kept QE LYS+ 102 - QD2 LEU 40 8.48 +/- 0.55 0.108% * 0.6270% (1.00 0.02 0.02) = 0.001% QE LYS+ 38 - QD2 LEU 40 9.55 +/- 0.57 0.064% * 0.5788% (0.92 0.02 0.02) = 0.000% Distance limit 3.86 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 = 1.15, residual support = 1.45: T HB3 PHE 97 - QD2 LEU 40 3.09 +/- 0.38 98.354% * 99.3149% (0.84 10.00 1.15 1.45) = 99.997% kept HB2 GLU- 100 - QD2 LEU 40 6.76 +/- 0.54 1.584% * 0.2058% (0.99 1.00 0.02 0.02) = 0.003% QG GLN 32 - QD2 LEU 40 11.50 +/- 0.63 0.045% * 0.0708% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 15.84 +/- 0.69 0.006% * 0.1964% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 17.46 +/- 0.69 0.004% * 0.1343% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 15.80 +/- 0.56 0.006% * 0.0779% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 101.5: O T HB2 LEU 40 - QD1 LEU 40 2.56 +/- 0.51 97.783% * 99.2435% (0.84 10.00 4.44 101.48) = 99.990% kept T HB2 LEU 67 - QD1 LEU 40 5.89 +/- 1.62 1.863% * 0.4885% (0.41 10.00 0.02 0.02) = 0.009% HB3 MET 96 - QD1 LEU 40 8.01 +/- 0.59 0.257% * 0.0533% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 40 10.45 +/- 1.46 0.091% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 14.59 +/- 1.39 0.005% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 19.07 +/- 0.63 0.001% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.08 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.44, residual support = 101.4: O HB2 LEU 40 - QD2 LEU 40 2.85 +/- 0.38 99.568% * 88.6555% (0.34 1.00 5.44 101.48) = 99.961% kept T HB2 LEU 67 - QD2 LEU 40 7.83 +/- 1.59 0.401% * 8.5655% (0.90 10.00 0.02 0.02) = 0.039% HB VAL 18 - QD2 LEU 40 12.55 +/- 1.14 0.016% * 0.9551% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 40 13.75 +/- 0.72 0.011% * 0.5025% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 17.26 +/- 0.61 0.003% * 0.4649% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 20.84 +/- 0.74 0.001% * 0.8565% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.01 A, kept. Peak 2567 (1.47, 0.91, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.832, support = 3.77, residual support = 101.5: O T HB3 LEU 40 - QD1 LEU 40 2.45 +/- 0.26 30.700% * 85.1967% (0.90 10.00 3.59 101.48) = 74.249% kept O HG LEU 40 - QD1 LEU 40 2.10 +/- 0.01 68.682% * 13.2016% (0.65 1.00 4.30 101.48) = 25.740% kept T HG LEU 67 - QD1 LEU 40 6.12 +/- 1.84 0.552% * 0.7260% (0.76 10.00 0.02 0.02) = 0.011% T HB3 LEU 115 - QD1 LEU 40 11.47 +/- 1.16 0.003% * 0.6145% (0.65 10.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 7.60 +/- 0.99 0.043% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD1 LEU 40 10.02 +/- 1.14 0.008% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 10.01 +/- 1.28 0.009% * 0.0264% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 12.54 +/- 1.07 0.002% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.54 +/- 0.65 0.003% * 0.0264% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2568 (0.91, 1.94, 42.31 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 4.4, residual support = 100.5: O T QD1 LEU 40 - HB2 LEU 40 2.56 +/- 0.51 64.635% * 98.0055% (1.00 10.00 4.44 101.48) = 99.049% kept O QD2 LEU 67 - HB2 LEU 67 2.91 +/- 0.30 34.195% * 1.7761% (0.08 1.00 4.38 59.00) = 0.950% T QD1 LEU 40 - HB2 LEU 67 5.89 +/- 1.62 0.903% * 0.0903% (0.09 10.00 0.02 0.02) = 0.001% QD2 LEU 67 - HB2 LEU 40 6.64 +/- 0.70 0.264% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 40 16.89 +/- 0.41 0.001% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 17.14 +/- 1.05 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.11 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 101.5: O T QD1 LEU 40 - HB3 LEU 40 2.45 +/- 0.26 99.657% * 99.7412% (1.00 10.00 3.59 101.48) = 100.000% kept QD2 LEU 67 - HB3 LEU 40 6.80 +/- 0.84 0.270% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 11.47 +/- 1.16 0.013% * 0.1170% (0.12 10.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 115 9.37 +/- 0.69 0.045% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 11.70 +/- 1.44 0.014% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 16.63 +/- 0.32 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.01 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.867, support = 4.1, residual support = 101.5: O T QD2 LEU 40 - HG LEU 40 2.11 +/- 0.02 88.071% * 96.1741% (0.87 10.00 4.10 101.48) = 99.993% kept T QD1 LEU 67 - HG LEU 40 6.11 +/- 1.79 0.458% * 0.9261% (0.84 10.00 0.02 0.02) = 0.005% QD1 ILE 119 - HG LEU 115 3.68 +/- 0.84 10.365% * 0.0112% (0.10 1.00 0.02 11.76) = 0.001% T QD1 LEU 67 - HG LEU 73 9.21 +/- 1.38 0.029% * 0.1727% (0.16 10.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 73 8.77 +/- 0.52 0.019% * 0.1793% (0.16 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 73 4.75 +/- 0.56 0.924% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 11.32 +/- 2.23 0.006% * 0.5362% (0.48 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 40 8.15 +/- 0.43 0.029% * 0.0805% (0.73 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 7.60 +/- 0.73 0.046% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 115 14.08 +/- 1.03 0.001% * 0.5568% (0.50 10.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 8.12 +/- 0.65 0.031% * 0.0179% (0.16 1.00 0.02 0.27) = 0.000% T HG3 LYS+ 74 - HG LEU 40 16.34 +/- 1.10 0.000% * 0.6725% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 115 15.03 +/- 1.17 0.001% * 0.3893% (0.35 10.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.39 +/- 0.41 0.012% * 0.0125% (0.11 1.00 0.02 40.95) = 0.000% HB VAL 75 - HG LEU 40 15.12 +/- 1.32 0.001% * 0.0962% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 13.54 +/- 0.73 0.001% * 0.0466% (0.42 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 40 12.16 +/- 0.63 0.003% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 12.35 +/- 0.62 0.002% * 0.0150% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 17.82 +/- 1.42 0.000% * 0.0557% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 14.08 +/- 0.58 0.001% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 17.12 +/- 0.91 0.000% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2571 (0.56, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.86, support = 3.8, residual support = 71.3: O T QG2 VAL 41 - QG1 VAL 41 2.09 +/- 0.01 87.630% * 91.1593% (0.87 10.00 3.83 71.95) = 99.111% kept QD2 LEU 98 - QG1 VAL 41 3.10 +/- 0.45 11.019% * 6.4844% (0.69 1.00 1.80 30.54) = 0.886% T QD1 LEU 63 - QG2 VAL 18 5.41 +/- 0.38 0.323% * 0.2479% (0.24 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QG1 VAL 41 5.69 +/- 0.42 0.242% * 0.3244% (0.31 10.00 0.02 0.02) = 0.001% QD2 LEU 63 - QG2 VAL 18 6.27 +/- 0.87 0.464% * 0.0720% (0.69 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 6.93 +/- 0.53 0.075% * 0.2479% (0.24 10.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QG2 VAL 18 8.76 +/- 0.46 0.017% * 0.6967% (0.66 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 6.46 +/- 0.51 0.124% * 0.0388% (0.04 10.00 0.02 5.69) = 0.000% T QD1 LEU 63 - QG1 VAL 41 9.36 +/- 0.52 0.012% * 0.3244% (0.31 10.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 7.96 +/- 0.51 0.032% * 0.0490% (0.05 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 9.47 +/- 0.55 0.011% * 0.0942% (0.90 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 9.84 +/- 0.57 0.009% * 0.0552% (0.52 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 10.50 +/- 1.39 0.008% * 0.0552% (0.52 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG1 VAL 41 11.47 +/- 0.90 0.004% * 0.0722% (0.69 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.30 +/- 0.40 0.012% * 0.0174% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 9.01 +/- 0.71 0.015% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.43 +/- 0.40 0.003% * 0.0174% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 16.18 +/- 0.97 0.000% * 0.0388% (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 = 1.44, residual support = 9.37: QB ALA 34 - QG2 VAL 41 2.60 +/- 0.47 99.685% * 83.5789% (0.18 1.44 9.37) = 99.992% kept HG2 LYS+ 99 - QG2 VAL 41 7.95 +/- 0.40 0.190% * 1.3121% (0.20 0.02 0.02) = 0.003% QG2 THR 77 - QG2 VAL 41 11.02 +/- 0.39 0.027% * 6.2718% (0.95 0.02 0.02) = 0.002% HG2 LYS+ 38 - QG2 VAL 41 9.20 +/- 0.40 0.067% * 1.8434% (0.28 0.02 0.02) = 0.001% QB ALA 88 - QG2 VAL 41 12.45 +/- 0.61 0.015% * 4.0213% (0.61 0.02 0.02) = 0.001% QG2 THR 23 - QG2 VAL 41 11.69 +/- 0.24 0.017% * 2.9725% (0.45 0.02 0.02) = 0.001% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 2.61, residual support = 30.5: T QB LEU 98 - QG2 VAL 41 3.56 +/- 0.52 71.763% * 95.8151% (0.34 10.00 2.61 30.54) = 99.961% kept HG LEU 73 - QG2 VAL 41 4.56 +/- 0.84 27.434% * 0.0867% (0.31 1.00 0.02 0.02) = 0.035% T HB2 LEU 80 - QG2 VAL 41 11.03 +/- 0.49 0.070% * 2.2492% (0.80 10.00 0.02 0.02) = 0.002% HG12 ILE 19 - QG2 VAL 41 9.78 +/- 1.02 0.182% * 0.2803% (1.00 1.00 0.02 0.02) = 0.001% HG LEU 80 - QG2 VAL 41 10.43 +/- 1.04 0.114% * 0.2711% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 VAL 41 10.33 +/- 1.05 0.122% * 0.1929% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 41 10.67 +/- 0.67 0.091% * 0.1704% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 41 12.32 +/- 0.36 0.035% * 0.2346% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 41 10.08 +/- 0.61 0.126% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 VAL 41 14.18 +/- 0.30 0.015% * 0.2753% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 41 15.00 +/- 1.85 0.016% * 0.1817% (0.65 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 41 13.40 +/- 0.50 0.021% * 0.1367% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 15.18 +/- 1.50 0.012% * 0.0433% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 6 structures by 0.53 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 11.68 +/- 0.52 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 2.91 A violated in 20 structures by 8.77 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.3, residual support = 72.0: O HN VAL 41 - HB VAL 41 2.83 +/- 0.22 100.000% *100.0000% (0.47 4.30 71.95) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.71, residual support = 30.5: HN LEU 98 - QG1 VAL 41 3.89 +/- 0.27 90.201% * 99.4004% (0.98 2.71 30.54) = 99.995% kept HN LEU 98 - QD2 LEU 104 5.75 +/- 0.28 9.594% * 0.0394% (0.05 0.02 5.69) = 0.004% HN LEU 98 - QG2 VAL 18 10.91 +/- 0.51 0.205% * 0.5603% (0.75 0.02 0.02) = 0.001% Distance limit 3.63 A violated in 0 structures by 0.30 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.589, support = 0.02, residual support = 0.02: QD PHE 60 - HB VAL 41 11.17 +/- 0.60 57.832% * 34.1212% (0.66 0.02 0.02) = 74.311% kept QE PHE 59 - HB VAL 41 12.41 +/- 0.59 31.409% * 12.0603% (0.23 0.02 0.02) = 14.265% kept HN LYS+ 66 - HB VAL 41 15.47 +/- 0.29 8.022% * 29.5320% (0.57 0.02 0.02) = 8.922% kept HN LYS+ 81 - HB VAL 41 18.55 +/- 0.84 2.737% * 24.2865% (0.47 0.02 0.02) = 2.503% kept Distance limit 3.57 A violated in 20 structures by 6.57 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.98, residual support = 20.5: O HN VAL 42 - HA VAL 41 2.20 +/- 0.03 99.816% * 99.2288% (0.98 4.98 20.51) = 99.999% kept HN LEU 73 - HA VAL 41 6.61 +/- 0.65 0.165% * 0.3988% (0.98 0.02 0.02) = 0.001% HN ILE 19 - HA VAL 41 9.56 +/- 0.71 0.017% * 0.2468% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 13.46 +/- 0.15 0.002% * 0.1256% (0.31 0.02 0.02) = 0.000% Distance limit 2.88 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 = 5.07, residual support = 39.9: O HN VAL 43 - HA VAL 42 2.22 +/- 0.03 100.000% * 99.9072% (0.90 5.07 39.86) = 100.000% kept HN VAL 43 - HA PHE 55 17.86 +/- 0.69 0.000% * 0.0928% (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 = 0.339, support = 0.0199, residual support = 0.0199: QD2 LEU 31 - QG2 VAL 41 2.19 +/- 0.51 99.718% * 16.0745% (0.34 0.02 0.02) = 99.291% kept QG2 VAL 83 - QG2 VAL 41 7.33 +/- 0.53 0.185% * 37.7342% (0.80 0.02 0.02) = 0.432% QD1 ILE 89 - QG2 VAL 41 8.69 +/- 0.66 0.097% * 46.1912% (0.98 0.02 0.02) = 0.277% Distance limit 2.90 A violated in 1 structures by 0.07 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 = 0.712, support = 0.0195, residual support = 15.9: T HB VAL 41 - HB VAL 42 6.09 +/- 0.21 12.096% * 26.8420% (0.84 10.00 0.02 20.51) = 72.472% kept HB2 LEU 71 - HB VAL 42 4.38 +/- 0.19 82.401% * 1.3538% (0.42 1.00 0.02 4.22) = 24.902% kept HB3 PRO 52 - HB2 LYS+ 112 8.41 +/- 1.43 2.727% * 1.1905% (0.37 1.00 0.02 0.02) = 0.725% T QB LYS+ 102 - HB VAL 42 12.58 +/- 0.70 0.161% * 17.9927% (0.56 10.00 0.02 0.02) = 0.647% QB LYS+ 66 - HB VAL 42 9.47 +/- 0.41 0.858% * 2.7752% (0.87 1.00 0.02 0.02) = 0.532% HG2 PRO 93 - HB2 LYS+ 112 9.81 +/- 0.48 0.678% * 1.7026% (0.53 1.00 0.02 0.02) = 0.258% HG12 ILE 103 - HB VAL 42 10.83 +/- 0.42 0.368% * 2.4126% (0.75 1.00 0.02 0.02) = 0.198% QB LYS+ 65 - HB VAL 42 10.68 +/- 0.30 0.413% * 1.4633% (0.46 1.00 0.02 0.02) = 0.135% HG2 PRO 93 - HB VAL 42 15.06 +/- 0.65 0.052% * 2.4126% (0.75 1.00 0.02 0.02) = 0.028% QB LYS+ 66 - HB2 LYS+ 112 15.15 +/- 0.94 0.055% * 1.9585% (0.61 1.00 0.02 0.02) = 0.024% HG LEU 123 - HB VAL 42 14.79 +/- 1.20 0.063% * 1.6870% (0.53 1.00 0.02 0.02) = 0.024% HG LEU 123 - HB2 LYS+ 112 15.39 +/- 1.16 0.055% * 1.1905% (0.37 1.00 0.02 0.02) = 0.015% T HB VAL 41 - HB2 LYS+ 112 23.68 +/- 0.36 0.003% * 18.9430% (0.59 10.00 0.02 0.02) = 0.014% T QB LYS+ 102 - HB2 LYS+ 112 23.38 +/- 0.59 0.004% * 12.6979% (0.40 10.00 0.02 0.02) = 0.010% QB LYS+ 65 - HB2 LYS+ 112 15.50 +/- 0.63 0.044% * 1.0327% (0.32 1.00 0.02 0.02) = 0.010% HB3 PRO 52 - HB VAL 42 19.18 +/- 1.42 0.014% * 1.6870% (0.53 1.00 0.02 0.02) = 0.005% HG12 ILE 103 - HB2 LYS+ 112 22.52 +/- 0.47 0.004% * 1.7026% (0.53 1.00 0.02 0.02) = 0.002% HB2 LEU 71 - HB2 LYS+ 112 23.77 +/- 0.45 0.003% * 0.9554% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 3.19 A violated in 20 structures by 1.09 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 5.02, residual support = 76.4: HN VAL 42 - QG2 VAL 42 3.11 +/- 0.15 78.363% * 71.4069% (0.64 5.33 83.96) = 90.429% kept HN LEU 73 - QG2 VAL 42 4.67 +/- 1.37 20.948% * 28.2665% (0.64 2.11 4.64) = 9.569% kept HN LYS+ 106 - QG2 VAL 42 8.41 +/- 0.79 0.294% * 0.2680% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 7.41 +/- 1.23 0.394% * 0.0586% (0.14 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.01 A, kept. Peak 2585 (9.17, 0.15, 20.83 ppm): 1 chemical-shift based assignment, quality = 0.718, support = 5.14, residual support = 39.9: HN VAL 43 - QG2 VAL 42 3.70 +/- 0.33 100.000% *100.0000% (0.72 5.14 39.86) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.11 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.96, support = 3.98, residual support = 83.5: O T HA VAL 42 - QG1 VAL 42 2.46 +/- 0.27 89.937% * 91.4974% (0.97 10.00 4.00 83.96) = 99.482% kept HA THR 46 - QB ALA 47 3.76 +/- 0.06 7.842% * 5.4499% (0.44 1.00 2.62 12.67) = 0.517% HA GLN 90 - QB ALA 47 5.09 +/- 0.87 2.046% * 0.0297% (0.31 1.00 0.02 0.02) = 0.001% T HA GLN 17 - QG1 VAL 42 8.40 +/- 0.45 0.071% * 0.5550% (0.59 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 11.49 +/- 0.66 0.011% * 0.4473% (0.47 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 13.45 +/- 0.49 0.004% * 0.5180% (0.55 10.00 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.60 +/- 0.22 0.002% * 0.7902% (0.83 10.00 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 10.16 +/- 0.58 0.024% * 0.0481% (0.51 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 9.32 +/- 0.41 0.037% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 16.99 +/- 0.82 0.001% * 0.4793% (0.51 10.00 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 10.44 +/- 0.32 0.019% * 0.0254% (0.27 1.00 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 13.63 +/- 0.41 0.003% * 0.0555% (0.59 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 14.45 +/- 0.58 0.003% * 0.0343% (0.36 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 25.85 +/- 0.22 0.000% * 0.0479% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2587 (7.28, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.924, support = 1.98, residual support = 6.65: QD PHE 60 - QG1 VAL 42 3.64 +/- 0.54 86.727% * 88.9505% (0.93 2.00 6.73) = 98.859% kept QE PHE 59 - QG1 VAL 42 5.75 +/- 0.71 11.907% * 7.3953% (0.33 0.47 0.02) = 1.128% kept HN LYS+ 66 - QG1 VAL 42 7.97 +/- 0.15 0.740% * 0.7699% (0.81 0.02 0.02) = 0.007% QD PHE 60 - QB ALA 47 9.27 +/- 0.43 0.324% * 0.7682% (0.80 0.02 0.02) = 0.003% HN LYS+ 81 - QB ALA 47 9.80 +/- 0.76 0.230% * 0.5468% (0.57 0.02 0.02) = 0.002% QE PHE 59 - QB ALA 47 12.52 +/- 0.72 0.053% * 0.2715% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 42 15.38 +/- 0.60 0.014% * 0.6331% (0.66 0.02 0.02) = 0.000% HN LYS+ 66 - QB ALA 47 18.75 +/- 0.42 0.004% * 0.6648% (0.70 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 7 structures by 0.56 A, kept. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 4.12, residual support = 52.5: HN VAL 42 - QG1 VAL 42 3.65 +/- 0.09 37.525% * 70.4604% (0.77 5.40 83.96) = 60.343% kept HN LEU 73 - QG1 VAL 42 3.41 +/- 0.72 60.973% * 28.4956% (0.77 2.18 4.64) = 39.653% kept HN LYS+ 106 - QG1 VAL 42 8.34 +/- 0.36 0.337% * 0.2611% (0.77 0.02 0.02) = 0.002% HN ILE 19 - QG1 VAL 42 6.45 +/- 0.64 1.123% * 0.0571% (0.17 0.02 0.02) = 0.001% HN LEU 73 - QB ALA 47 13.01 +/- 0.47 0.019% * 0.2255% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 15.50 +/- 0.36 0.007% * 0.2255% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.77 +/- 0.25 0.006% * 0.2255% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.34 +/- 0.59 0.011% * 0.0493% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.14, residual support = 39.9: HN VAL 43 - QG1 VAL 42 2.87 +/- 0.28 99.969% * 99.3950% (0.40 5.14 39.86) = 100.000% kept HN VAL 43 - QB ALA 47 12.94 +/- 0.27 0.013% * 0.3343% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 13.54 +/- 0.40 0.010% * 0.1255% (0.13 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 14.19 +/- 0.57 0.008% * 0.1453% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.43, support = 0.0199, residual support = 0.0199: HN LEU 104 - QG1 VAL 42 7.58 +/- 0.58 99.374% * 53.6601% (0.43 0.02 0.02) = 99.459% kept HN LEU 104 - QB ALA 47 17.89 +/- 0.34 0.626% * 46.3399% (0.37 0.02 0.02) = 0.541% Distance limit 3.65 A violated in 20 structures by 3.93 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.77, residual support = 14.9: HN TRP 49 - QB ALA 47 2.48 +/- 0.17 99.849% * 95.1120% (0.29 3.77 14.88) = 99.998% kept HE22 GLN 30 - QG1 VAL 42 8.06 +/- 0.56 0.104% * 0.9081% (0.53 0.02 0.02) = 0.001% HD22 ASN 69 - QG1 VAL 42 9.39 +/- 0.68 0.044% * 1.0445% (0.61 0.02 0.02) = 0.000% HE22 GLN 30 - QB ALA 47 15.47 +/- 1.28 0.002% * 1.1856% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 15.94 +/- 0.58 0.002% * 0.3860% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 22.99 +/- 0.81 0.000% * 1.3638% (0.79 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.403, support = 2.29, residual support = 10.2: O HN ALA 47 - QB ALA 47 2.47 +/- 0.10 92.267% * 62.6327% (0.39 2.36 10.67) = 95.457% kept QD PHE 95 - QG1 VAL 42 3.83 +/- 0.35 7.698% * 35.7180% (0.70 0.75 1.47) = 4.542% kept QD PHE 95 - QB ALA 47 9.66 +/- 0.52 0.028% * 1.2436% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 12.10 +/- 0.57 0.007% * 0.4057% (0.30 0.02 0.02) = 0.000% Distance limit 3.17 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 = 2.76, residual support = 21.9: HB VAL 42 - QG1 VAL 43 5.05 +/- 0.21 8.022% * 62.8990% (0.62 1.00 4.68 39.86) = 52.619% kept HG LEU 98 - QG1 VAL 43 3.42 +/- 0.38 82.258% * 4.8078% (0.58 1.00 0.38 0.44) = 41.244% kept HB3 ASP- 44 - QG1 VAL 43 6.68 +/- 0.23 1.465% * 26.6657% (0.34 1.00 3.63 15.24) = 4.073% kept T HB3 LEU 73 - QG1 VAL 43 6.15 +/- 0.76 6.450% * 2.9936% (0.69 10.00 0.02 7.90) = 2.014% kept HG3 LYS+ 106 - QG1 VAL 43 7.83 +/- 0.82 0.717% * 0.3705% (0.85 1.00 0.02 0.02) = 0.028% QB ALA 84 - QG1 VAL 43 8.67 +/- 0.42 0.313% * 0.2994% (0.69 1.00 0.02 0.02) = 0.010% HB3 PRO 93 - QG1 VAL 43 10.56 +/- 0.45 0.097% * 0.3137% (0.72 1.00 0.02 0.02) = 0.003% HG3 LYS+ 33 - QG1 VAL 43 10.33 +/- 0.71 0.118% * 0.2376% (0.54 1.00 0.02 0.02) = 0.003% HB3 LEU 80 - QG1 VAL 43 8.74 +/- 0.50 0.316% * 0.0775% (0.18 1.00 0.02 0.02) = 0.003% HG3 LYS+ 102 - QG1 VAL 43 11.05 +/- 0.69 0.073% * 0.3137% (0.72 1.00 0.02 0.02) = 0.002% HB2 LEU 63 - QG1 VAL 43 9.92 +/- 0.49 0.139% * 0.1089% (0.25 1.00 0.02 0.02) = 0.002% HG3 LYS+ 65 - QG1 VAL 43 14.97 +/- 0.59 0.012% * 0.2691% (0.62 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG1 VAL 43 15.30 +/- 1.15 0.011% * 0.2061% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QG1 VAL 43 17.73 +/- 0.29 0.004% * 0.3398% (0.78 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 16.66 +/- 1.13 0.007% * 0.0977% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.14 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.3, support = 1.26, residual support = 7.58: T HH2 TRP 27 - QG1 VAL 43 2.21 +/- 0.60 94.581% * 44.2738% (0.31 10.00 1.16 7.58) = 93.273% kept T HZ3 TRP 27 - QG1 VAL 43 3.76 +/- 0.39 5.419% * 55.7262% (0.22 10.00 2.61 7.58) = 6.727% kept Distance limit 2.87 A violated in 0 structures by 0.03 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 5.21, residual support = 60.2: HN VAL 43 - QG1 VAL 43 2.27 +/- 0.29 100.000% *100.0000% (0.80 5.21 60.15) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2596 (8.80, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.389, support = 3.7, residual support = 15.2: HN ASP- 44 - QG2 VAL 43 2.72 +/- 0.27 94.836% * 97.7019% (0.39 3.70 15.24) = 99.985% kept HN ASN 28 - QD2 LEU 31 5.28 +/- 0.75 3.667% * 0.2468% (0.18 0.02 18.58) = 0.010% HN ASN 28 - QG2 VAL 43 7.15 +/- 0.38 0.387% * 0.8601% (0.63 0.02 0.02) = 0.004% HN ASP- 44 - QD2 LEU 31 6.16 +/- 0.49 0.937% * 0.1514% (0.11 0.02 0.02) = 0.002% HN GLU- 25 - QG2 VAL 43 9.69 +/- 0.57 0.057% * 0.4902% (0.36 0.02 0.02) = 0.000% HN GLU- 25 - QD2 LEU 31 9.01 +/- 0.65 0.088% * 0.1407% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.69 +/- 0.62 0.007% * 0.3178% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 11.60 +/- 1.25 0.021% * 0.0912% (0.07 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.24, residual support = 60.2: O HN VAL 43 - HB VAL 43 2.87 +/- 0.22 100.000% *100.0000% (0.87 4.24 60.15) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2598 (9.31, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.508, support = 1.5, residual support = 16.4: HN MET 96 - HB VAL 43 3.65 +/- 0.21 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 3.62 A violated in 1 structures by 0.09 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 13.4: T QD PHE 45 - HB3 ASP- 44 4.60 +/- 0.11 100.000% *100.0000% (0.80 10.00 0.02 13.44) = 100.000% kept Distance limit 3.71 A violated in 19 structures by 0.90 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.36, residual support = 35.0: O HN ASP- 44 - HB3 ASP- 44 3.25 +/- 0.52 99.970% * 99.1480% (0.98 3.36 34.98) = 100.000% kept HN ASN 28 - HB3 ASP- 44 13.62 +/- 0.78 0.021% * 0.2703% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB3 ASP- 44 15.70 +/- 0.88 0.009% * 0.5817% (0.97 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.18 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.11, residual support = 6.15: HA LYS+ 74 - HB2 ASP- 44 3.03 +/- 0.69 99.917% * 92.4097% (0.92 1.00 2.11 6.15) = 99.993% kept T HA MET 92 - HB2 ASP- 44 11.18 +/- 0.56 0.083% * 7.5903% (0.80 10.00 0.02 0.02) = 0.007% Distance limit 3.84 A violated in 0 structures by 0.03 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 3.02 +/- 0.26 99.980% * 99.0570% (0.98 3.03 34.98) = 100.000% kept HN ASN 28 - HB2 ASP- 44 13.39 +/- 0.45 0.014% * 0.2991% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB2 ASP- 44 15.59 +/- 0.67 0.006% * 0.6439% (0.97 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.05 A, kept. Peak 2603 (8.77, 4.29, 51.33 ppm): 4 chemical-shift based assignments, quality = 0.488, support = 3.91, residual support = 24.2: O HN PHE 45 - HA ASP- 44 2.29 +/- 0.02 81.059% * 18.8395% (0.18 4.04 13.44) = 50.050% kept O HN ASP- 44 - HA ASP- 44 2.92 +/- 0.00 18.924% * 80.5340% (0.80 3.78 34.98) = 49.949% kept HN ALA 110 - HA ASP- 44 9.47 +/- 0.27 0.016% * 0.1817% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 15.81 +/- 0.40 0.001% * 0.4449% (0.84 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.75, residual support = 0.75: HA PHE 95 - HA ASP- 44 3.06 +/- 0.30 100.000% *100.0000% (0.87 0.75 0.75) = 100.000% kept Distance limit 3.50 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 = 27.0: T HB THR 94 - HB2 PHE 45 3.46 +/- 0.27 99.399% * 98.9931% (0.65 10.00 2.96 27.01) = 100.000% kept QB SER 85 - HB2 PHE 45 10.99 +/- 0.40 0.106% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 45 10.97 +/- 0.38 0.110% * 0.1169% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 10.82 +/- 1.29 0.146% * 0.0522% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 10.05 +/- 0.29 0.183% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.65 +/- 0.49 0.030% * 0.0745% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 18.94 +/- 0.40 0.004% * 0.1413% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 16.17 +/- 0.43 0.010% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.61 +/- 0.69 0.003% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 20.86 +/- 0.42 0.002% * 0.1448% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 20.03 +/- 0.57 0.003% * 0.0866% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 19.32 +/- 0.59 0.004% * 0.0303% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.11 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 1.83, residual support = 8.7: QG2 THR 77 - HB2 PHE 45 3.43 +/- 0.34 97.442% * 94.3281% (0.45 1.84 8.70) = 99.973% kept QG2 ILE 56 - HB2 PHE 45 6.68 +/- 0.46 2.158% * 1.0280% (0.45 0.02 0.02) = 0.024% QB ALA 88 - HB2 PHE 45 9.03 +/- 0.28 0.338% * 0.3538% (0.15 0.02 0.02) = 0.001% QG2 THR 23 - HB2 PHE 45 13.20 +/- 0.64 0.036% * 2.1691% (0.95 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 13.94 +/- 0.30 0.025% * 1.4834% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 PHE 45 24.71 +/- 0.75 0.001% * 0.6376% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.06 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 9.79: T QG2 ILE 89 - HB2 PHE 45 2.74 +/- 0.21 99.841% * 99.8023% (1.00 10.00 0.75 9.79) = 100.000% kept QG1 VAL 83 - HB2 PHE 45 8.21 +/- 0.34 0.154% * 0.1510% (0.57 1.00 0.02 3.50) = 0.000% QD1 LEU 104 - HB2 PHE 45 15.02 +/- 0.52 0.004% * 0.0467% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 8.7: QG2 THR 77 - HB3 PHE 45 2.22 +/- 0.30 99.818% * 96.7442% (0.87 2.25 8.70) = 99.999% kept QB ALA 88 - HB3 PHE 45 8.90 +/- 0.30 0.030% * 0.9826% (0.99 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 PHE 45 7.03 +/- 0.76 0.149% * 0.1962% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 15.09 +/- 0.67 0.001% * 0.3721% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 14.93 +/- 0.45 0.001% * 0.3060% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 20.93 +/- 0.50 0.000% * 0.6413% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 24.65 +/- 0.41 0.000% * 0.7576% (0.76 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2609 (0.64, 2.42, 39.30 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.75, residual support = 9.79: T QG2 ILE 89 - HB3 PHE 45 2.29 +/- 0.28 100.000% *100.0000% (0.69 10.00 0.75 9.79) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.92, residual support = 77.1: O QD PHE 45 - HB2 PHE 45 2.63 +/- 0.06 99.996% * 98.4757% (0.65 3.92 77.06) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 15.54 +/- 0.50 0.002% * 0.6967% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 20.50 +/- 1.25 0.000% * 0.6739% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 20.01 +/- 1.35 0.001% * 0.1537% (0.20 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2611 (8.75, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.67, residual support = 77.1: O HN PHE 45 - HB2 PHE 45 2.46 +/- 0.08 99.537% * 98.9644% (0.73 3.67 77.06) = 99.999% kept HN ASP- 44 - HB2 PHE 45 6.20 +/- 0.17 0.392% * 0.1653% (0.22 0.02 13.44) = 0.001% HN ALA 110 - HB2 PHE 45 8.38 +/- 0.38 0.070% * 0.6852% (0.92 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PHE 45 15.77 +/- 0.49 0.001% * 0.1851% (0.25 0.02 0.02) = 0.000% Distance limit 3.39 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 = 77.1: O QD PHE 45 - HB3 PHE 45 2.34 +/- 0.15 99.999% * 98.7042% (0.65 4.62 77.06) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 17.08 +/- 0.51 0.001% * 0.5923% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 22.01 +/- 1.25 0.000% * 0.5729% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 20.13 +/- 1.46 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2613 (8.75, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 77.1: O HN PHE 45 - HB3 PHE 45 3.62 +/- 0.05 97.147% * 99.0486% (0.73 4.00 77.06) = 99.994% kept HN ASP- 44 - HB3 PHE 45 6.63 +/- 0.09 2.571% * 0.1518% (0.22 0.02 13.44) = 0.004% HN ALA 110 - HB3 PHE 45 9.74 +/- 0.31 0.259% * 0.6295% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 14.61 +/- 0.58 0.023% * 0.1701% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 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 2.19 +/- 0.31 100.000% *100.0000% (0.41 1.23 3.96) = 100.000% kept Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2615 (8.48, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.39, residual support = 34.5: HN THR 46 - QG2 THR 46 2.30 +/- 0.16 99.656% * 97.6986% (0.76 3.39 34.52) = 99.998% kept HN LYS+ 74 - QG2 THR 46 6.39 +/- 0.48 0.247% * 0.7550% (1.00 0.02 0.02) = 0.002% HN MET 92 - QG2 THR 46 8.20 +/- 1.31 0.094% * 0.4274% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 46 14.13 +/- 0.48 0.002% * 0.4884% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 22.25 +/- 3.37 0.000% * 0.6306% (0.84 0.02 0.02) = 0.000% Distance limit 2.94 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 3.45 +/- 0.39 99.384% * 97.9504% (0.25 3.20 12.67) = 99.987% kept QD PHE 95 - QG2 THR 46 8.48 +/- 0.53 0.616% * 2.0496% (0.84 0.02 0.02) = 0.013% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.303, support = 0.836, residual support = 0.639: QB CYS 50 - QG2 THR 46 4.65 +/- 1.10 44.197% * 75.2116% (0.31 0.99 0.79) = 80.580% kept QE LYS+ 74 - QG2 THR 46 4.32 +/- 1.02 55.333% * 14.4415% (0.28 0.21 0.02) = 19.371% kept HB2 PHE 72 - QG2 THR 46 10.39 +/- 0.89 0.367% * 4.9260% (1.00 0.02 0.02) = 0.044% HA ALA 64 - QG2 THR 46 12.87 +/- 0.46 0.095% * 2.0296% (0.41 0.02 0.02) = 0.005% HB3 ASN 69 - QG2 THR 46 19.66 +/- 0.37 0.008% * 3.3912% (0.69 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 7 structures by 0.51 A, kept. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 9.71: O HN SER 48 - HA SER 48 2.73 +/- 0.04 99.996% * 99.4917% (0.49 2.61 9.71) = 100.000% kept HN SER 48 - HB2 SER 82 15.36 +/- 1.17 0.003% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 25.18 +/- 0.54 0.000% * 0.1735% (0.11 0.02 0.02) = 0.000% Distance limit 3.57 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 = 9.71: O HN SER 48 - QB SER 48 2.37 +/- 0.16 99.996% * 99.6158% (0.95 2.61 9.71) = 100.000% kept HN SER 48 - QB SER 85 13.34 +/- 0.88 0.003% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 22.44 +/- 0.57 0.000% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2621 (6.63, 3.69, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.89, support = 4.05, residual support = 72.2: O HN TRP 49 - HB2 TRP 49 3.57 +/- 0.13 63.589% * 87.7679% (0.95 4.10 77.46) = 92.894% kept HN CYS 50 - HB2 TRP 49 3.95 +/- 0.64 36.410% * 11.7251% (0.15 3.36 3.49) = 7.106% kept HE22 GLN 30 - HB2 TRP 49 23.60 +/- 1.57 0.001% * 0.4175% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 31.79 +/- 1.32 0.000% * 0.0895% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 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 = 3.73, residual support = 77.5: O HD1 TRP 49 - HB2 TRP 49 3.80 +/- 0.21 99.983% * 98.3699% (0.80 3.73 77.46) = 100.000% kept HD2 HIS 22 - HB2 TRP 49 18.01 +/- 1.72 0.010% * 0.6088% (0.92 0.02 0.02) = 0.000% HN THR 23 - HB2 TRP 49 19.97 +/- 0.54 0.005% * 0.1018% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB2 TRP 49 26.55 +/- 1.14 0.001% * 0.2957% (0.45 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 TRP 49 31.82 +/- 1.33 0.000% * 0.6239% (0.95 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.45 A, kept. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.778, support = 4.09, residual support = 76.1: O HN TRP 49 - HB3 TRP 49 3.06 +/- 0.30 87.341% * 87.7487% (0.79 4.10 77.46) = 98.097% kept HN CYS 50 - HB3 TRP 49 4.34 +/- 0.39 12.658% * 11.7444% (0.13 3.37 3.49) = 1.903% kept HE22 GLN 30 - HB3 TRP 49 23.52 +/- 1.65 0.000% * 0.4174% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 32.40 +/- 1.08 0.000% * 0.0895% (0.17 0.02 0.02) = 0.000% Distance limit 3.60 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 = 3.73, residual support = 77.5: O HD1 TRP 49 - HB3 TRP 49 2.89 +/- 0.31 99.995% * 98.3699% (0.67 3.73 77.46) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 17.53 +/- 1.67 0.003% * 0.6088% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 19.42 +/- 0.66 0.001% * 0.1018% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 27.18 +/- 0.89 0.000% * 0.2957% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 31.88 +/- 1.14 0.000% * 0.6239% (0.79 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.03 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 0.0199, residual support = 0.0199: HB2 PRO 52 - HB3 TRP 49 10.79 +/- 1.28 97.170% * 45.9163% (0.72 0.02 0.02) = 98.595% kept HB2 ASP- 62 - HB3 TRP 49 23.26 +/- 0.96 1.072% * 45.9163% (0.72 0.02 0.02) = 1.088% kept HG2 MET 96 - HB3 TRP 49 21.77 +/- 0.38 1.758% * 8.1674% (0.13 0.02 0.02) = 0.317% Distance limit 3.74 A violated in 20 structures by 7.03 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.473, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.56 +/- 0.33 53.205% * 16.1708% (0.47 0.02 0.02) = 54.229% kept QG GLU- 79 - HB3 TRP 49 13.78 +/- 1.36 33.179% * 13.9029% (0.41 0.02 0.02) = 29.076% kept QE LYS+ 112 - HB3 TRP 49 17.29 +/- 1.11 8.523% * 16.1708% (0.47 0.02 0.02) = 8.688% kept HB VAL 107 - HB3 TRP 49 19.17 +/- 0.58 4.283% * 27.0190% (0.79 0.02 0.02) = 7.295% kept QG GLN 32 - HB3 TRP 49 28.01 +/- 1.14 0.430% * 22.8711% (0.67 0.02 0.02) = 0.621% HG2 GLU- 29 - HB3 TRP 49 28.54 +/- 0.91 0.379% * 3.8655% (0.11 0.02 0.02) = 0.092% Distance limit 3.80 A violated in 20 structures by 7.45 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.65, residual support = 7.26: QB ALA 47 - QB CYS 50 3.37 +/- 0.36 99.790% * 98.8332% (0.65 3.65 7.26) = 99.999% kept QB ALA 64 - QB CYS 50 12.40 +/- 1.15 0.065% * 0.5408% (0.65 0.02 0.02) = 0.000% QG1 VAL 42 - QB CYS 50 11.64 +/- 0.67 0.077% * 0.4399% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 112 - QB CYS 50 11.77 +/- 1.14 0.067% * 0.1861% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.10 A, kept. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 5.99: T HB2 CYS 53 - QB CYS 50 2.26 +/- 0.50 96.238% * 99.5977% (1.00 10.00 1.50 5.99) = 99.996% kept HD3 PRO 52 - QB CYS 50 5.03 +/- 0.78 3.721% * 0.0966% (0.73 1.00 0.02 0.02) = 0.004% HD2 PRO 58 - QB CYS 50 9.11 +/- 0.58 0.037% * 0.0648% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 83 - QB CYS 50 15.27 +/- 0.57 0.002% * 0.0547% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 20.36 +/- 1.18 0.000% * 0.1066% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 17.03 +/- 0.89 0.001% * 0.0296% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 25.08 +/- 0.57 0.000% * 0.0500% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.01 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.785, support = 1.66, residual support = 6.88: O HN CYS 50 - QB CYS 50 2.90 +/- 0.19 91.648% * 43.9195% (0.80 1.57 7.27) = 89.654% kept HN TRP 49 - QB CYS 50 4.41 +/- 0.25 8.344% * 55.6684% (0.65 2.47 3.49) = 10.346% kept HN VAL 83 - QB CYS 50 14.75 +/- 0.84 0.006% * 0.2381% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 16.68 +/- 1.62 0.003% * 0.1740% (0.25 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2630 (3.94, 4.27, 48.66 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 2.81, residual support = 9.83: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.993% * 97.0144% (0.87 10.00 2.81 9.83) = 100.000% kept T QB SER 48 - HA1 GLY 51 9.02 +/- 0.73 0.006% * 1.1159% (1.00 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 18.83 +/- 0.74 0.000% * 0.6784% (0.61 10.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 14.36 +/- 0.70 0.000% * 0.1079% (0.97 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 20.03 +/- 1.20 0.000% * 0.7235% (0.65 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 16.76 +/- 0.80 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 24.92 +/- 0.57 0.000% * 0.1058% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 23.67 +/- 1.19 0.000% * 0.0633% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 26.15 +/- 0.53 0.000% * 0.1032% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 26.36 +/- 1.40 0.000% * 0.0724% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2631 (3.34, 2.63, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.956, support = 1.96, residual support = 18.2: QB PHE 55 - HB2 PRO 52 4.40 +/- 0.37 60.796% * 12.2202% (0.92 0.75 0.72) = 48.715% kept HB3 CYS 53 - HB2 PRO 52 6.24 +/- 0.67 6.682% * 77.7606% (0.99 4.44 52.15) = 34.069% kept HD3 PRO 93 - HB2 PRO 52 5.88 +/- 2.10 30.748% * 8.5214% (0.98 0.49 0.21) = 17.181% kept HD2 ARG+ 54 - HB2 PRO 52 8.93 +/- 0.97 1.392% * 0.3412% (0.97 0.02 0.02) = 0.031% HB2 PHE 59 - HB2 PRO 52 11.23 +/- 1.02 0.203% * 0.2429% (0.69 0.02 0.02) = 0.003% HD3 PRO 93 - HG2 MET 96 14.32 +/- 0.48 0.051% * 0.1018% (0.29 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 96 13.69 +/- 0.34 0.066% * 0.0713% (0.20 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 15.90 +/- 0.80 0.027% * 0.1030% (0.29 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 16.86 +/- 0.62 0.018% * 0.0959% (0.27 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 18.11 +/- 1.00 0.011% * 0.1002% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 24.61 +/- 1.77 0.002% * 0.3412% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 22.25 +/- 0.98 0.004% * 0.1002% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.22 A, kept. Peak 2632 (3.31, 1.84, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.413, support = 1.05, residual support = 6.64: T HD3 PRO 93 - HB3 PRO 52 5.15 +/- 1.61 36.029% * 53.8759% (0.41 10.00 0.49 0.21) = 68.747% kept QB PHE 55 - HB3 PRO 52 4.27 +/- 0.47 52.155% * 10.3009% (0.53 1.00 0.73 0.72) = 19.027% kept HB3 CYS 53 - HB3 PRO 52 5.52 +/- 0.47 10.878% * 31.6632% (0.25 1.00 4.74 52.15) = 12.199% kept T HD2 ARG+ 54 - HB3 PRO 52 9.04 +/- 0.83 0.618% * 1.0596% (0.20 10.00 0.02 0.02) = 0.023% HB2 PHE 59 - HB3 PRO 52 10.42 +/- 1.12 0.255% * 0.4287% (0.80 1.00 0.02 0.02) = 0.004% T HD3 PRO 68 - HB3 PRO 52 23.83 +/- 1.12 0.002% * 2.4005% (0.45 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - QB LYS+ 81 14.76 +/- 1.06 0.031% * 0.0253% (0.05 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 21.48 +/- 1.36 0.003% * 0.1215% (0.02 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 15.87 +/- 1.27 0.019% * 0.0153% (0.03 1.00 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 19.54 +/- 0.99 0.005% * 0.0323% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 21.33 +/- 0.90 0.003% * 0.0492% (0.09 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 27.46 +/- 0.86 0.001% * 0.0275% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.13 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.273, support = 0.106, residual support = 0.0194: QB ALA 110 - HB2 PRO 52 3.51 +/- 1.28 95.773% * 1.6067% (0.28 0.02 0.02) = 79.911% kept HG2 LYS+ 102 - HG2 MET 96 11.29 +/- 1.21 0.752% * 44.1724% (0.29 0.52 0.02) = 17.247% kept HG LEU 40 - HG2 MET 96 9.57 +/- 1.03 1.274% * 1.4179% (0.25 0.02 0.02) = 0.938% HB3 LEU 115 - HB2 PRO 52 10.96 +/- 1.13 0.212% * 4.8268% (0.84 0.02 0.02) = 0.531% HG LEU 73 - HG2 MET 96 10.59 +/- 0.81 0.508% * 1.6382% (0.28 0.02 0.02) = 0.432% HG LEU 115 - HB2 PRO 52 11.10 +/- 0.90 0.271% * 1.6067% (0.28 0.02 0.02) = 0.226% QB ALA 61 - HB2 PRO 52 12.85 +/- 0.84 0.129% * 2.8128% (0.49 0.02 0.02) = 0.189% HB3 LEU 115 - HG2 MET 96 13.79 +/- 1.20 0.129% * 1.4179% (0.25 0.02 0.02) = 0.095% HG LEU 80 - HG2 MET 96 13.28 +/- 1.28 0.218% * 0.5239% (0.09 0.02 0.02) = 0.059% HB3 LEU 67 - HG2 MET 96 15.14 +/- 1.94 0.102% * 1.0982% (0.19 0.02 0.02) = 0.058% HG LEU 67 - HG2 MET 96 15.32 +/- 1.38 0.091% * 1.2327% (0.21 0.02 0.02) = 0.058% QB ALA 110 - HG2 MET 96 12.51 +/- 0.52 0.235% * 0.4720% (0.08 0.02 0.02) = 0.058% QG LYS+ 66 - HB2 PRO 52 18.63 +/- 0.73 0.017% * 4.8268% (0.84 0.02 0.02) = 0.044% QB ALA 61 - HG2 MET 96 14.90 +/- 0.44 0.076% * 0.8263% (0.14 0.02 0.02) = 0.033% QG LYS+ 66 - HG2 MET 96 16.56 +/- 0.61 0.039% * 1.4179% (0.25 0.02 0.02) = 0.029% QB ALA 120 - HB2 PRO 52 17.10 +/- 0.72 0.024% * 1.6067% (0.28 0.02 0.02) = 0.020% QB ALA 120 - HG2 MET 96 15.57 +/- 0.56 0.051% * 0.4720% (0.08 0.02 0.02) = 0.013% HG LEU 73 - HB2 PRO 52 21.51 +/- 1.96 0.004% * 5.5769% (0.97 0.02 0.02) = 0.012% HG LEU 115 - HG2 MET 96 15.56 +/- 0.92 0.045% * 0.4720% (0.08 0.02 0.02) = 0.011% HG LEU 67 - HB2 PRO 52 23.46 +/- 1.42 0.003% * 4.1962% (0.73 0.02 0.02) = 0.007% HG LEU 40 - HB2 PRO 52 23.58 +/- 1.62 0.003% * 4.8268% (0.84 0.02 0.02) = 0.007% HB3 LEU 67 - HB2 PRO 52 23.21 +/- 1.24 0.003% * 3.7383% (0.65 0.02 0.02) = 0.007% HG12 ILE 19 - HG2 MET 96 17.04 +/- 0.66 0.030% * 0.3779% (0.07 0.02 0.02) = 0.006% HG LEU 80 - HB2 PRO 52 20.82 +/- 1.95 0.006% * 1.7836% (0.31 0.02 0.02) = 0.005% HG2 LYS+ 102 - HB2 PRO 52 28.77 +/- 2.20 0.001% * 5.7659% (1.00 0.02 0.02) = 0.003% HG12 ILE 19 - HB2 PRO 52 23.77 +/- 1.88 0.003% * 1.2865% (0.22 0.02 0.02) = 0.002% Distance limit 3.06 A violated in 4 structures by 0.63 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 = 0.645, support = 0.0194, residual support = 0.167: HB3 PRO 93 - HD2 PRO 52 7.30 +/- 1.28 83.305% * 5.3763% (0.65 1.00 0.02 0.21) = 77.664% kept HG2 LYS+ 111 - HD2 PRO 52 11.93 +/- 1.27 7.367% * 6.9417% (0.84 1.00 0.02 0.02) = 8.868% kept HB3 ASP- 44 - HD2 PRO 52 12.89 +/- 1.53 2.973% * 8.1462% (0.98 1.00 0.02 0.02) = 4.200% kept T QB ALA 88 - HD2 PRO 52 14.77 +/- 1.01 1.309% * 14.5547% (0.18 10.00 0.02 0.02) = 3.303% kept QB ALA 84 - HD2 PRO 52 12.63 +/- 1.41 3.190% * 5.7087% (0.69 1.00 0.02 0.02) = 3.158% kept HB2 LEU 63 - HD2 PRO 52 16.74 +/- 0.97 0.640% * 8.3107% (1.00 1.00 0.02 0.02) = 0.923% HB3 LEU 80 - HD2 PRO 52 16.81 +/- 1.60 0.630% * 8.1462% (0.98 1.00 0.02 0.02) = 0.890% T HG3 LYS+ 106 - HD2 PRO 52 19.11 +/- 0.92 0.296% * 12.8231% (0.15 10.00 0.02 0.02) = 0.658% HG LEU 98 - HD2 PRO 52 21.62 +/- 1.19 0.136% * 6.6547% (0.80 1.00 0.02 0.02) = 0.157% QB ALA 124 - HD2 PRO 52 24.96 +/- 0.86 0.065% * 7.4533% (0.90 1.00 0.02 0.02) = 0.084% HB2 LEU 31 - HD2 PRO 52 25.35 +/- 1.55 0.053% * 7.4533% (0.90 1.00 0.02 0.02) = 0.069% HG2 LYS+ 99 - HD2 PRO 52 28.75 +/- 1.22 0.026% * 4.7052% (0.57 1.00 0.02 0.02) = 0.021% HG2 LYS+ 38 - HD2 PRO 52 33.78 +/- 1.24 0.010% * 3.7260% (0.45 1.00 0.02 0.02) = 0.007% Distance limit 3.51 A violated in 20 structures by 3.56 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.72, residual support = 211.8: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.996% * 97.1447% (0.80 10.00 7.72 211.84) = 100.000% kept T HA SER 48 - HD3 PRO 52 9.57 +/- 0.63 0.004% * 1.2025% (0.99 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 23.18 +/- 1.98 0.000% * 0.8810% (0.73 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 18.29 +/- 1.64 0.000% * 0.1171% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 20.04 +/- 1.50 0.000% * 0.0785% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 17.62 +/- 0.56 0.000% * 0.0240% (0.20 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 26.51 +/- 1.27 0.000% * 0.2401% (0.20 10.00 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 18.85 +/- 1.74 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 23.50 +/- 1.16 0.000% * 0.0270% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 31.11 +/- 1.56 0.000% * 0.1148% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 29.93 +/- 1.48 0.000% * 0.0736% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 26.29 +/- 1.39 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 32.21 +/- 1.41 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 = 7.72, residual support = 211.8: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.589% * 98.5557% (0.87 10.00 7.72 211.84) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 4.51 +/- 0.44 0.410% * 0.0426% (0.38 1.00 0.02 52.15) = 0.000% HA ILE 89 - HD2 PRO 52 13.14 +/- 1.31 0.001% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HD2 PRO 52 21.83 +/- 1.74 0.000% * 1.0488% (0.92 10.00 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 16.47 +/- 0.67 0.000% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 26.18 +/- 1.58 0.000% * 0.0910% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 26.98 +/- 1.53 0.000% * 0.0735% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 27.62 +/- 1.28 0.000% * 0.0689% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 30.77 +/- 1.24 0.000% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2637 (4.28, 3.84, 51.93 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.95, residual support = 15.8: O HA1 GLY 51 - HD3 PRO 52 2.45 +/- 0.21 99.975% * 86.5242% (0.76 1.00 3.95 15.82) = 100.000% kept HB THR 77 - HD3 PRO 52 12.48 +/- 1.55 0.009% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 11.64 +/- 0.81 0.011% * 0.2571% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 14.69 +/- 1.22 0.003% * 0.4790% (0.84 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 24.55 +/- 1.28 0.000% * 5.5343% (0.97 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 18.23 +/- 1.60 0.001% * 0.5294% (0.92 1.00 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 19.47 +/- 1.87 0.001% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 30.42 +/- 1.09 0.000% * 4.9743% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 22.71 +/- 1.74 0.000% * 0.1004% (0.18 1.00 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 35.75 +/- 3.83 0.000% * 0.4592% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 34.14 +/- 2.35 0.000% * 0.1135% (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 2638 (4.29, 3.98, 51.93 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 5.5, residual support = 15.8: O HA1 GLY 51 - HD2 PRO 52 3.26 +/- 0.23 99.870% * 76.8279% (0.34 1.00 5.50 15.82) = 99.998% kept HB THR 77 - HD2 PRO 52 11.30 +/- 1.31 0.085% * 0.7908% (0.97 1.00 0.02 0.02) = 0.001% T HA SER 85 - HD2 PRO 52 18.45 +/- 1.55 0.004% * 7.9083% (0.97 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HD2 PRO 52 13.12 +/- 1.24 0.031% * 0.8122% (0.99 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 23.26 +/- 1.12 0.001% * 7.3491% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 16.98 +/- 1.54 0.007% * 0.4311% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 28.91 +/- 1.17 0.000% * 3.6739% (0.45 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 21.51 +/- 1.48 0.001% * 0.4311% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 27.61 +/- 2.35 0.000% * 0.3674% (0.45 1.00 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 34.32 +/- 3.91 0.000% * 0.8176% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 24.56 +/- 0.92 0.001% * 0.1264% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 32.69 +/- 2.44 0.000% * 0.4639% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.02 A, kept. Peak 2639 (2.33, 3.84, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 211.8: O HG2 PRO 52 - HD3 PRO 52 2.82 +/- 0.22 98.913% * 98.9770% (0.90 6.60 211.84) = 99.999% kept HG2 MET 92 - HD3 PRO 52 7.29 +/- 1.73 1.065% * 0.1256% (0.38 0.02 0.02) = 0.001% QG GLU- 114 - HD3 PRO 52 12.59 +/- 0.99 0.015% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 15.11 +/- 0.44 0.005% * 0.1141% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 17.50 +/- 1.68 0.002% * 0.1760% (0.53 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 30.00 +/- 1.60 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 35.74 +/- 1.64 0.000% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 3.23 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 = 211.8: O HG3 PRO 52 - HD3 PRO 52 2.39 +/- 0.22 99.838% * 98.1960% (0.97 1.00 6.60 211.84) = 99.999% kept T HB2 PRO 93 - HD3 PRO 52 8.17 +/- 1.51 0.157% * 0.6105% (0.20 10.00 0.02 0.21) = 0.001% HG2 PRO 58 - HD3 PRO 52 13.02 +/- 0.44 0.005% * 0.2977% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 28.66 +/- 2.30 0.000% * 0.2848% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 24.42 +/- 1.67 0.000% * 0.0769% (0.25 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 35.18 +/- 4.30 0.000% * 0.2767% (0.90 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 29.08 +/- 1.05 0.000% * 0.1623% (0.53 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 28.06 +/- 1.43 0.000% * 0.0952% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 6.76, residual support = 211.8: O HB3 PRO 52 - HD3 PRO 52 4.01 +/- 0.24 95.874% * 95.8779% (0.57 6.76 211.84) = 99.984% kept HG2 ARG+ 54 - HD3 PRO 52 7.49 +/- 0.64 2.551% * 0.4741% (0.95 0.02 0.02) = 0.013% HB ILE 56 - HD3 PRO 52 8.35 +/- 0.78 1.412% * 0.1250% (0.25 0.02 0.02) = 0.002% HB3 GLN 90 - HD3 PRO 52 13.11 +/- 1.90 0.106% * 0.3831% (0.76 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 16.01 +/- 1.13 0.026% * 0.3242% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 17.92 +/- 2.02 0.015% * 0.3443% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 21.40 +/- 0.94 0.004% * 0.4627% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.57 +/- 1.39 0.002% * 0.4837% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 24.57 +/- 0.81 0.002% * 0.2838% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 27.04 +/- 1.26 0.001% * 0.4187% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 28.73 +/- 1.94 0.001% * 0.4913% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 23.97 +/- 1.46 0.002% * 0.1547% (0.31 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 24.81 +/- 1.28 0.002% * 0.0992% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 34.15 +/- 1.13 0.000% * 0.0773% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.21 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.08, residual support = 52.2: HN CYS 53 - HD3 PRO 52 3.66 +/- 0.01 99.990% * 99.3000% (0.61 6.08 52.15) = 100.000% kept HN LEU 80 - HD3 PRO 52 18.14 +/- 2.13 0.009% * 0.2020% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 25.69 +/- 1.55 0.001% * 0.3483% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 29.03 +/- 1.38 0.000% * 0.1497% (0.28 0.02 0.02) = 0.000% Distance limit 4.03 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 = 15.8: HN GLY 51 - HD3 PRO 52 2.72 +/- 0.67 99.995% * 99.5263% (0.92 3.95 15.82) = 100.000% kept HN VAL 107 - HD3 PRO 52 15.81 +/- 1.08 0.005% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2644 (7.85, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 0.626, support = 0.02, residual support = 0.135: HN ARG+ 54 - HD2 PRO 52 4.43 +/- 0.19 85.869% * 16.5352% (0.61 0.02 0.02) = 83.543% kept HN PHE 55 - HD2 PRO 52 6.02 +/- 0.13 14.068% * 19.7962% (0.73 0.02 0.72) = 16.386% kept HN ASP- 62 - HD2 PRO 52 16.13 +/- 0.83 0.039% * 25.1660% (0.92 0.02 0.02) = 0.058% HN ALA 88 - HD2 PRO 52 18.14 +/- 1.35 0.020% * 6.7978% (0.25 0.02 0.02) = 0.008% HN LEU 31 - HD2 PRO 52 24.73 +/- 1.63 0.003% * 26.3097% (0.97 0.02 0.02) = 0.005% HN LYS+ 38 - HD2 PRO 52 31.93 +/- 1.29 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 17 structures by 0.77 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 = 52.2: HN CYS 53 - HD2 PRO 52 2.27 +/- 0.02 99.999% * 99.4077% (0.61 7.20 52.15) = 100.000% kept HN LEU 80 - HD2 PRO 52 16.73 +/- 2.09 0.001% * 0.1710% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 24.11 +/- 1.62 0.000% * 0.2947% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 27.41 +/- 1.46 0.000% * 0.1267% (0.28 0.02 0.02) = 0.000% Distance limit 3.85 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 = 5.99: QB CYS 50 - HB3 CYS 53 2.23 +/- 0.59 99.201% * 96.8478% (0.92 1.50 5.99) = 99.989% kept QE LYS+ 74 - HB3 CYS 53 7.87 +/- 2.02 0.776% * 1.3233% (0.95 0.02 0.02) = 0.011% HB3 ASP- 78 - HB3 CYS 53 11.91 +/- 1.01 0.015% * 0.7920% (0.57 0.02 0.02) = 0.000% HB2 PHE 72 - HB3 CYS 53 15.41 +/- 2.24 0.008% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 25.70 +/- 1.35 0.000% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.80, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 5.99: T QB CYS 50 - HB2 CYS 53 2.26 +/- 0.50 99.641% * 99.6254% (0.92 10.00 1.50 5.99) = 100.000% kept QE LYS+ 74 - HB2 CYS 53 7.87 +/- 1.63 0.343% * 0.1291% (0.90 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYS 53 15.44 +/- 1.87 0.005% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 CYS 53 12.11 +/- 0.85 0.012% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 25.81 +/- 1.07 0.000% * 0.1389% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 2650 (1.26, 4.17, 63.73 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 2.62 +/- 0.87 99.583% * 41.1882% (0.95 10.00 0.02 0.02) = 99.963% kept QB ALA 91 - HA CYS 53 8.95 +/- 0.41 0.352% * 3.9049% (0.90 1.00 0.02 0.02) = 0.033% HG2 LYS+ 74 - HA CYS 53 9.95 +/- 1.65 0.055% * 1.4852% (0.34 1.00 0.02 0.02) = 0.002% T HG13 ILE 19 - HA CYS 53 18.89 +/- 1.51 0.002% * 24.6510% (0.57 10.00 0.02 0.02) = 0.001% T HG LEU 71 - HA CYS 53 21.01 +/- 1.32 0.001% * 13.4389% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA CYS 53 18.83 +/- 1.02 0.002% * 3.4865% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA CYS 53 19.46 +/- 0.96 0.002% * 3.9049% (0.90 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA CYS 53 18.05 +/- 1.15 0.002% * 1.9521% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 24.46 +/- 1.13 0.001% * 1.6341% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 30.34 +/- 1.17 0.000% * 4.3541% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 3 structures by 0.20 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 = 4.79, residual support = 43.5: O HN CYS 53 - HA CYS 53 2.72 +/- 0.03 99.997% * 99.1124% (0.61 4.79 43.51) = 100.000% kept HN LEU 80 - HA CYS 53 16.35 +/- 1.55 0.002% * 0.2562% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 22.31 +/- 1.33 0.000% * 0.4416% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 23.89 +/- 1.29 0.000% * 0.1898% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.10, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.92, residual support = 43.5: O HN CYS 53 - HB2 CYS 53 2.77 +/- 0.36 99.994% * 99.1355% (0.61 4.92 43.51) = 100.000% kept HN LEU 80 - HB2 CYS 53 14.91 +/- 1.33 0.006% * 0.2495% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 21.22 +/- 1.01 0.001% * 0.4301% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 24.15 +/- 1.01 0.000% * 0.1849% (0.28 0.02 0.02) = 0.000% Distance limit 3.93 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 = 29.0: HN ARG+ 54 - HB2 CYS 53 3.17 +/- 0.20 94.308% * 98.9348% (0.97 5.23 28.98) = 99.993% kept HN PHE 55 - HB2 CYS 53 5.12 +/- 0.08 5.665% * 0.1210% (0.31 0.02 0.02) = 0.007% HN ASP- 62 - HB2 CYS 53 12.80 +/- 1.11 0.026% * 0.3708% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 21.67 +/- 1.07 0.001% * 0.3515% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 28.80 +/- 0.86 0.000% * 0.2219% (0.57 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2654 (7.87, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.07, residual support = 29.0: HN ARG+ 54 - HB3 CYS 53 3.92 +/- 0.33 99.893% * 99.1257% (0.87 5.07 28.98) = 100.000% kept HN ASP- 62 - HB3 CYS 53 13.10 +/- 1.28 0.102% * 0.2372% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 21.30 +/- 1.51 0.005% * 0.2021% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 28.43 +/- 1.27 0.001% * 0.4350% (0.97 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.09 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.76, residual support = 160.9: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.87 +/- 0.18 90.978% * 99.8484% (0.87 10.00 4.76 160.93) = 99.998% kept QB ALA 57 - HD2 ARG+ 54 5.08 +/- 1.49 9.018% * 0.0228% (0.20 1.00 0.02 0.02) = 0.002% HD3 LYS+ 111 - HD2 ARG+ 54 16.84 +/- 1.68 0.004% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 24.28 +/- 1.19 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 25.91 +/- 1.90 0.000% * 0.0516% (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 2656 (3.35, 3.25, 43.59 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.6, residual support = 160.9: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.928% * 99.6886% (0.87 10.00 3.60 160.93) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.83 +/- 0.84 0.057% * 0.0559% (0.49 1.00 0.02 2.18) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 8.19 +/- 0.61 0.011% * 0.0920% (0.80 1.00 0.02 28.98) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 10.78 +/- 1.48 0.003% * 0.0697% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 12.15 +/- 1.29 0.001% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 22.85 +/- 2.10 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 = 3.6, residual support = 160.9: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.9131% (1.00 10.00 3.60 160.93) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 20.41 +/- 2.01 0.000% * 0.0869% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2658 (1.61, 3.25, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.74, residual support = 160.9: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.70 +/- 0.28 88.705% * 99.8484% (0.87 10.00 3.74 160.93) = 99.997% kept QB ALA 57 - HD3 ARG+ 54 5.05 +/- 1.57 11.292% * 0.0228% (0.20 1.00 0.02 0.02) = 0.003% HD3 LYS+ 111 - HD3 ARG+ 54 17.52 +/- 1.85 0.002% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 24.60 +/- 1.21 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 25.43 +/- 2.19 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2659 (1.88, 3.25, 43.59 ppm): 13 chemical-shift based assignments, quality = 0.487, support = 3.89, residual support = 160.9: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.50 +/- 0.27 99.900% * 97.6350% (0.49 10.00 3.89 160.93) = 100.000% kept HB ILE 56 - HD3 ARG+ 54 9.31 +/- 0.85 0.052% * 0.1988% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 9.96 +/- 1.44 0.035% * 0.0825% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 13.75 +/- 2.40 0.010% * 0.1217% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 19.02 +/- 1.08 0.001% * 0.1675% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 19.36 +/- 1.34 0.001% * 0.1457% (0.73 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 24.97 +/- 2.30 0.000% * 0.8246% (0.41 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 21.02 +/- 1.47 0.000% * 0.1606% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 23.72 +/- 2.31 0.000% * 0.1533% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 22.55 +/- 1.41 0.000% * 0.1055% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 25.20 +/- 2.02 0.000% * 0.1298% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 27.41 +/- 1.52 0.000% * 0.0899% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 33.31 +/- 2.05 0.000% * 0.1852% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 160.9: O HB2 ARG+ 54 - HD3 ARG+ 54 3.25 +/- 0.34 99.776% * 95.5824% (0.73 4.05 160.93) = 99.999% kept HB2 PRO 93 - HD3 ARG+ 54 10.23 +/- 1.52 0.193% * 0.2672% (0.41 0.02 0.02) = 0.001% HB ILE 119 - HD3 ARG+ 54 18.13 +/- 0.94 0.004% * 0.6273% (0.97 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 16.24 +/- 2.65 0.011% * 0.1807% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 16.19 +/- 1.39 0.009% * 0.2217% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 18.48 +/- 1.21 0.003% * 0.5205% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 23.74 +/- 2.40 0.001% * 0.6273% (0.97 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 24.20 +/- 2.56 0.001% * 0.6273% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 23.82 +/- 2.22 0.001% * 0.4205% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 21.50 +/- 2.26 0.002% * 0.1807% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 33.72 +/- 1.77 0.000% * 0.6442% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 27.57 +/- 2.21 0.000% * 0.1003% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.01 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 4.97, residual support = 160.9: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.978% * 97.1361% (0.92 10.00 4.97 160.93) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 8.51 +/- 0.63 0.009% * 0.0681% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 8.14 +/- 0.58 0.011% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 12.30 +/- 2.20 0.002% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 25.51 +/- 1.29 0.000% * 1.0430% (0.99 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 17.92 +/- 1.19 0.000% * 0.1052% (1.00 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 25.68 +/- 1.21 0.000% * 0.9128% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 18.33 +/- 0.82 0.000% * 0.1031% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 20.15 +/- 1.48 0.000% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 22.78 +/- 0.68 0.000% * 0.2082% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 22.24 +/- 1.03 0.000% * 0.0995% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 26.81 +/- 1.10 0.000% * 0.0944% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 23.82 +/- 1.59 0.000% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 33.49 +/- 1.24 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 2662 (2.03, 1.60, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.309, support = 5.14, residual support = 160.9: O HB2 ARG+ 54 - HG3 ARG+ 54 2.78 +/- 0.15 99.983% * 91.7513% (0.31 5.14 160.93) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 15.30 +/- 1.18 0.005% * 0.8842% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 17.23 +/- 1.61 0.002% * 0.7948% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 15.30 +/- 0.92 0.004% * 0.2290% (0.20 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 18.27 +/- 0.67 0.001% * 0.7018% (0.61 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 17.40 +/- 0.96 0.002% * 0.4342% (0.38 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 22.28 +/- 1.30 0.000% * 0.7948% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 24.48 +/- 1.89 0.000% * 1.0376% (0.90 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 24.61 +/- 1.17 0.000% * 1.1341% (0.98 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 23.94 +/- 1.55 0.000% * 0.7018% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 19.78 +/- 1.51 0.001% * 0.1785% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 27.48 +/- 1.74 0.000% * 0.5632% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 33.65 +/- 1.05 0.000% * 0.7948% (0.69 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2663 (4.11, 1.60, 27.63 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 160.9: O HA ARG+ 54 - HG3 ARG+ 54 3.30 +/- 0.46 99.981% * 98.2231% (1.00 4.76 160.93) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 15.64 +/- 0.72 0.011% * 0.2502% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 20.51 +/- 1.61 0.002% * 0.2668% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 18.36 +/- 0.94 0.005% * 0.0722% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 26.60 +/- 1.72 0.000% * 0.2668% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 28.80 +/- 0.76 0.000% * 0.4043% (0.98 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 28.52 +/- 1.38 0.000% * 0.1849% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 31.29 +/- 2.19 0.000% * 0.1147% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 34.68 +/- 1.39 0.000% * 0.2170% (0.53 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.04 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 160.9: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.70 +/- 0.28 99.999% * 99.9462% (0.76 10.00 3.74 160.93) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 19.59 +/- 2.15 0.001% * 0.0538% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.865, support = 4.75, residual support = 160.5: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.87 +/- 0.18 96.843% * 90.2530% (0.87 10.00 4.76 160.93) = 99.744% kept QB PHE 55 - HG3 ARG+ 54 6.07 +/- 0.74 2.351% * 9.5157% (0.49 1.00 3.76 2.18) = 0.255% HB3 CYS 53 - HG3 ARG+ 54 6.88 +/- 0.65 0.626% * 0.0833% (0.80 1.00 0.02 28.98) = 0.001% HD3 PRO 93 - HG3 ARG+ 54 9.34 +/- 1.28 0.161% * 0.0631% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 12.10 +/- 0.70 0.019% * 0.0259% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 23.56 +/- 1.05 0.000% * 0.0589% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 6.55, residual support = 160.9: HN ARG+ 54 - HG3 ARG+ 54 3.67 +/- 0.33 99.957% * 99.3215% (0.87 6.55 160.93) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 13.88 +/- 0.64 0.042% * 0.1840% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 25.68 +/- 1.56 0.001% * 0.1568% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 32.54 +/- 1.31 0.000% * 0.3376% (0.97 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.03 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.97, residual support = 160.9: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.590% * 98.1061% (0.87 10.00 4.97 160.93) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 4.71 +/- 0.85 0.404% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 11.51 +/- 2.46 0.005% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 13.37 +/- 2.14 0.001% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 16.22 +/- 1.77 0.000% * 0.2518% (0.22 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 24.30 +/- 0.92 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 24.75 +/- 1.42 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 25.68 +/- 1.21 0.000% * 0.2618% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.01 +/- 0.74 0.000% * 0.0060% (0.05 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 26.66 +/- 2.38 0.000% * 0.0672% (0.06 10.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2669 (2.02, 1.86, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.142, support = 2.91, residual support = 35.5: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 93.425% * 17.8858% (0.12 1.00 2.38 35.54) = 78.819% kept O HB3 PRO 68 - HG3 PRO 68 2.83 +/- 0.26 6.555% * 68.4969% (0.22 1.00 4.90 35.54) = 21.180% kept QB GLU- 15 - HG3 PRO 68 8.33 +/- 1.71 0.016% * 0.3343% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 14.95 +/- 1.39 0.000% * 1.2527% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 12.45 +/- 1.20 0.001% * 0.3343% (0.27 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 16.22 +/- 1.70 0.000% * 1.2527% (1.00 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 14.82 +/- 1.05 0.000% * 0.7615% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 13.87 +/- 0.52 0.000% * 0.1763% (0.14 1.00 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 22.76 +/- 1.54 0.000% * 2.4846% (0.20 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 14.35 +/- 2.41 0.001% * 0.0663% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 18.62 +/- 1.61 0.000% * 0.6605% (0.53 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 21.35 +/- 1.35 0.000% * 1.2527% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 17.65 +/- 0.51 0.000% * 0.2485% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 23.67 +/- 1.19 0.000% * 1.0487% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 19.35 +/- 2.23 0.000% * 0.2032% (0.16 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 17.62 +/- 0.89 0.000% * 0.1502% (0.12 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 15.99 +/- 0.65 0.000% * 0.0663% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 23.31 +/- 1.73 0.000% * 0.5629% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 26.40 +/- 1.61 0.000% * 1.1589% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 23.92 +/- 1.25 0.000% * 0.5629% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 18.16 +/- 1.00 0.000% * 0.0835% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 23.84 +/- 2.23 0.000% * 0.3343% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 26.45 +/- 1.04 0.000% * 0.3093% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 32.49 +/- 1.02 0.000% * 0.3131% (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 = 0.828, support = 4.69, residual support = 153.9: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.84 +/- 0.14 44.460% * 87.1328% (0.87 10.00 4.73 160.93) = 94.677% kept O HD3 PRO 68 - HG3 PRO 68 2.79 +/- 0.24 50.611% * 3.5935% (0.15 1.00 4.74 35.54) = 4.445% kept QB PHE 55 - HG2 ARG+ 54 5.96 +/- 1.08 4.095% * 8.7605% (0.49 1.00 3.58 2.18) = 0.877% HB3 CYS 53 - HG2 ARG+ 54 6.01 +/- 0.55 0.629% * 0.0804% (0.80 1.00 0.02 28.98) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 8.68 +/- 1.38 0.189% * 0.0609% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.26 +/- 0.66 0.013% * 0.0250% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.08 +/- 2.45 0.000% * 0.2325% (0.23 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 15.86 +/- 1.73 0.002% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 22.61 +/- 1.27 0.000% * 0.0569% (0.57 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 20.94 +/- 1.48 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 24.05 +/- 2.29 0.000% * 0.0215% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 25.11 +/- 1.71 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2671 (3.27, 1.86, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 3.89, residual support = 160.9: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.50 +/- 0.27 100.000% * 99.7339% (0.31 10.00 3.89 160.93) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 24.97 +/- 2.30 0.000% * 0.2661% (0.08 10.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2672 (4.11, 1.86, 27.63 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.74, residual support = 160.9: O T HA ARG+ 54 - HG2 ARG+ 54 2.39 +/- 0.47 99.935% * 97.8074% (1.00 10.00 4.74 160.93) = 100.000% kept T HA LEU 115 - HG2 ARG+ 54 14.95 +/- 0.70 0.004% * 0.5932% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 PRO 68 10.45 +/- 2.14 0.047% * 0.0256% (0.26 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 19.70 +/- 1.42 0.001% * 0.6327% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 17.28 +/- 2.31 0.002% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 13.23 +/- 0.80 0.006% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 22.92 +/- 1.53 0.000% * 0.2610% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 17.84 +/- 1.04 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 18.47 +/- 0.78 0.001% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 29.95 +/- 1.21 0.000% * 0.1688% (0.17 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 27.99 +/- 0.81 0.000% * 0.0959% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 25.43 +/- 1.59 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 21.31 +/- 0.87 0.000% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 20.27 +/- 1.73 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 27.32 +/- 1.27 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 20.99 +/- 2.46 0.000% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 30.15 +/- 2.03 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 33.47 +/- 1.30 0.000% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 6.45, residual support = 160.9: HN ARG+ 54 - HG2 ARG+ 54 3.17 +/- 0.28 99.929% * 99.0485% (0.87 6.45 160.93) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 13.01 +/- 0.80 0.026% * 0.1862% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.28 +/- 0.98 0.033% * 0.0497% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 15.33 +/- 0.81 0.009% * 0.0911% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 18.32 +/- 0.92 0.003% * 0.0423% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 24.48 +/- 1.50 0.001% * 0.1587% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 31.34 +/- 1.19 0.000% * 0.3416% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 24.61 +/- 1.70 0.001% * 0.0819% (0.23 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.955, support = 0.0198, residual support = 0.0198: QB ALA 57 - HB3 ARG+ 54 5.28 +/- 0.53 98.747% * 19.4000% (0.97 0.02 0.02) = 98.977% kept HD3 LYS+ 111 - HB3 ARG+ 54 14.75 +/- 1.30 0.625% * 19.7041% (0.98 0.02 0.02) = 0.636% HD2 LYS+ 74 - HB3 ARG+ 54 13.13 +/- 1.02 0.446% * 14.5972% (0.73 0.02 0.02) = 0.336% QD LYS+ 65 - HB3 ARG+ 54 16.38 +/- 1.30 0.133% * 3.5205% (0.18 0.02 0.02) = 0.024% HB3 LEU 123 - HB3 ARG+ 54 23.98 +/- 0.75 0.013% * 19.4000% (0.97 0.02 0.02) = 0.013% QD LYS+ 33 - HB3 ARG+ 54 25.99 +/- 1.08 0.008% * 19.4000% (0.97 0.02 0.02) = 0.008% HB2 LYS+ 121 - HB3 ARG+ 54 20.86 +/- 0.57 0.029% * 3.9782% (0.20 0.02 0.02) = 0.006% Distance limit 2.98 A violated in 20 structures by 2.29 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.47, residual support = 160.9: O HN ARG+ 54 - HB3 ARG+ 54 2.31 +/- 0.47 99.995% * 99.0087% (0.87 4.47 160.93) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 13.37 +/- 0.60 0.005% * 0.2689% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 25.78 +/- 0.94 0.000% * 0.2291% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 32.32 +/- 0.78 0.000% * 0.4932% (0.97 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.03 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.48, residual support = 160.9: O HN ARG+ 54 - HB2 ARG+ 54 3.21 +/- 0.45 99.917% * 99.0746% (0.87 6.48 160.93) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 12.69 +/- 0.99 0.038% * 0.1856% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 14.78 +/- 2.24 0.022% * 0.0233% (0.07 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 17.63 +/- 2.12 0.006% * 0.0501% (0.14 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 16.40 +/- 1.37 0.010% * 0.0273% (0.08 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 25.85 +/- 1.08 0.000% * 0.1581% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 20.69 +/- 3.30 0.004% * 0.0153% (0.04 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 22.24 +/- 2.93 0.002% * 0.0329% (0.09 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 32.16 +/- 0.98 0.000% * 0.3404% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 24.52 +/- 2.04 0.001% * 0.0450% (0.13 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 23.03 +/- 2.80 0.001% * 0.0179% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 30.90 +/- 4.11 0.000% * 0.0296% (0.08 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.16 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.244, support = 0.744, residual support = 10.4: QE PHE 59 - HA LEU 115 2.96 +/- 0.35 97.848% * 46.4779% (0.25 0.75 10.49) = 99.168% kept HN PHE 59 - HA LEU 115 6.73 +/- 0.57 1.006% * 35.6139% (0.13 1.12 10.49) = 0.781% QD PHE 60 - HA ARG+ 54 7.83 +/- 0.94 0.441% * 2.8479% (0.57 0.02 0.02) = 0.027% HN PHE 59 - HA ARG+ 54 8.34 +/- 0.58 0.258% * 2.0680% (0.41 0.02 0.02) = 0.012% QD PHE 60 - HA LEU 115 7.78 +/- 0.35 0.383% * 0.8763% (0.17 0.02 0.02) = 0.007% QE PHE 59 - HA ARG+ 54 12.01 +/- 0.79 0.032% * 4.0279% (0.80 0.02 0.02) = 0.003% HN LYS+ 66 - HA LEU 115 12.26 +/- 0.70 0.027% * 1.5172% (0.30 0.02 0.02) = 0.001% HN LYS+ 66 - HA ARG+ 54 16.51 +/- 0.76 0.004% * 4.9306% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 20.54 +/- 1.24 0.001% * 1.2543% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 24.49 +/- 0.53 0.000% * 0.3860% (0.08 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.944, support = 6.29, residual support = 155.9: O HN ARG+ 54 - HA ARG+ 54 2.74 +/- 0.03 82.392% * 85.8199% (0.97 6.40 160.93) = 96.836% kept O HN PHE 55 - HA ARG+ 54 3.55 +/- 0.03 17.507% * 13.1954% (0.31 3.08 2.18) = 3.164% kept HN ASP- 62 - HA ARG+ 54 11.08 +/- 0.74 0.020% * 0.2630% (0.95 0.02 0.02) = 0.000% HN ASP- 62 - HA LEU 115 9.44 +/- 0.61 0.054% * 0.0809% (0.29 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 13.10 +/- 0.52 0.007% * 0.0826% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 11.15 +/- 0.52 0.019% * 0.0264% (0.09 0.02 0.24) = 0.000% HN LEU 31 - HA ARG+ 54 23.40 +/- 1.04 0.000% * 0.2493% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 21.92 +/- 0.71 0.000% * 0.0767% (0.28 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 24.22 +/- 0.62 0.000% * 0.0484% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 29.82 +/- 0.91 0.000% * 0.1574% (0.57 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2679 (7.61, 3.33, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.27, residual support = 14.9: HN ILE 56 - QB PHE 55 3.06 +/- 0.32 98.310% * 97.4364% (0.57 4.27 14.90) = 99.997% kept HN LYS+ 111 - QB PHE 55 6.48 +/- 0.88 1.442% * 0.1794% (0.22 0.02 0.02) = 0.003% QE PHE 60 - QB PHE 55 8.73 +/- 0.73 0.202% * 0.2009% (0.25 0.02 0.02) = 0.000% HN LEU 63 - QB PHE 55 11.47 +/- 0.31 0.043% * 0.5534% (0.69 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 20.30 +/- 0.70 0.001% * 0.6730% (0.84 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 23.39 +/- 0.57 0.001% * 0.7776% (0.97 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 19.40 +/- 0.85 0.002% * 0.1794% (0.22 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 2.93, residual support = 18.8: O HN PHE 55 - QB PHE 55 2.05 +/- 0.05 98.786% * 49.8901% (0.73 2.92 19.02) = 98.813% kept HN ARG+ 54 - QB PHE 55 4.29 +/- 0.11 1.208% * 49.0116% (0.61 3.44 2.18) = 1.187% kept HN ASP- 62 - QB PHE 55 10.45 +/- 0.35 0.006% * 0.4341% (0.92 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 23.07 +/- 0.60 0.000% * 0.4539% (0.97 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 19.79 +/- 0.79 0.000% * 0.1173% (0.25 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 27.72 +/- 0.45 0.000% * 0.0931% (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 = 0.885, support = 0.0197, residual support = 0.0197: QD PHE 60 - QB PHE 55 7.87 +/- 0.58 97.251% * 36.5548% (0.90 0.02 0.02) = 98.662% kept HN LYS+ 66 - QB PHE 55 15.23 +/- 0.34 1.978% * 16.7569% (0.41 0.02 0.02) = 0.920% HN LYS+ 81 - QB PHE 55 20.98 +/- 0.91 0.299% * 40.3993% (0.99 0.02 0.02) = 0.336% HE3 TRP 27 - QB PHE 55 19.25 +/- 0.86 0.471% * 6.2891% (0.15 0.02 0.02) = 0.082% Distance limit 3.14 A violated in 20 structures by 4.73 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.95, residual support = 116.4: O HN ILE 56 - HB ILE 56 2.34 +/- 0.11 99.388% * 96.2980% (0.25 5.95 116.36) = 99.995% kept QE PHE 60 - HB ILE 56 5.65 +/- 0.68 0.597% * 0.7346% (0.57 0.02 2.17) = 0.005% HN LEU 63 - HB ILE 56 10.35 +/- 0.21 0.014% * 0.4426% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 18.42 +/- 0.56 0.000% * 1.2975% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 22.07 +/- 0.52 0.000% * 1.2274% (0.95 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.668, support = 1.53, residual support = 6.6: QE PHE 95 - HB ILE 56 3.88 +/- 0.30 73.319% * 34.2892% (0.84 0.75 1.20) = 60.582% kept QD PHE 55 - HB ILE 56 4.74 +/- 0.66 26.571% * 61.5585% (0.41 2.74 14.90) = 39.416% kept HD1 TRP 49 - HB ILE 56 13.76 +/- 1.96 0.066% * 0.8366% (0.76 0.02 0.02) = 0.001% HN LEU 67 - HB ILE 56 15.87 +/- 0.29 0.017% * 1.0850% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HB ILE 56 17.35 +/- 1.81 0.012% * 0.6640% (0.61 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 19.82 +/- 0.55 0.004% * 0.9496% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 17.47 +/- 0.81 0.010% * 0.3734% (0.34 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 26.38 +/- 1.39 0.001% * 0.2437% (0.22 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.84, residual support = 116.4: O T QD1 ILE 56 - HB ILE 56 2.38 +/- 0.13 99.993% * 99.4902% (0.87 10.00 3.84 116.36) = 100.000% kept T QD2 LEU 123 - HB ILE 56 15.13 +/- 0.43 0.002% * 0.2860% (0.25 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB ILE 56 13.54 +/- 1.19 0.004% * 0.0696% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 16.09 +/- 0.44 0.001% * 0.1029% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 20.20 +/- 0.69 0.000% * 0.0514% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 3.43, residual support = 116.4: O T QD1 ILE 56 - QG1 ILE 56 1.91 +/- 0.01 99.993% * 98.2187% (0.87 10.00 3.43 116.36) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 11.01 +/- 0.97 0.003% * 0.6868% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 12.23 +/- 0.56 0.002% * 1.0155% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 12.06 +/- 0.36 0.002% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 16.70 +/- 0.53 0.000% * 0.0508% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2686 (1.28, 0.79, 56.43 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 3.93, residual support = 116.4: T QG2 ILE 56 - QD1 ILE 56 3.25 +/- 0.06 99.638% * 98.5057% (0.72 10.00 3.93 116.36) = 100.000% kept T QB ALA 34 - QD1 ILE 56 14.97 +/- 0.29 0.010% * 1.1899% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 56 9.48 +/- 0.88 0.188% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD1 ILE 56 9.68 +/- 0.46 0.147% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 17.44 +/- 0.45 0.004% * 0.1263% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 14.83 +/- 0.47 0.011% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 23.64 +/- 0.50 0.001% * 0.0730% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.19 A, kept. Peak 2687 (1.43, 0.79, 56.43 ppm): 14 chemical-shift based assignments, quality = 0.846, support = 2.57, residual support = 6.86: QB ALA 110 - QD1 ILE 56 2.90 +/- 0.48 45.080% * 92.1210% (0.85 1.00 2.58 6.87) = 99.763% kept HB3 LEU 115 - QD1 ILE 56 2.66 +/- 0.60 54.739% * 0.1772% (0.21 1.00 0.02 0.02) = 0.233% QB ALA 61 - QD1 ILE 56 7.19 +/- 0.19 0.132% * 0.7943% (0.94 1.00 0.02 0.02) = 0.003% T HD3 LYS+ 121 - QD1 ILE 56 10.83 +/- 0.54 0.011% * 2.2134% (0.26 10.00 0.02 0.02) = 0.001% QG LYS+ 66 - QD1 ILE 56 10.16 +/- 0.76 0.016% * 0.6905% (0.82 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 56 13.52 +/- 1.26 0.004% * 0.7803% (0.93 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 14.22 +/- 0.35 0.002% * 0.5468% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 12.15 +/- 0.31 0.006% * 0.1985% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 16.64 +/- 1.20 0.001% * 0.7349% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 16.42 +/- 0.51 0.001% * 0.6649% (0.79 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 13.67 +/- 1.60 0.004% * 0.1228% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 14.16 +/- 0.58 0.002% * 0.1772% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 16.57 +/- 1.01 0.001% * 0.3273% (0.39 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 19.50 +/- 1.24 0.000% * 0.4507% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 2 structures by 0.14 A, kept. Peak 2688 (1.71, 0.79, 56.43 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.43, residual support = 116.4: O T QG1 ILE 56 - QD1 ILE 56 1.91 +/- 0.01 99.881% * 98.9931% (0.85 10.00 3.43 116.36) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 6.53 +/- 0.49 0.070% * 0.0341% (0.29 1.00 0.02 2.30) = 0.000% HB3 MET 92 - QD1 ILE 56 7.45 +/- 1.06 0.042% * 0.0454% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 13.65 +/- 0.27 0.001% * 0.6249% (0.54 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 10.34 +/- 0.69 0.004% * 0.0844% (0.72 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 13.25 +/- 0.47 0.001% * 0.0414% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 15.50 +/- 0.53 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 16.74 +/- 0.78 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2689 (1.89, 0.79, 56.43 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 3.84, residual support = 116.4: O T HB ILE 56 - QD1 ILE 56 2.38 +/- 0.13 99.601% * 98.1990% (0.72 10.00 3.84 116.36) = 100.000% kept HB3 PRO 58 - QD1 ILE 56 6.59 +/- 0.18 0.236% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD1 ILE 56 7.96 +/- 1.42 0.117% * 0.1274% (0.94 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 8.72 +/- 0.29 0.042% * 0.0438% (0.32 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 17.73 +/- 0.34 0.001% * 1.2736% (0.94 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 14.54 +/- 0.51 0.002% * 0.0320% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 17.49 +/- 0.70 0.001% * 0.0397% (0.29 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 22.00 +/- 0.38 0.000% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 18.57 +/- 0.37 0.000% * 0.0254% (0.19 1.00 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 25.94 +/- 2.68 0.000% * 0.0286% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2690 (3.46, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 1.82, residual support = 8.57: T HA LYS+ 112 - QD1 ILE 56 3.07 +/- 0.18 99.752% * 99.8486% (0.79 10.00 1.82 8.57) = 100.000% kept HB THR 46 - QD1 ILE 56 8.87 +/- 0.49 0.202% * 0.0405% (0.29 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QD1 ILE 56 11.44 +/- 0.56 0.043% * 0.0744% (0.54 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 18.15 +/- 1.10 0.003% * 0.0365% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.07 A, kept. Peak 2691 (4.46, 0.79, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.934, support = 2.97, residual support = 7.01: HA ALA 110 - QD1 ILE 56 2.35 +/- 0.44 97.797% * 48.7684% (0.94 2.96 6.87) = 98.242% kept HA PHE 55 - QD1 ILE 56 4.93 +/- 0.38 1.684% * 50.6348% (0.76 3.80 14.90) = 1.756% kept HA VAL 107 - QD1 ILE 56 6.12 +/- 0.31 0.494% * 0.1249% (0.36 0.02 0.02) = 0.001% HA GLN 90 - QD1 ILE 56 14.00 +/- 0.68 0.003% * 0.3148% (0.89 0.02 0.02) = 0.000% HA ALA 91 - QD1 ILE 56 11.52 +/- 0.42 0.010% * 0.0830% (0.24 0.02 0.02) = 0.000% HA VAL 42 - QD1 ILE 56 11.70 +/- 0.33 0.011% * 0.0741% (0.21 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 2692 (6.90, 0.79, 56.43 ppm): 1 chemical-shift based assignment, quality = 0.821, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 ILE 56 10.85 +/- 0.33 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.26 A violated in 20 structures by 7.59 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.29, support = 0.0198, residual support = 18.8: HN PHE 59 - QD1 ILE 56 3.89 +/- 0.21 99.699% * 14.7032% (0.29 0.02 18.92) = 99.156% kept HN HIS 122 - QD1 ILE 56 10.42 +/- 0.34 0.283% * 41.3220% (0.82 0.02 0.02) = 0.791% HH2 TRP 87 - QD1 ILE 56 16.51 +/- 0.40 0.018% * 43.9748% (0.87 0.02 0.02) = 0.053% Distance limit 3.35 A violated in 9 structures by 0.53 A, eliminated. Peak unassigned. Peak 2694 (7.39, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 0.02, residual support = 24.0: HN ALA 57 - QD1 ILE 56 4.25 +/- 0.30 94.396% * 20.7175% (0.42 0.02 25.22) = 95.217% kept HE21 GLN 116 - QD1 ILE 56 7.22 +/- 1.08 5.560% * 17.3432% (0.36 0.02 0.02) = 4.695% kept HE21 GLN 90 - QD1 ILE 56 16.02 +/- 1.29 0.038% * 44.5961% (0.91 0.02 0.02) = 0.083% HD21 ASN 35 - QD1 ILE 56 22.04 +/- 0.98 0.005% * 17.3432% (0.36 0.02 0.02) = 0.005% Distance limit 3.69 A violated in 12 structures by 0.54 A, eliminated. Peak unassigned. Peak 2695 (7.61, 0.79, 56.43 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.58, residual support = 116.3: HN ILE 56 - QD1 ILE 56 3.52 +/- 0.21 92.190% * 95.2416% (0.24 4.58 116.36) = 99.920% kept QE PHE 60 - QD1 ILE 56 5.50 +/- 0.14 6.784% * 0.9442% (0.54 0.02 2.17) = 0.073% HN LEU 63 - QD1 ILE 56 7.67 +/- 0.38 1.011% * 0.5689% (0.32 0.02 0.02) = 0.007% HZ2 TRP 87 - QD1 ILE 56 15.95 +/- 0.48 0.012% * 1.6677% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 19.39 +/- 0.36 0.004% * 1.5776% (0.89 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 1 structures by 0.16 A, kept. Peak 2696 (8.51, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.74, residual support = 8.57: HN LYS+ 112 - QD1 ILE 56 4.02 +/- 0.16 99.726% * 97.4189% (0.50 1.74 8.57) = 99.998% kept HN VAL 75 - QD1 ILE 56 11.30 +/- 0.32 0.220% * 0.4747% (0.21 0.02 0.02) = 0.001% HN ASP- 78 - QD1 ILE 56 14.36 +/- 0.43 0.052% * 1.3792% (0.61 0.02 0.02) = 0.001% HN MET 11 - QD1 ILE 56 27.04 +/- 2.83 0.002% * 0.7272% (0.32 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 3 structures by 0.44 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 18.9: T HB3 PHE 59 - QG1 ILE 56 3.61 +/- 0.26 92.576% * 99.8494% (0.38 10.00 3.00 18.92) = 99.988% kept HB2 PHE 95 - QG1 ILE 56 5.56 +/- 0.30 7.424% * 0.1506% (0.57 1.00 0.02 1.20) = 0.012% Distance limit 3.54 A violated in 0 structures by 0.14 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.345, support = 2.51, residual support = 18.9: T HB2 PHE 59 - QG1 ILE 56 2.83 +/- 0.28 94.459% * 73.3150% (0.34 10.00 2.49 18.92) = 98.554% kept QB PHE 55 - QG1 ILE 56 5.15 +/- 0.49 3.898% * 25.9852% (0.61 1.00 3.99 14.90) = 1.442% kept HB3 CYS 53 - QG1 ILE 56 6.54 +/- 0.51 0.766% * 0.1928% (0.90 1.00 0.02 0.02) = 0.002% HD3 PRO 93 - QG1 ILE 56 6.47 +/- 0.47 0.813% * 0.1561% (0.73 1.00 0.02 0.02) = 0.002% HD2 ARG+ 54 - QG1 ILE 56 9.94 +/- 0.41 0.058% * 0.2033% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QG1 ILE 56 14.88 +/- 0.91 0.006% * 0.1476% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2699 (6.90, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG1 ILE 56 10.80 +/- 0.28 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.80 A violated in 20 structures by 7.00 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 = 18.9: QD PHE 59 - QG1 ILE 56 2.69 +/- 0.58 99.958% * 96.4509% (0.34 1.97 18.92) = 99.999% kept HN HIS 122 - QG1 ILE 56 11.18 +/- 0.48 0.036% * 1.1777% (0.41 0.02 0.02) = 0.000% HH2 TRP 87 - QG1 ILE 56 15.97 +/- 0.41 0.004% * 1.3943% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 ILE 56 17.28 +/- 0.35 0.002% * 0.9771% (0.34 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.05, residual support = 116.3: O HN ILE 56 - HA ILE 56 2.92 +/- 0.01 98.787% * 95.6627% (0.25 5.05 116.36) = 99.990% kept QE PHE 60 - HA ILE 56 6.38 +/- 0.57 1.026% * 0.8606% (0.57 0.02 2.17) = 0.009% HN LEU 63 - HA ILE 56 8.35 +/- 0.33 0.186% * 0.5185% (0.34 0.02 0.02) = 0.001% HZ2 TRP 87 - HA ILE 56 19.59 +/- 0.55 0.001% * 1.5201% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 23.02 +/- 0.54 0.000% * 1.4380% (0.95 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2702 (3.81, 1.64, 57.72 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.07, residual support = 25.3: T HD2 PRO 58 - QB ALA 57 2.27 +/- 0.15 98.477% * 98.8080% (0.95 10.00 5.07 25.30) = 99.999% kept HB2 CYS 53 - QB ALA 57 5.29 +/- 1.05 1.523% * 0.0356% (0.34 1.00 0.02 0.02) = 0.001% T HA VAL 83 - QB ALA 57 17.72 +/- 0.79 0.000% * 1.0238% (0.98 10.00 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 22.40 +/- 0.50 0.000% * 0.1035% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 22.21 +/- 0.40 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2703 (7.44, 1.64, 57.72 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.58, residual support = 23.2: O HN ALA 57 - QB ALA 57 2.25 +/- 0.36 99.955% * 93.7134% (0.18 4.58 23.21) = 100.000% kept HE21 GLN 17 - QB ALA 57 11.45 +/- 1.18 0.011% * 1.6962% (0.73 0.02 0.02) = 0.000% HE21 GLN 116 - QB ALA 57 10.80 +/- 1.55 0.028% * 0.5201% (0.22 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 13.32 +/- 0.17 0.004% * 1.3225% (0.57 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 17.44 +/- 0.63 0.001% * 1.9511% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.28 +/- 0.44 0.002% * 0.7968% (0.34 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.05 A, kept. Peak 2704 (7.42, 4.26, 57.40 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 4.21, residual support = 23.2: O HN ALA 57 - HA ALA 57 2.82 +/- 0.15 99.962% * 98.1365% (0.57 4.21 23.21) = 100.000% kept HE21 GLN 116 - HA ALA 57 12.29 +/- 1.80 0.021% * 0.5322% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 14.53 +/- 0.14 0.006% * 0.7939% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 13.38 +/- 1.26 0.011% * 0.2287% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 19.43 +/- 0.73 0.001% * 0.3087% (0.38 0.02 0.02) = 0.000% Distance limit 3.24 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 99.835% * 98.9094% (0.53 10.00 2.81 23.21) = 100.000% kept HD2 LYS+ 74 - HA ALA 57 7.29 +/- 0.66 0.073% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA ALA 57 7.28 +/- 0.75 0.079% * 0.0329% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.42 +/- 1.23 0.010% * 0.1686% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 15.48 +/- 0.18 0.001% * 0.1735% (0.92 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.59 +/- 0.46 0.001% * 0.0915% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 17.60 +/- 1.00 0.000% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 18.12 +/- 0.72 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 17.72 +/- 0.40 0.000% * 0.0290% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 19.49 +/- 1.05 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 25.01 +/- 0.40 0.000% * 0.1291% (0.69 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 22.93 +/- 1.10 0.000% * 0.0580% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.252, support = 0.02, residual support = 0.02: HN CYS 53 - HB2 PRO 58 12.25 +/- 0.46 93.878% * 5.7685% (0.15 0.02 0.02) = 81.320% kept HN GLN 32 - HB2 PRO 58 25.88 +/- 0.53 1.073% * 37.3861% (1.00 0.02 0.02) = 6.022% kept HN SER 85 - HB2 PRO 58 26.10 +/- 0.60 1.034% * 29.9364% (0.80 0.02 0.02) = 4.647% kept HN ALA 34 - HB2 PRO 58 23.68 +/- 0.42 1.830% * 15.3699% (0.41 0.02 0.02) = 4.224% kept HN LEU 80 - HB2 PRO 58 23.15 +/- 0.96 2.185% * 11.5391% (0.31 0.02 0.02) = 3.787% kept Distance limit 3.81 A violated in 20 structures by 8.31 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 6.28, residual support = 37.7: O HN PHE 59 - HB3 PRO 58 4.04 +/- 0.05 97.544% * 98.9642% (0.61 6.28 37.75) = 99.994% kept QE PHE 59 - HB3 PRO 58 9.28 +/- 0.10 0.667% * 0.4304% (0.83 0.02 37.75) = 0.003% QD PHE 60 - HB3 PRO 58 8.19 +/- 0.14 1.415% * 0.1207% (0.23 0.02 0.02) = 0.002% HN LYS+ 66 - HB3 PRO 58 10.54 +/- 0.22 0.314% * 0.3318% (0.64 0.02 0.02) = 0.001% HN HIS 122 - HB3 PRO 58 13.97 +/- 0.38 0.058% * 0.0859% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 24.62 +/- 0.41 0.002% * 0.0670% (0.13 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.25 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 144.7: O HD2 PRO 58 - HG3 PRO 58 2.33 +/- 0.13 99.980% * 98.9950% (0.95 5.39 144.68) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 10.00 +/- 0.57 0.019% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 24.77 +/- 0.68 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 27.90 +/- 0.59 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 27.95 +/- 0.46 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2709 (4.42, 1.98, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.5, residual support = 144.7: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.02 99.855% * 96.9581% (0.76 4.50 144.68) = 99.999% kept HA THR 46 - HG3 PRO 58 13.30 +/- 0.46 0.064% * 0.5442% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 58 13.64 +/- 0.68 0.056% * 0.5205% (0.92 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 19.38 +/- 0.68 0.007% * 0.4515% (0.80 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 17.33 +/- 0.33 0.013% * 0.2116% (0.38 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 22.31 +/- 0.42 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 24.43 +/- 1.83 0.002% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 29.37 +/- 0.66 0.001% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.30 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.64, residual support = 25.3: HN ALA 57 - HD2 PRO 58 1.87 +/- 0.45 99.967% * 98.6016% (0.54 5.64 25.30) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 10.15 +/- 1.87 0.030% * 0.3993% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 13.64 +/- 0.18 0.002% * 0.5957% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 15.56 +/- 1.42 0.001% * 0.1716% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 19.32 +/- 0.67 0.000% * 0.2317% (0.36 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2711 (4.42, 3.72, 50.93 ppm): 16 chemical-shift based assignments, quality = 0.723, support = 6.52, residual support = 144.7: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 98.104% * 97.7769% (0.72 6.52 144.68) = 99.998% kept HA THR 46 - HD3 PRO 58 10.82 +/- 0.40 0.249% * 0.3786% (0.91 0.02 0.02) = 0.001% HA GLN 17 - HD3 PRO 58 12.70 +/- 0.70 0.099% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.58 +/- 0.66 0.559% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 14.93 +/- 0.27 0.035% * 0.1472% (0.36 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 10.40 +/- 0.76 0.338% * 0.0139% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 18.24 +/- 0.65 0.011% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 10.80 +/- 1.03 0.306% * 0.0105% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 20.31 +/- 0.29 0.006% * 0.2379% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 12.27 +/- 1.41 0.165% * 0.0065% (0.02 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 23.52 +/- 1.74 0.003% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 14.50 +/- 1.01 0.046% * 0.0160% (0.04 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 14.58 +/- 0.81 0.043% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 15.69 +/- 1.51 0.031% * 0.0139% (0.03 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 27.63 +/- 0.52 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 21.73 +/- 1.60 0.004% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.33 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 3.96, residual support = 25.3: HN ALA 57 - HD3 PRO 58 1.99 +/- 0.09 99.953% * 97.9131% (0.54 3.96 25.30) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 9.09 +/- 1.81 0.023% * 0.5647% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 12.21 +/- 0.16 0.002% * 0.8424% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 8.86 +/- 1.17 0.018% * 0.0145% (0.02 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 15.85 +/- 1.29 0.000% * 0.2427% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 18.17 +/- 0.61 0.000% * 0.3276% (0.36 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 13.27 +/- 1.25 0.002% * 0.0373% (0.04 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 13.20 +/- 1.23 0.001% * 0.0107% (0.01 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 16.07 +/- 0.71 0.000% * 0.0250% (0.03 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 17.93 +/- 1.04 0.000% * 0.0219% (0.02 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2713 (1.64, 3.72, 50.93 ppm): 18 chemical-shift based assignments, quality = 0.873, support = 3.3, residual support = 25.3: QB ALA 57 - HD3 PRO 58 3.40 +/- 0.11 98.916% * 96.7335% (0.87 3.30 25.30) = 99.998% kept HD2 LYS+ 74 - HD3 PRO 58 10.57 +/- 0.51 0.117% * 0.6298% (0.94 0.02 0.02) = 0.001% QD LYS+ 65 - HD3 PRO 58 11.04 +/- 1.12 0.106% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 13.20 +/- 0.54 0.031% * 0.5698% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 13.86 +/- 0.21 0.022% * 0.3343% (0.50 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 8.69 +/- 0.95 0.532% * 0.0137% (0.02 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 16.34 +/- 0.72 0.009% * 0.4110% (0.61 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 10.74 +/- 1.03 0.127% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 13.11 +/- 2.39 0.053% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 21.78 +/- 1.19 0.002% * 0.4110% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 13.04 +/- 1.28 0.040% * 0.0148% (0.02 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 20.36 +/- 0.85 0.002% * 0.2612% (0.39 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 15.09 +/- 0.79 0.014% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 16.27 +/- 1.81 0.011% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 14.86 +/- 0.98 0.016% * 0.0078% (0.01 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 26.18 +/- 0.35 0.000% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 25.13 +/- 1.47 0.001% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 24.01 +/- 1.37 0.001% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.32 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 5.07, residual support = 25.3: T QB ALA 57 - HD2 PRO 58 2.27 +/- 0.15 99.978% * 97.4262% (0.87 10.00 5.07 25.30) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 11.00 +/- 0.58 0.009% * 1.0461% (0.94 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 10.98 +/- 1.18 0.010% * 0.5137% (0.46 10.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 14.34 +/- 0.70 0.002% * 0.0947% (0.85 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 21.03 +/- 0.93 0.000% * 0.4339% (0.39 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 15.50 +/- 0.20 0.001% * 0.0555% (0.50 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 17.54 +/- 0.71 0.001% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 27.27 +/- 0.36 0.000% * 0.2934% (0.26 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 22.35 +/- 1.19 0.000% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2715 (3.81, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 7.73, residual support = 144.7: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.988% * 99.6708% (0.89 10.00 7.73 144.68) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 8.15 +/- 0.64 0.011% * 0.0359% (0.32 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 17.81 +/- 0.98 0.000% * 0.0441% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 22.02 +/- 0.67 0.000% * 0.1033% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 25.72 +/- 0.42 0.000% * 0.1044% (0.94 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 16.56 +/- 0.89 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 14.49 +/- 1.03 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 25.97 +/- 0.31 0.000% * 0.0293% (0.26 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 24.89 +/- 1.30 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 22.57 +/- 2.10 0.000% * 0.0016% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.73, residual support = 144.7: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.990% * 99.5891% (0.95 10.00 7.73 144.68) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.23 +/- 0.22 0.009% * 0.0446% (0.42 1.00 0.02 1.18) = 0.000% T HD2 PRO 68 - HD2 PRO 58 17.81 +/- 0.98 0.000% * 0.2769% (0.26 10.00 0.02 0.02) = 0.000% HA VAL 75 - HD2 PRO 58 16.18 +/- 0.46 0.000% * 0.0893% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.63, residual support = 37.7: HN PHE 59 - HD2 PRO 58 3.74 +/- 0.03 99.495% * 99.0667% (0.69 6.63 37.75) = 99.999% kept QE PHE 59 - HD2 PRO 58 9.11 +/- 0.08 0.480% * 0.1404% (0.32 0.02 37.75) = 0.001% HN HIS 122 - HD2 PRO 58 15.09 +/- 0.32 0.024% * 0.4035% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 22.85 +/- 0.44 0.002% * 0.3894% (0.89 0.02 0.02) = 0.000% Distance limit 3.77 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 = 18.9: T QG1 ILE 56 - HB3 PHE 59 3.61 +/- 0.26 99.987% * 99.6917% (0.53 10.00 3.00 18.92) = 100.000% kept HB ILE 89 - HB3 PHE 59 17.94 +/- 0.53 0.007% * 0.1857% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 18.51 +/- 0.91 0.006% * 0.1226% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.15 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.493, support = 0.626, residual support = 5.5: HB3 ASP- 62 - HB3 PHE 59 5.44 +/- 0.44 21.216% * 68.1091% (0.45 0.75 6.57) = 81.631% kept QE LYS+ 112 - HB3 PHE 59 4.33 +/- 0.83 74.004% * 3.2439% (0.80 0.02 0.02) = 13.562% kept HB VAL 107 - HB3 PHE 59 6.76 +/- 0.25 4.723% * 17.9795% (0.38 0.24 2.74) = 4.797% kept HB3 PHE 45 - HB3 PHE 59 14.32 +/- 0.45 0.053% * 3.2439% (0.80 0.02 0.02) = 0.010% HB3 ASP- 86 - HB3 PHE 59 22.34 +/- 0.78 0.004% * 3.5141% (0.87 0.02 0.02) = 0.001% HG2 GLU- 29 - HB3 PHE 59 26.64 +/- 1.16 0.001% * 3.9096% (0.97 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 2 structures by 0.23 A, kept. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.49, residual support = 18.9: T QG1 ILE 56 - HB2 PHE 59 2.83 +/- 0.28 99.980% * 99.0024% (0.18 10.00 2.49 18.92) = 100.000% kept HB VAL 43 - HB2 PHE 59 12.83 +/- 0.59 0.013% * 0.1928% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 89 - HB2 PHE 59 16.66 +/- 0.66 0.003% * 0.3657% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 17.73 +/- 0.73 0.002% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 17.97 +/- 0.96 0.002% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 21.53 +/- 1.28 0.001% * 0.1572% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 56.8: O HN PHE 59 - HB3 PHE 59 2.32 +/- 0.12 99.980% * 97.7222% (0.31 4.98 56.85) = 100.000% kept HN HIS 122 - HB3 PHE 59 9.76 +/- 0.43 0.020% * 1.1035% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 20.11 +/- 0.51 0.000% * 1.1743% (0.92 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2723 (7.25, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 56.8: O HN PHE 59 - HB2 PHE 59 2.40 +/- 0.12 97.548% * 98.9850% (1.00 4.37 56.85) = 99.991% kept QE PHE 59 - HB2 PHE 59 4.47 +/- 0.02 2.411% * 0.3625% (0.80 0.02 56.85) = 0.009% HN HIS 122 - HB2 PHE 59 10.25 +/- 0.48 0.018% * 0.2746% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 9.79 +/- 0.34 0.023% * 0.1397% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 18.90 +/- 0.47 0.000% * 0.2382% (0.53 0.02 0.02) = 0.000% Distance limit 2.93 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 = 6.57: HB2 ASP- 62 - HA PHE 59 3.26 +/- 0.26 99.892% * 97.0773% (0.99 1.00 1.50 6.57) = 99.998% kept T QB ASP- 113 - HA PHE 59 10.86 +/- 0.44 0.085% * 2.2871% (0.18 10.00 0.02 0.02) = 0.002% HB2 PRO 52 - HA PHE 59 13.63 +/- 0.86 0.022% * 0.6357% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.02 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.96, residual support = 6.57: HB3 ASP- 62 - HA PHE 59 3.00 +/- 0.51 99.634% * 85.4423% (0.18 1.00 2.96 6.57) = 99.995% kept HG3 GLN 116 - HA PHE 59 8.20 +/- 0.60 0.356% * 1.1256% (0.34 1.00 0.02 0.02) = 0.005% T HB3 TRP 87 - HA PHE 59 19.23 +/- 0.32 0.002% * 9.1744% (0.28 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HA PHE 59 15.56 +/- 0.35 0.008% * 1.7360% (0.53 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA PHE 59 25.46 +/- 1.88 0.000% * 2.5217% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 4.93, residual support = 56.8: O HN PHE 59 - HA PHE 59 2.74 +/- 0.02 94.864% * 75.6164% (1.00 4.98 56.85) = 98.411% kept QE PHE 59 - HA PHE 59 4.52 +/- 0.20 4.835% * 23.9456% (0.80 1.97 56.85) = 1.588% kept HN LYS+ 66 - HA PHE 59 7.62 +/- 0.39 0.215% * 0.0938% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 8.86 +/- 0.33 0.086% * 0.1843% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 20.66 +/- 0.38 0.001% * 0.1599% (0.53 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 4.0, residual support = 20.8: HN PHE 60 - HB3 PHE 59 3.71 +/- 0.27 85.855% * 98.7555% (0.61 4.01 20.84) = 99.972% kept HN GLN 116 - HB3 PHE 59 5.40 +/- 0.59 11.947% * 0.1424% (0.18 0.02 0.02) = 0.020% HN THR 118 - HB3 PHE 59 6.98 +/- 0.37 2.194% * 0.3052% (0.38 0.02 5.36) = 0.008% HN GLU- 15 - HB3 PHE 59 19.56 +/- 1.02 0.004% * 0.7970% (0.98 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.11 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.93, residual support = 71.5: QD PHE 60 - HA PHE 60 2.56 +/- 0.14 96.310% * 99.1027% (1.00 3.93 71.52) = 99.995% kept QE PHE 59 - HA PHE 60 5.01 +/- 0.62 3.489% * 0.1260% (0.25 0.02 20.84) = 0.005% HN LYS+ 66 - HA PHE 60 7.23 +/- 0.23 0.200% * 0.3668% (0.73 0.02 0.02) = 0.001% HN LYS+ 81 - HA PHE 60 20.73 +/- 0.51 0.000% * 0.4045% (0.80 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.94, residual support = 71.5: O HN PHE 60 - HA PHE 60 2.80 +/- 0.03 99.907% * 98.9888% (0.61 4.94 71.52) = 100.000% kept HN THR 118 - HA PHE 60 10.17 +/- 0.34 0.045% * 0.2479% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 10.30 +/- 0.46 0.042% * 0.1157% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 14.75 +/- 1.01 0.005% * 0.6476% (0.98 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.73, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 5.05, residual support = 41.5: O HN ALA 61 - HA PHE 60 3.63 +/- 0.01 99.944% * 98.3647% (0.84 5.05 41.52) = 100.000% kept HN ALA 91 - HA PHE 60 16.76 +/- 0.71 0.011% * 0.4186% (0.90 0.02 0.02) = 0.000% HN TRP 27 - HA PHE 60 17.43 +/- 0.48 0.008% * 0.4626% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 15.78 +/- 0.35 0.015% * 0.2093% (0.45 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 16.93 +/- 0.31 0.010% * 0.2456% (0.53 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 17.30 +/- 0.47 0.009% * 0.2272% (0.49 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 20.16 +/- 0.46 0.003% * 0.0720% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2732 (4.29, 3.40, 40.02 ppm): 12 chemical-shift based assignments, quality = 0.153, support = 0.743, residual support = 0.735: HA ALA 57 - HB2 PHE 60 4.10 +/- 0.32 94.546% * 42.7977% (0.15 0.75 0.74) = 99.028% kept HA ASP- 44 - HB2 PHE 60 7.05 +/- 0.88 5.258% * 7.3803% (1.00 0.02 1.16) = 0.950% HB THR 77 - HB2 PHE 60 15.42 +/- 0.47 0.037% * 7.2502% (0.98 0.02 0.02) = 0.006% HA ILE 103 - HB2 PHE 60 16.50 +/- 0.61 0.025% * 6.8280% (0.92 0.02 0.02) = 0.004% HA GLU- 14 - HB2 PHE 60 15.75 +/- 1.27 0.040% * 3.0409% (0.41 0.02 0.02) = 0.003% HA1 GLY 51 - HB2 PHE 60 15.31 +/- 0.84 0.038% * 2.7761% (0.38 0.02 0.02) = 0.003% HA THR 39 - HB2 PHE 60 17.07 +/- 0.83 0.022% * 3.6004% (0.49 0.02 0.02) = 0.002% HA GLU- 79 - HB2 PHE 60 18.16 +/- 0.55 0.014% * 4.1877% (0.57 0.02 0.02) = 0.001% HA SER 85 - HB2 PHE 60 20.83 +/- 0.63 0.006% * 7.2502% (0.98 0.02 0.02) = 0.001% HA MET 11 - HB2 PHE 60 23.36 +/- 2.68 0.004% * 7.3967% (1.00 0.02 0.02) = 0.001% HA ALA 12 - HB2 PHE 60 21.37 +/- 1.47 0.005% * 3.8916% (0.53 0.02 0.02) = 0.001% HA ASP- 86 - HB2 PHE 60 21.05 +/- 0.65 0.006% * 3.6004% (0.49 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 4 structures by 0.36 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 = 71.5: O QD PHE 60 - HB2 PHE 60 2.60 +/- 0.08 99.889% * 98.8203% (0.76 3.76 71.52) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 8.66 +/- 0.25 0.077% * 0.1911% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 10.37 +/- 0.56 0.026% * 0.1360% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 12.89 +/- 0.59 0.007% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 19.24 +/- 0.69 0.001% * 0.6812% (0.99 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2734 (7.74, 3.40, 40.02 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 4.85, residual support = 41.5: HN ALA 61 - HB2 PHE 60 2.80 +/- 0.20 99.985% * 95.7013% (0.38 4.85 41.52) = 100.000% kept HD1 TRP 87 - HB2 PHE 60 15.47 +/- 0.69 0.004% * 0.9425% (0.90 0.02 0.02) = 0.000% HN TRP 27 - HB2 PHE 60 16.28 +/- 0.60 0.003% * 0.8415% (0.80 0.02 0.02) = 0.000% HN ALA 91 - HB2 PHE 60 16.04 +/- 0.72 0.003% * 0.4711% (0.45 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 18.35 +/- 0.74 0.001% * 0.9701% (0.92 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 20.68 +/- 0.71 0.001% * 0.5529% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 17.42 +/- 0.62 0.002% * 0.1621% (0.15 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 19.95 +/- 0.97 0.001% * 0.3585% (0.34 0.02 0.02) = 0.000% Distance limit 3.43 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 = 71.5: O HN PHE 60 - HB2 PHE 60 3.20 +/- 0.31 99.914% * 98.9598% (0.61 4.80 71.52) = 100.000% kept HN GLU- 15 - HB2 PHE 60 14.05 +/- 1.20 0.019% * 0.6662% (0.98 0.02 0.02) = 0.000% HN THR 118 - HB2 PHE 60 12.54 +/- 0.39 0.029% * 0.2551% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 12.07 +/- 0.62 0.037% * 0.1190% (0.18 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.10 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.995, support = 3.21, residual support = 11.2: T QD1 LEU 63 - HA PHE 60 2.61 +/- 0.51 83.766% * 93.0614% (1.00 10.00 3.23 11.17) = 98.936% kept QD2 LEU 63 - HA PHE 60 4.20 +/- 0.71 15.763% * 5.3126% (0.57 1.00 2.02 11.17) = 1.063% kept QD2 LEU 115 - HA PHE 60 6.48 +/- 0.70 0.431% * 0.0777% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA PHE 60 10.47 +/- 0.34 0.023% * 0.9306% (1.00 10.00 0.02 0.45) = 0.000% T QD1 LEU 104 - HA PHE 60 11.92 +/- 0.48 0.010% * 0.5269% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 14.62 +/- 0.73 0.004% * 0.0745% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 14.45 +/- 0.59 0.003% * 0.0163% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 11.2: T HB2 LEU 63 - HA PHE 60 2.33 +/- 0.50 99.081% * 98.8172% (0.92 10.00 1.50 11.17) = 99.999% kept HB3 ASP- 44 - HA PHE 60 6.38 +/- 0.72 0.765% * 0.1399% (0.98 1.00 0.02 1.16) = 0.001% HB3 PRO 93 - HA PHE 60 8.45 +/- 0.50 0.095% * 0.1238% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 12.82 +/- 0.78 0.008% * 0.1377% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 14.10 +/- 0.77 0.005% * 0.1424% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 11.05 +/- 0.39 0.019% * 0.0220% (0.15 1.00 0.02 0.45) = 0.000% HG3 LYS+ 106 - HA PHE 60 12.88 +/- 0.57 0.008% * 0.0441% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 14.52 +/- 0.41 0.004% * 0.0866% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA PHE 60 15.38 +/- 0.55 0.002% * 0.1280% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA PHE 60 12.92 +/- 0.37 0.007% * 0.0318% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 16.72 +/- 0.51 0.001% * 0.1192% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 17.18 +/- 0.68 0.001% * 0.0980% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 16.73 +/- 0.72 0.002% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 20.72 +/- 0.95 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 21.67 +/- 0.49 0.000% * 0.0356% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 2739 (0.77, 3.74, 54.57 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 0.987, residual support = 3.33: T QG2 VAL 18 - HA ALA 61 2.69 +/- 0.42 99.746% * 93.9182% (0.34 10.00 0.99 3.33) = 99.999% kept QD2 LEU 73 - HA ALA 61 8.94 +/- 0.29 0.097% * 0.4841% (0.87 1.00 0.02 0.02) = 0.001% QD1 ILE 56 - HA ALA 61 9.20 +/- 0.22 0.082% * 0.3385% (0.61 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - HA ALA 61 14.17 +/- 0.41 0.006% * 4.2654% (0.76 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HA ALA 61 10.16 +/- 0.39 0.050% * 0.1392% (0.25 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ALA 61 11.94 +/- 0.38 0.018% * 0.3160% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 61 16.74 +/- 0.77 0.002% * 0.5386% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.08 A, kept. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 1.99, residual support = 5.84: T QB ALA 64 - HA ALA 61 3.14 +/- 0.31 99.689% * 98.7419% (0.34 10.00 1.99 5.84) = 99.999% kept QD1 LEU 115 - HA ALA 61 8.68 +/- 0.53 0.276% * 0.1649% (0.57 1.00 0.02 0.02) = 0.000% T QG1 VAL 75 - HA ALA 61 12.44 +/- 0.94 0.035% * 1.0932% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 5.84: HN ALA 64 - HA ALA 61 3.67 +/- 0.10 100.000% *100.0000% (0.84 0.75 5.84) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2742 (7.74, 3.74, 54.57 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 2.73, residual support = 17.8: O HN ALA 61 - HA ALA 61 2.79 +/- 0.03 99.994% * 92.6164% (0.38 2.73 17.83) = 100.000% kept HN THR 39 - HA ALA 61 18.26 +/- 0.64 0.001% * 1.6663% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 17.81 +/- 0.49 0.001% * 1.4454% (0.80 0.02 0.02) = 0.000% HD1 TRP 87 - HA ALA 61 18.82 +/- 0.52 0.001% * 1.6188% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 19.75 +/- 0.73 0.001% * 0.8093% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 20.89 +/- 0.47 0.001% * 0.9497% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 21.62 +/- 1.10 0.000% * 0.6157% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 20.62 +/- 0.41 0.001% * 0.2785% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2743 (7.27, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.7, residual support = 71.5: O QD PHE 60 - HB3 PHE 60 2.30 +/- 0.07 98.242% * 98.3191% (0.73 3.70 71.52) = 99.996% kept HN PHE 59 - HB3 PHE 60 4.60 +/- 0.30 1.549% * 0.2034% (0.28 0.02 20.84) = 0.003% QE PHE 59 - HB3 PHE 60 6.67 +/- 0.48 0.185% * 0.4732% (0.65 0.02 20.84) = 0.001% HN LYS+ 66 - HB3 PHE 60 9.29 +/- 0.24 0.024% * 0.7298% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 19.66 +/- 0.77 0.000% * 0.2745% (0.38 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.21, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 4.94, residual support = 71.5: O HN PHE 60 - HB3 PHE 60 1.99 +/- 0.26 99.999% * 98.3200% (0.20 4.94 71.52) = 100.000% kept HN GLU- 15 - HB3 PHE 60 15.52 +/- 1.02 0.001% * 1.6800% (0.84 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 15.68 +/- 0.65 46.784% * 23.9067% (0.95 0.02 0.02) = 56.872% kept HN THR 39 - HB3 PHE 60 19.56 +/- 0.60 12.420% * 23.3294% (0.92 0.02 0.02) = 14.733% kept HN TRP 27 - HB3 PHE 60 17.42 +/- 0.52 24.940% * 8.6206% (0.34 0.02 0.02) = 10.932% kept HN LYS+ 102 - HB3 PHE 60 20.46 +/- 0.91 9.707% * 20.2366% (0.80 0.02 0.02) = 9.989% kept HN GLU- 36 - HB3 PHE 60 21.99 +/- 0.58 6.149% * 23.9067% (0.95 0.02 0.02) = 7.474% kept Distance limit 3.52 A violated in 20 structures by 10.28 A, eliminated. Peak unassigned. Peak 2746 (4.12, 1.35, 18.25 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 2.0, residual support = 5.0: HA LYS+ 81 - QB ALA 84 2.34 +/- 0.19 99.987% * 55.2208% (0.33 1.00 2.00 5.00) = 99.998% kept T HA ASN 28 - QB ALA 84 12.15 +/- 0.45 0.006% * 14.9440% (0.89 10.00 0.02 0.02) = 0.002% T HA ALA 34 - QB ALA 84 18.54 +/- 0.49 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 15.30 +/- 1.07 0.002% * 1.4042% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 17.16 +/- 0.54 0.001% * 1.4518% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 17.44 +/- 1.85 0.001% * 0.9165% (0.55 1.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 13.64 +/- 0.41 0.003% * 0.2498% (0.15 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 26.69 +/- 0.94 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 18.85 +/- 0.50 0.000% * 0.6655% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 21.69 +/- 0.48 0.000% * 0.4037% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2747 (4.31, 1.35, 18.25 ppm): 9 chemical-shift based assignments, quality = 0.183, support = 2.21, residual support = 19.4: HA SER 85 - QB ALA 84 3.78 +/- 0.05 36.836% * 37.5352% (0.15 1.00 2.33 20.73) = 93.629% kept HA ASP- 86 - QB ALA 84 6.50 +/- 0.08 1.431% * 51.2676% (0.84 1.00 0.57 0.02) = 4.968% kept HB THR 77 - QB ALA 84 3.47 +/- 0.74 60.598% * 0.3225% (0.15 1.00 0.02 0.02) = 1.323% kept T HA ASP- 44 - QB ALA 84 9.51 +/- 0.50 0.143% * 4.1362% (0.19 10.00 0.02 0.02) = 0.040% HA TRP 87 - QB ALA 84 6.91 +/- 0.12 0.987% * 0.5811% (0.27 1.00 0.02 0.02) = 0.039% HA LEU 104 - QB ALA 84 18.09 +/- 0.44 0.003% * 2.0170% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB ALA 84 22.38 +/- 1.27 0.001% * 1.9294% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB ALA 84 25.92 +/- 1.91 0.000% * 1.7457% (0.81 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 84 27.22 +/- 3.04 0.000% * 0.4653% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.13 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 4.28, residual support = 18.4: O HN ALA 84 - QB ALA 84 2.02 +/- 0.05 99.962% * 94.8420% (0.30 4.28 18.45) = 100.000% kept HZ2 TRP 87 - QB ALA 84 8.27 +/- 0.24 0.022% * 1.0420% (0.70 0.02 0.02) = 0.000% HD21 ASN 28 - QB ALA 84 9.98 +/- 0.81 0.008% * 1.2870% (0.87 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 10.40 +/- 0.49 0.006% * 0.2513% (0.17 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 14.90 +/- 0.68 0.001% * 0.9857% (0.66 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 14.91 +/- 0.45 0.001% * 0.4429% (0.30 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 18.11 +/- 0.59 0.000% * 1.1491% (0.77 0.02 0.02) = 0.000% Distance limit 2.89 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 2.65 +/- 0.13 98.454% * 98.8043% (0.77 3.87 20.73) = 99.997% kept HN LEU 80 - QB ALA 84 5.46 +/- 0.50 1.534% * 0.1969% (0.30 0.02 0.02) = 0.003% HN GLN 32 - QB ALA 84 15.29 +/- 0.37 0.003% * 0.6380% (0.97 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 84 12.83 +/- 1.07 0.009% * 0.0984% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 17.06 +/- 0.46 0.001% * 0.2623% (0.40 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.926, support = 0.02, residual support = 26.2: HN LEU 123 - QB ALA 120 4.06 +/- 0.14 94.941% * 42.6516% (0.94 0.02 27.06) = 96.841% kept HN ALA 124 - QB ALA 120 6.63 +/- 0.23 5.050% * 26.1005% (0.57 0.02 0.02) = 3.152% kept HE21 GLN 17 - QB ALA 120 19.18 +/- 1.02 0.009% * 31.2479% (0.69 0.02 0.02) = 0.007% Distance limit 2.71 A violated in 20 structures by 1.31 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 1.85, residual support = 5.58: T HA SER 117 - QB ALA 120 3.16 +/- 0.10 99.970% * 99.0368% (0.54 10.00 1.85 5.58) = 100.000% kept HA ALA 57 - QB ALA 120 14.20 +/- 0.12 0.012% * 0.1791% (0.89 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 16.69 +/- 1.04 0.005% * 0.1072% (0.54 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 14.73 +/- 0.56 0.010% * 0.0332% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 20.75 +/- 0.51 0.001% * 0.1301% (0.65 1.00 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 25.78 +/- 0.71 0.000% * 0.4215% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 27.13 +/- 0.43 0.000% * 0.0922% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.05 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 3.98, residual support = 17.8: O HN ALA 61 - QB ALA 61 2.11 +/- 0.06 99.964% * 96.8354% (0.97 3.98 17.83) = 100.000% kept HN ALA 91 - QB ALA 110 9.08 +/- 0.44 0.017% * 0.3694% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.45 +/- 0.51 0.013% * 0.3597% (0.71 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 14.58 +/- 0.23 0.001% * 0.2706% (0.54 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 16.33 +/- 0.43 0.000% * 0.4517% (0.90 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 16.77 +/- 0.61 0.000% * 0.4992% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 12.97 +/- 0.40 0.002% * 0.1036% (0.21 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 18.50 +/- 0.37 0.000% * 0.3657% (0.73 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 18.60 +/- 0.28 0.000% * 0.3342% (0.66 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 16.80 +/- 0.50 0.000% * 0.1400% (0.28 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.24 +/- 0.52 0.000% * 0.1554% (0.31 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 22.20 +/- 0.36 0.000% * 0.1150% (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 2.55 +/- 0.16 99.809% * 97.0568% (0.87 2.12 9.58) = 99.999% kept HN PHE 45 - QB ALA 110 7.91 +/- 0.23 0.118% * 0.6828% (0.65 0.02 0.02) = 0.001% HN PHE 45 - QB ALA 61 10.54 +/- 0.52 0.022% * 0.5053% (0.48 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 12.08 +/- 0.35 0.010% * 0.6775% (0.64 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 10.22 +/- 0.37 0.026% * 0.2172% (0.21 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 11.10 +/- 0.27 0.015% * 0.2935% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 19.29 +/- 0.47 0.001% * 0.2411% (0.23 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 20.76 +/- 0.38 0.000% * 0.3258% (0.31 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2755 (7.86, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 2.77, residual support = 8.19: HN ASP- 62 - QB ALA 61 2.70 +/- 0.10 89.730% * 84.8260% (1.00 2.79 8.29) = 98.769% kept HN PHE 55 - QB ALA 110 4.20 +/- 0.53 7.792% * 12.0538% (0.33 1.19 0.41) = 1.219% kept HN ARG+ 54 - QB ALA 110 5.07 +/- 0.45 2.343% * 0.3914% (0.64 0.02 0.02) = 0.012% HN ARG+ 54 - QB ALA 61 9.86 +/- 0.77 0.045% * 0.5289% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 9.24 +/- 0.57 0.063% * 0.2734% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 10.65 +/- 0.49 0.025% * 0.4502% (0.74 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 16.06 +/- 0.50 0.002% * 0.5977% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 19.35 +/- 0.35 0.001% * 0.4423% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 19.41 +/- 0.48 0.001% * 0.2507% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 24.03 +/- 0.28 0.000% * 0.1855% (0.30 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2756 (4.32, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.847, support = 0.02, residual support = 0.02: HA LEU 104 - HB2 ASP- 62 18.18 +/- 0.88 37.211% * 28.1529% (1.00 0.02 0.02) = 45.557% kept HA GLU- 14 - HB2 ASP- 62 17.76 +/- 0.91 42.656% * 21.5631% (0.76 0.02 0.02) = 39.999% kept HA ALA 12 - HB2 ASP- 62 23.21 +/- 1.88 9.658% * 18.2527% (0.65 0.02 0.02) = 7.666% kept HA TRP 87 - HB2 ASP- 62 23.96 +/- 0.56 7.002% * 12.6499% (0.45 0.02 0.02) = 3.852% kept HA ASP- 86 - HB2 ASP- 62 26.92 +/- 0.52 3.472% * 19.3814% (0.69 0.02 0.02) = 2.926% kept Distance limit 3.36 A violated in 20 structures by 11.98 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 0.02, residual support = 0.02: HA LEU 104 - HB3 ASP- 62 18.30 +/- 0.79 35.547% * 10.2586% (0.98 1.00 0.02 0.02) = 34.493% kept HA GLU- 14 - HB3 ASP- 62 17.68 +/- 0.96 43.370% * 7.8573% (0.75 1.00 0.02 0.02) = 32.233% kept T HA ASP- 86 - HB3 ASP- 62 26.74 +/- 0.58 3.536% * 70.6236% (0.67 10.00 0.02 0.02) = 23.619% kept HA ALA 12 - HB3 ASP- 62 23.07 +/- 2.02 10.380% * 6.6511% (0.63 1.00 0.02 0.02) = 6.531% kept HA TRP 87 - HB3 ASP- 62 23.79 +/- 0.58 7.167% * 4.6095% (0.44 1.00 0.02 0.02) = 3.125% kept Distance limit 3.11 A violated in 20 structures by 12.17 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 1.01, residual support = 3.78: HN LYS+ 65 - HA ASP- 62 3.28 +/- 0.20 100.000% *100.0000% (0.15 1.01 3.78) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 2759 (7.86, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.84, residual support = 41.0: O HN ASP- 62 - HA ASP- 62 2.81 +/- 0.03 99.988% * 98.6056% (1.00 3.84 41.02) = 100.000% kept HN ARG+ 54 - HA ASP- 62 15.41 +/- 0.73 0.004% * 0.4468% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 14.06 +/- 0.57 0.007% * 0.2309% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 20.25 +/- 0.65 0.001% * 0.5049% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 22.03 +/- 0.57 0.000% * 0.2118% (0.41 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2760 (7.60, 2.65, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: HN LEU 63 - HB2 ASP- 62 3.10 +/- 0.49 99.874% * 98.7155% (0.97 5.25 42.54) = 100.000% kept HN ILE 56 - HB2 ASP- 62 10.83 +/- 0.62 0.099% * 0.3493% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 13.19 +/- 0.43 0.025% * 0.2049% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 21.58 +/- 0.59 0.001% * 0.1896% (0.49 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 24.17 +/- 0.85 0.001% * 0.2675% (0.69 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 24.31 +/- 0.67 0.001% * 0.2049% (0.53 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 27.73 +/- 0.97 0.000% * 0.0682% (0.18 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 2761 (7.87, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB2 ASP- 62 2.67 +/- 0.39 99.994% * 98.1829% (0.69 3.84 41.02) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 14.31 +/- 0.84 0.005% * 0.7190% (0.97 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 21.08 +/- 0.76 0.001% * 0.4519% (0.61 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 22.88 +/- 0.81 0.000% * 0.6462% (0.87 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.04 A, kept. Peak 2762 (7.60, 2.45, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 5.25, residual support = 42.5: HN LEU 63 - HB3 ASP- 62 3.05 +/- 0.50 99.893% * 98.7155% (0.95 5.25 42.54) = 100.000% kept HN ILE 56 - HB3 ASP- 62 10.44 +/- 0.51 0.085% * 0.3493% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 12.95 +/- 0.72 0.020% * 0.2049% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 21.44 +/- 0.70 0.001% * 0.1896% (0.48 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 24.00 +/- 0.92 0.001% * 0.2675% (0.67 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 24.05 +/- 0.68 0.001% * 0.2049% (0.52 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 27.70 +/- 1.13 0.000% * 0.0682% (0.17 0.02 0.02) = 0.000% Distance limit 3.56 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 2.38 +/- 0.29 99.990% * 98.6056% (0.98 3.84 41.02) = 100.000% kept HN PHE 55 - HB3 ASP- 62 12.26 +/- 0.59 0.006% * 0.2309% (0.44 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 ASP- 62 13.91 +/- 0.65 0.003% * 0.4468% (0.85 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 20.99 +/- 0.79 0.000% * 0.5049% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 23.00 +/- 0.78 0.000% * 0.2118% (0.40 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.986, support = 1.97, residual support = 5.36: QB LYS+ 66 - HA LEU 63 2.79 +/- 0.42 96.483% * 47.5356% (1.00 1.91 5.50) = 96.686% kept QB LYS+ 65 - HA LEU 63 5.36 +/- 0.28 3.144% * 49.9669% (0.57 3.55 1.43) = 3.312% kept HG LEU 123 - HA LEU 63 7.67 +/- 0.70 0.323% * 0.2815% (0.57 0.02 0.02) = 0.002% HB2 LEU 71 - HA LEU 63 11.79 +/- 0.53 0.027% * 0.2616% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 63 13.87 +/- 0.37 0.009% * 0.4703% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 14.69 +/- 0.70 0.007% * 0.4459% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 16.64 +/- 0.48 0.003% * 0.4153% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 16.94 +/- 0.74 0.002% * 0.3415% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 17.53 +/- 1.13 0.002% * 0.2815% (0.57 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.04 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.514, support = 1.58, residual support = 5.38: HN LYS+ 66 - HA LEU 63 3.55 +/- 0.19 78.186% * 85.7894% (0.53 1.60 5.50) = 96.981% kept QE PHE 59 - HA LEU 63 4.61 +/- 0.53 19.851% * 10.3233% (0.14 0.75 1.66) = 2.963% kept QD PHE 60 - HA LEU 63 6.66 +/- 0.38 1.963% * 1.9631% (0.97 0.02 11.17) = 0.056% HN LYS+ 81 - HA LEU 63 25.15 +/- 0.60 0.001% * 1.9242% (0.95 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.02 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 243.3: O HN LEU 63 - HA LEU 63 2.76 +/- 0.03 99.983% * 99.0656% (1.00 7.54 243.32) = 100.000% kept HN ILE 56 - HA LEU 63 13.07 +/- 0.44 0.009% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 13.97 +/- 0.60 0.006% * 0.1913% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 18.78 +/- 0.48 0.001% * 0.0813% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 22.77 +/- 0.61 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 21.50 +/- 1.10 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 24.25 +/- 1.17 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2767 (3.93, 1.34, 41.55 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 11.2: T HA PHE 60 - HB2 LEU 63 2.33 +/- 0.50 99.713% * 98.4768% (0.49 10.00 1.50 11.17) = 100.000% kept HA ALA 120 - HB2 LEU 63 10.33 +/- 0.80 0.073% * 0.1419% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 11.54 +/- 0.82 0.035% * 0.2490% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 63 11.41 +/- 0.75 0.032% * 0.2644% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 LEU 63 7.76 +/- 0.25 0.124% * 0.0472% (0.18 1.00 0.02 1.43) = 0.000% HB THR 94 - HB2 LEU 63 12.61 +/- 0.30 0.007% * 0.2340% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 11.04 +/- 0.85 0.014% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 18.19 +/- 0.73 0.001% * 0.2603% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 18.89 +/- 0.61 0.001% * 0.2062% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 21.55 +/- 0.55 0.000% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2768 (6.48, 1.34, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 7.36, residual support = 55.0: HN ALA 64 - HB2 LEU 63 2.89 +/- 0.26 100.000% *100.0000% (0.57 7.36 55.05) = 100.000% kept Distance limit 3.63 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 = 2.58, residual support = 19.2: QE PHE 72 - HB2 LEU 63 3.11 +/- 0.65 99.985% * 99.3331% (0.99 2.58 19.23) = 100.000% kept HN ALA 47 - HB2 LEU 63 15.21 +/- 0.60 0.012% * 0.3479% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 19.12 +/- 0.64 0.003% * 0.3190% (0.41 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.04 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 8.02, residual support = 243.3: O HN LEU 63 - HB2 LEU 63 2.13 +/- 0.06 99.990% * 99.1208% (1.00 8.02 243.32) = 100.000% kept HN ILE 56 - HB2 LEU 63 10.90 +/- 0.48 0.006% * 0.2456% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.22 +/- 0.65 0.003% * 0.1800% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 16.74 +/- 0.65 0.000% * 0.0765% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 20.13 +/- 0.77 0.000% * 0.1800% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 19.51 +/- 1.11 0.000% * 0.1206% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 23.26 +/- 1.16 0.000% * 0.0765% (0.31 0.02 0.02) = 0.000% Distance limit 3.22 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 = 4.55, residual support = 42.5: HN ASP- 62 - HB2 LEU 63 4.32 +/- 0.10 99.746% * 98.5511% (0.76 4.55 42.54) = 99.999% kept HN PHE 55 - HB2 LEU 63 13.17 +/- 0.50 0.131% * 0.5087% (0.90 0.02 0.02) = 0.001% HN ARG+ 54 - HB2 LEU 63 14.30 +/- 0.65 0.080% * 0.2332% (0.41 0.02 0.02) = 0.000% HN LEU 31 - HB2 LEU 63 16.50 +/- 0.94 0.035% * 0.4738% (0.84 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 21.04 +/- 0.34 0.008% * 0.2332% (0.41 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.25 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.77, residual support = 55.0: HN ALA 64 - HB3 LEU 63 3.34 +/- 0.40 100.000% *100.0000% (0.57 6.77 55.05) = 100.000% kept Distance limit 3.95 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 = 3.17, residual support = 19.2: T HZ PHE 72 - HB3 LEU 63 2.78 +/- 0.95 99.985% * 99.9822% (0.87 10.00 3.17 19.23) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 14.53 +/- 0.73 0.015% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.06 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.61, residual support = 243.3: O HN LEU 63 - HB3 LEU 63 3.43 +/- 0.05 99.907% * 99.0743% (1.00 7.61 243.32) = 100.000% kept HN ILE 56 - HB3 LEU 63 12.48 +/- 0.49 0.044% * 0.2586% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 13.16 +/- 0.69 0.032% * 0.1895% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 16.27 +/- 0.76 0.009% * 0.0805% (0.31 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 19.09 +/- 1.34 0.004% * 0.1270% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 20.31 +/- 0.85 0.002% * 0.1895% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 22.30 +/- 1.33 0.001% * 0.0805% (0.31 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2775 (7.60, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 7.58, residual support = 243.3: HN LEU 63 - HG LEU 63 3.08 +/- 0.45 98.519% * 98.9457% (0.76 7.58 243.32) = 99.999% kept QE PHE 60 - HG LEU 63 6.94 +/- 0.70 1.396% * 0.0676% (0.20 0.02 11.17) = 0.001% HN ILE 56 - HG LEU 63 11.44 +/- 0.88 0.041% * 0.2209% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 11.75 +/- 0.85 0.037% * 0.0949% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 17.67 +/- 0.66 0.005% * 0.2609% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 20.93 +/- 1.13 0.002% * 0.3152% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 21.37 +/- 0.62 0.001% * 0.0949% (0.28 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 1 structures by 0.09 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.23, residual support = 11.2: T HA PHE 60 - QD1 LEU 63 2.61 +/- 0.51 98.282% * 88.3934% (0.14 10.00 3.23 11.17) = 99.992% kept HA LYS+ 121 - QD1 LEU 63 8.34 +/- 0.43 0.270% * 0.6029% (0.92 1.00 0.02 0.02) = 0.002% HA ALA 120 - QD1 LEU 63 8.12 +/- 0.27 0.249% * 0.6178% (0.95 1.00 0.02 0.02) = 0.002% QB SER 117 - QD1 LEU 63 8.00 +/- 0.29 0.200% * 0.3962% (0.61 1.00 0.02 0.02) = 0.001% HA LYS+ 121 - QD1 LEU 104 7.87 +/- 0.75 0.463% * 0.1476% (0.23 1.00 0.02 0.02) = 0.001% HB THR 94 - QD1 LEU 63 9.06 +/- 0.29 0.088% * 0.6303% (0.97 1.00 0.02 0.02) = 0.001% HA LYS+ 65 - QD1 LEU 63 8.56 +/- 0.20 0.143% * 0.3698% (0.57 1.00 0.02 1.43) = 0.001% T HA PHE 60 - QD1 LEU 73 10.47 +/- 0.34 0.044% * 0.8839% (0.14 10.00 0.02 0.45) = 0.000% HB THR 94 - QD1 LEU 73 11.31 +/- 0.79 0.036% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 63 11.17 +/- 0.59 0.032% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 73 11.89 +/- 0.73 0.018% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 12.52 +/- 0.49 0.016% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 10.98 +/- 0.62 0.042% * 0.1512% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 12.58 +/- 0.41 0.013% * 0.3698% (0.57 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 14.63 +/- 0.77 0.007% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 10.98 +/- 0.47 0.042% * 0.0970% (0.15 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 11.92 +/- 0.48 0.017% * 0.2164% (0.03 10.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 14.97 +/- 0.69 0.004% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 15.68 +/- 0.49 0.004% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 17.58 +/- 0.84 0.003% * 0.6029% (0.92 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 13.68 +/- 0.48 0.008% * 0.1543% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 18.31 +/- 0.72 0.002% * 0.6178% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 17.33 +/- 0.61 0.002% * 0.3962% (0.61 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 17.01 +/- 0.30 0.002% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 18.97 +/- 1.01 0.001% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 14.37 +/- 0.86 0.006% * 0.0905% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 15.62 +/- 0.88 0.003% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 18.39 +/- 0.49 0.001% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 22.18 +/- 0.59 0.000% * 0.1595% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 23.73 +/- 0.53 0.000% * 0.1387% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.03 A, kept. Peak 2777 (6.37, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 3.12, residual support = 18.4: T HZ3 TRP 27 - QD1 LEU 73 2.79 +/- 1.20 95.434% * 98.4449% (0.49 10.00 3.12 18.38) = 99.992% kept HZ PHE 45 - QD1 LEU 73 7.31 +/- 0.93 4.196% * 0.1469% (0.73 1.00 0.02 0.02) = 0.007% T HZ3 TRP 27 - QD1 LEU 63 10.62 +/- 0.62 0.123% * 0.9844% (0.49 10.00 0.02 0.02) = 0.001% HZ PHE 45 - QD1 LEU 63 11.09 +/- 0.66 0.140% * 0.1469% (0.73 1.00 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 12.80 +/- 0.80 0.040% * 0.2410% (0.12 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 13.22 +/- 0.94 0.067% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 7 structures by 0.29 A, kept. Peak 2778 (7.28, 0.58, 26.34 ppm): 15 chemical-shift based assignments, quality = 0.576, support = 0.879, residual support = 3.91: QE PHE 59 - QD1 LEU 63 2.36 +/- 0.25 88.455% * 25.0864% (0.49 0.78 1.66) = 76.394% kept QD PHE 60 - QD1 LEU 63 3.61 +/- 0.58 10.099% * 67.8359% (0.87 1.19 11.17) = 23.584% kept HN LYS+ 66 - QD1 LEU 63 6.44 +/- 0.16 0.240% * 1.2437% (0.95 0.02 5.50) = 0.010% HN PHE 59 - QD1 LEU 63 5.38 +/- 0.74 1.075% * 0.2303% (0.18 0.02 1.66) = 0.009% QD PHE 60 - QD1 LEU 73 8.23 +/- 0.32 0.061% * 1.1405% (0.87 0.02 0.45) = 0.002% QE PHE 59 - QD1 LEU 104 8.99 +/- 0.30 0.034% * 0.1566% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 73 11.78 +/- 0.53 0.007% * 0.6917% (0.53 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 73 12.84 +/- 0.26 0.004% * 1.2437% (0.95 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 73 11.74 +/- 0.82 0.006% * 0.6400% (0.49 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 11.24 +/- 0.63 0.009% * 0.2792% (0.21 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 12.28 +/- 0.59 0.005% * 0.3044% (0.23 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 14.64 +/- 0.37 0.002% * 0.2303% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 18.27 +/- 0.46 0.000% * 0.6917% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 15.05 +/- 0.31 0.002% * 0.0564% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 21.77 +/- 0.57 0.000% * 0.1693% (0.13 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.754, support = 6.29, residual support = 234.1: HN LEU 63 - QD1 LEU 63 3.60 +/- 0.26 63.787% * 74.1473% (0.76 6.49 243.32) = 96.100% kept QE PHE 60 - QD1 LEU 63 4.20 +/- 0.55 28.631% * 3.7587% (0.20 1.27 11.17) = 2.187% kept HD21 ASN 28 - QD1 LEU 73 6.22 +/- 0.92 4.175% * 20.0730% (0.92 1.46 0.37) = 1.703% kept HZ2 TRP 87 - QD1 LEU 73 7.13 +/- 0.57 1.353% * 0.2284% (0.76 0.02 0.02) = 0.006% HN ILE 56 - QD1 LEU 63 8.77 +/- 0.72 0.325% * 0.1933% (0.65 0.02 0.02) = 0.001% QE PHE 60 - QD1 LEU 73 7.37 +/- 0.36 0.930% * 0.0591% (0.20 0.02 0.45) = 0.001% HN LYS+ 111 - QD1 LEU 63 8.63 +/- 0.65 0.362% * 0.0831% (0.28 0.02 0.02) = 0.001% HN LEU 63 - QD1 LEU 73 12.20 +/- 0.36 0.045% * 0.2284% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 73 10.66 +/- 0.55 0.107% * 0.0831% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 12.95 +/- 0.43 0.033% * 0.2284% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 15.96 +/- 0.78 0.010% * 0.2759% (0.92 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 12.15 +/- 0.38 0.047% * 0.0559% (0.19 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 15.61 +/- 0.60 0.010% * 0.1933% (0.65 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 12.80 +/- 0.61 0.035% * 0.0559% (0.19 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 10.55 +/- 0.83 0.107% * 0.0145% (0.05 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 15.97 +/- 0.45 0.009% * 0.0831% (0.28 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 16.81 +/- 0.68 0.007% * 0.0831% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 16.52 +/- 1.00 0.008% * 0.0675% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 15.33 +/- 0.48 0.012% * 0.0203% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 17.95 +/- 0.48 0.004% * 0.0473% (0.16 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 18.68 +/- 0.54 0.004% * 0.0203% (0.07 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.05 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.23, residual support = 19.9: O HN ALA 64 - HA ALA 64 2.84 +/- 0.03 100.000% *100.0000% (0.97 4.23 19.87) = 100.000% kept Distance limit 3.43 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 = 0.797, support = 3.06, residual support = 40.7: T QD PHE 72 - HA ALA 64 2.85 +/- 0.25 68.116% * 60.4788% (0.87 10.00 3.13 40.69) = 76.602% kept T HZ PHE 72 - HA ALA 64 3.32 +/- 0.33 31.878% * 39.4733% (0.57 10.00 2.82 40.69) = 23.398% kept QE PHE 45 - HA ALA 64 13.30 +/- 0.42 0.006% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2785 (7.34, 2.84, 53.98 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 0.974, residual support = 4.08: HN LEU 67 - HA ALA 64 3.03 +/- 0.21 99.655% * 91.1809% (0.87 0.97 4.08) = 99.992% kept QE PHE 95 - HA ALA 64 8.19 +/- 0.61 0.318% * 2.1157% (0.98 0.02 0.15) = 0.007% HE3 TRP 27 - HA ALA 64 13.91 +/- 0.62 0.012% * 1.2220% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 15.59 +/- 0.77 0.006% * 1.3963% (0.65 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 17.59 +/- 0.44 0.003% * 2.1394% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 15.67 +/- 0.51 0.006% * 0.8101% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 24.23 +/- 1.86 0.000% * 1.1356% (0.53 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2786 (0.76, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 2.27, residual support = 8.59: QG2 VAL 18 - QB ALA 64 2.44 +/- 0.48 98.458% * 95.5737% (0.84 2.27 8.59) = 99.993% kept QD2 LEU 73 - QB ALA 64 5.62 +/- 0.23 1.013% * 0.3777% (0.38 0.02 0.15) = 0.004% QD1 ILE 19 - QB ALA 64 7.10 +/- 0.58 0.282% * 0.3777% (0.38 0.02 0.02) = 0.001% QG1 VAL 43 - QB ALA 64 8.47 +/- 0.26 0.084% * 0.9863% (0.98 0.02 0.02) = 0.001% QG1 VAL 41 - QB ALA 64 9.49 +/- 0.41 0.046% * 0.9974% (0.99 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 64 9.43 +/- 0.41 0.044% * 0.7307% (0.73 0.02 0.02) = 0.000% QD1 ILE 56 - QB ALA 64 9.23 +/- 0.39 0.051% * 0.1762% (0.18 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 11.70 +/- 0.74 0.012% * 0.5294% (0.53 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 12.20 +/- 0.56 0.010% * 0.2509% (0.25 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.04 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.93, support = 1.04, residual support = 5.05: QB ALA 61 - QB ALA 64 4.32 +/- 0.21 57.038% * 13.0321% (0.92 0.75 5.84) = 47.545% kept HB3 LEU 67 - QB ALA 64 5.27 +/- 0.41 19.640% * 25.9749% (0.99 1.39 4.08) = 32.631% kept QG LYS+ 66 - QB ALA 64 6.12 +/- 0.54 7.840% * 22.4428% (0.98 1.22 7.57) = 11.255% kept HG LEU 73 - QB ALA 64 7.19 +/- 0.31 2.791% * 23.2263% (0.87 1.42 0.15) = 4.146% kept HG12 ILE 19 - QB ALA 64 6.95 +/- 0.68 3.909% * 9.8499% (0.65 0.81 0.02) = 2.463% kept HG LEU 67 - QB ALA 64 6.37 +/- 0.72 7.259% * 4.1907% (0.28 0.80 4.08) = 1.946% kept HG LEU 40 - QB ALA 64 9.06 +/- 0.93 0.814% * 0.1413% (0.38 0.02 0.02) = 0.007% QB ALA 110 - QB ALA 64 11.32 +/- 0.42 0.179% * 0.2734% (0.73 0.02 0.02) = 0.003% HB3 LEU 115 - QB ALA 64 10.37 +/- 0.94 0.325% * 0.1413% (0.38 0.02 0.02) = 0.003% HG LEU 80 - QB ALA 64 14.30 +/- 0.88 0.046% * 0.2877% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 121 - QB ALA 64 13.55 +/- 1.88 0.113% * 0.0581% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 17.78 +/- 1.27 0.013% * 0.2877% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 15.15 +/- 0.81 0.032% * 0.0939% (0.25 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.22 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.95, support = 1.96, residual support = 4.41: HB3 LEU 67 - HA ALA 64 4.10 +/- 0.52 70.292% * 35.4741% (0.99 1.95 4.08) = 84.474% kept QG LYS+ 66 - HA ALA 64 6.31 +/- 0.48 6.001% * 43.0096% (0.98 2.39 7.57) = 8.744% kept HG LEU 67 - HA ALA 64 5.44 +/- 0.60 18.173% * 8.8659% (0.28 1.73 4.08) = 5.458% kept QB ALA 61 - HA ALA 64 6.76 +/- 0.16 3.566% * 10.8398% (0.92 0.64 5.84) = 1.309% kept HG LEU 73 - HA ALA 64 9.17 +/- 0.28 0.580% * 0.3190% (0.87 0.02 0.15) = 0.006% HG12 ILE 19 - HA ALA 64 9.77 +/- 0.88 0.475% * 0.2379% (0.65 0.02 0.02) = 0.004% HG LEU 40 - HA ALA 64 9.18 +/- 1.02 0.650% * 0.1380% (0.38 0.02 0.02) = 0.003% HB3 LEU 115 - HA ALA 64 12.48 +/- 1.04 0.103% * 0.1380% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HA ALA 64 14.36 +/- 0.47 0.038% * 0.2670% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 14.69 +/- 2.40 0.098% * 0.0567% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 18.38 +/- 1.14 0.009% * 0.2810% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 19.85 +/- 1.60 0.006% * 0.2810% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 19.37 +/- 1.01 0.007% * 0.0917% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.04 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.47, residual support = 40.7: T HB3 PHE 72 - QB ALA 64 2.77 +/- 0.33 97.069% * 99.3598% (0.76 10.00 2.47 40.69) = 99.996% kept QG GLU- 15 - QB ALA 64 6.17 +/- 0.94 1.600% * 0.1230% (0.95 1.00 0.02 0.02) = 0.002% QG GLU- 14 - QB ALA 64 8.39 +/- 1.53 0.735% * 0.1086% (0.84 1.00 0.02 0.02) = 0.001% HB2 ASP- 44 - QB ALA 64 6.86 +/- 0.41 0.500% * 0.1128% (0.87 1.00 0.02 0.02) = 0.001% HG12 ILE 119 - QB ALA 64 9.69 +/- 0.89 0.073% * 0.0443% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 13.85 +/- 1.92 0.014% * 0.1166% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 17.12 +/- 0.62 0.002% * 0.0893% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 15.67 +/- 0.95 0.004% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 16.86 +/- 1.03 0.003% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 1.99, residual support = 5.84: T HA ALA 61 - QB ALA 64 3.14 +/- 0.31 98.703% * 99.8131% (1.00 10.00 1.99 5.84) = 99.999% kept HD2 PRO 68 - QB ALA 64 6.90 +/- 0.41 1.072% * 0.0929% (0.92 1.00 0.02 0.02) = 0.001% HD3 PRO 58 - QB ALA 64 9.30 +/- 0.29 0.156% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 11.06 +/- 0.26 0.059% * 0.0251% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 14.96 +/- 0.65 0.010% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2791 (3.99, 0.40, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 1.84, residual support = 8.59: HA VAL 18 - QB ALA 64 3.06 +/- 0.40 98.946% * 92.8642% (0.90 1.84 8.59) = 99.994% kept HA VAL 70 - QB ALA 64 7.18 +/- 0.50 0.959% * 0.4639% (0.41 0.02 0.02) = 0.005% HA GLN 116 - QB ALA 64 11.74 +/- 0.58 0.041% * 0.4639% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 13.35 +/- 0.45 0.020% * 0.8193% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 14.99 +/- 0.44 0.009% * 0.9787% (0.87 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 14.77 +/- 0.48 0.010% * 0.8193% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 16.01 +/- 0.63 0.006% * 1.0674% (0.95 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 15.87 +/- 1.12 0.006% * 0.5936% (0.53 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 19.37 +/- 0.55 0.002% * 1.0674% (0.95 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 19.72 +/- 0.39 0.002% * 0.8623% (0.76 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 2792 (4.44, 0.40, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 2.45: T HA GLN 17 - QB ALA 64 2.62 +/- 0.41 99.733% * 94.1711% (0.49 10.00 1.22 2.45) = 99.992% kept T HA VAL 42 - QB ALA 64 7.94 +/- 0.49 0.222% * 3.0999% (0.98 10.00 0.02 0.02) = 0.007% T HA PHE 55 - QB ALA 64 12.66 +/- 0.71 0.012% * 2.1724% (0.69 10.00 0.02 0.02) = 0.000% HA THR 46 - QB ALA 64 12.03 +/- 0.55 0.015% * 0.1300% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 64 12.58 +/- 0.36 0.012% * 0.1187% (0.38 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 14.36 +/- 0.61 0.006% * 0.1539% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 17.98 +/- 0.71 0.001% * 0.1539% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 8.59: HN VAL 18 - QB ALA 64 3.23 +/- 0.38 99.942% * 99.5979% (1.00 2.25 8.59) = 100.000% kept HN SER 13 - QB ALA 64 12.42 +/- 0.94 0.043% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.36 +/- 0.56 0.016% * 0.1554% (0.18 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.01 A, kept. Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.95, residual support = 40.7: T QD PHE 72 - QB ALA 64 2.61 +/- 0.23 95.208% * 99.8558% (0.87 10.00 4.95 40.69) = 99.997% kept HZ PHE 72 - QB ALA 64 4.36 +/- 0.39 4.770% * 0.0652% (0.57 1.00 0.02 40.69) = 0.003% QE PHE 45 - QB ALA 64 10.67 +/- 0.38 0.022% * 0.0791% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2796 (6.48, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.23, residual support = 19.9: O HN ALA 64 - QB ALA 64 2.10 +/- 0.07 100.000% *100.0000% (0.57 4.23 19.87) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2797 (6.92, 3.96, 58.29 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.08, residual support = 163.4: O HN LYS+ 65 - HA LYS+ 65 2.79 +/- 0.03 99.995% * 99.9629% (0.71 6.08 163.36) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 14.57 +/- 0.66 0.005% * 0.0371% (0.08 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2798 (8.65, 3.96, 58.29 ppm): 6 chemical-shift based assignments, quality = 0.861, support = 0.02, residual support = 0.02: HN GLY 16 - HA LYS+ 65 5.97 +/- 0.89 87.227% * 34.8898% (0.87 0.02 0.02) = 98.531% kept HN SER 117 - HA LYS+ 121 8.58 +/- 0.23 12.483% * 3.1809% (0.08 0.02 0.02) = 1.286% kept HN SER 117 - HA LYS+ 65 17.53 +/- 0.63 0.175% * 28.1870% (0.71 0.02 0.02) = 0.160% HN GLY 16 - HA LYS+ 121 19.20 +/- 0.87 0.096% * 3.9373% (0.10 0.02 0.02) = 0.012% HN SER 82 - HA LYS+ 65 27.10 +/- 0.55 0.012% * 26.7825% (0.67 0.02 0.02) = 0.010% HN SER 82 - HA LYS+ 121 30.27 +/- 0.70 0.006% * 3.0224% (0.08 0.02 0.02) = 0.001% Distance limit 3.34 A violated in 19 structures by 2.49 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.85, residual support = 28.1: HN LYS+ 65 - QB ALA 64 2.58 +/- 0.20 100.000% *100.0000% (0.31 4.85 28.10) = 100.000% kept Distance limit 3.22 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 = 40.7: QE PHE 72 - HA ALA 64 2.53 +/- 0.16 99.999% * 99.3449% (0.65 4.07 40.69) = 100.000% kept HD22 ASN 28 - HA ALA 64 18.12 +/- 0.42 0.001% * 0.6551% (0.87 0.02 0.02) = 0.000% Distance limit 3.37 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 = 1.76, residual support = 3.78: HA ASP- 62 - QB LYS+ 65 2.18 +/- 0.36 99.998% * 97.7931% (0.80 1.76 3.78) = 100.000% kept HA SER 117 - QB LYS+ 65 14.28 +/- 0.64 0.002% * 0.3090% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 19.49 +/- 0.53 0.000% * 0.7858% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 26.07 +/- 0.51 0.000% * 0.8979% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 22.98 +/- 0.45 0.000% * 0.2142% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 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 = 6.79, residual support = 163.4: O HN LYS+ 65 - QB LYS+ 65 2.18 +/- 0.15 100.000% *100.0000% (0.76 6.79 163.36) = 100.000% kept Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2803 (7.29, 1.80, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 6.01, residual support = 27.9: HN LYS+ 66 - QB LYS+ 65 2.98 +/- 0.11 99.561% * 98.7216% (0.53 6.01 27.88) = 99.998% kept QD PHE 60 - QB LYS+ 65 8.02 +/- 0.12 0.267% * 0.6029% (0.97 0.02 0.02) = 0.002% QE PHE 59 - QB LYS+ 65 8.63 +/- 0.26 0.172% * 0.0845% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 24.10 +/- 0.51 0.000% * 0.5910% (0.95 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.06 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.41, residual support = 163.4: HN LYS+ 65 - HG2 LYS+ 65 2.98 +/- 0.63 100.000% *100.0000% (0.31 5.41 163.36) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.02 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.863, support = 5.26, residual support = 161.0: O T HA LYS+ 65 - HG3 LYS+ 65 2.97 +/- 0.67 93.897% * 57.2471% (0.87 10.00 5.27 163.36) = 98.462% kept T HA GLN 32 - HG3 LYS+ 33 6.35 +/- 0.83 2.140% * 39.1477% (0.59 10.00 4.42 12.43) = 1.535% kept HA2 GLY 16 - HG3 LYS+ 65 6.25 +/- 1.56 3.565% * 0.0528% (0.80 1.00 0.02 0.02) = 0.003% T HA LYS+ 65 - HG3 LYS+ 33 16.39 +/- 1.15 0.006% * 0.4944% (0.75 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 16.31 +/- 1.49 0.006% * 0.3689% (0.56 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 12.13 +/- 0.71 0.036% * 0.0375% (0.06 10.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 8.98 +/- 0.49 0.243% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 33 14.00 +/- 1.52 0.021% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.11 +/- 0.92 0.002% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 17.20 +/- 1.75 0.007% * 0.0727% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 14.26 +/- 1.15 0.017% * 0.0296% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 19.88 +/- 0.77 0.002% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 17.15 +/- 1.05 0.005% * 0.0893% (0.14 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 19.28 +/- 0.89 0.002% * 0.1903% (0.29 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 22.97 +/- 0.91 0.001% * 0.4533% (0.69 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 24.87 +/- 1.51 0.001% * 0.4659% (0.71 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 15.04 +/- 0.46 0.010% * 0.0179% (0.27 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 16.40 +/- 0.50 0.006% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 20.97 +/- 2.02 0.002% * 0.0572% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 15.37 +/- 0.51 0.008% * 0.0124% (0.19 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 19.56 +/- 1.02 0.002% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 23.08 +/- 1.99 0.001% * 0.0771% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 20.24 +/- 1.14 0.002% * 0.0347% (0.53 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 21.33 +/- 1.39 0.001% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 21.41 +/- 1.59 0.002% * 0.0241% (0.36 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 21.72 +/- 1.50 0.001% * 0.0271% (0.41 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 18.16 +/- 0.84 0.003% * 0.0094% (0.14 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 19.66 +/- 0.97 0.002% * 0.0116% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 22.12 +/- 0.91 0.001% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 21.38 +/- 1.27 0.001% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 25.75 +/- 1.54 0.000% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 26.72 +/- 0.83 0.000% * 0.0528% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 24.04 +/- 2.00 0.001% * 0.0256% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 24.89 +/- 1.28 0.000% * 0.0369% (0.56 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 21.23 +/- 0.71 0.001% * 0.0100% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.40 +/- 0.66 0.001% * 0.0114% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 28.62 +/- 0.99 0.000% * 0.0427% (0.65 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.95 +/- 1.67 0.000% * 0.0494% (0.75 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 21.16 +/- 0.64 0.001% * 0.0069% (0.10 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.08 +/- 1.32 0.000% * 0.0466% (0.71 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 26.47 +/- 1.25 0.000% * 0.0234% (0.36 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 24.81 +/- 1.21 0.000% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.72 +/- 0.82 0.000% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 28.38 +/- 0.84 0.000% * 0.0134% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.05 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.66, residual support = 19.6: HN ASP- 105 - HG3 LYS+ 106 4.14 +/- 0.07 99.094% * 91.0700% (0.34 2.66 19.60) = 99.988% kept HN ASP- 105 - HG3 LYS+ 102 9.92 +/- 1.08 0.741% * 1.3300% (0.65 0.02 0.02) = 0.011% HN ALA 88 - HG3 LYS+ 106 13.80 +/- 0.50 0.074% * 0.4850% (0.24 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 33 18.17 +/- 0.95 0.015% * 1.4114% (0.69 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 18.77 +/- 0.77 0.012% * 1.6344% (0.80 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 18.35 +/- 1.12 0.014% * 0.9404% (0.46 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 16.52 +/- 1.85 0.031% * 0.3149% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 22.97 +/- 1.24 0.004% * 0.9979% (0.49 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 18.62 +/- 0.37 0.012% * 0.1322% (0.06 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 27.65 +/- 0.91 0.001% * 1.1556% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 27.72 +/- 0.65 0.001% * 0.2720% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 28.74 +/- 0.84 0.001% * 0.2563% (0.13 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.10 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.01, residual support = 114.7: O HN LYS+ 66 - HA LYS+ 66 2.88 +/- 0.03 99.876% * 98.4710% (0.53 5.01 114.74) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.89 +/- 0.26 0.035% * 0.7211% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 9.50 +/- 0.80 0.089% * 0.1011% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 29.27 +/- 0.55 0.000% * 0.7068% (0.95 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.95, residual support = 114.7: O HN LYS+ 66 - QB LYS+ 66 2.30 +/- 0.12 99.655% * 98.4531% (0.53 4.95 114.74) = 99.999% kept QE PHE 59 - QB LYS+ 66 6.33 +/- 0.85 0.304% * 0.1023% (0.14 0.02 0.02) = 0.000% QD PHE 60 - QB LYS+ 66 8.46 +/- 0.38 0.042% * 0.7295% (0.97 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 25.13 +/- 0.65 0.000% * 0.7151% (0.95 0.02 0.02) = 0.000% Distance limit 3.05 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 = 4.68, residual support = 114.7: HN LYS+ 66 - QG LYS+ 66 2.89 +/- 0.60 92.687% * 98.2100% (0.53 4.68 114.74) = 99.996% kept HN LYS+ 66 - HG LEU 67 6.07 +/- 0.95 5.516% * 0.0323% (0.04 0.02 10.47) = 0.002% QE PHE 59 - QG LYS+ 66 6.73 +/- 0.71 1.171% * 0.1079% (0.14 0.02 0.02) = 0.001% QD PHE 60 - QG LYS+ 66 9.06 +/- 0.65 0.122% * 0.7697% (0.97 0.02 0.02) = 0.001% QD PHE 60 - HG LEU 67 10.07 +/- 0.82 0.094% * 0.0593% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 9.01 +/- 2.15 0.410% * 0.0083% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 25.88 +/- 0.83 0.000% * 0.7544% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 26.51 +/- 1.01 0.000% * 0.0581% (0.07 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.73, residual support = 114.7: HN LYS+ 66 - QD LYS+ 66 3.66 +/- 0.71 90.413% * 98.1354% (0.53 4.73 114.74) = 99.995% kept QD PHE 60 - QD LYS+ 66 10.00 +/- 0.98 0.238% * 0.7605% (0.97 0.02 0.02) = 0.002% QE PHE 59 - QD LYS+ 66 7.85 +/- 1.33 1.232% * 0.1066% (0.14 0.02 0.02) = 0.001% QE PHE 59 - HD2 LYS+ 121 6.16 +/- 0.77 7.908% * 0.0133% (0.02 0.02 0.02) = 0.001% QD PHE 60 - HD2 LYS+ 121 12.05 +/- 1.17 0.121% * 0.0946% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 13.01 +/- 1.65 0.086% * 0.0516% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 26.89 +/- 1.08 0.001% * 0.7454% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 28.59 +/- 0.83 0.001% * 0.0927% (0.12 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.04 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.471, support = 2.99, residual support = 59.0: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 92.718% * 75.4866% (0.47 10.00 2.94 59.00) = 97.817% kept O HG LEU 67 - HB2 LEU 67 2.75 +/- 0.24 7.185% * 21.7294% (0.53 1.00 5.13 59.00) = 2.182% kept T HG LEU 40 - HB2 LEU 67 8.02 +/- 2.05 0.026% * 0.9747% (0.61 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB2 LEU 67 6.13 +/- 0.52 0.059% * 0.0975% (0.61 1.00 0.02 10.47) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.47 +/- 1.28 0.001% * 0.9747% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 8.89 +/- 0.74 0.006% * 0.0568% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.71 +/- 0.60 0.002% * 0.1126% (0.70 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.21 +/- 1.84 0.000% * 0.3244% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 11.79 +/- 1.70 0.002% * 0.0260% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.53 +/- 1.31 0.001% * 0.0324% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 18.64 +/- 2.40 0.000% * 0.1164% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 15.82 +/- 0.91 0.000% * 0.0324% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 20.31 +/- 1.04 0.000% * 0.0360% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 3.31, residual support = 59.0: O T QD1 LEU 67 - HB2 LEU 67 2.21 +/- 0.18 99.792% * 98.6993% (0.70 10.00 3.31 59.00) = 99.999% kept T QD2 LEU 40 - HB2 LEU 67 7.83 +/- 1.59 0.114% * 1.0025% (0.71 10.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB2 LEU 67 7.44 +/- 0.92 0.087% * 0.0316% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 13.30 +/- 1.80 0.003% * 0.0917% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 14.34 +/- 1.11 0.002% * 0.0819% (0.58 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 14.29 +/- 1.54 0.002% * 0.0228% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 16.58 +/- 1.06 0.001% * 0.0703% (0.50 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 = 59.0: HA LEU 67 - QD2 LEU 67 2.15 +/- 0.37 99.999% * 98.8214% (0.53 2.76 59.00) = 100.000% kept HA ASP- 76 - QD2 LEU 67 18.09 +/- 0.77 0.001% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.03 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.17, residual support = 59.0: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.02 99.007% * 82.8667% (0.73 1.00 3.17 59.00) = 99.969% kept T HG LEU 40 - QD1 LEU 67 6.11 +/- 1.79 0.491% * 4.3631% (0.61 10.00 0.02 0.02) = 0.026% HB3 LEU 40 - QD1 LEU 67 6.06 +/- 1.53 0.407% * 0.6641% (0.92 1.00 0.02 0.02) = 0.003% T HG LEU 115 - QD1 LEU 67 11.32 +/- 2.23 0.008% * 7.1936% (1.00 10.00 0.02 0.02) = 0.001% T HG LEU 73 - QD1 LEU 67 9.21 +/- 1.38 0.029% * 1.2598% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD1 LEU 67 8.80 +/- 2.16 0.036% * 0.7194% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 11.27 +/- 1.43 0.006% * 2.2203% (0.31 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 10.62 +/- 1.68 0.009% * 0.4363% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.31 +/- 1.96 0.005% * 0.0974% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 14.48 +/- 2.28 0.002% * 0.1794% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2815 (1.99, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 3.31, residual support = 59.0: O T HB2 LEU 67 - QD1 LEU 67 2.21 +/- 0.18 98.474% * 98.3333% (0.31 10.00 3.31 59.00) = 99.998% kept QB GLU- 15 - QD1 LEU 67 8.16 +/- 2.75 1.327% * 0.0886% (0.28 1.00 0.02 0.02) = 0.001% HG2 PRO 68 - QD1 LEU 67 7.29 +/- 0.34 0.086% * 0.2941% (0.92 1.00 0.02 17.74) = 0.000% HB ILE 19 - QD1 LEU 67 9.61 +/- 2.38 0.059% * 0.2764% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 LEU 67 9.64 +/- 2.01 0.033% * 0.0886% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 12.16 +/- 2.16 0.008% * 0.2551% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 11.70 +/- 1.75 0.008% * 0.2188% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 13.15 +/- 0.89 0.003% * 0.2313% (0.73 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 15.58 +/- 2.06 0.001% * 0.0709% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 19.64 +/- 2.39 0.000% * 0.1428% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2816 (0.93, 1.46, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.25, residual support = 59.0: O QD2 LEU 67 - HG LEU 67 2.11 +/- 0.01 89.888% * 93.9047% (0.87 1.00 2.25 59.00) = 99.942% kept T QD1 LEU 40 - HG LEU 67 6.12 +/- 1.84 0.774% * 5.8267% (0.61 10.00 0.02 0.02) = 0.053% QD2 LEU 67 - QG LYS+ 66 4.83 +/- 1.27 4.616% * 0.0641% (0.07 1.00 0.02 10.47) = 0.004% QG2 ILE 119 - QG LYS+ 66 4.04 +/- 0.95 4.657% * 0.0114% (0.01 1.00 0.02 0.02) = 0.001% QG2 ILE 119 - HG LEU 67 8.65 +/- 2.10 0.046% * 0.1482% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.88 +/- 0.82 0.020% * 0.0449% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.377, support = 0.02, residual support = 0.02: QD1 LEU 104 - QD1 LEU 67 6.92 +/- 2.25 90.724% * 12.0360% (0.22 0.02 0.02) = 73.730% kept QG1 VAL 83 - QD1 LEU 67 13.91 +/- 0.85 5.686% * 34.9728% (0.65 0.02 0.02) = 13.426% kept QG2 ILE 89 - QD1 LEU 67 13.64 +/- 0.51 3.590% * 52.9912% (0.98 0.02 0.02) = 12.845% kept Distance limit 3.04 A violated in 20 structures by 3.70 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.912, support = 2.81, residual support = 29.7: T HZ PHE 72 - QD1 LEU 67 2.82 +/- 0.74 75.015% * 75.7718% (0.97 10.00 2.95 29.70) = 90.386% kept T QD PHE 72 - QD1 LEU 67 4.25 +/- 1.22 24.975% * 24.2087% (0.41 10.00 1.50 29.70) = 9.614% kept QE PHE 45 - QD1 LEU 67 11.78 +/- 0.53 0.010% * 0.0196% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 3.05, residual support = 29.7: QE PHE 72 - QD1 LEU 67 2.77 +/- 0.52 99.251% * 99.0237% (0.80 3.05 29.70) = 99.998% kept QD PHE 95 - QD1 LEU 67 7.45 +/- 1.29 0.746% * 0.2500% (0.31 0.02 0.02) = 0.002% HN ALA 47 - QD1 LEU 67 16.83 +/- 0.58 0.003% * 0.7264% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.638, support = 0.0197, residual support = 0.0197: HA ALA 124 - HG LEU 67 10.30 +/- 2.95 30.940% * 6.6623% (0.84 1.00 0.02 0.02) = 61.861% kept T HA LEU 115 - HG LEU 67 13.82 +/- 2.38 4.359% * 15.7849% (0.20 10.00 0.02 0.02) = 20.649% kept T HA ARG+ 54 - HG LEU 67 20.36 +/- 1.09 0.388% * 57.9196% (0.73 10.00 0.02 0.02) = 6.745% kept HA ALA 124 - QG LYS+ 66 9.15 +/- 1.25 39.533% * 0.5129% (0.06 1.00 0.02 0.02) = 6.085% kept HA GLU- 36 - HG LEU 67 17.91 +/- 1.81 1.305% * 7.5452% (0.95 1.00 0.02 0.02) = 2.956% kept HA LEU 115 - QG LYS+ 66 10.41 +/- 0.82 19.789% * 0.1215% (0.02 1.00 0.02 0.02) = 0.722% HA ASN 28 - HG LEU 67 18.90 +/- 1.52 0.816% * 1.7758% (0.22 1.00 0.02 0.02) = 0.435% HA ARG+ 54 - QG LYS+ 66 15.54 +/- 0.96 2.072% * 0.4459% (0.06 1.00 0.02 0.02) = 0.277% HA LYS+ 81 - HG LEU 67 26.53 +/- 0.98 0.078% * 7.9057% (0.99 1.00 0.02 0.02) = 0.186% HA GLU- 36 - QG LYS+ 66 21.49 +/- 1.16 0.315% * 0.5808% (0.07 1.00 0.02 0.02) = 0.055% HA LYS+ 81 - QG LYS+ 66 25.66 +/- 0.93 0.092% * 0.6086% (0.08 1.00 0.02 0.02) = 0.017% HA ASN 28 - QG LYS+ 66 21.21 +/- 0.91 0.311% * 0.1367% (0.02 1.00 0.02 0.02) = 0.013% Distance limit 3.83 A violated in 20 structures by 4.28 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 3.77, residual support = 59.0: O HA LEU 67 - HG LEU 67 3.03 +/- 0.47 95.812% * 96.5081% (0.15 3.77 59.00) = 99.998% kept HA LEU 67 - QG LYS+ 66 5.70 +/- 0.59 4.185% * 0.0395% (0.01 0.02 10.47) = 0.002% HA ASP- 76 - HG LEU 67 20.96 +/- 0.79 0.001% * 3.2057% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 19.56 +/- 0.62 0.002% * 0.2468% (0.07 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2822 (7.31, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.308, support = 0.0197, residual support = 0.0197: QE PHE 95 - HG LEU 67 11.04 +/- 1.32 11.305% * 11.5851% (0.38 0.02 0.02) = 41.370% kept QD PHE 60 - HG LEU 67 10.07 +/- 0.82 17.504% * 5.4059% (0.18 0.02 0.02) = 29.891% kept QE PHE 95 - QG LYS+ 66 9.00 +/- 0.80 33.077% * 0.8918% (0.03 0.02 0.02) = 9.318% kept HE3 TRP 27 - HG LEU 67 16.87 +/- 0.85 0.823% * 26.7757% (0.87 0.02 0.02) = 6.961% kept QD PHE 55 - HG LEU 67 18.10 +/- 1.64 0.571% * 24.7171% (0.80 0.02 0.02) = 4.459% kept QD PHE 60 - QG LYS+ 66 9.06 +/- 0.65 31.802% * 0.4162% (0.01 0.02 0.02) = 4.181% kept QD PHE 55 - QG LYS+ 66 12.91 +/- 0.91 3.882% * 1.9027% (0.06 0.02 0.02) = 2.334% kept HN THR 23 - HG LEU 67 21.12 +/- 1.76 0.263% * 10.5293% (0.34 0.02 0.02) = 0.875% HE3 TRP 27 - QG LYS+ 66 18.27 +/- 0.67 0.477% * 2.0612% (0.07 0.02 0.02) = 0.310% HN LYS+ 81 - HG LEU 67 26.51 +/- 1.01 0.053% * 13.8391% (0.45 0.02 0.02) = 0.234% HN THR 23 - QG LYS+ 66 21.49 +/- 0.66 0.183% * 0.8106% (0.03 0.02 0.02) = 0.047% HN LYS+ 81 - QG LYS+ 66 25.88 +/- 0.83 0.059% * 1.0653% (0.03 0.02 0.02) = 0.020% Distance limit 3.63 A violated in 20 structures by 3.82 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 = 59.0: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.887% * 95.9469% (0.29 10.00 2.94 59.00) = 100.000% kept HG2 PRO 68 - HB3 LEU 67 6.72 +/- 0.15 0.032% * 0.2870% (0.87 1.00 0.02 17.74) = 0.000% QB GLU- 15 - HB3 LEU 67 8.19 +/- 2.09 0.076% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HB3 LEU 67 11.07 +/- 0.88 0.002% * 2.6965% (0.82 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 10.64 +/- 1.21 0.003% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 15.63 +/- 1.60 0.000% * 0.2135% (0.65 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 16.34 +/- 1.99 0.000% * 0.2489% (0.76 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.43 +/- 0.75 0.000% * 0.2257% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 20.50 +/- 1.77 0.000% * 0.0692% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 23.47 +/- 1.14 0.000% * 0.1394% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 2824 (5.03, 1.43, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 0.02, residual support = 0.02: HA ASP- 76 - HB3 LEU 67 20.07 +/- 0.67 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.53 A violated in 20 structures by 16.54 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 = 59.0: O HN LEU 67 - HB3 LEU 67 3.33 +/- 0.47 99.869% * 97.6829% (0.54 4.71 59.00) = 100.000% kept QE PHE 95 - HB3 LEU 67 10.64 +/- 1.25 0.118% * 0.1449% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 17.87 +/- 1.34 0.007% * 0.6351% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 18.58 +/- 0.75 0.004% * 0.7176% (0.93 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 20.11 +/- 0.61 0.003% * 0.1630% (0.21 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 27.44 +/- 1.71 0.000% * 0.6566% (0.85 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 5.04, residual support = 59.0: O HA LEU 67 - HB2 LEU 67 2.79 +/- 0.23 99.999% * 99.3506% (0.38 5.04 59.00) = 100.000% kept HA ASP- 76 - HB2 LEU 67 19.35 +/- 0.50 0.001% * 0.6494% (0.63 0.02 0.02) = 0.000% Distance limit 3.64 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 = 3.06, residual support = 29.7: QE PHE 72 - HB2 LEU 67 2.31 +/- 0.43 99.968% * 99.0245% (0.58 3.06 29.70) = 100.000% kept QD PHE 95 - HB2 LEU 67 9.52 +/- 1.21 0.032% * 0.2498% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 20.30 +/- 0.72 0.000% * 0.7257% (0.65 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2828 (7.35, 1.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 5.0, residual support = 59.0: O HN LEU 67 - HB2 LEU 67 2.77 +/- 0.44 99.920% * 98.4329% (0.70 5.00 59.00) = 100.000% kept QE PHE 95 - HB2 LEU 67 9.84 +/- 0.94 0.067% * 0.2473% (0.44 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 18.08 +/- 0.96 0.002% * 0.3406% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 18.10 +/- 1.13 0.002% * 0.1676% (0.30 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 15.56 +/- 0.83 0.005% * 0.0714% (0.13 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 19.69 +/- 0.91 0.001% * 0.2638% (0.47 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 17.10 +/- 1.15 0.002% * 0.0908% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 26.63 +/- 1.70 0.000% * 0.3857% (0.69 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.06 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 29.7: T HZ PHE 72 - HB2 LEU 67 3.23 +/- 0.60 99.991% * 99.9822% (0.63 10.00 2.96 29.70) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 16.05 +/- 0.95 0.009% * 0.0178% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.03 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.563, support = 3.93, residual support = 65.1: O T HA VAL 24 - HB VAL 24 2.83 +/- 0.22 85.932% * 93.5156% (0.57 10.00 3.97 65.73) = 99.118% kept O HD2 PRO 68 - HB2 PRO 68 3.88 +/- 0.07 14.062% * 5.0854% (0.11 1.00 5.47 35.54) = 0.882% HA LYS+ 38 - HB2 PRO 68 14.62 +/- 0.95 0.005% * 0.1300% (0.79 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.68 +/- 0.76 0.000% * 1.1480% (0.70 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.80 +/- 0.35 0.001% * 0.1059% (0.64 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.12 +/- 1.58 0.000% * 0.0152% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 3.38, residual support = 65.7: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.02 99.989% * 98.0584% (0.63 10.00 3.38 65.73) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.87 +/- 0.50 0.003% * 0.0730% (0.47 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 14.70 +/- 1.93 0.001% * 0.0844% (0.54 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 21.67 +/- 1.04 0.000% * 1.2037% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.63 +/- 0.30 0.004% * 0.0210% (0.13 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.41 +/- 1.33 0.001% * 0.0791% (0.51 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 17.69 +/- 0.84 0.000% * 0.0896% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.42 +/- 1.39 0.001% * 0.0258% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 22.36 +/- 2.26 0.000% * 0.1278% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 20.06 +/- 0.70 0.000% * 0.0644% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 26.96 +/- 0.91 0.000% * 0.0687% (0.44 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 30.81 +/- 1.06 0.000% * 0.1041% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.324, support = 5.91, residual support = 34.1: HN GLU- 25 - HB VAL 24 3.18 +/- 0.51 66.661% * 33.0693% (0.31 5.85 38.66) = 63.180% kept O HN ASN 69 - HB2 PRO 68 3.70 +/- 0.35 31.341% * 39.3005% (0.34 6.17 26.69) = 35.302% kept HN ASN 28 - HB VAL 24 5.78 +/- 0.26 1.975% * 26.8152% (0.66 2.20 14.16) = 1.518% kept HN ASP- 44 - HB VAL 24 12.86 +/- 0.65 0.019% * 0.1228% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.91 +/- 0.39 0.003% * 0.1508% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.54 +/- 0.75 0.001% * 0.2989% (0.81 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.16 +/- 0.91 0.000% * 0.1389% (0.37 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.68 +/- 0.97 0.000% * 0.1037% (0.28 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.68, residual support = 65.7: O HN VAL 24 - HB VAL 24 2.24 +/- 0.25 100.000% * 99.4786% (0.33 4.68 65.73) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.58 +/- 0.81 0.000% * 0.5214% (0.41 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2836 (3.34, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 3.1, residual support = 35.5: O HD3 PRO 68 - HG2 PRO 68 2.42 +/- 0.24 99.997% * 96.9304% (0.57 3.10 35.54) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 15.22 +/- 1.51 0.003% * 0.3647% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 20.26 +/- 1.20 0.000% * 0.5727% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 23.45 +/- 2.04 0.000% * 0.7345% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 24.19 +/- 2.18 0.000% * 0.7477% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 24.63 +/- 1.48 0.000% * 0.6500% (0.60 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2837 (3.75, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 3.0, residual support = 35.5: O HD2 PRO 68 - HG2 PRO 68 2.75 +/- 0.23 99.972% * 98.8136% (0.63 3.00 35.54) = 100.000% kept HA ALA 61 - HG2 PRO 68 11.44 +/- 0.58 0.023% * 0.5461% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 16.14 +/- 1.41 0.003% * 0.1102% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 17.39 +/- 1.08 0.002% * 0.0967% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 24.68 +/- 1.16 0.000% * 0.4334% (0.42 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.523, support = 4.7, residual support = 102.8: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.84 +/- 0.14 44.460% * 51.7495% (0.27 10.00 4.73 160.93) = 53.813% kept O HD3 PRO 68 - HG3 PRO 68 2.79 +/- 0.24 50.611% * 38.4428% (0.84 1.00 4.74 35.54) = 45.506% kept QB PHE 55 - HG2 ARG+ 54 5.96 +/- 1.08 4.095% * 7.1017% (0.20 1.00 3.58 2.18) = 0.680% HB3 CYS 53 - HG2 ARG+ 54 6.01 +/- 0.55 0.629% * 0.0508% (0.26 1.00 0.02 28.98) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 8.68 +/- 1.38 0.189% * 0.0450% (0.23 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.26 +/- 0.66 0.013% * 0.0252% (0.13 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.08 +/- 2.45 0.000% * 1.9393% (1.00 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 15.86 +/- 1.73 0.002% * 0.0946% (0.49 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 20.94 +/- 1.48 0.000% * 0.1485% (0.76 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 24.05 +/- 2.29 0.000% * 0.1905% (0.98 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 25.11 +/- 1.71 0.000% * 0.1686% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 22.61 +/- 1.27 0.000% * 0.0433% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2839 (3.75, 1.86, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 35.5: O HD2 PRO 68 - HG3 PRO 68 2.41 +/- 0.23 99.900% * 98.1125% (0.92 1.00 4.63 35.54) = 100.000% kept HA ALA 61 - HG3 PRO 68 12.23 +/- 0.50 0.008% * 0.3510% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 15.17 +/- 0.95 0.002% * 0.7088% (0.15 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 ARG+ 54 8.18 +/- 0.47 0.083% * 0.0166% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 12.92 +/- 1.18 0.006% * 0.0937% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 18.18 +/- 1.35 0.001% * 0.0622% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 24.54 +/- 1.15 0.000% * 0.2786% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 23.57 +/- 1.50 0.000% * 0.1132% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 22.32 +/- 1.58 0.000% * 0.0743% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 30.97 +/- 1.15 0.000% * 0.1891% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2840 (3.33, 3.75, 50.60 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.1, residual support = 35.5: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 98.847% * 98.5022% (0.98 10.00 5.10 35.54) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 3.85 +/- 0.19 0.917% * 0.0070% (0.07 1.00 0.02 37.75) = 0.000% QB PHE 55 - HD3 PRO 58 4.94 +/- 0.34 0.212% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 10.20 +/- 0.65 0.003% * 0.0732% (0.07 10.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 8.40 +/- 1.22 0.011% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 8.48 +/- 0.71 0.009% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 14.41 +/- 1.29 0.000% * 0.0928% (0.92 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 23.60 +/- 1.52 0.000% * 0.9698% (0.97 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 15.94 +/- 0.85 0.000% * 0.0743% (0.07 10.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 19.78 +/- 1.15 0.000% * 0.1003% (1.00 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 22.60 +/- 2.26 0.000% * 0.0839% (0.84 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 24.01 +/- 2.37 0.000% * 0.0768% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 2841 (3.75, 3.33, 50.60 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.1, residual support = 35.5: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.994% * 99.4504% (0.92 10.00 5.10 35.54) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.15 +/- 0.56 0.003% * 0.0823% (0.76 1.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 10.20 +/- 0.65 0.003% * 0.0268% (0.02 10.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 15.94 +/- 0.85 0.000% * 0.1458% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 14.97 +/- 0.72 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 23.60 +/- 1.52 0.000% * 0.1826% (0.17 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 15.80 +/- 0.80 0.000% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 23.74 +/- 1.22 0.000% * 0.0653% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 18.49 +/- 0.45 0.000% * 0.0120% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 27.59 +/- 0.28 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2844 (5.01, 3.33, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.89, residual support = 17.7: O HA LEU 67 - HD3 PRO 68 2.48 +/- 0.20 99.961% * 99.1342% (0.53 4.89 17.74) = 100.000% kept HA ASP- 76 - HD3 PRO 93 9.35 +/- 0.42 0.038% * 0.1227% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.45 +/- 0.74 0.000% * 0.6686% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 22.10 +/- 0.92 0.000% * 0.0745% (0.10 0.02 0.02) = 0.000% Distance limit 3.14 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 2.29 +/- 0.11 99.997% * 99.1903% (0.53 4.53 17.74) = 100.000% kept HA ASP- 76 - HD2 PRO 68 22.75 +/- 1.17 0.000% * 0.7222% (0.87 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 58 14.61 +/- 0.35 0.002% * 0.0545% (0.07 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 15.64 +/- 0.39 0.001% * 0.0331% (0.04 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2846 (7.70, 2.90, 37.49 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 3.63, residual support = 59.8: O HD21 ASN 69 - HB2 ASN 69 2.56 +/- 0.42 99.981% * 97.7644% (0.65 3.63 59.80) = 100.000% kept HN GLN 17 - HB2 ASN 69 11.26 +/- 1.20 0.017% * 0.6950% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 16.61 +/- 0.43 0.002% * 0.2568% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 22.42 +/- 1.10 0.000% * 0.5047% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 25.50 +/- 0.95 0.000% * 0.5716% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 28.44 +/- 1.31 0.000% * 0.2075% (0.25 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2847 (8.82, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.45, residual support = 59.8: O HN ASN 69 - HB2 ASN 69 3.29 +/- 0.51 99.964% * 99.7855% (0.97 5.45 59.80) = 100.000% kept HN GLY 101 - HB2 ASN 69 14.37 +/- 1.39 0.033% * 0.0585% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 20.22 +/- 0.97 0.003% * 0.1560% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.07 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.6, residual support = 59.8: O HD21 ASN 69 - HB3 ASN 69 3.37 +/- 0.40 99.895% * 98.7942% (0.99 3.60 59.80) = 99.999% kept HN GLN 17 - HB3 ASN 69 11.32 +/- 1.03 0.103% * 0.5432% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 25.47 +/- 0.64 0.001% * 0.5529% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 22.37 +/- 0.75 0.001% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2849 (8.82, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.94, residual support = 59.8: O HN ASN 69 - HB3 ASN 69 3.43 +/- 0.42 99.969% * 99.7633% (0.97 4.94 59.80) = 100.000% kept HN GLY 101 - HB3 ASN 69 14.28 +/- 1.25 0.028% * 0.0646% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 20.20 +/- 0.75 0.003% * 0.1721% (0.41 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.04 A, kept. Peak 2850 (7.71, 4.68, 53.57 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.07, residual support = 59.8: HD21 ASN 69 - HA ASN 69 3.73 +/- 0.09 99.328% * 89.7868% (0.20 3.07 59.80) = 99.992% kept HN GLN 17 - HA ASN 69 9.14 +/- 1.09 0.641% * 1.0077% (0.34 0.02 0.02) = 0.007% HN ALA 61 - HA ASN 69 15.43 +/- 0.18 0.020% * 2.3656% (0.80 0.02 0.02) = 0.001% HE3 TRP 87 - HA ASN 69 21.93 +/- 0.60 0.002% * 2.9281% (0.99 0.02 0.02) = 0.000% HN TRP 27 - HA ASN 69 18.84 +/- 0.75 0.006% * 1.1088% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 27.47 +/- 1.06 0.001% * 2.1452% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 24.65 +/- 0.44 0.001% * 0.6577% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.09 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 15.59 +/- 2.02 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.46 A violated in 20 structures by 12.13 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.362, support = 0.0197, residual support = 0.0197: T QB ALA 88 - HB2 SER 82 10.37 +/- 0.20 4.185% * 37.0886% (0.42 10.00 0.02 0.02) = 40.020% kept QG2 THR 77 - HA SER 48 7.15 +/- 0.37 39.253% * 1.9923% (0.23 1.00 0.02 0.02) = 20.165% kept HG2 LYS+ 99 - HA VAL 70 8.12 +/- 0.72 21.108% * 3.6274% (0.41 1.00 0.02 0.02) = 19.742% kept QG2 THR 77 - HB2 SER 82 9.63 +/- 0.81 7.395% * 4.2379% (0.48 1.00 0.02 0.02) = 8.081% kept QG2 THR 23 - HB2 SER 82 8.32 +/- 1.20 20.356% * 0.9519% (0.11 1.00 0.02 0.02) = 4.996% kept HG2 LYS+ 38 - HA VAL 70 11.01 +/- 0.53 2.992% * 4.6421% (0.53 1.00 0.02 0.02) = 3.581% kept T QB ALA 88 - HA SER 48 15.24 +/- 0.43 0.411% * 17.4364% (0.20 10.00 0.02 0.02) = 1.849% kept HB2 LEU 31 - HA VAL 70 12.17 +/- 0.87 1.668% * 1.3614% (0.15 1.00 0.02 0.02) = 0.585% QG2 THR 77 - HA VAL 70 17.31 +/- 0.37 0.191% * 8.7452% (0.99 1.00 0.02 0.02) = 0.430% HB2 LEU 31 - HB2 SER 82 13.50 +/- 0.89 0.938% * 0.6597% (0.07 1.00 0.02 0.02) = 0.160% QB ALA 88 - HA VAL 70 20.34 +/- 0.44 0.073% * 7.6536% (0.87 1.00 0.02 0.02) = 0.144% QG2 THR 23 - HA SER 48 13.16 +/- 0.97 1.050% * 0.4475% (0.05 1.00 0.02 0.02) = 0.121% QG2 THR 23 - HA VAL 70 18.49 +/- 0.31 0.129% * 1.9644% (0.22 1.00 0.02 0.02) = 0.065% HG2 LYS+ 111 - HA VAL 70 23.05 +/- 0.92 0.035% * 1.7461% (0.20 1.00 0.02 0.02) = 0.016% HG2 LYS+ 38 - HB2 SER 82 25.14 +/- 1.13 0.021% * 2.2495% (0.25 1.00 0.02 0.02) = 0.012% HG2 LYS+ 111 - HA SER 48 19.28 +/- 1.14 0.107% * 0.3978% (0.05 1.00 0.02 0.02) = 0.011% HG2 LYS+ 99 - HB2 SER 82 24.75 +/- 0.74 0.023% * 1.7578% (0.20 1.00 0.02 0.02) = 0.010% HG2 LYS+ 111 - HB2 SER 82 26.22 +/- 0.84 0.016% * 0.8462% (0.10 1.00 0.02 0.02) = 0.004% HB2 LEU 31 - HA SER 48 22.70 +/- 0.68 0.038% * 0.3102% (0.04 1.00 0.02 0.02) = 0.003% HG2 LYS+ 99 - HA SER 48 29.89 +/- 0.67 0.007% * 0.8264% (0.09 1.00 0.02 0.02) = 0.002% HG2 LYS+ 38 - HA SER 48 32.93 +/- 0.45 0.004% * 1.0576% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 20 structures by 2.74 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.35, residual support = 33.0: O HN LEU 71 - HA VAL 70 2.27 +/- 0.02 99.988% * 99.0995% (0.87 5.35 33.03) = 100.000% kept HN THR 26 - HB2 SER 82 10.64 +/- 0.87 0.011% * 0.0516% (0.12 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 18.33 +/- 0.70 0.000% * 0.1064% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 20.91 +/- 0.83 0.000% * 0.2077% (0.49 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 21.38 +/- 0.58 0.000% * 0.1794% (0.42 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 18.75 +/- 0.81 0.000% * 0.0578% (0.14 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 18.64 +/- 0.86 0.000% * 0.0242% (0.06 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.09 +/- 0.93 0.000% * 0.0473% (0.11 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 23.71 +/- 0.69 0.000% * 0.0843% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 28.22 +/- 0.43 0.000% * 0.1007% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 21.52 +/- 0.77 0.000% * 0.0132% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 29.16 +/- 0.69 0.000% * 0.0280% (0.07 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2854 (6.71, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 35.6: T HZ PHE 72 - HB VAL 70 3.49 +/- 0.71 50.064% * 95.0245% (1.00 10.00 3.30 35.61) = 95.315% kept QD PHE 72 - HB VAL 70 3.55 +/- 0.63 48.973% * 4.7738% (0.31 1.00 3.25 35.61) = 4.684% kept T HZ PHE 72 - QG GLN 17 9.69 +/- 0.55 0.110% * 0.1765% (0.19 10.00 0.02 0.02) = 0.000% QD PHE 72 - QG GLN 17 6.82 +/- 0.48 0.828% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 13.17 +/- 0.50 0.016% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.62 +/- 0.87 0.008% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.3, residual support = 35.6: QE PHE 72 - HB VAL 70 2.15 +/- 0.53 99.737% * 98.5990% (0.73 3.30 35.61) = 100.000% kept QE PHE 72 - QG GLN 17 7.97 +/- 0.51 0.191% * 0.1111% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 9.17 +/- 0.67 0.058% * 0.3090% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 12.02 +/- 0.54 0.011% * 0.0574% (0.07 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 20.23 +/- 0.69 0.000% * 0.7788% (0.95 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 16.59 +/- 1.20 0.002% * 0.1447% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 1 structures by 0.03 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.8: O HN VAL 70 - HB VAL 70 2.59 +/- 0.27 99.944% * 99.6928% (0.76 4.31 81.76) = 100.000% kept HN VAL 70 - QG GLN 17 9.59 +/- 1.06 0.055% * 0.0859% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 22.28 +/- 0.38 0.000% * 0.1867% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 17.91 +/- 1.13 0.001% * 0.0347% (0.06 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.85, residual support = 81.8: HN VAL 70 - QG1 VAL 70 2.58 +/- 0.39 99.994% * 98.2872% (0.28 4.85 81.76) = 100.000% kept HN THR 94 - QG1 VAL 70 13.96 +/- 0.41 0.005% * 0.5466% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 20.01 +/- 0.22 0.001% * 1.1662% (0.80 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2859 (8.93, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 1.42, residual support = 1.32: HN VAL 42 - QG2 VAL 70 3.77 +/- 0.32 91.754% * 60.4787% (0.52 1.45 1.38) = 95.503% kept HN LEU 73 - QG2 VAL 70 5.95 +/- 0.23 6.778% * 38.2747% (0.52 0.92 0.02) = 4.465% kept HN ILE 19 - QG2 VAL 70 7.74 +/- 0.36 1.468% * 1.2466% (0.77 0.02 0.02) = 0.031% Distance limit 3.69 A violated in 0 structures by 0.14 A, kept. Peak 2860 (1.46, 0.19, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 3.99, residual support = 32.7: T HG LEU 40 - QG2 VAL 70 2.67 +/- 0.70 46.351% * 69.5263% (0.80 10.00 3.99 32.72) = 72.063% kept T HB3 LEU 40 - QG2 VAL 70 2.67 +/- 0.86 43.600% * 28.6467% (0.33 10.00 3.99 32.72) = 27.929% kept HB3 LEU 67 - QG2 VAL 70 4.37 +/- 1.78 8.343% * 0.0194% (0.22 1.00 0.02 0.44) = 0.004% HG LEU 67 - QG2 VAL 70 5.04 +/- 1.16 1.426% * 0.0691% (0.79 1.00 0.02 0.44) = 0.002% T HG LEU 73 - QG2 VAL 70 6.44 +/- 0.22 0.178% * 0.4508% (0.52 10.00 0.02 0.02) = 0.002% T HB3 LEU 115 - QG2 VAL 70 11.33 +/- 1.09 0.007% * 0.6953% (0.80 10.00 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 12.35 +/- 0.92 0.004% * 0.4508% (0.52 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 7.86 +/- 0.56 0.051% * 0.0312% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 10.35 +/- 0.69 0.010% * 0.0451% (0.52 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.81 +/- 1.23 0.007% * 0.0533% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 9.00 +/- 0.35 0.025% * 0.0122% (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 2861 (6.70, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.591, support = 2.9, residual support = 35.6: T QD PHE 72 - QG2 VAL 70 3.10 +/- 0.54 56.132% * 53.1587% (0.64 10.00 1.84 35.61) = 59.291% kept T HZ PHE 72 - QG2 VAL 70 3.26 +/- 0.42 43.780% * 46.7974% (0.52 10.00 4.44 35.61) = 40.709% kept QE PHE 45 - QG2 VAL 70 9.51 +/- 0.36 0.088% * 0.0439% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2862 (6.99, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.44, residual support = 35.6: QE PHE 72 - QG2 VAL 70 2.53 +/- 0.51 99.988% * 99.6110% (0.80 4.44 35.61) = 100.000% kept HD22 ASN 28 - QG2 VAL 70 12.94 +/- 0.43 0.009% * 0.1530% (0.27 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 70 16.04 +/- 0.38 0.003% * 0.2360% (0.42 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2863 (8.16, 0.19, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.757, support = 6.44, residual support = 33.0: HN LEU 71 - QG2 VAL 70 2.28 +/- 0.17 99.965% * 99.3852% (0.76 6.44 33.03) = 100.000% kept HN PHE 60 - QG2 VAL 70 9.50 +/- 0.29 0.022% * 0.0441% (0.11 0.02 0.02) = 0.000% HN THR 118 - QG2 VAL 70 11.35 +/- 0.65 0.008% * 0.0907% (0.22 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 13.32 +/- 0.63 0.003% * 0.1716% (0.42 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 14.98 +/- 0.65 0.001% * 0.3085% (0.76 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2864 (6.70, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 2.04, residual support = 35.6: T HZ PHE 72 - QG1 VAL 70 3.83 +/- 0.66 73.064% * 87.7589% (0.65 10.00 2.03 35.61) = 95.157% kept QD PHE 72 - QG1 VAL 70 4.71 +/- 0.35 26.840% * 12.1588% (0.80 1.00 2.24 35.61) = 4.843% kept QE PHE 45 - QG1 VAL 70 11.79 +/- 0.38 0.096% * 0.0823% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.12 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 1.91, residual support = 3.91: HA VAL 41 - HB2 LEU 71 2.52 +/- 0.47 99.982% * 98.3292% (0.92 1.91 3.91) = 100.000% kept HA HIS 122 - HB2 LEU 71 13.30 +/- 1.09 0.010% * 1.0788% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HB2 LEU 71 13.32 +/- 0.46 0.008% * 0.4195% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 20.63 +/- 0.32 0.001% * 0.1725% (0.15 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.3, residual support = 137.3: O HN LEU 71 - HB2 LEU 71 2.73 +/- 0.17 99.992% * 99.3711% (0.95 6.30 137.28) = 100.000% kept HN PHE 60 - HB2 LEU 71 14.21 +/- 0.27 0.005% * 0.0451% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 21.79 +/- 0.61 0.000% * 0.3155% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 18.18 +/- 0.58 0.001% * 0.0927% (0.28 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 20.23 +/- 0.58 0.001% * 0.1755% (0.53 0.02 0.02) = 0.000% Distance limit 3.25 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 = 6.22, residual support = 137.3: O HN LEU 71 - HB3 LEU 71 2.50 +/- 0.47 99.993% * 99.3631% (0.95 6.22 137.28) = 100.000% kept HN PHE 60 - HB3 LEU 71 15.00 +/- 0.36 0.005% * 0.0457% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 22.73 +/- 0.65 0.000% * 0.3196% (0.95 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 20.98 +/- 0.65 0.001% * 0.1777% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 18.89 +/- 0.62 0.001% * 0.0939% (0.28 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2870 (1.81, 1.24, 27.63 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 4.94, residual support = 137.3: O HB2 LEU 71 - HG LEU 71 2.48 +/- 0.07 99.264% * 97.5041% (0.97 4.94 137.28) = 99.999% kept HB VAL 41 - HG LEU 71 7.04 +/- 0.77 0.272% * 0.1992% (0.49 0.02 3.91) = 0.001% HB3 GLN 17 - HG13 ILE 19 6.85 +/- 0.92 0.339% * 0.0286% (0.07 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 19 8.61 +/- 0.96 0.078% * 0.0566% (0.14 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 13.39 +/- 0.68 0.004% * 0.4011% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 12.14 +/- 0.88 0.008% * 0.1992% (0.49 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 12.92 +/- 0.94 0.006% * 0.2811% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 14.26 +/- 1.16 0.003% * 0.4092% (1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 11.52 +/- 0.53 0.010% * 0.0575% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 13.85 +/- 0.67 0.003% * 0.1396% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 13.54 +/- 0.94 0.004% * 0.0403% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 13.25 +/- 1.31 0.006% * 0.0286% (0.07 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 20.47 +/- 1.04 0.000% * 0.3778% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 19.50 +/- 1.42 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 19.23 +/- 1.11 0.000% * 0.0542% (0.13 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 20.33 +/- 1.15 0.000% * 0.0587% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 19.41 +/- 0.94 0.000% * 0.0200% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 24.68 +/- 1.26 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 21.19 +/- 1.44 0.000% * 0.0091% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 22.97 +/- 1.21 0.000% * 0.0091% (0.02 0.02 0.02) = 0.000% Distance limit 3.17 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 = 6.71, residual support = 137.3: HN LEU 71 - QD2 LEU 71 3.69 +/- 0.22 99.816% * 99.7016% (0.87 6.71 137.28) = 100.000% kept HN THR 26 - QD2 LEU 71 11.18 +/- 0.95 0.174% * 0.0854% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 20.19 +/- 0.54 0.004% * 0.1667% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 18.50 +/- 0.60 0.007% * 0.0463% (0.14 0.02 0.02) = 0.000% Distance limit 3.74 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 = 5.44, residual support = 20.2: HN PHE 72 - QD2 LEU 71 3.05 +/- 0.23 99.977% * 99.5788% (0.73 5.44 20.22) = 100.000% kept HN LEU 104 - QD2 LEU 71 12.54 +/- 0.32 0.023% * 0.4212% (0.84 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.04 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 5.07, residual support = 38.4: O HN LEU 73 - HA PHE 72 2.22 +/- 0.03 92.802% * 77.1399% (0.61 5.14 39.02) = 98.045% kept HN VAL 42 - HA PHE 72 3.63 +/- 0.42 6.342% * 22.4942% (0.61 1.50 6.02) = 1.954% kept HN ILE 19 - HA PHE 72 4.90 +/- 0.25 0.855% * 0.0657% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.54 +/- 0.30 0.002% * 0.3003% (0.61 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2876 (9.35, 5.27, 56.60 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 5.14, residual support = 86.5: O HN PHE 72 - HA PHE 72 2.93 +/- 0.00 99.976% * 99.9166% (0.71 5.14 86.52) = 100.000% kept HN LEU 104 - HA PHE 72 11.83 +/- 0.32 0.024% * 0.0834% (0.15 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2877 (1.43, 5.27, 56.60 ppm): 12 chemical-shift based assignments, quality = 0.372, support = 2.51, residual support = 39.0: HG LEU 73 - HA PHE 72 3.71 +/- 0.10 95.774% * 89.0589% (0.37 2.51 39.02) = 99.947% kept HG12 ILE 19 - HA PHE 72 7.84 +/- 0.36 1.131% * 1.4055% (0.74 0.02 0.02) = 0.019% HB3 LEU 67 - HA PHE 72 8.09 +/- 0.84 1.051% * 1.2633% (0.66 0.02 29.70) = 0.016% QB ALA 61 - HA PHE 72 9.07 +/- 0.26 0.460% * 1.4055% (0.74 0.02 0.02) = 0.008% HB3 LYS+ 74 - HA PHE 72 8.33 +/- 0.38 0.796% * 0.5987% (0.31 0.02 0.02) = 0.006% QG LYS+ 66 - HA PHE 72 11.09 +/- 0.59 0.141% * 1.0004% (0.52 0.02 0.10) = 0.002% QB LEU 98 - HA PHE 72 9.08 +/- 0.46 0.473% * 0.2882% (0.15 0.02 0.02) = 0.002% HG LEU 80 - HA PHE 72 13.03 +/- 1.05 0.058% * 1.4531% (0.76 0.02 0.02) = 0.001% QB ALA 110 - HA PHE 72 13.68 +/- 0.48 0.039% * 1.4435% (0.76 0.02 0.02) = 0.001% HB2 LEU 80 - HA PHE 72 14.02 +/- 0.72 0.035% * 0.8833% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 72 16.02 +/- 2.19 0.030% * 0.6529% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA PHE 72 16.99 +/- 1.25 0.012% * 0.5466% (0.29 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.34 A, kept. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 5.59, residual support = 39.0: QD2 LEU 73 - HB2 PHE 72 4.04 +/- 0.11 96.911% * 98.9701% (0.82 5.59 39.02) = 99.996% kept QG1 VAL 43 - HB2 PHE 72 7.87 +/- 0.51 1.943% * 0.0715% (0.17 0.02 0.02) = 0.001% HG LEU 31 - HB2 PHE 72 10.93 +/- 0.77 0.271% * 0.3242% (0.75 0.02 0.02) = 0.001% QG1 VAL 41 - HB2 PHE 72 9.28 +/- 0.35 0.686% * 0.1233% (0.28 0.02 0.02) = 0.001% QD1 ILE 56 - HB2 PHE 72 11.84 +/- 0.65 0.162% * 0.3488% (0.81 0.02 0.02) = 0.001% HG3 LYS+ 121 - HB2 PHE 72 16.10 +/- 1.16 0.027% * 0.1621% (0.37 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 3 structures by 0.48 A, kept. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.47, residual support = 40.7: T QB ALA 64 - HB2 PHE 72 2.70 +/- 0.30 99.995% * 99.9825% (0.84 10.00 2.47 40.69) = 100.000% kept QB ALA 47 - HB2 PHE 72 15.01 +/- 0.95 0.005% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2880 (0.77, 2.28, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.619, support = 4.74, residual support = 30.5: QD2 LEU 73 - HB3 PHE 72 4.41 +/- 0.19 13.125% * 93.7192% (0.72 6.17 39.02) = 73.630% kept QG2 VAL 18 - HB3 PHE 72 3.07 +/- 0.60 86.041% * 5.1180% (0.33 0.75 6.70) = 26.359% kept QG1 VAL 43 - HB3 PHE 72 7.75 +/- 0.36 0.462% * 0.2206% (0.53 0.02 0.02) = 0.006% QG1 VAL 41 - HB3 PHE 72 9.35 +/- 0.35 0.170% * 0.2912% (0.69 0.02 0.02) = 0.003% HG LEU 31 - HB3 PHE 72 10.91 +/- 0.72 0.063% * 0.3440% (0.82 0.02 0.02) = 0.001% QG2 THR 46 - HB3 PHE 72 10.11 +/- 0.63 0.097% * 0.1011% (0.24 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 11.59 +/- 0.76 0.042% * 0.2059% (0.49 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.47, residual support = 40.7: T QB ALA 64 - HB3 PHE 72 2.77 +/- 0.33 99.971% * 99.9693% (0.63 10.00 2.47 40.69) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 11.61 +/- 0.69 0.029% * 0.0307% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 1.5, residual support = 6.7: T HA VAL 18 - HB2 PHE 72 2.74 +/- 0.58 98.646% * 98.8643% (0.47 10.00 1.50 6.70) = 99.998% kept HA VAL 70 - HB2 PHE 72 7.50 +/- 0.52 0.454% * 0.2282% (0.82 1.00 0.02 35.61) = 0.001% HA1 GLY 16 - HB2 PHE 72 7.17 +/- 0.94 0.856% * 0.0647% (0.23 1.00 0.02 0.02) = 0.001% HB2 SER 37 - HB2 PHE 72 13.24 +/- 0.85 0.016% * 0.1412% (0.51 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PHE 72 13.62 +/- 0.55 0.012% * 0.1779% (0.64 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 PHE 72 15.80 +/- 0.83 0.007% * 0.2282% (0.82 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 15.08 +/- 0.48 0.006% * 0.1412% (0.51 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 20.43 +/- 0.73 0.001% * 0.1133% (0.41 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 18.56 +/- 1.19 0.002% * 0.0408% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.03 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 2.49, residual support = 6.69: HA VAL 18 - HB3 PHE 72 2.81 +/- 0.53 98.473% * 72.8974% (0.15 1.00 2.49 6.70) = 99.949% kept HA1 GLY 16 - HB3 PHE 72 7.44 +/- 1.27 1.027% * 2.4236% (0.63 1.00 0.02 0.02) = 0.035% HA VAL 70 - HB3 PHE 72 7.75 +/- 0.56 0.459% * 2.0244% (0.53 1.00 0.02 35.61) = 0.013% T HA LYS+ 33 - HB3 PHE 72 13.83 +/- 0.80 0.012% * 10.3016% (0.27 10.00 0.02 0.02) = 0.002% HB2 SER 37 - HB3 PHE 72 13.54 +/- 1.09 0.014% * 3.2716% (0.85 1.00 0.02 0.02) = 0.001% T HA GLU- 29 - HB3 PHE 72 15.12 +/- 0.63 0.006% * 6.6052% (0.17 10.00 0.02 0.02) = 0.001% HA GLN 116 - HB3 PHE 72 15.65 +/- 0.97 0.008% * 2.0244% (0.53 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PHE 72 20.22 +/- 1.01 0.001% * 0.4517% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 4.5, residual support = 86.5: O T QD PHE 72 - HB3 PHE 72 2.40 +/- 0.06 99.505% * 99.0530% (0.87 10.00 4.50 86.52) = 100.000% kept T QE PHE 45 - HB3 PHE 72 10.35 +/- 0.68 0.017% * 0.9164% (0.80 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.479% * 0.0306% (0.27 1.00 0.02 86.52) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2885 (6.69, 2.83, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 4.34, residual support = 86.5: O T QD PHE 72 - HB2 PHE 72 2.41 +/- 0.05 99.493% * 99.8767% (0.83 10.00 4.34 86.52) = 100.000% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.491% * 0.0309% (0.26 1.00 0.02 86.52) = 0.000% QE PHE 45 - HB2 PHE 72 10.59 +/- 0.84 0.016% * 0.0924% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 5.04, residual support = 86.5: O HN PHE 72 - HB2 PHE 72 2.87 +/- 0.61 99.985% * 99.7630% (0.79 5.04 86.52) = 100.000% kept HN LEU 104 - HB2 PHE 72 14.01 +/- 0.34 0.015% * 0.2370% (0.47 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.05 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.82, support = 0.0197, residual support = 4.45: HB2 GLN 30 - HA LEU 73 6.14 +/- 0.24 57.741% * 10.7462% (0.80 0.02 4.98) = 58.342% kept HG3 GLN 30 - HA LEU 73 7.16 +/- 0.71 24.816% * 13.3017% (0.99 0.02 4.98) = 31.037% kept HB2 GLN 17 - HA LEU 73 8.16 +/- 0.41 10.996% * 6.5324% (0.49 0.02 0.02) = 6.754% kept QB GLU- 15 - HA LEU 73 9.79 +/- 0.74 3.998% * 6.5324% (0.49 0.02 0.02) = 2.455% kept HB3 PRO 68 - HA LEU 73 13.73 +/- 1.23 0.529% * 11.6413% (0.87 0.02 0.02) = 0.579% HB2 PRO 93 - HA LEU 73 12.36 +/- 0.81 0.965% * 2.9879% (0.22 0.02 0.02) = 0.271% HB3 GLU- 25 - HA LEU 73 13.66 +/- 0.61 0.512% * 4.1422% (0.31 0.02 0.02) = 0.199% HB VAL 108 - HA LEU 73 17.16 +/- 1.13 0.139% * 7.5980% (0.57 0.02 0.02) = 0.100% HB ILE 119 - HA LEU 73 18.04 +/- 0.55 0.095% * 10.7462% (0.80 0.02 0.02) = 0.096% HB3 GLU- 100 - HA LEU 73 18.77 +/- 0.81 0.075% * 11.6413% (0.87 0.02 0.02) = 0.082% HB2 ARG+ 54 - HA LEU 73 18.06 +/- 1.12 0.097% * 6.5324% (0.49 0.02 0.02) = 0.060% HB2 LYS+ 111 - HA LEU 73 21.08 +/- 0.41 0.037% * 7.5980% (0.57 0.02 0.02) = 0.026% Distance limit 3.62 A violated in 20 structures by 2.00 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.54, residual support = 40.9: O HN LYS+ 74 - HA LEU 73 2.41 +/- 0.09 99.975% * 98.7577% (0.69 5.54 40.95) = 100.000% kept HN THR 46 - HA LEU 73 9.94 +/- 0.63 0.022% * 0.1442% (0.28 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 19.99 +/- 3.33 0.002% * 0.5005% (0.97 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.56 +/- 0.28 0.000% * 0.5175% (1.00 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 16.92 +/- 1.38 0.001% * 0.0800% (0.15 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2889 (8.96, 5.57, 52.40 ppm): 4 chemical-shift based assignments, quality = 0.709, support = 5.69, residual support = 142.0: O HN LEU 73 - HA LEU 73 2.92 +/- 0.01 28.597% * 92.9874% (0.80 6.33 165.70) = 85.319% kept HN ILE 19 - HA LEU 73 2.49 +/- 0.36 71.207% * 6.4251% (0.18 2.00 4.56) = 14.679% kept HN VAL 42 - HA LEU 73 6.95 +/- 0.60 0.196% * 0.2938% (0.80 0.02 4.64) = 0.002% HN LYS+ 106 - HA LEU 73 16.82 +/- 0.31 0.001% * 0.2938% (0.80 0.02 0.02) = 0.000% Distance limit 3.18 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 = 6.14, residual support = 165.7: O HN LEU 73 - HB2 LEU 73 3.22 +/- 0.31 97.808% * 98.8219% (0.38 6.14 165.70) = 99.993% kept HN VAL 42 - HB2 LEU 73 6.22 +/- 0.95 2.185% * 0.3220% (0.38 0.02 4.64) = 0.007% HN LYS+ 106 - HB2 LEU 73 16.05 +/- 0.50 0.007% * 0.8561% (1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.799, support = 2.0, residual support = 7.89: HA VAL 43 - HB2 LEU 73 3.90 +/- 0.47 98.647% * 87.9407% (0.80 1.00 2.00 7.90) = 99.835% kept T HA HIS 22 - HB2 LEU 73 8.48 +/- 0.43 1.301% * 10.9828% (1.00 10.00 0.02 0.02) = 0.164% HA ASN 69 - HB2 LEU 73 14.07 +/- 0.36 0.052% * 1.0765% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 4 structures by 0.25 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.39, residual support = 40.9: HN LYS+ 74 - HB3 LEU 73 3.01 +/- 0.30 99.975% * 97.4732% (0.25 5.39 40.95) = 100.000% kept HN ASP- 78 - HB3 LEU 73 13.35 +/- 0.39 0.016% * 0.5965% (0.41 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 20.44 +/- 3.81 0.008% * 0.8214% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 21.92 +/- 0.63 0.001% * 1.1088% (0.76 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.785, support = 5.52, residual support = 159.9: HN LEU 73 - HG LEU 73 2.97 +/- 0.25 66.813% * 71.9943% (0.80 5.68 165.70) = 94.797% kept HN VAL 42 - HG LEU 73 4.30 +/- 0.69 9.572% * 16.3174% (0.80 1.29 4.64) = 3.078% kept HN ILE 19 - HG12 ILE 19 3.90 +/- 0.25 14.605% * 5.4793% (0.06 6.05 168.52) = 1.577% kept HN VAL 42 - HG LEU 40 5.46 +/- 1.19 5.078% * 5.4244% (0.15 2.29 1.33) = 0.543% HN ILE 19 - HG LEU 73 5.11 +/- 0.42 3.380% * 0.0555% (0.18 0.02 4.56) = 0.004% HN LEU 73 - HG12 ILE 19 7.52 +/- 0.29 0.284% * 0.0829% (0.26 0.02 4.56) = 0.000% HN LEU 73 - HG LEU 40 9.44 +/- 1.20 0.085% * 0.0473% (0.15 0.02 0.02) = 0.000% HN VAL 42 - HG12 ILE 19 10.14 +/- 0.66 0.046% * 0.0829% (0.26 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.04 +/- 0.32 0.026% * 0.0473% (0.15 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 10.97 +/- 1.09 0.031% * 0.0309% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.73 +/- 0.61 0.003% * 0.2537% (0.80 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.26 +/- 1.33 0.010% * 0.0309% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 11.17 +/- 0.54 0.027% * 0.0070% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 12.32 +/- 1.07 0.015% * 0.0103% (0.03 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.59 +/- 0.90 0.013% * 0.0068% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.23 +/- 0.32 0.001% * 0.0829% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 15.27 +/- 1.15 0.005% * 0.0070% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.88 +/- 1.38 0.001% * 0.0309% (0.10 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 16.58 +/- 1.12 0.003% * 0.0070% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 16.96 +/- 1.18 0.002% * 0.0015% (0.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2894 (8.13, 1.44, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.216, support = 0.0198, residual support = 0.0198: HN LEU 71 - HG LEU 40 4.77 +/- 0.79 76.116% * 2.8008% (0.05 0.02 0.02) = 41.175% kept HN LEU 71 - HG LEU 73 6.51 +/- 0.19 13.653% * 15.0226% (0.28 0.02 0.02) = 39.615% kept HN THR 26 - HG LEU 73 10.42 +/- 0.71 0.987% * 45.1304% (0.84 0.02 0.02) = 8.605% kept HN THR 26 - HG LEU 80 7.33 +/- 0.73 7.615% * 5.4916% (0.10 0.02 0.02) = 8.077% kept HN THR 26 - HG12 ILE 19 11.21 +/- 0.72 0.546% * 14.7389% (0.27 0.02 0.02) = 1.554% kept HN LEU 71 - HG12 ILE 19 10.16 +/- 0.55 0.972% * 4.9061% (0.09 0.02 0.02) = 0.921% HN THR 26 - HG LEU 40 19.20 +/- 1.18 0.018% * 8.4139% (0.16 0.02 0.02) = 0.030% HN LEU 71 - HG LEU 80 16.60 +/- 1.01 0.053% * 1.8280% (0.03 0.02 0.02) = 0.019% HN LEU 71 - HG LEU 115 17.70 +/- 1.09 0.037% * 0.4165% (0.01 0.02 0.02) = 0.003% HN THR 26 - HG LEU 115 26.75 +/- 1.17 0.003% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 10 structures by 0.71 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.84, residual support = 165.7: HN LEU 73 - QD2 LEU 73 2.59 +/- 0.76 90.468% * 98.6789% (0.38 7.84 165.70) = 99.973% kept HN VAL 42 - QD2 LEU 73 4.02 +/- 0.72 8.942% * 0.2518% (0.38 0.02 4.64) = 0.025% HN LYS+ 106 - HG3 LYS+ 121 6.85 +/- 0.58 0.574% * 0.2282% (0.34 0.02 0.02) = 0.001% HN LYS+ 106 - QD2 LEU 73 13.33 +/- 1.36 0.007% * 0.6694% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 14.48 +/- 1.17 0.007% * 0.0859% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 16.52 +/- 0.94 0.003% * 0.0859% (0.13 0.02 0.02) = 0.000% Distance limit 3.53 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 = 5.71, residual support = 40.9: HN LYS+ 74 - QD2 LEU 73 4.02 +/- 0.17 99.785% * 96.7135% (0.25 5.71 40.95) = 99.999% kept HN ASP- 78 - QD2 LEU 73 12.73 +/- 0.90 0.119% * 0.5582% (0.41 0.02 0.02) = 0.001% HN MET 11 - QD2 LEU 73 17.10 +/- 2.48 0.036% * 0.7688% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QD2 LEU 73 17.97 +/- 1.17 0.015% * 1.0377% (0.76 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 15.13 +/- 0.48 0.037% * 0.3539% (0.26 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 20.51 +/- 0.88 0.006% * 0.1155% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 26.09 +/- 0.70 0.001% * 0.1904% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 34.50 +/- 2.64 0.000% * 0.2621% (0.19 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.22 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.79, residual support = 172.9: O HN LYS+ 74 - HB2 LYS+ 74 2.85 +/- 0.27 99.949% * 97.6463% (0.20 5.79 172.94) = 100.000% kept HN ASP- 78 - HB2 LYS+ 74 10.99 +/- 0.58 0.048% * 0.5556% (0.33 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 18.31 +/- 0.54 0.002% * 1.0329% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 21.73 +/- 3.57 0.002% * 0.7652% (0.45 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2899 (8.51, 1.41, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 0.02, residual support = 27.3: HN VAL 75 - HB3 LYS+ 74 4.15 +/- 0.17 99.445% * 23.3279% (0.41 0.02 27.56) = 98.886% kept HN ASP- 78 - HB3 LYS+ 74 10.05 +/- 0.55 0.523% * 49.2209% (0.87 0.02 0.02) = 1.097% kept HN MET 11 - HB3 LYS+ 74 21.73 +/- 3.66 0.021% * 9.9375% (0.18 0.02 0.02) = 0.009% HN LYS+ 112 - HB3 LYS+ 74 19.20 +/- 0.37 0.011% * 17.5137% (0.31 0.02 0.02) = 0.008% Distance limit 3.57 A violated in 7 structures by 0.58 A, kept. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.66, residual support = 27.6: HN VAL 75 - HG2 LYS+ 74 3.11 +/- 0.42 99.732% * 99.5058% (0.84 5.66 27.56) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.70 +/- 0.84 0.262% * 0.4125% (0.98 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.56 +/- 0.47 0.004% * 0.0376% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.33 +/- 0.75 0.002% * 0.0441% (0.10 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2901 (0.45, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.335, residual support = 0.335: QG1 VAL 75 - HA THR 77 3.86 +/- 0.56 99.967% * 95.5857% (0.84 0.34 0.34) = 99.998% kept QD1 LEU 115 - HA THR 77 15.55 +/- 0.49 0.033% * 4.4143% (0.65 0.02 0.02) = 0.002% Distance limit 3.39 A violated in 6 structures by 0.47 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 = 3.94, residual support = 37.3: O HN ASP- 78 - HB3 ASP- 78 2.66 +/- 0.41 99.959% * 99.5217% (0.95 3.94 37.31) = 100.000% kept HN VAL 75 - HB3 ASP- 78 10.09 +/- 0.32 0.041% * 0.4783% (0.90 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2903 (8.53, 2.91, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.95, residual support = 37.3: O HN ASP- 78 - HB2 ASP- 78 2.41 +/- 0.35 99.972% * 99.6185% (0.95 4.95 37.31) = 100.000% kept HN VAL 75 - HB2 ASP- 78 9.84 +/- 0.34 0.028% * 0.3815% (0.90 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2904 (2.14, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 54.0: O T HB3 GLU- 79 - HA GLU- 79 2.80 +/- 0.21 99.963% * 99.1581% (1.00 10.00 4.26 54.04) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 11.13 +/- 0.83 0.029% * 0.6014% (0.61 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 16.26 +/- 1.14 0.003% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 15.37 +/- 0.62 0.004% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 22.74 +/- 0.57 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 28.31 +/- 0.62 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.02 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.57, residual support = 54.0: O QG GLU- 79 - HB3 GLU- 79 2.34 +/- 0.15 99.990% * 97.7627% (0.98 3.57 54.04) = 100.000% kept QG GLU- 79 - HB2 GLN 90 11.90 +/- 0.73 0.007% * 0.2037% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 16.88 +/- 1.59 0.001% * 0.4274% (0.76 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 19.57 +/- 0.94 0.000% * 0.1245% (0.22 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 21.66 +/- 1.12 0.000% * 0.2299% (0.41 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 17.27 +/- 0.43 0.001% * 0.0463% (0.08 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 22.93 +/- 1.22 0.000% * 0.1588% (0.28 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 27.13 +/- 1.12 0.000% * 0.3842% (0.69 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 21.63 +/- 0.39 0.000% * 0.0854% (0.15 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 27.67 +/- 0.80 0.000% * 0.3166% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 25.02 +/- 0.64 0.000% * 0.1177% (0.21 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 28.54 +/- 0.84 0.000% * 0.1427% (0.26 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.02 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.96, support = 2.53, residual support = 6.42: HB2 ASP- 76 - HB3 GLU- 79 3.29 +/- 0.77 86.725% * 42.4974% (1.00 1.00 2.26 4.69) = 83.665% kept HB2 ASP- 78 - HB3 GLU- 79 5.29 +/- 0.95 12.935% * 55.6238% (0.76 1.00 3.87 15.30) = 16.333% kept HB2 ASP- 78 - HB2 GLN 90 9.49 +/- 0.89 0.224% * 0.1068% (0.28 1.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HB3 GLU- 79 13.63 +/- 0.92 0.032% * 0.6589% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB2 GLN 90 11.55 +/- 0.80 0.075% * 0.1395% (0.37 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 20.79 +/- 0.55 0.002% * 0.2448% (0.07 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 18.26 +/- 1.65 0.005% * 0.0938% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 26.69 +/- 1.07 0.000% * 0.3631% (0.97 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 24.92 +/- 0.77 0.001% * 0.0745% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 31.32 +/- 0.84 0.000% * 0.1349% (0.36 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 25.35 +/- 1.14 0.001% * 0.0349% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 27.16 +/- 0.70 0.000% * 0.0277% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 54.0: O T HA GLU- 79 - HB3 GLU- 79 2.80 +/- 0.21 93.931% * 98.8585% (0.80 10.00 4.26 54.04) = 99.999% kept HB THR 77 - HB2 GLN 90 4.87 +/- 0.64 5.247% * 0.0142% (0.11 1.00 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 11.13 +/- 0.83 0.027% * 0.3673% (0.30 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLN 90 6.85 +/- 0.54 0.564% * 0.0142% (0.11 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 79 8.18 +/- 0.45 0.185% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.65 +/- 0.96 0.016% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.84 +/- 0.48 0.012% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.61 +/- 0.89 0.003% * 0.1210% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 15.10 +/- 0.97 0.004% * 0.0434% (0.35 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 18.20 +/- 1.47 0.002% * 0.1168% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.91 +/- 0.43 0.007% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 18.62 +/- 0.54 0.001% * 0.0450% (0.36 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.29 +/- 0.99 0.000% * 0.1071% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 22.02 +/- 1.16 0.000% * 0.0508% (0.41 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 20.85 +/- 0.45 0.001% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 26.55 +/- 3.88 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 28.66 +/- 0.55 0.000% * 0.0398% (0.32 1.00 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 29.36 +/- 0.94 0.000% * 0.0343% (0.28 1.00 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 26.83 +/- 0.58 0.000% * 0.0128% (0.10 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 36.70 +/- 3.68 0.000% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2908 (4.47, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.27, support = 3.96, residual support = 95.3: O T HA GLN 90 - HB2 GLN 90 2.35 +/- 0.17 98.914% * 96.0605% (0.27 10.00 3.96 95.34) = 99.999% kept HA ALA 91 - HB2 GLN 90 5.32 +/- 0.27 1.044% * 0.0644% (0.18 1.00 0.02 32.29) = 0.001% T HA GLN 90 - HB3 GLU- 79 10.62 +/- 0.71 0.013% * 2.5853% (0.73 10.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 GLU- 79 10.27 +/- 1.11 0.020% * 0.0990% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 79 13.10 +/- 1.89 0.006% * 0.1733% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 15.50 +/- 0.56 0.002% * 0.1105% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 19.10 +/- 0.77 0.000% * 0.2974% (0.84 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 17.19 +/- 0.44 0.001% * 0.0856% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 21.24 +/- 0.93 0.000% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 21.22 +/- 0.97 0.000% * 0.1873% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 18.07 +/- 0.77 0.001% * 0.0368% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 20.37 +/- 0.55 0.000% * 0.0696% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2909 (2.90, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.973, support = 2.24, residual support = 5.82: HB2 ASP- 76 - HB2 GLU- 79 2.80 +/- 0.59 92.664% * 39.5761% (1.00 2.03 4.69) = 89.337% kept HB2 ASP- 78 - HB2 GLU- 79 4.96 +/- 0.76 7.319% * 59.8039% (0.76 4.01 15.30) = 10.663% kept HB2 ASN 28 - HB2 GLU- 79 13.93 +/- 0.71 0.013% * 0.0684% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 18.33 +/- 1.51 0.003% * 0.0974% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 26.57 +/- 0.55 0.000% * 0.3769% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 24.62 +/- 0.76 0.000% * 0.0773% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 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 = 5.36, residual support = 48.7: HN LEU 80 - HB2 GLU- 79 2.63 +/- 0.75 99.941% * 98.5115% (0.61 5.36 48.65) = 100.000% kept HN SER 85 - HB2 GLU- 79 10.45 +/- 0.68 0.047% * 0.2951% (0.49 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 16.82 +/- 0.61 0.003% * 0.5258% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLU- 79 15.85 +/- 1.34 0.007% * 0.2275% (0.38 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 19.06 +/- 0.66 0.002% * 0.4402% (0.73 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.10 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.55, residual support = 48.7: HN LEU 80 - HB3 GLU- 79 2.55 +/- 0.63 99.571% * 97.9079% (0.61 5.55 48.65) = 99.999% kept HN SER 85 - HB2 GLN 90 7.52 +/- 0.52 0.344% * 0.1053% (0.18 0.02 0.02) = 0.000% HN SER 85 - HB3 GLU- 79 10.38 +/- 0.51 0.037% * 0.2834% (0.49 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 10.93 +/- 0.90 0.033% * 0.1312% (0.23 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.63 +/- 1.03 0.002% * 0.5050% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 16.33 +/- 1.55 0.004% * 0.2185% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 13.93 +/- 0.70 0.008% * 0.0812% (0.14 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 18.98 +/- 0.97 0.001% * 0.4228% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 23.41 +/- 0.63 0.000% * 0.1876% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 25.16 +/- 0.55 0.000% * 0.1571% (0.27 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.04 A, kept. Peak 2912 (8.61, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 5.59, residual support = 95.3: O HN GLN 90 - HB2 GLN 90 3.80 +/- 0.29 98.236% * 95.2422% (0.23 5.59 95.34) = 99.994% kept HE1 HIS 22 - HB3 GLU- 79 8.03 +/- 0.87 1.451% * 0.2333% (0.15 0.02 0.02) = 0.004% HN GLN 90 - HB3 GLU- 79 11.36 +/- 1.33 0.200% * 0.9171% (0.61 0.02 0.02) = 0.002% HN GLY 109 - HB2 GLN 90 12.35 +/- 0.49 0.088% * 0.5039% (0.33 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLU- 79 18.20 +/- 0.94 0.009% * 1.3561% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 23.35 +/- 1.32 0.002% * 1.2108% (0.80 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 21.50 +/- 0.51 0.003% * 0.4499% (0.30 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 18.13 +/- 1.44 0.010% * 0.0867% (0.06 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.05 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.12, residual support = 48.7: HN LEU 80 - QG GLU- 79 3.16 +/- 0.79 99.811% * 98.4446% (0.61 5.12 48.65) = 99.999% kept HN SER 85 - QG GLU- 79 9.97 +/- 0.76 0.146% * 0.3083% (0.49 0.02 0.02) = 0.000% HN GLN 32 - QG GLU- 79 14.89 +/- 1.05 0.018% * 0.5494% (0.87 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 15.77 +/- 1.50 0.016% * 0.2377% (0.38 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 17.16 +/- 0.96 0.008% * 0.4599% (0.73 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.13 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.48, residual support = 48.7: O HN LEU 80 - HA GLU- 79 3.47 +/- 0.21 99.786% * 97.1835% (0.28 5.48 48.65) = 99.998% kept HN SER 85 - HA GLU- 79 9.79 +/- 0.50 0.207% * 1.0653% (0.84 0.02 0.02) = 0.002% HN GLN 32 - HA GLU- 79 18.50 +/- 0.60 0.005% * 1.2726% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 21.09 +/- 0.60 0.002% * 0.4787% (0.38 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.32 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.6, support = 4.57, residual support = 86.2: O HG LEU 80 - QD2 LEU 80 2.10 +/- 0.01 76.480% * 23.3760% (0.34 1.00 4.09 86.23) = 50.842% kept O HB2 LEU 80 - QD2 LEU 80 2.66 +/- 0.37 23.438% * 73.7489% (0.87 1.00 5.07 86.23) = 49.156% kept T HB3 LEU 73 - QD2 LEU 80 7.47 +/- 0.72 0.044% * 0.8356% (0.25 10.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 80 8.15 +/- 0.76 0.027% * 0.3285% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 11.79 +/- 0.60 0.003% * 0.3234% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 11.28 +/- 0.73 0.003% * 0.1502% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 12.27 +/- 0.75 0.002% * 0.1034% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 13.47 +/- 1.41 0.001% * 0.1258% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 13.74 +/- 0.55 0.001% * 0.1258% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 16.94 +/- 1.46 0.000% * 0.2561% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 13.85 +/- 0.68 0.001% * 0.0663% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 21.96 +/- 1.84 0.000% * 0.3234% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 18.88 +/- 1.33 0.000% * 0.1034% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 18.64 +/- 1.17 0.000% * 0.0746% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 21.97 +/- 0.66 0.000% * 0.0587% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 0.906, support = 5.44, residual support = 61.2: HA LEU 80 - QD2 LEU 80 2.67 +/- 0.82 58.153% * 59.9146% (0.87 6.26 86.23) = 68.961% kept HA THR 23 - QD2 LEU 80 2.91 +/- 0.51 39.542% * 39.6496% (0.99 3.63 5.69) = 31.031% kept HB THR 23 - QD2 LEU 80 4.56 +/- 0.45 2.224% * 0.1602% (0.73 0.02 5.69) = 0.007% HA ASP- 78 - QD2 LEU 80 7.97 +/- 0.56 0.080% * 0.1767% (0.80 0.02 2.30) = 0.000% HA ASP- 105 - QD2 LEU 80 18.00 +/- 0.73 0.001% * 0.0989% (0.45 0.02 0.02) = 0.000% Distance limit 2.66 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 = 0.522, support = 3.48, residual support = 15.7: HN THR 23 - QD2 LEU 80 3.47 +/- 0.67 57.804% * 21.2697% (0.41 2.60 5.69) = 42.564% kept HN LYS+ 81 - QD2 LEU 80 4.55 +/- 0.76 22.681% * 42.6082% (0.38 5.70 35.45) = 33.456% kept HE3 TRP 27 - QD2 LEU 80 4.84 +/- 1.09 19.487% * 35.5444% (0.92 1.93 5.92) = 23.979% kept QE PHE 95 - QD2 LEU 80 12.83 +/- 0.87 0.022% * 0.1785% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 17.99 +/- 0.77 0.003% * 0.3453% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 18.15 +/- 0.77 0.003% * 0.0539% (0.14 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 2.87, residual support = 9.04: HN VAL 24 - QD2 LEU 80 2.73 +/- 0.40 99.948% * 99.4997% (0.31 2.87 9.04) = 100.000% kept HN VAL 43 - QD2 LEU 80 10.32 +/- 0.70 0.052% * 0.5003% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.266, support = 3.88, residual support = 24.5: HN LYS+ 81 - QD1 LEU 80 4.31 +/- 0.66 32.374% * 64.6435% (0.24 5.36 35.45) = 63.236% kept HN THR 23 - QD1 LEU 80 3.77 +/- 1.09 56.454% * 18.9429% (0.27 1.43 5.69) = 32.314% kept HE3 TRP 27 - QD1 LEU 80 5.70 +/- 1.50 10.266% * 14.3177% (0.60 0.48 5.92) = 4.442% kept HE3 TRP 27 - QD2 LEU 98 7.42 +/- 0.54 0.705% * 0.3399% (0.34 0.02 0.02) = 0.007% QE PHE 95 - QD2 LEU 98 10.23 +/- 0.62 0.099% * 0.1651% (0.17 0.02 0.02) = 0.000% QE PHE 95 - QD1 LEU 80 12.82 +/- 1.37 0.026% * 0.2880% (0.29 0.02 0.02) = 0.000% HN THR 23 - QD2 LEU 98 12.45 +/- 0.50 0.028% * 0.1514% (0.15 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 17.73 +/- 1.40 0.004% * 0.5572% (0.56 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 14.12 +/- 0.53 0.013% * 0.1382% (0.14 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 16.97 +/- 0.58 0.005% * 0.3194% (0.32 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 12.92 +/- 0.73 0.024% * 0.0498% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 18.47 +/- 1.46 0.003% * 0.0869% (0.09 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.07 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 5.86, residual support = 107.4: HN LYS+ 81 - QG LYS+ 81 2.32 +/- 0.45 99.937% * 98.7836% (0.87 5.86 107.36) = 100.000% kept HE3 TRP 27 - QG LYS+ 81 11.58 +/- 0.98 0.014% * 0.1743% (0.45 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 33 10.68 +/- 1.60 0.020% * 0.0834% (0.21 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 11.13 +/- 1.36 0.015% * 0.0450% (0.12 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 15.26 +/- 0.68 0.003% * 0.2045% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 14.43 +/- 1.08 0.003% * 0.0979% (0.25 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.08 +/- 1.78 0.002% * 0.0383% (0.10 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 19.67 +/- 1.32 0.001% * 0.1459% (0.38 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.81 +/- 0.82 0.002% * 0.0321% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.94 +/- 0.98 0.000% * 0.1614% (0.42 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 16.36 +/- 1.77 0.002% * 0.0252% (0.06 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 20.07 +/- 1.21 0.000% * 0.0742% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 17.71 +/- 1.24 0.001% * 0.0116% (0.03 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 25.21 +/- 1.10 0.000% * 0.0699% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 24.81 +/- 0.57 0.000% * 0.0526% (0.14 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.642, support = 0.0198, residual support = 0.0198: HN GLU- 79 - QG LYS+ 81 4.67 +/- 0.50 95.964% * 29.1271% (0.65 0.02 0.02) = 99.174% kept HN VAL 70 - HG2 LYS+ 33 10.27 +/- 2.16 1.707% * 8.8625% (0.20 0.02 0.02) = 0.537% HN THR 94 - HG2 LYS+ 106 9.69 +/- 1.20 1.995% * 2.4703% (0.05 0.02 0.02) = 0.175% HN THR 94 - QG LYS+ 81 13.01 +/- 0.74 0.217% * 11.2272% (0.25 0.02 0.02) = 0.086% HN VAL 70 - HG2 LYS+ 106 16.81 +/- 1.23 0.058% * 4.0728% (0.09 0.02 0.02) = 0.008% HN GLU- 79 - HG2 LYS+ 33 20.84 +/- 0.75 0.014% * 13.9455% (0.31 0.02 0.02) = 0.007% HN GLU- 79 - HG2 LYS+ 106 19.76 +/- 1.39 0.022% * 6.4088% (0.14 0.02 0.02) = 0.005% HN VAL 70 - QG LYS+ 81 24.06 +/- 0.44 0.006% * 18.5105% (0.41 0.02 0.02) = 0.004% HN THR 94 - HG2 LYS+ 33 20.05 +/- 0.78 0.017% * 5.3754% (0.12 0.02 0.02) = 0.003% Distance limit 3.71 A violated in 13 structures by 0.96 A, eliminated. Peak unassigned. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.23, residual support = 107.3: O HN LYS+ 81 - QB LYS+ 81 2.41 +/- 0.23 87.649% * 96.8950% (0.38 5.23 107.36) = 99.986% kept QD PHE 55 - HB3 PRO 52 5.28 +/- 1.56 12.245% * 0.0981% (0.10 0.02 0.72) = 0.014% HE3 TRP 27 - QB LYS+ 81 11.85 +/- 1.05 0.008% * 0.9105% (0.92 0.02 0.02) = 0.000% HN THR 23 - QB LYS+ 81 10.28 +/- 0.60 0.017% * 0.4055% (0.41 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 8.26 +/- 1.31 0.079% * 0.0507% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 16.69 +/- 0.55 0.001% * 0.4422% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 20.69 +/- 1.14 0.000% * 0.8556% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 20.55 +/- 1.86 0.000% * 0.1044% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 20.79 +/- 1.92 0.000% * 0.0425% (0.04 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 25.29 +/- 0.57 0.000% * 0.1335% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 22.16 +/- 1.35 0.000% * 0.0465% (0.05 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 20.97 +/- 1.05 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2923 (7.30, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.32, residual support = 107.4: O HN LYS+ 81 - HA LYS+ 81 2.79 +/- 0.05 99.971% * 99.3603% (0.87 5.32 107.36) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 11.70 +/- 1.28 0.025% * 0.1931% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 15.89 +/- 0.76 0.003% * 0.2266% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 21.07 +/- 1.22 0.001% * 0.1617% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 26.52 +/- 0.75 0.000% * 0.0583% (0.14 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2924 (4.83, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.468, support = 3.87, residual support = 30.0: HA LEU 80 - QG LYS+ 81 4.35 +/- 0.50 37.540% * 87.2112% (0.38 4.53 35.45) = 84.683% kept HA ASP- 78 - QG LYS+ 81 4.03 +/- 1.38 60.397% * 9.7834% (0.98 0.19 0.02) = 15.284% kept HA THR 23 - QG LYS+ 81 7.84 +/- 0.99 1.463% * 0.7835% (0.76 0.02 0.02) = 0.030% HB THR 23 - QG LYS+ 81 9.84 +/- 1.15 0.323% * 0.2557% (0.25 0.02 0.02) = 0.002% HA PHE 45 - QG LYS+ 81 9.89 +/- 0.79 0.170% * 0.1582% (0.15 0.02 0.02) = 0.001% HA THR 23 - HG2 LYS+ 33 15.92 +/- 0.94 0.011% * 0.3751% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 14.86 +/- 1.51 0.018% * 0.1224% (0.12 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 12.83 +/- 1.47 0.054% * 0.0348% (0.03 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 18.59 +/- 1.02 0.005% * 0.1842% (0.18 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 20.40 +/- 1.33 0.003% * 0.2211% (0.22 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 17.32 +/- 0.69 0.007% * 0.0757% (0.07 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 24.00 +/- 0.68 0.001% * 0.4812% (0.47 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 21.51 +/- 1.69 0.002% * 0.1724% (0.17 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 19.28 +/- 1.39 0.004% * 0.0847% (0.08 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 22.93 +/- 1.63 0.001% * 0.0563% (0.05 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.03 A, kept. Peak 2925 (9.48, 3.99, 61.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2926 (8.66, 3.85, 61.93 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 3.69, residual support = 34.8: O HN SER 82 - HB3 SER 82 3.03 +/- 0.20 99.999% * 97.4780% (0.41 3.69 34.81) = 100.000% kept HN GLY 16 - HB3 SER 82 24.57 +/- 0.86 0.000% * 1.2610% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 29.35 +/- 0.64 0.000% * 1.2610% (0.98 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.319, support = 3.83, residual support = 16.8: O HN TRP 49 - HA SER 48 3.54 +/- 0.05 35.391% * 51.6763% (0.40 3.79 14.58) = 48.818% kept HN VAL 83 - HB2 SER 82 3.31 +/- 0.16 53.221% * 33.2054% (0.24 4.10 20.59) = 47.173% kept HN CYS 50 - HA SER 48 4.54 +/- 0.76 11.308% * 13.2820% (0.36 1.08 0.02) = 4.009% kept HE22 GLN 30 - HA VAL 70 10.91 +/- 1.54 0.057% * 0.0770% (0.11 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 15.27 +/- 1.93 0.009% * 0.2217% (0.32 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 17.59 +/- 0.96 0.002% * 0.4967% (0.72 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 19.62 +/- 1.66 0.001% * 0.4465% (0.65 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 15.36 +/- 1.20 0.006% * 0.0890% (0.13 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 18.84 +/- 1.63 0.002% * 0.1217% (0.18 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 20.96 +/- 0.49 0.001% * 0.0563% (0.08 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 25.54 +/- 1.36 0.000% * 0.1550% (0.23 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 26.33 +/- 0.56 0.000% * 0.1725% (0.25 0.02 0.02) = 0.000% Distance limit 3.92 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 = 4.3, residual support = 34.8: O HN SER 82 - HB2 SER 82 2.17 +/- 0.33 99.896% * 95.5799% (0.39 4.30 34.81) = 100.000% kept HN GLY 16 - HA VAL 70 8.64 +/- 1.28 0.101% * 0.3682% (0.32 0.02 0.02) = 0.000% HN SER 82 - HA SER 48 15.20 +/- 1.43 0.002% * 0.2442% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 18.74 +/- 0.83 0.000% * 0.3682% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 25.31 +/- 0.79 0.000% * 1.0603% (0.93 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 23.38 +/- 0.86 0.000% * 0.5822% (0.51 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 23.91 +/- 0.74 0.000% * 0.5822% (0.51 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 30.29 +/- 0.54 0.000% * 1.0603% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 23.48 +/- 0.48 0.000% * 0.1544% (0.14 0.02 0.02) = 0.000% Distance limit 3.94 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 = 42.3: HN ALA 84 - HB VAL 83 3.10 +/- 0.21 99.991% * 98.8131% (0.44 5.33 42.31) = 100.000% kept HE21 GLN 32 - HB VAL 83 16.47 +/- 1.36 0.005% * 0.6829% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 19.51 +/- 0.72 0.002% * 0.3706% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 18.98 +/- 0.91 0.002% * 0.1334% (0.16 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.05 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.81, residual support = 87.0: O HN VAL 83 - HB VAL 83 2.27 +/- 0.34 99.996% * 99.2738% (0.65 4.81 87.05) = 100.000% kept HN CYS 50 - HB VAL 83 16.20 +/- 1.37 0.002% * 0.5682% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 14.77 +/- 0.83 0.002% * 0.1580% (0.25 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 0.0199, residual support = 0.0199: HZ2 TRP 87 - HA ALA 84 7.78 +/- 0.34 79.763% * 31.7530% (0.96 0.02 0.02) = 84.074% kept HD21 ASN 28 - HA ALA 84 11.06 +/- 0.81 10.559% * 30.7120% (0.93 0.02 0.02) = 10.765% kept QE PHE 60 - HA ALA 84 11.27 +/- 0.46 8.746% * 16.7431% (0.51 0.02 0.02) = 4.861% kept HN ILE 56 - HA ALA 84 17.32 +/- 0.64 0.675% * 8.8482% (0.27 0.02 0.02) = 0.198% HN LEU 63 - HA ALA 84 20.29 +/- 0.55 0.256% * 11.9438% (0.36 0.02 0.02) = 0.102% Distance limit 3.41 A violated in 20 structures by 4.09 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 0.571, residual support = 0.831: QE PHE 45 - HA ALA 84 3.52 +/- 1.03 99.946% * 94.5451% (0.81 0.57 0.83) = 99.998% kept QD PHE 72 - HA ALA 84 15.39 +/- 0.57 0.044% * 3.8253% (0.93 0.02 0.02) = 0.002% HZ PHE 72 - HA ALA 84 19.60 +/- 1.07 0.010% * 1.6296% (0.40 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 3 structures by 0.27 A, kept. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 1.36, residual support = 12.6: HB ILE 89 - HA ALA 84 2.04 +/- 0.10 99.999% * 98.4479% (0.91 1.36 12.62) = 100.000% kept QG1 ILE 56 - HA ALA 84 13.94 +/- 0.47 0.001% * 0.6859% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 20.46 +/- 0.68 0.000% * 0.8662% (0.55 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.739, support = 3.3, residual support = 32.5: QG2 VAL 83 - HA ALA 84 3.34 +/- 0.29 67.961% * 48.6346% (0.66 3.55 42.31) = 66.840% kept QD1 ILE 89 - HA ALA 84 3.83 +/- 0.23 31.985% * 51.2661% (0.89 2.79 12.62) = 33.160% kept QD2 LEU 31 - HA ALA 84 11.12 +/- 0.71 0.054% * 0.0993% (0.24 0.02 0.02) = 0.000% Distance limit 3.66 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 = 2.78, residual support = 12.6: HG13 ILE 89 - HA ALA 84 2.36 +/- 0.32 100.000% *100.0000% (0.55 2.78 12.62) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2936 (0.10, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.743, support = 3.57, residual support = 31.9: QG2 VAL 83 - QB ALA 84 3.86 +/- 0.41 71.293% * 42.0916% (0.66 1.00 3.56 42.31) = 64.851% kept QD1 ILE 89 - QB ALA 84 4.56 +/- 0.16 28.506% * 57.0492% (0.89 1.00 3.59 12.62) = 35.145% kept T QD2 LEU 31 - QB ALA 84 10.45 +/- 0.66 0.200% * 0.8591% (0.24 10.00 0.02 0.02) = 0.004% Distance limit 3.74 A violated in 0 structures by 0.07 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.68, residual support = 12.6: HG13 ILE 89 - QB ALA 84 3.84 +/- 0.21 100.000% *100.0000% (0.55 3.68 12.62) = 100.000% kept Distance limit 3.66 A violated in 1 structures by 0.20 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 0.26, residual support = 0.831: QD PHE 45 - QB ALA 84 4.16 +/- 0.73 99.980% * 97.2536% (0.87 0.26 0.83) = 100.000% kept HD2 HIS 122 - QB ALA 84 19.07 +/- 0.63 0.016% * 1.4600% (0.17 0.02 0.02) = 0.000% HE22 GLN 116 - QB ALA 84 23.49 +/- 1.26 0.005% * 1.2863% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 6 structures by 0.41 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 = 0.66, support = 0.0199, residual support = 0.0199: HN TRP 49 - QB ALA 84 9.72 +/- 0.55 84.080% * 28.9138% (0.59 0.02 0.02) = 77.125% kept HE22 GLN 30 - QB ALA 84 13.44 +/- 1.52 15.377% * 46.0056% (0.93 0.02 0.02) = 22.442% kept HD22 ASN 69 - QB ALA 84 22.81 +/- 0.92 0.544% * 25.0806% (0.51 0.02 0.02) = 0.433% Distance limit 4.08 A violated in 20 structures by 5.35 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 +/- 0.05 99.990% * 98.6335% (0.99 3.15 18.07) = 100.000% kept HN THR 94 - QB SER 85 13.08 +/- 0.25 0.002% * 0.1406% (0.22 0.02 0.02) = 0.000% HN SER 85 - QB SER 48 13.62 +/- 1.05 0.002% * 0.1526% (0.24 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 16.86 +/- 0.48 0.000% * 0.5479% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.94 +/- 0.37 0.004% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.89 +/- 0.35 0.001% * 0.0217% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 19.30 +/- 0.56 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 22.57 +/- 0.62 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 23.85 +/- 0.42 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 25.09 +/- 0.78 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 23.78 +/- 0.54 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 22.89 +/- 0.72 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2941 (8.30, 3.96, 63.04 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 3.33, residual support = 13.3: HN ASP- 86 - QB SER 85 2.97 +/- 0.06 99.912% * 97.6197% (0.87 3.33 13.31) = 100.000% kept HN GLU- 29 - QB SER 85 14.85 +/- 0.58 0.007% * 0.6619% (0.98 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 15.87 +/- 0.52 0.004% * 0.5407% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.34 +/- 0.63 0.061% * 0.0141% (0.02 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 15.32 +/- 0.94 0.006% * 0.1428% (0.21 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 19.87 +/- 0.68 0.001% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 19.77 +/- 0.60 0.001% * 0.1318% (0.20 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 17.27 +/- 0.80 0.003% * 0.0223% (0.03 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 22.02 +/- 0.68 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 23.38 +/- 2.57 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 23.09 +/- 0.43 0.000% * 0.0904% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 26.69 +/- 1.70 0.000% * 0.1503% (0.22 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 18.46 +/- 0.57 0.002% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 24.95 +/- 0.57 0.000% * 0.0834% (0.12 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 26.65 +/- 0.67 0.000% * 0.1021% (0.15 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 23.80 +/- 1.67 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 23.32 +/- 1.00 0.000% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 26.14 +/- 1.05 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% Distance limit 3.34 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 = 3.13, residual support = 16.7: O HN SER 117 - QB SER 117 2.18 +/- 0.15 100.000% * 91.5407% (0.12 3.13 16.72) = 100.000% kept HN SER 117 - QB SER 85 25.29 +/- 0.40 0.000% * 3.7894% (0.80 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 24.90 +/- 0.60 0.000% * 2.6792% (0.57 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 23.03 +/- 0.45 0.000% * 0.9240% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 20.41 +/- 0.52 0.000% * 0.4134% (0.09 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 22.62 +/- 0.69 0.000% * 0.6533% (0.14 0.02 0.02) = 0.000% Distance limit 3.28 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 2.81 +/- 0.03 99.988% * 99.3061% (0.99 3.65 18.07) = 100.000% kept HN THR 94 - HA SER 85 12.90 +/- 0.29 0.011% * 0.1221% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 19.59 +/- 0.39 0.001% * 0.4757% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 21.85 +/- 0.47 0.000% * 0.0960% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 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 2.96 +/- 0.55 99.954% * 98.1294% (0.95 3.56 40.96) = 100.000% kept HN GLN 30 - HB3 ASP- 86 13.77 +/- 0.44 0.014% * 0.5716% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 13.06 +/- 0.58 0.019% * 0.3302% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 15.30 +/- 0.87 0.010% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 21.64 +/- 3.46 0.002% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 26.28 +/- 1.97 0.000% * 0.4006% (0.69 0.02 0.02) = 0.000% Distance limit 3.54 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 2.37 +/- 0.22 99.991% * 97.0471% (0.49 4.87 40.96) = 100.000% kept HN GLN 30 - HB2 ASP- 86 13.64 +/- 0.39 0.003% * 0.4633% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASP- 86 15.46 +/- 0.53 0.002% * 0.7554% (0.92 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 13.05 +/- 0.42 0.004% * 0.1263% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 21.18 +/- 3.07 0.000% * 0.7897% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 25.80 +/- 1.91 0.000% * 0.8183% (1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2946 (7.73, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.395, support = 3.58, residual support = 22.3: HD1 TRP 87 - HB2 ASP- 86 3.31 +/- 0.14 94.002% * 38.7567% (0.38 3.60 22.32) = 91.287% kept HE3 TRP 87 - HB2 ASP- 86 5.32 +/- 0.43 5.853% * 59.3969% (0.61 3.41 22.32) = 8.711% kept HN ALA 91 - HB2 ASP- 86 10.85 +/- 0.67 0.080% * 0.5426% (0.95 0.02 0.02) = 0.001% HN TRP 27 - HB2 ASP- 86 11.33 +/- 0.40 0.062% * 0.5536% (0.97 0.02 0.02) = 0.001% HN ALA 61 - HB2 ASP- 86 20.94 +/- 0.59 0.002% * 0.5144% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 19.83 +/- 0.61 0.002% * 0.2358% (0.41 0.02 0.02) = 0.000% Distance limit 3.32 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 2.46 +/- 0.30 99.375% * 98.2344% (0.22 10.00 2.25 10.73) = 99.999% kept HB3 SER 82 - HB2 ASP- 86 5.84 +/- 0.52 0.621% * 0.1814% (0.41 1.00 0.02 0.02) = 0.001% HA GLN 30 - HB2 ASP- 86 16.00 +/- 0.42 0.002% * 0.4258% (0.97 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 ASP- 86 18.61 +/- 0.69 0.001% * 0.3957% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 21.00 +/- 1.68 0.000% * 0.4073% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 17.50 +/- 0.64 0.001% * 0.0873% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 18.95 +/- 0.60 0.001% * 0.0681% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 23.04 +/- 0.55 0.000% * 0.1227% (0.28 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 24.45 +/- 2.38 0.000% * 0.0773% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.05, residual support = 41.0: O HN ASP- 86 - HA ASP- 86 2.73 +/- 0.01 99.992% * 96.4709% (0.49 4.05 40.96) = 100.000% kept HN LYS+ 99 - HA ASP- 86 16.84 +/- 0.50 0.002% * 0.9028% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HA ASP- 86 16.01 +/- 0.45 0.003% * 0.5537% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 15.13 +/- 0.52 0.004% * 0.1509% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 23.46 +/- 3.24 0.000% * 0.9438% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 28.63 +/- 1.95 0.000% * 0.9780% (1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2949 (7.72, 4.34, 57.63 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 69.3: HE3 TRP 87 - HA TRP 87 3.20 +/- 0.09 99.847% * 98.4745% (0.99 3.31 69.26) = 99.999% kept HN ALA 91 - HA TRP 87 9.70 +/- 0.79 0.143% * 0.5211% (0.87 0.02 0.02) = 0.001% HN TRP 27 - HA TRP 87 15.43 +/- 0.42 0.008% * 0.3161% (0.53 0.02 6.24) = 0.000% HN ALA 61 - HA TRP 87 21.20 +/- 0.48 0.001% * 0.5546% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 24.21 +/- 0.66 0.001% * 0.1337% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.21 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.02, residual support = 69.3: O HE3 TRP 87 - HB2 TRP 87 2.49 +/- 0.04 99.949% * 98.3315% (0.99 3.02 69.26) = 100.000% kept HN ALA 91 - HB2 TRP 87 9.19 +/- 0.90 0.048% * 0.5700% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 14.81 +/- 0.52 0.002% * 0.3457% (0.53 0.02 6.24) = 0.000% HN ALA 61 - HB2 TRP 87 19.08 +/- 0.49 0.001% * 0.6066% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 22.32 +/- 0.73 0.000% * 0.1463% (0.22 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2951 (7.72, 2.50, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 0.02, residual support = 67.6: O HE3 TRP 87 - HB3 TRP 87 4.04 +/- 0.02 97.328% * 28.0743% (0.99 0.02 69.26) = 97.673% kept HN ALA 91 - HB3 TRP 87 7.66 +/- 0.85 2.605% * 24.5699% (0.87 0.02 0.02) = 2.288% kept HN TRP 27 - HB3 TRP 87 14.25 +/- 0.52 0.052% * 14.9024% (0.53 0.02 6.24) = 0.028% HN ALA 61 - HB3 TRP 87 18.49 +/- 0.47 0.011% * 26.1473% (0.92 0.02 0.02) = 0.010% HN GLN 17 - HB3 TRP 87 22.00 +/- 0.66 0.004% * 6.3061% (0.22 0.02 0.02) = 0.001% Distance limit 3.16 A violated in 20 structures by 0.87 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.899, support = 1.96, residual support = 16.2: QD1 ILE 89 - HB2 TRP 87 3.21 +/- 0.19 96.660% * 56.9826% (0.90 1.97 16.36) = 97.544% kept QG2 VAL 83 - HB2 TRP 87 5.81 +/- 0.37 3.258% * 42.5498% (1.00 1.32 11.01) = 2.455% kept QD2 LEU 31 - HB2 TRP 87 10.61 +/- 0.56 0.082% * 0.4677% (0.73 0.02 1.94) = 0.001% Distance limit 3.71 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 = 3.53, residual support = 16.4: T QD1 ILE 89 - HB3 TRP 87 2.11 +/- 0.19 99.190% * 99.8495% (0.45 10.00 3.53 16.36) = 100.000% kept QG2 VAL 83 - HB3 TRP 87 4.98 +/- 0.40 0.771% * 0.0496% (0.22 1.00 0.02 11.01) = 0.000% QG2 VAL 75 - HB3 TRP 87 8.19 +/- 0.50 0.035% * 0.0619% (0.28 1.00 0.02 0.02) = 0.000% QG2 VAL 42 - HB3 TRP 87 11.52 +/- 0.53 0.004% * 0.0390% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 16.4: HG12 ILE 89 - HB3 TRP 87 1.96 +/- 0.18 99.932% * 54.8868% (0.22 0.75 16.36) = 99.993% kept QB ALA 91 - HB3 TRP 87 7.91 +/- 1.38 0.061% * 5.7027% (0.87 0.02 0.02) = 0.006% HG2 LYS+ 74 - HB3 TRP 87 13.09 +/- 0.58 0.002% * 5.8960% (0.90 0.02 0.02) = 0.000% QG2 ILE 56 - HB3 TRP 87 11.72 +/- 0.43 0.003% * 2.7027% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 17.33 +/- 0.91 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% QB ALA 34 - HB3 TRP 87 13.90 +/- 0.40 0.001% * 1.6393% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 17.21 +/- 0.52 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 18.66 +/- 0.52 0.000% * 6.0688% (0.92 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 19.59 +/- 0.61 0.000% * 6.5596% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 16.46 +/- 0.92 0.000% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 23.61 +/- 0.88 0.000% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 3.79 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 = 11.5: O HN ALA 88 - HA ALA 88 2.22 +/- 0.01 99.999% * 91.1240% (0.38 1.63 11.49) = 100.000% kept HN LEU 31 - HA ALA 88 18.73 +/- 0.37 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ALA 88 21.04 +/- 0.53 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 20.00 +/- 0.60 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 24.60 +/- 0.44 0.000% * 2.3819% (0.80 0.02 0.02) = 0.000% Distance limit 2.81 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 = 1.96, residual support = 11.5: O HN ALA 88 - QB ALA 88 2.82 +/- 0.09 99.993% * 92.5084% (0.38 1.96 11.49) = 100.000% kept HN LEU 31 - QB ALA 88 16.61 +/- 0.27 0.002% * 2.1778% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 88 17.71 +/- 0.44 0.002% * 2.1778% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 17.06 +/- 0.49 0.002% * 1.1256% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 20.75 +/- 0.30 0.001% * 2.0104% (0.80 0.02 0.02) = 0.000% Distance limit 3.42 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 = 214.9: QD1 ILE 89 - HA ILE 89 2.82 +/- 0.39 99.198% * 99.6619% (0.92 5.98 214.87) = 99.998% kept QG2 VAL 83 - HA ILE 89 6.55 +/- 0.51 0.791% * 0.2481% (0.69 0.02 0.02) = 0.002% QD2 LEU 31 - HA ILE 89 13.22 +/- 0.55 0.012% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.08 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.37, residual support = 40.6: O HN GLN 90 - HA ILE 89 2.89 +/- 0.53 99.724% * 99.4883% (0.99 6.37 40.57) = 100.000% kept HN GLY 109 - HA ILE 89 8.92 +/- 0.47 0.221% * 0.0877% (0.28 0.02 0.02) = 0.000% HN SER 82 - HA ILE 89 10.93 +/- 0.21 0.049% * 0.1413% (0.45 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 16.03 +/- 0.58 0.006% * 0.2827% (0.90 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 1 structures by 0.27 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.97, residual support = 214.9: O HN ILE 89 - HA ILE 89 2.78 +/- 0.11 99.995% * 98.8709% (0.76 5.97 214.87) = 100.000% kept HN CYS 21 - HA ILE 89 15.36 +/- 0.68 0.004% * 0.3884% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 20.06 +/- 0.47 0.001% * 0.4097% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 25.15 +/- 0.53 0.000% * 0.2452% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 21.80 +/- 0.51 0.000% * 0.0857% (0.20 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.933, support = 2.46, residual support = 7.96: HN ALA 91 - HA ILE 89 3.63 +/- 0.60 88.763% * 82.2046% (0.95 2.49 7.77) = 97.798% kept HD1 TRP 87 - HA ILE 89 5.38 +/- 0.15 10.387% * 15.7836% (0.38 1.20 16.36) = 2.197% kept HE3 TRP 87 - HA ILE 89 8.13 +/- 0.28 0.829% * 0.4238% (0.61 0.02 16.36) = 0.005% HN TRP 27 - HA ILE 89 16.18 +/- 0.48 0.014% * 0.6742% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 18.41 +/- 0.50 0.007% * 0.6266% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 24.04 +/- 0.57 0.001% * 0.2872% (0.41 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.15 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 214.8: O T QD1 ILE 89 - HB ILE 89 3.01 +/- 0.16 80.723% * 99.6065% (0.74 10.00 5.31 214.87) = 99.978% kept T QD1 ILE 89 - HB VAL 43 5.20 +/- 0.67 4.232% * 0.2175% (0.16 10.00 0.02 0.02) = 0.011% QG2 VAL 83 - HB ILE 89 4.46 +/- 0.39 8.876% * 0.0741% (0.55 1.00 0.02 0.02) = 0.008% T QD2 LEU 31 - HB VAL 43 5.78 +/- 0.51 2.098% * 0.0588% (0.04 10.00 0.02 0.02) = 0.002% QG2 VAL 83 - HB VAL 43 5.37 +/- 0.81 4.048% * 0.0162% (0.12 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HB ILE 89 11.80 +/- 0.52 0.023% * 0.0269% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 214.9: O T HG13 ILE 89 - HB ILE 89 2.26 +/- 0.04 99.896% * 99.7821% (0.78 10.00 4.97 214.87) = 100.000% kept T HG13 ILE 89 - HB VAL 43 7.25 +/- 0.63 0.104% * 0.2179% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 5.55, residual support = 214.9: O HN ILE 89 - HB ILE 89 2.67 +/- 0.15 99.879% * 98.4469% (0.61 5.55 214.87) = 100.000% kept HN CYS 21 - HB VAL 43 10.02 +/- 0.58 0.047% * 0.0910% (0.16 0.02 0.02) = 0.000% HN ILE 89 - HB VAL 43 9.60 +/- 0.52 0.051% * 0.0775% (0.13 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 13.02 +/- 0.43 0.008% * 0.4166% (0.72 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 15.82 +/- 0.50 0.002% * 0.0960% (0.17 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 20.91 +/- 0.44 0.000% * 0.4395% (0.76 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 13.05 +/- 0.57 0.009% * 0.0201% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.79 +/- 0.46 0.003% * 0.0574% (0.10 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 19.94 +/- 0.31 0.001% * 0.0919% (0.16 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 23.76 +/- 0.41 0.000% * 0.2630% (0.45 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 2964 (5.61, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 9.36 +/- 0.29 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.43 A violated in 20 structures by 5.93 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 16.3: HD1 TRP 87 - QG2 ILE 89 4.31 +/- 0.09 99.709% * 23.9067% (0.95 0.02 16.36) = 99.859% kept HN TRP 27 - QG2 ILE 89 11.99 +/- 0.46 0.225% * 8.6206% (0.34 0.02 0.02) = 0.081% HN LYS+ 102 - QG2 ILE 89 15.97 +/- 0.64 0.040% * 20.2366% (0.80 0.02 0.02) = 0.034% HN THR 39 - QG2 ILE 89 18.94 +/- 0.27 0.014% * 23.3294% (0.92 0.02 0.02) = 0.014% HN GLU- 36 - QG2 ILE 89 19.24 +/- 0.29 0.013% * 23.9067% (0.95 0.02 0.02) = 0.013% Distance limit 3.47 A violated in 20 structures by 0.84 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 = 40.6: HN GLN 90 - QG2 ILE 89 2.21 +/- 0.65 99.894% * 99.1857% (0.61 7.22 40.57) = 100.000% kept HN SER 82 - QG2 ILE 89 8.70 +/- 0.19 0.094% * 0.4183% (0.92 0.02 0.02) = 0.000% HN ILE 103 - QG2 ILE 89 13.61 +/- 0.40 0.008% * 0.1863% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 16.20 +/- 0.40 0.003% * 0.0699% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 18.49 +/- 0.61 0.001% * 0.1398% (0.31 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.03 A, kept. Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 0.75, residual support = 9.79: T HB2 PHE 45 - QG2 ILE 89 2.74 +/- 0.21 99.942% * 99.5807% (0.97 10.00 0.75 9.79) = 100.000% kept HB2 CYS 21 - QG2 ILE 89 10.30 +/- 0.80 0.042% * 0.1448% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QG2 ILE 89 11.95 +/- 0.69 0.016% * 0.2745% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.175, support = 5.62, residual support = 39.1: QG GLN 90 - QG2 ILE 89 3.94 +/- 0.35 81.134% * 77.9652% (0.15 5.82 40.57) = 96.317% kept HG2 MET 92 - QG2 ILE 89 6.11 +/- 1.23 16.092% * 14.9249% (0.73 0.24 0.02) = 3.657% kept HB2 GLU- 79 - QG2 ILE 89 8.89 +/- 0.71 0.633% * 0.9823% (0.57 0.02 0.02) = 0.009% HB2 ASP- 44 - QG2 ILE 89 7.90 +/- 0.42 1.191% * 0.4824% (0.28 0.02 0.02) = 0.009% HG2 PRO 52 - QG2 ILE 89 9.29 +/- 1.68 0.666% * 0.3863% (0.22 0.02 0.02) = 0.004% QG GLU- 114 - QG2 ILE 89 10.66 +/- 0.65 0.197% * 1.1224% (0.65 0.02 0.02) = 0.003% HB3 PHE 72 - QG2 ILE 89 12.91 +/- 0.78 0.063% * 0.3434% (0.20 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 89 17.26 +/- 1.21 0.011% * 0.6512% (0.38 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 23.69 +/- 2.86 0.002% * 1.4493% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 18.69 +/- 1.61 0.008% * 0.4326% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 21.97 +/- 0.35 0.002% * 1.2599% (0.73 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.23 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 9.79: T HB3 PHE 45 - QG2 ILE 89 2.29 +/- 0.28 99.838% * 97.9151% (0.49 10.00 0.75 9.79) = 99.999% kept HB3 ASP- 86 - QG2 ILE 89 7.82 +/- 0.31 0.086% * 0.5364% (1.00 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QG2 ILE 89 8.57 +/- 0.47 0.045% * 0.1830% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 107 - QG2 ILE 89 9.50 +/- 0.34 0.026% * 0.0828% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG2 ILE 89 13.63 +/- 0.56 0.003% * 0.2611% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QG2 ILE 89 16.14 +/- 0.40 0.001% * 0.4100% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 16.94 +/- 0.66 0.001% * 0.5177% (0.97 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QG2 ILE 89 21.02 +/- 0.62 0.000% * 0.0939% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.464, support = 2.27, residual support = 11.9: QB ALA 84 - QG2 ILE 89 3.58 +/- 0.20 86.894% * 34.8330% (0.49 1.89 12.62) = 87.661% kept QB ALA 88 - QG2 ILE 89 5.44 +/- 0.11 7.144% * 59.1289% (0.31 5.05 7.18) = 12.234% kept HB3 LEU 80 - QG2 ILE 89 6.76 +/- 0.88 2.923% * 0.7525% (0.99 0.02 0.02) = 0.064% HB3 ASP- 44 - QG2 ILE 89 7.64 +/- 0.28 0.975% * 0.6586% (0.87 0.02 0.02) = 0.019% HB3 PRO 93 - QG2 ILE 89 6.90 +/- 0.21 1.806% * 0.3404% (0.45 0.02 0.02) = 0.018% HG LEU 98 - QG2 ILE 89 10.89 +/- 0.30 0.115% * 0.4605% (0.61 0.02 0.02) = 0.002% HG2 LYS+ 111 - QG2 ILE 89 11.93 +/- 0.70 0.066% * 0.7327% (0.97 0.02 0.02) = 0.001% HB2 LEU 63 - QG2 ILE 89 13.32 +/- 0.34 0.034% * 0.7182% (0.95 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 ILE 89 13.49 +/- 0.42 0.032% * 0.7525% (0.99 0.02 0.02) = 0.001% HG2 LYS+ 99 - QG2 ILE 89 18.01 +/- 0.36 0.006% * 0.5802% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 19.95 +/- 0.73 0.003% * 0.5513% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 21.47 +/- 0.55 0.002% * 0.4912% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.25 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.78, residual support = 214.9: O T HG13 ILE 89 - QG2 ILE 89 2.85 +/- 0.18 100.000% *100.0000% (0.98 10.00 5.78 214.87) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2972 (0.10, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.41, residual support = 214.9: T QD1 ILE 89 - QG2 ILE 89 1.75 +/- 0.06 99.623% * 99.2348% (0.92 10.00 6.41 214.87) = 99.997% kept T QG2 VAL 83 - QG2 ILE 89 4.55 +/- 0.39 0.374% * 0.7384% (0.69 10.00 0.02 0.02) = 0.003% QD2 LEU 31 - QG2 ILE 89 9.93 +/- 0.32 0.003% * 0.0268% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.85 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 = 214.9: O T QD1 ILE 89 - HG12 ILE 89 2.16 +/- 0.01 98.651% * 99.4549% (0.92 10.00 5.58 214.87) = 99.999% kept QG2 VAL 83 - HG12 ILE 89 4.75 +/- 0.75 1.333% * 0.0740% (0.69 1.00 0.02 0.02) = 0.001% T QD1 ILE 89 - HG3 LYS+ 99 15.69 +/- 0.51 0.001% * 0.4033% (0.37 10.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG12 ILE 89 11.40 +/- 0.63 0.005% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG3 LYS+ 99 10.37 +/- 1.09 0.010% * 0.0109% (0.10 1.00 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 15.85 +/- 0.90 0.001% * 0.0300% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 214.9: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.5961% (0.98 10.00 5.15 214.87) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 19.99 +/- 0.68 0.000% * 0.4039% (0.40 10.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 214.8: O T QD1 ILE 89 - HG13 ILE 89 2.16 +/- 0.01 91.570% * 99.8079% (0.90 10.00 5.27 214.87) = 99.990% kept QG2 VAL 83 - HG13 ILE 89 3.50 +/- 0.65 8.422% * 0.1113% (1.00 1.00 0.02 0.02) = 0.010% QD2 LEU 31 - HG13 ILE 89 10.44 +/- 0.57 0.008% * 0.0808% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 5.78, residual support = 214.9: O T QG2 ILE 89 - HG13 ILE 89 2.85 +/- 0.18 98.423% * 99.9734% (0.84 10.00 5.78 214.87) = 100.000% kept QG1 VAL 83 - HG13 ILE 89 5.85 +/- 0.62 1.577% * 0.0266% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 214.9: O T HB ILE 89 - HG13 ILE 89 2.26 +/- 0.04 99.876% * 98.8208% (0.49 10.00 4.97 214.87) = 99.999% kept T HB VAL 43 - HG13 ILE 89 7.25 +/- 0.63 0.104% * 0.9882% (0.49 10.00 0.02 0.02) = 0.001% QD LYS+ 81 - HG13 ILE 89 9.70 +/- 0.83 0.020% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 18.32 +/- 0.57 0.000% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 18.60 +/- 0.71 0.000% * 0.0313% (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 2978 (7.92, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.5, residual support = 214.9: HN ILE 89 - HG13 ILE 89 2.74 +/- 0.35 99.981% * 98.7742% (0.76 5.50 214.87) = 100.000% kept HN CYS 21 - HG13 ILE 89 12.68 +/- 0.88 0.016% * 0.4217% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 20.20 +/- 0.53 0.001% * 0.4448% (0.95 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 18.33 +/- 0.44 0.001% * 0.0931% (0.20 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 21.94 +/- 0.40 0.000% * 0.2662% (0.57 0.02 0.02) = 0.000% Distance limit 3.71 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 = 214.9: HN ILE 89 - HG12 ILE 89 1.90 +/- 0.22 99.993% * 98.2180% (0.76 5.73 214.87) = 100.000% kept HN SER 37 - HG3 LYS+ 99 10.68 +/- 0.81 0.005% * 0.1030% (0.23 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 14.23 +/- 0.80 0.001% * 0.4021% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 16.97 +/- 0.85 0.000% * 0.1720% (0.38 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 20.18 +/- 0.53 0.000% * 0.4242% (0.95 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 13.73 +/- 0.97 0.001% * 0.0360% (0.08 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 20.28 +/- 1.16 0.000% * 0.1631% (0.36 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 22.86 +/- 0.50 0.000% * 0.2539% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 19.50 +/- 0.56 0.000% * 0.0887% (0.20 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 21.78 +/- 0.56 0.000% * 0.1390% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2980 (-0.07, 0.09, 50.60 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.27, residual support = 214.9: O T HG13 ILE 89 - QD1 ILE 89 2.16 +/- 0.01 100.000% *100.0000% (0.98 10.00 5.27 214.87) = 100.000% kept Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 50.60 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.41, residual support = 214.9: T QG2 ILE 89 - QD1 ILE 89 1.75 +/- 0.06 99.917% * 99.7342% (0.84 10.00 6.41 214.87) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 5.91 +/- 0.65 0.083% * 0.2658% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2982 (1.22, 0.09, 50.60 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.58, residual support = 214.9: O T HG12 ILE 89 - QD1 ILE 89 2.16 +/- 0.01 99.968% * 99.2664% (1.00 10.00 5.58 214.87) = 100.000% kept HG2 LYS+ 74 - QD1 ILE 89 8.88 +/- 0.78 0.024% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 89 12.24 +/- 0.77 0.003% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 15.69 +/- 0.51 0.001% * 0.4460% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 13.84 +/- 0.92 0.002% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 13.79 +/- 0.77 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 15.03 +/- 0.91 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 17.07 +/- 0.61 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 5.31, residual support = 214.8: O T HB ILE 89 - QD1 ILE 89 3.01 +/- 0.16 94.914% * 98.8208% (0.49 10.00 5.31 214.87) = 99.948% kept T HB VAL 43 - QD1 ILE 89 5.20 +/- 0.67 4.962% * 0.9882% (0.49 10.00 0.02 0.02) = 0.052% QD LYS+ 81 - QD1 ILE 89 9.55 +/- 0.73 0.108% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 14.21 +/- 0.38 0.009% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 14.45 +/- 0.49 0.008% * 0.0313% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2984 (1.95, 0.09, 50.60 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 0.02, residual support = 0.02: T HB3 MET 96 - QD1 ILE 89 4.76 +/- 0.46 99.379% * 63.9859% (0.53 10.00 0.02 0.02) = 99.920% kept HB VAL 18 - QD1 ILE 89 13.13 +/- 0.96 0.249% * 7.3765% (0.61 1.00 0.02 0.02) = 0.029% HB3 ARG+ 54 - QD1 ILE 89 14.55 +/- 0.73 0.137% * 10.5495% (0.87 1.00 0.02 0.02) = 0.023% HB2 LEU 40 - QD1 ILE 89 14.69 +/- 0.59 0.128% * 10.9071% (0.90 1.00 0.02 0.02) = 0.022% HB2 LEU 67 - QD1 ILE 89 15.79 +/- 0.86 0.083% * 4.1485% (0.34 1.00 0.02 0.02) = 0.005% HB3 GLU- 14 - QD1 ILE 89 20.25 +/- 2.12 0.024% * 3.0326% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 3.45 A violated in 20 structures by 1.31 A, eliminated. Peak unassigned. Peak 2985 (2.49, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.53, residual support = 16.4: T HB3 TRP 87 - QD1 ILE 89 2.11 +/- 0.19 99.826% * 99.8369% (0.76 10.00 3.53 16.36) = 100.000% kept HG3 MET 96 - QD1 ILE 89 6.37 +/- 0.49 0.173% * 0.0177% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - QD1 ILE 89 17.68 +/- 0.61 0.000% * 0.1091% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 19.34 +/- 0.73 0.000% * 0.0363% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2986 (3.90, 0.09, 50.60 ppm): 2 chemical-shift based assignments, quality = 0.51, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 11.52 +/- 0.37 64.227% * 62.4025% (0.57 0.02 0.02) = 74.874% kept HB THR 118 - QD1 ILE 89 12.71 +/- 0.36 35.773% * 37.5975% (0.34 0.02 0.02) = 25.126% kept Distance limit 2.84 A violated in 20 structures by 7.85 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 2.57, residual support = 9.79: QD PHE 45 - QD1 ILE 89 2.44 +/- 0.23 99.996% * 96.1342% (0.45 2.57 9.79) = 100.000% kept HD2 HIS 122 - QD1 ILE 89 14.14 +/- 0.57 0.003% * 1.6569% (0.99 0.02 0.02) = 0.000% HE22 GLN 116 - QD1 ILE 89 19.00 +/- 0.94 0.001% * 1.6386% (0.98 0.02 0.02) = 0.000% HE22 GLN 17 - QD1 ILE 89 19.24 +/- 1.25 0.001% * 0.5702% (0.34 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2988 (7.69, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.911, support = 2.27, residual support = 16.4: HN TRP 87 - QD1 ILE 89 4.14 +/- 0.19 74.205% * 79.1086% (0.97 2.29 16.36) = 92.115% kept HE3 TRP 87 - QD1 ILE 89 4.95 +/- 0.13 25.769% * 19.4991% (0.28 1.96 16.36) = 7.885% kept HN GLN 17 - QD1 ILE 89 16.85 +/- 0.78 0.017% * 0.7155% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 18.77 +/- 1.22 0.009% * 0.6768% (0.95 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.17 A, kept. Peak 2989 (7.92, 0.09, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.87, residual support = 214.9: HN ILE 89 - QD1 ILE 89 3.47 +/- 0.29 99.827% * 98.8507% (0.76 5.87 214.87) = 99.999% kept HN CYS 21 - QD1 ILE 89 10.69 +/- 0.95 0.136% * 0.3954% (0.90 0.02 0.02) = 0.001% HN ILE 119 - QD1 ILE 89 14.99 +/- 0.35 0.017% * 0.4171% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 18.07 +/- 0.57 0.005% * 0.2496% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 15.41 +/- 0.68 0.014% * 0.0873% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 6.03, residual support = 95.3: HN GLN 90 - QG GLN 90 2.35 +/- 0.25 99.980% * 99.2724% (0.69 6.03 95.34) = 100.000% kept HN GLY 109 - QG GLN 90 10.32 +/- 0.78 0.019% * 0.3295% (0.69 0.02 0.02) = 0.000% HN ILE 103 - QG GLN 90 17.34 +/- 0.50 0.001% * 0.3980% (0.83 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2991 (8.62, 1.87, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.59, residual support = 95.3: O HN GLN 90 - HB3 GLN 90 3.71 +/- 0.33 99.717% * 99.4175% (0.83 5.59 95.34) = 100.000% kept HN SER 82 - HB3 GLN 90 11.40 +/- 0.71 0.143% * 0.1609% (0.37 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLN 90 11.38 +/- 0.42 0.137% * 0.0998% (0.23 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 21.14 +/- 0.68 0.003% * 0.3219% (0.75 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.25 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 3.89, residual support = 54.0: O HN GLU- 79 - HB3 GLU- 79 2.85 +/- 0.44 99.357% * 91.9551% (0.16 3.89 54.04) = 99.989% kept HN SER 85 - HB2 GLN 90 7.52 +/- 0.52 0.439% * 1.7944% (0.61 0.02 0.02) = 0.009% HN SER 85 - HB3 GLU- 79 10.38 +/- 0.51 0.066% * 1.2986% (0.44 0.02 0.02) = 0.001% HN THR 94 - HB2 GLN 90 11.07 +/- 0.47 0.043% * 1.6129% (0.55 0.02 0.02) = 0.001% HN GLU- 79 - HB2 GLN 90 9.85 +/- 0.60 0.078% * 0.6528% (0.22 0.02 0.02) = 0.001% HN THR 94 - HB3 GLU- 79 13.30 +/- 0.86 0.012% * 1.1672% (0.40 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.63 +/- 1.03 0.004% * 0.6377% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 23.41 +/- 0.63 0.000% * 0.8812% (0.30 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.568, support = 4.26, residual support = 54.0: O T HA GLU- 79 - HB3 GLU- 79 2.80 +/- 0.21 93.931% * 97.1719% (0.57 10.00 4.26 54.04) = 99.992% kept HB THR 77 - HB2 GLN 90 4.87 +/- 0.64 5.247% * 0.1097% (0.64 1.00 0.02 0.02) = 0.006% HA SER 85 - HB2 GLN 90 6.85 +/- 0.54 0.564% * 0.1097% (0.64 1.00 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 11.13 +/- 0.83 0.027% * 1.3427% (0.78 10.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 79 8.18 +/- 0.45 0.185% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.65 +/- 0.96 0.016% * 0.0720% (0.42 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.84 +/- 0.48 0.012% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.91 +/- 0.43 0.007% * 0.0995% (0.58 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 15.10 +/- 0.97 0.004% * 0.1188% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.61 +/- 0.89 0.003% * 0.0561% (0.33 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 18.20 +/- 1.47 0.002% * 0.0860% (0.50 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 18.62 +/- 0.54 0.001% * 0.0776% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 20.85 +/- 0.45 0.001% * 0.1229% (0.72 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 22.02 +/- 1.16 0.000% * 0.0889% (0.52 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.29 +/- 0.99 0.000% * 0.0938% (0.55 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 26.55 +/- 3.88 0.000% * 0.0681% (0.40 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 28.66 +/- 0.55 0.000% * 0.1296% (0.76 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 36.70 +/- 3.68 0.000% * 0.0941% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.623, support = 0.525, residual support = 0.506: QB ALA 88 - QG GLN 90 4.00 +/- 0.44 64.705% * 90.5020% (0.62 0.54 0.52) = 97.200% kept QG2 THR 77 - QG GLN 90 4.65 +/- 0.79 35.246% * 4.7842% (0.88 0.02 0.02) = 2.799% kept QG2 THR 23 - QG GLN 90 13.35 +/- 1.30 0.046% * 1.8318% (0.34 0.02 0.02) = 0.001% HG2 LYS+ 99 - QG GLN 90 23.06 +/- 0.53 0.001% * 1.2171% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG GLN 90 26.47 +/- 0.94 0.001% * 1.6649% (0.31 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.24 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.333, support = 0.0197, residual support = 0.0197: QG LYS+ 81 - QG GLN 90 7.37 +/- 1.15 90.322% * 3.4351% (0.18 0.02 0.02) = 73.846% kept HD3 LYS+ 74 - QG GLN 90 13.28 +/- 1.16 3.439% * 17.3194% (0.89 0.02 0.02) = 14.177% kept HB3 LYS+ 111 - QG GLN 90 15.56 +/- 0.91 1.624% * 17.3580% (0.90 0.02 0.02) = 6.711% kept HG2 LYS+ 106 - QG GLN 90 13.50 +/- 0.82 3.506% * 2.6782% (0.14 0.02 0.02) = 2.235% kept HG LEU 104 - QG GLN 90 19.74 +/- 0.60 0.340% * 17.0143% (0.88 0.02 0.02) = 1.377% kept HB3 LYS+ 121 - QG GLN 90 21.70 +/- 1.01 0.209% * 17.0143% (0.88 0.02 0.02) = 0.847% QD LYS+ 66 - QG GLN 90 23.39 +/- 1.00 0.123% * 9.8273% (0.51 0.02 0.02) = 0.289% HG2 LYS+ 33 - QG GLN 90 22.77 +/- 1.02 0.126% * 8.4490% (0.44 0.02 0.02) = 0.254% HD2 LYS+ 121 - QG GLN 90 21.61 +/- 0.77 0.206% * 3.8645% (0.20 0.02 0.02) = 0.190% HG2 LYS+ 65 - QG GLN 90 23.93 +/- 1.19 0.104% * 3.0399% (0.16 0.02 0.02) = 0.075% Distance limit 3.61 A violated in 20 structures by 3.63 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 2.95, residual support = 63.8: O HG3 MET 92 - HB2 MET 92 2.64 +/- 0.28 98.509% * 80.3653% (0.73 1.00 2.96 63.85) = 99.889% kept T QG GLN 90 - HB2 MET 92 8.04 +/- 2.28 1.458% * 5.9937% (0.80 10.00 0.02 0.02) = 0.110% T HB2 ASP- 105 - HB2 MET 92 15.15 +/- 0.64 0.003% * 2.5533% (0.34 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 MET 92 11.57 +/- 0.60 0.017% * 0.4540% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 16.21 +/- 1.43 0.002% * 0.7469% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 12.95 +/- 0.71 0.009% * 0.1311% (0.18 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 22.97 +/- 1.25 0.000% * 3.6435% (0.49 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 24.47 +/- 1.82 0.000% * 4.8422% (0.65 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 17.52 +/- 1.09 0.001% * 0.5435% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 24.75 +/- 1.28 0.000% * 0.6252% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 26.63 +/- 1.17 0.000% * 0.1013% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.94, residual support = 63.8: O HN MET 92 - HB2 MET 92 2.99 +/- 0.39 99.708% * 98.6296% (0.92 3.94 63.85) = 99.999% kept HN THR 46 - HB2 MET 92 8.80 +/- 0.67 0.209% * 0.5415% (1.00 0.02 0.02) = 0.001% HN LYS+ 112 - HB2 MET 92 11.20 +/- 1.89 0.076% * 0.1509% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 MET 92 15.74 +/- 0.45 0.006% * 0.4346% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 35.55 +/- 3.50 0.000% * 0.2433% (0.45 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 63.9: O T HA MET 92 - HB2 MET 92 2.82 +/- 0.30 99.998% * 99.8006% (0.61 10.00 3.87 63.85) = 100.000% kept HA HIS 122 - HB2 MET 92 21.33 +/- 0.82 0.001% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB2 MET 92 19.74 +/- 0.72 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2999 (2.26, 1.69, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 3.26, residual support = 63.8: O HG3 MET 92 - HB3 MET 92 2.64 +/- 0.26 99.586% * 95.3716% (0.73 3.26 63.85) = 99.997% kept QG GLN 90 - HB3 MET 92 8.52 +/- 1.71 0.378% * 0.6444% (0.80 0.02 0.02) = 0.003% HB2 ASP- 44 - HB3 MET 92 11.39 +/- 0.61 0.019% * 0.4881% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 15.63 +/- 1.05 0.003% * 0.8029% (1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 14.79 +/- 0.79 0.004% * 0.2745% (0.34 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 13.18 +/- 0.36 0.007% * 0.1409% (0.18 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 17.31 +/- 1.10 0.002% * 0.5843% (0.73 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 22.84 +/- 1.24 0.000% * 0.3917% (0.49 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 24.93 +/- 0.97 0.000% * 0.6721% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 24.41 +/- 1.98 0.000% * 0.5206% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 26.55 +/- 0.86 0.000% * 0.1089% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3000 (4.89, 1.69, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.19, residual support = 63.9: O T HA MET 92 - HB3 MET 92 2.70 +/- 0.27 99.999% * 99.8006% (0.61 10.00 4.19 63.85) = 100.000% kept HA HIS 122 - HB3 MET 92 20.92 +/- 0.91 0.001% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB3 MET 92 19.66 +/- 0.59 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3001 (4.89, 2.31, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 63.9: O T HA MET 92 - HG2 MET 92 2.86 +/- 0.23 99.999% * 99.8006% (0.61 10.00 2.49 63.85) = 100.000% kept HA HIS 122 - HG2 MET 92 23.03 +/- 1.28 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HG2 MET 92 21.34 +/- 0.83 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.309, support = 0.0199, residual support = 3.41: HB2 SER 37 - QG2 THR 39 3.91 +/- 0.35 97.184% * 10.7941% (0.30 0.02 3.60) = 94.652% kept HA1 GLY 16 - QG2 THR 39 8.13 +/- 1.46 2.480% * 21.7367% (0.60 0.02 0.02) = 4.863% kept HA LYS+ 66 - QG2 THR 39 10.44 +/- 0.58 0.308% * 16.6488% (0.46 0.02 0.02) = 0.462% HA1 GLY 16 - QG2 THR 23 18.55 +/- 0.28 0.010% * 12.1974% (0.33 0.02 0.02) = 0.011% HB2 SER 37 - QG2 THR 23 19.05 +/- 0.57 0.009% * 6.0571% (0.17 0.02 0.02) = 0.005% HA1 GLY 16 - QB ALA 91 22.10 +/- 0.72 0.003% * 10.2645% (0.28 0.02 0.02) = 0.003% HA LYS+ 66 - QG2 THR 23 22.90 +/- 0.49 0.003% * 9.3424% (0.26 0.02 0.02) = 0.002% HA LYS+ 66 - QB ALA 91 22.38 +/- 0.81 0.003% * 7.8619% (0.22 0.02 0.02) = 0.002% HB2 SER 37 - QB ALA 91 25.10 +/- 0.92 0.001% * 5.0972% (0.14 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 8 structures by 0.58 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.27, residual support = 63.8: O HN MET 92 - HB3 MET 92 3.41 +/- 0.36 99.548% * 99.3169% (0.92 4.27 63.85) = 99.998% kept HN THR 46 - HB3 MET 92 8.90 +/- 0.33 0.396% * 0.3854% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HB3 MET 92 12.41 +/- 1.23 0.045% * 0.1257% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 15.72 +/- 0.49 0.012% * 0.1720% (0.34 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.751, support = 0.0198, residual support = 0.0198: HA THR 46 - HB3 MET 92 6.81 +/- 0.50 75.729% * 16.4223% (0.80 0.02 0.02) = 91.985% kept HA GLN 90 - HB3 MET 92 8.77 +/- 0.51 19.105% * 3.5917% (0.18 0.02 0.02) = 5.076% kept HA PHE 55 - HB3 MET 92 11.73 +/- 1.53 3.761% * 6.3300% (0.31 0.02 0.02) = 1.761% kept HA VAL 42 - HB3 MET 92 15.61 +/- 0.59 0.556% * 18.3930% (0.90 0.02 0.02) = 0.757% HA PRO 58 - HB3 MET 92 15.40 +/- 1.20 0.617% * 5.1139% (0.25 0.02 0.02) = 0.233% HA GLN 17 - HB3 MET 92 20.56 +/- 1.03 0.106% * 17.7900% (0.87 0.02 0.02) = 0.139% HA LEU 40 - HB3 MET 92 22.16 +/- 0.65 0.067% * 3.1644% (0.15 0.02 0.02) = 0.016% HA GLU- 15 - HB3 MET 92 24.54 +/- 0.72 0.035% * 5.7022% (0.28 0.02 0.02) = 0.015% HA SER 37 - HB3 MET 92 30.38 +/- 0.59 0.010% * 17.7900% (0.87 0.02 0.02) = 0.013% HA SER 13 - HB3 MET 92 29.56 +/- 2.03 0.013% * 5.7022% (0.28 0.02 0.02) = 0.005% Distance limit 4.07 A violated in 20 structures by 2.42 A, eliminated. Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 63.9: O T HA MET 92 - HG3 MET 92 3.26 +/- 0.67 99.975% * 99.9198% (0.99 10.00 3.97 63.85) = 100.000% kept HA LYS+ 74 - HG3 MET 92 14.55 +/- 1.03 0.023% * 0.0491% (0.49 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 22.68 +/- 1.09 0.001% * 0.0311% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3006 (8.45, 2.24, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.04, residual support = 63.8: HN MET 92 - HG3 MET 92 3.47 +/- 0.73 99.580% * 99.2793% (0.92 4.04 63.85) = 99.998% kept HN THR 46 - HG3 MET 92 10.25 +/- 0.78 0.352% * 0.4066% (0.76 0.02 0.02) = 0.001% HN ASP- 113 - HG3 MET 92 13.02 +/- 1.46 0.055% * 0.1327% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 17.40 +/- 1.01 0.013% * 0.1815% (0.34 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.02 A, kept. Peak 3007 (6.88, 2.06, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.409, support = 0.0199, residual support = 0.0199: QD PHE 45 - HB2 PRO 93 6.72 +/- 0.60 96.287% * 67.4545% (0.41 0.02 0.02) = 99.457% kept HN LYS+ 65 - HB2 PRO 93 14.89 +/- 0.54 0.893% * 25.3164% (0.15 0.02 0.02) = 0.346% QD PHE 45 - HG3 GLN 30 12.92 +/- 0.47 2.220% * 5.2564% (0.03 0.02 0.02) = 0.179% HN LYS+ 65 - HG3 GLN 30 16.02 +/- 0.75 0.600% * 1.9728% (0.01 0.02 0.02) = 0.018% Distance limit 4.17 A violated in 20 structures by 2.56 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.36, residual support = 15.6: O HN THR 94 - HB2 PRO 93 4.04 +/- 0.04 99.730% * 99.4544% (1.00 4.36 15.61) = 99.999% kept HN GLU- 79 - HB2 PRO 93 11.70 +/- 0.56 0.174% * 0.3321% (0.73 0.02 0.02) = 0.001% HN SER 85 - HB2 PRO 93 14.95 +/- 0.47 0.039% * 0.1411% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 15.76 +/- 0.68 0.029% * 0.0259% (0.06 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 17.60 +/- 0.62 0.015% * 0.0356% (0.08 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 18.25 +/- 0.76 0.012% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.18 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 8.52 +/- 0.50 97.504% * 72.7108% (0.41 0.02 0.02) = 99.048% kept HN LYS+ 65 - HG2 PRO 93 15.87 +/- 0.97 2.496% * 27.2892% (0.15 0.02 0.02) = 0.952% Distance limit 4.02 A violated in 20 structures by 4.51 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 = 129.2: O HB2 PRO 93 - HG3 PRO 93 2.31 +/- 0.00 99.873% * 95.2291% (0.84 1.00 5.30 129.17) = 99.999% kept HB2 ARG+ 54 - HG3 PRO 93 7.73 +/- 0.95 0.107% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 9.99 +/- 0.88 0.018% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 20.98 +/- 0.98 0.000% * 2.6085% (0.61 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 15.67 +/- 0.69 0.001% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 19.89 +/- 0.82 0.000% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.61 +/- 0.30 0.000% * 0.3592% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 22.76 +/- 0.77 0.000% * 0.1072% (0.25 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 30.72 +/- 3.90 0.000% * 0.0664% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 129.2: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 98.678% * 96.9677% (0.99 10.00 3.97 129.17) = 99.999% kept HB3 PRO 52 - HG3 PRO 93 4.87 +/- 1.73 1.322% * 0.0367% (0.38 1.00 0.02 0.21) = 0.001% T QB LYS+ 65 - HG3 PRO 93 15.70 +/- 0.77 0.000% * 0.7477% (0.76 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 18.99 +/- 0.41 0.000% * 0.7834% (0.80 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.51 +/- 0.57 0.000% * 0.8486% (0.87 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 20.42 +/- 0.70 0.000% * 0.3672% (0.38 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 16.61 +/- 0.55 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 19.07 +/- 0.72 0.000% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 18.74 +/- 0.49 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 18.36 +/- 1.36 0.000% * 0.0218% (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 3012 (1.69, 1.81, 24.81 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.97, residual support = 129.2: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.509% * 97.0769% (0.95 10.00 3.97 129.17) = 99.999% kept HB3 MET 92 - HG2 PRO 93 4.45 +/- 0.58 0.485% * 0.0947% (0.92 1.00 0.02 1.47) = 0.000% T HD2 LYS+ 111 - HG2 PRO 93 10.02 +/- 0.84 0.004% * 1.0059% (0.98 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 12.54 +/- 0.47 0.001% * 0.0622% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 16.69 +/- 1.56 0.000% * 0.2285% (0.22 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 21.42 +/- 1.24 0.000% * 0.8217% (0.80 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 14.86 +/- 0.79 0.000% * 0.0822% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 15.67 +/- 0.76 0.000% * 0.0285% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 20.49 +/- 0.70 0.000% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 16.06 +/- 0.53 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 26.73 +/- 0.46 0.000% * 0.4219% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 20.57 +/- 0.57 0.000% * 0.0581% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 0.956, support = 3.73, residual support = 120.6: O HD3 PRO 93 - HG3 PRO 93 2.33 +/- 0.12 56.487% * 89.9397% (0.97 3.97 129.17) = 93.372% kept HB3 CYS 53 - HG3 PRO 93 2.72 +/- 0.88 43.231% * 8.3387% (0.84 0.43 0.10) = 6.625% kept QB PHE 55 - HG3 PRO 93 6.26 +/- 0.67 0.234% * 0.4687% (1.00 0.02 0.02) = 0.002% HD2 ARG+ 54 - HG3 PRO 93 9.11 +/- 1.07 0.029% * 0.3590% (0.76 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 93 8.93 +/- 0.65 0.018% * 0.4336% (0.92 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 21.36 +/- 1.34 0.000% * 0.4604% (0.98 0.02 0.02) = 0.000% Distance limit 3.45 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 = 129.2: O HD2 PRO 93 - HG3 PRO 93 2.84 +/- 0.12 99.964% * 97.2575% (0.25 3.97 129.17) = 99.999% kept HA THR 77 - HG3 PRO 93 10.92 +/- 0.51 0.033% * 1.8147% (0.92 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 PRO 93 18.31 +/- 0.61 0.001% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 20.99 +/- 0.74 0.001% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 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 16.14 +/- 0.86 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.05 A violated in 20 structures by 12.08 A, eliminated. Peak unassigned. Peak 3018 (8.75, 3.58, 50.24 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 2.0, residual support = 5.39: HN ALA 110 - HD2 PRO 93 3.75 +/- 0.43 98.366% * 98.8257% (0.71 2.00 5.39) = 99.987% kept HN PHE 45 - HD2 PRO 93 7.72 +/- 0.27 1.522% * 0.8421% (0.61 0.02 0.02) = 0.013% HN ASP- 44 - HD2 PRO 93 11.94 +/- 0.27 0.109% * 0.1556% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 22.34 +/- 0.46 0.003% * 0.1766% (0.13 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.04 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.369, support = 0.02, residual support = 0.02: HA CYS 50 - HD2 PRO 93 5.61 +/- 0.78 57.541% * 13.0143% (0.35 0.02 0.02) = 55.312% kept HA1 GLY 109 - HD2 PRO 93 6.07 +/- 0.66 40.369% * 14.0670% (0.38 0.02 0.02) = 41.944% kept HA TRP 49 - HD2 PRO 93 9.84 +/- 0.92 1.910% * 18.3659% (0.50 0.02 0.02) = 2.591% kept HA CYS 21 - HD2 PRO 93 18.38 +/- 0.58 0.048% * 23.1925% (0.63 0.02 0.02) = 0.082% HA ALA 20 - HD2 PRO 93 15.89 +/- 0.81 0.116% * 4.6825% (0.13 0.02 0.02) = 0.040% HA LYS+ 102 - HD2 PRO 93 22.18 +/- 0.40 0.016% * 26.6778% (0.72 0.02 0.02) = 0.031% Distance limit 4.07 A violated in 17 structures by 0.98 A, eliminated. Peak unassigned. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.0, residual support = 5.39: QB ALA 110 - HD2 PRO 93 2.80 +/- 0.63 99.882% * 92.9394% (0.69 2.00 5.39) = 99.999% kept QB ALA 61 - HD2 PRO 93 12.27 +/- 0.79 0.021% * 0.9803% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 10.22 +/- 0.88 0.057% * 0.1721% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 16.01 +/- 1.26 0.006% * 0.9482% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 13.48 +/- 0.78 0.014% * 0.3032% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 15.42 +/- 1.18 0.008% * 0.4782% (0.35 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 17.31 +/- 0.63 0.003% * 0.5959% (0.44 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 17.86 +/- 1.01 0.002% * 0.7867% (0.58 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 20.71 +/- 1.29 0.001% * 0.9294% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 20.59 +/- 0.88 0.001% * 0.8811% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 18.20 +/- 1.04 0.002% * 0.3351% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 19.77 +/- 0.84 0.001% * 0.1721% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.26 +/- 1.33 0.000% * 0.4782% (0.35 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.02 A, kept. Peak 3021 (1.42, 3.34, 50.24 ppm): 24 chemical-shift based assignments, quality = 0.689, support = 1.05, residual support = 6.67: QB ALA 110 - HD3 PRO 93 3.74 +/- 0.48 63.925% * 56.6008% (0.78 0.75 5.39) = 87.338% kept HB3 LEU 67 - HD3 PRO 68 4.69 +/- 0.14 17.758% * 25.8043% (0.08 3.42 17.74) = 11.061% kept QG LYS+ 66 - HD3 PRO 68 5.07 +/- 1.02 17.789% * 3.7125% (0.05 0.78 0.02) = 1.594% kept HB3 LYS+ 74 - HD3 PRO 93 12.74 +/- 0.75 0.047% * 1.3933% (0.72 0.02 0.02) = 0.002% QB ALA 61 - HD3 PRO 93 12.20 +/- 0.68 0.055% * 1.1256% (0.58 0.02 0.02) = 0.002% QB ALA 61 - HD3 PRO 68 9.76 +/- 0.46 0.220% * 0.2003% (0.10 0.02 0.02) = 0.001% HB2 LEU 80 - HD3 PRO 93 14.66 +/- 1.21 0.022% * 1.6460% (0.85 0.02 0.02) = 0.001% HG LEU 80 - HD3 PRO 93 15.26 +/- 1.32 0.018% * 1.4534% (0.75 0.02 0.02) = 0.001% HD3 LYS+ 121 - HD3 PRO 68 14.94 +/- 2.38 0.032% * 0.2587% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 68 13.70 +/- 0.72 0.029% * 0.2859% (0.15 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 17.89 +/- 0.14 0.006% * 0.9155% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 19.46 +/- 1.05 0.003% * 1.4534% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 20.11 +/- 0.87 0.003% * 1.6063% (0.83 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 14.93 +/- 0.67 0.017% * 0.1629% (0.08 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 18.35 +/- 0.97 0.005% * 0.5371% (0.28 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 17.16 +/- 0.61 0.007% * 0.3047% (0.16 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 21.09 +/- 1.13 0.002% * 0.8470% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 16.97 +/- 0.79 0.008% * 0.2480% (0.13 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 17.89 +/- 0.99 0.006% * 0.2686% (0.14 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 13.63 +/- 0.69 0.029% * 0.0542% (0.03 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 15.31 +/- 1.66 0.017% * 0.0861% (0.04 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 25.98 +/- 1.85 0.001% * 0.4838% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 23.53 +/- 1.25 0.001% * 0.2587% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 24.57 +/- 1.22 0.001% * 0.2929% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.05 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 2.0, residual support = 5.5: QG2 ILE 89 - HB THR 94 3.58 +/- 0.19 100.000% *100.0000% (0.28 2.00 5.50) = 100.000% kept Distance limit 3.22 A violated in 1 structures by 0.37 A, kept. Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.771, support = 2.0, residual support = 5.5: QD1 ILE 89 - HB THR 94 3.35 +/- 0.28 99.103% * 98.9959% (0.77 2.00 5.50) = 99.994% kept QG2 VAL 83 - HB THR 94 7.60 +/- 0.39 0.834% * 0.7366% (0.57 0.02 0.02) = 0.006% QD2 LEU 31 - HB THR 94 11.61 +/- 0.35 0.063% * 0.2674% (0.21 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.02 A, kept. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 2.96, residual support = 27.0: T HB2 PHE 45 - HB THR 94 3.46 +/- 0.27 99.887% * 99.8423% (0.81 10.00 2.96 27.01) = 100.000% kept QE LYS+ 111 - HB THR 94 11.67 +/- 0.55 0.078% * 0.1032% (0.83 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 13.31 +/- 0.69 0.035% * 0.0544% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.16 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 13.04 +/- 0.47 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.88 A violated in 20 structures by 10.16 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 2.54 +/- 0.13 99.981% * 99.3309% (0.83 3.08 25.30) = 100.000% kept HN GLU- 79 - HB THR 94 12.80 +/- 0.47 0.007% * 0.4695% (0.61 0.02 0.02) = 0.000% HN SER 85 - HB THR 94 11.53 +/- 0.38 0.013% * 0.1996% (0.26 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3027 (8.74, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.805, support = 3.27, residual support = 26.7: HN PHE 45 - HB THR 94 4.30 +/- 0.28 91.061% * 89.3856% (0.81 3.30 27.01) = 98.848% kept HN ALA 110 - HB THR 94 6.45 +/- 0.34 8.939% * 10.6144% (0.67 0.47 0.02) = 1.152% kept Distance limit 4.08 A violated in 0 structures by 0.20 A, kept. Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 THR 94 4.03 +/- 0.14 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.37 A violated in 11 structures by 0.66 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.16, residual support = 14.6: HN PHE 95 - QG2 THR 94 1.98 +/- 0.17 100.000% *100.0000% (0.97 4.16 14.61) = 100.000% kept Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3031 (4.33, 5.96, 55.53 ppm): 6 chemical-shift based assignments, quality = 0.61, support = 0.0198, residual support = 0.0198: HA LEU 104 - HA PHE 95 12.05 +/- 0.13 18.148% * 27.7167% (0.84 0.02 0.02) = 32.575% kept HA TRP 87 - HA PHE 95 11.90 +/- 0.34 19.771% * 25.3593% (0.76 0.02 0.02) = 32.470% kept HA PHE 59 - HA PHE 95 9.98 +/- 0.31 56.261% * 8.2742% (0.25 0.02 0.02) = 30.147% kept HA ASP- 86 - HA PHE 95 15.05 +/- 0.27 4.796% * 12.4539% (0.38 0.02 0.02) = 3.868% kept HA GLU- 14 - HA PHE 95 20.56 +/- 1.33 0.822% * 14.8769% (0.45 0.02 0.02) = 0.792% HA ALA 12 - HA PHE 95 25.92 +/- 1.63 0.202% * 11.3190% (0.34 0.02 0.02) = 0.148% Distance limit 3.41 A violated in 20 structures by 5.66 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 = 73.6: QD PHE 95 - HA PHE 95 2.97 +/- 0.35 99.959% * 99.8140% (0.87 3.44 73.55) = 100.000% kept HN ALA 47 - HA PHE 95 11.11 +/- 0.36 0.041% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.55 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 99.993% * 99.8765% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 10.81 +/- 0.40 0.007% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3034 (9.89, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.34, residual support = 73.6: O HN PHE 95 - HA PHE 95 2.93 +/- 0.00 100.000% *100.0000% (0.53 4.34 73.55) = 100.000% kept Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3035 (7.03, 3.20, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 73.6: O QD PHE 95 - HB2 PHE 95 2.56 +/- 0.13 99.994% * 99.7868% (0.87 3.00 73.55) = 100.000% kept HN ALA 47 - HB2 PHE 95 12.89 +/- 0.45 0.006% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3036 (7.03, 2.54, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.31, residual support = 73.6: O QD PHE 95 - HB3 PHE 95 2.36 +/- 0.15 99.996% * 99.8068% (0.87 3.31 73.55) = 100.000% kept HN ALA 47 - HB3 PHE 95 13.18 +/- 0.44 0.004% * 0.1932% (0.28 0.02 0.02) = 0.000% Distance limit 3.16 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 = 73.6: O HN PHE 95 - HB3 PHE 95 3.58 +/- 0.03 100.000% *100.0000% (0.53 4.20 73.55) = 100.000% kept Distance limit 3.69 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 = 73.6: O HN PHE 95 - HB2 PHE 95 2.36 +/- 0.05 100.000% *100.0000% (0.53 3.87 73.55) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3039 (1.14, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 0.0196, residual support = 39.5: QG2 VAL 107 - HB3 PHE 95 4.52 +/- 0.15 94.349% * 21.5607% (0.84 0.02 40.79) = 96.821% kept HG13 ILE 119 - HB3 PHE 95 8.34 +/- 0.80 2.829% * 10.6120% (0.41 0.02 0.02) = 1.429% kept HG13 ILE 103 - HB3 PHE 95 8.63 +/- 0.44 2.109% * 9.6879% (0.38 0.02 0.02) = 0.972% HG2 LYS+ 121 - HB3 PHE 95 11.13 +/- 0.75 0.484% * 25.3018% (0.98 0.02 0.02) = 0.583% QB ALA 20 - HB3 PHE 95 13.48 +/- 0.63 0.139% * 23.1498% (0.90 0.02 0.02) = 0.153% HB3 LEU 31 - HB3 PHE 95 14.64 +/- 0.84 0.089% * 9.6879% (0.38 0.02 0.02) = 0.041% Distance limit 3.81 A violated in 16 structures by 0.68 A, eliminated. Peak unassigned. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 0.98, residual support = 5.79: QD1 LEU 63 - HB3 PHE 95 3.59 +/- 0.25 97.588% * 86.6736% (0.57 0.98 5.80) = 99.931% kept QD2 LEU 115 - HB3 PHE 95 7.80 +/- 0.55 1.296% * 2.8012% (0.90 0.02 0.02) = 0.043% QD1 LEU 104 - HB3 PHE 95 9.09 +/- 0.38 0.426% * 3.1235% (1.00 0.02 0.02) = 0.016% QD1 LEU 73 - HB3 PHE 95 10.18 +/- 0.53 0.238% * 1.7684% (0.57 0.02 0.02) = 0.005% QG2 ILE 89 - HB3 PHE 95 9.25 +/- 0.16 0.350% * 0.4819% (0.15 0.02 0.02) = 0.002% QG1 VAL 83 - HB3 PHE 95 12.48 +/- 0.56 0.062% * 2.2681% (0.73 0.02 0.02) = 0.002% QD2 LEU 80 - HB3 PHE 95 13.72 +/- 0.79 0.038% * 2.8833% (0.92 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 0 structures by 0.11 A, kept. Peak 3041 (0.38, 2.54, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.47: QG1 VAL 42 - HB3 PHE 95 3.95 +/- 0.12 98.640% * 93.8162% (0.65 0.75 1.47) = 99.970% kept QB ALA 64 - HB3 PHE 95 8.43 +/- 0.48 1.147% * 2.0347% (0.53 0.02 0.15) = 0.025% QB ALA 47 - HB3 PHE 95 12.37 +/- 0.36 0.106% * 2.9555% (0.76 0.02 0.02) = 0.003% HG2 LYS+ 112 - HB3 PHE 95 12.74 +/- 1.27 0.107% * 1.1936% (0.31 0.02 0.02) = 0.001% Distance limit 3.59 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 = 2.63, residual support = 40.8: QG2 VAL 107 - HB2 PHE 95 3.38 +/- 0.17 99.351% * 92.3277% (0.34 2.63 40.79) = 99.988% kept HG13 ILE 119 - HB2 PHE 95 8.52 +/- 0.91 0.489% * 1.8450% (0.90 0.02 0.02) = 0.010% HG2 LYS+ 121 - HB2 PHE 95 11.14 +/- 0.60 0.086% * 1.1647% (0.57 0.02 0.02) = 0.001% QB ALA 20 - HB2 PHE 95 14.41 +/- 0.62 0.017% * 1.8991% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PHE 95 12.94 +/- 0.89 0.035% * 0.5720% (0.28 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 15.90 +/- 0.81 0.010% * 1.7845% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 16.09 +/- 1.53 0.011% * 0.4071% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3043 (2.40, 3.20, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 40.8: T HB VAL 107 - HB2 PHE 95 1.79 +/- 0.07 99.993% * 99.6841% (0.80 10.00 4.31 40.79) = 100.000% kept HB3 PHE 45 - HB2 PHE 95 10.06 +/- 0.29 0.003% * 0.0467% (0.38 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - HB2 PHE 95 10.28 +/- 0.43 0.003% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 95 17.67 +/- 0.79 0.000% * 0.0855% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 19.40 +/- 0.69 0.000% * 0.1178% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 18.12 +/- 0.48 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 3.50 +/- 0.33 98.020% * 97.3666% (0.92 0.75 5.50) = 99.963% kept QG2 VAL 83 - QG2 THR 94 7.02 +/- 0.38 1.705% * 1.9321% (0.69 0.02 0.02) = 0.035% QD2 LEU 31 - QG2 THR 94 9.52 +/- 0.34 0.275% * 0.7014% (0.25 0.02 0.02) = 0.002% Distance limit 3.01 A violated in 7 structures by 0.51 A, kept. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 0.987, residual support = 1.97: T HA LYS+ 106 - HA MET 96 3.35 +/- 0.14 100.000% *100.0000% (0.97 10.00 0.99 1.97) = 100.000% kept Distance limit 3.23 A violated in 0 structures by 0.14 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 2.21 +/- 0.01 99.996% * 99.5705% (0.88 6.07 46.12) = 100.000% kept HN LEU 115 - HA MET 96 12.42 +/- 0.39 0.003% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 15.88 +/- 0.24 0.001% * 0.1016% (0.27 0.02 0.02) = 0.000% Distance limit 2.73 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 2.91 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.56) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3048 (6.70, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 4.23: T QE PHE 45 - HB2 MET 96 3.75 +/- 0.22 98.837% * 95.6360% (0.49 10.00 0.75 4.24) = 99.987% kept T HZ PHE 72 - HB2 MET 96 10.64 +/- 1.05 0.227% * 4.0041% (0.76 10.00 0.02 0.02) = 0.010% QD PHE 72 - HB2 MET 96 8.29 +/- 0.61 0.936% * 0.3599% (0.69 1.00 0.02 0.02) = 0.004% Distance limit 3.68 A violated in 1 structures by 0.12 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 4.17 +/- 0.15 99.841% * 99.4519% (0.92 6.07 46.12) = 100.000% kept HN LEU 115 - HB2 MET 96 14.59 +/- 0.37 0.056% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 13.23 +/- 0.56 0.101% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 26.03 +/- 2.10 0.002% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 1 structures by 0.34 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 2.74 +/- 0.18 100.000% *100.0000% (0.65 4.07 115.56) = 100.000% kept Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3051 (6.72, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.627, support = 0.02, residual support = 0.02: HZ PHE 72 - HB3 MET 96 11.49 +/- 1.19 19.950% * 81.6578% (0.99 0.02 0.02) = 52.595% kept QD PHE 72 - HB3 MET 96 9.00 +/- 0.47 80.050% * 18.3422% (0.22 0.02 0.02) = 47.405% kept Distance limit 3.54 A violated in 20 structures by 5.13 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 2.59 +/- 0.16 100.000% *100.0000% (0.65 3.97 115.56) = 100.000% kept Distance limit 3.53 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 2.09 +/- 0.46 99.784% * 94.5898% (0.73 2.00 16.41) = 99.998% kept QG1 VAL 41 - HB2 MET 96 7.11 +/- 0.36 0.140% * 0.6853% (0.53 0.02 0.02) = 0.001% QD2 LEU 104 - HB2 MET 96 9.22 +/- 0.35 0.029% * 1.0431% (0.80 0.02 0.02) = 0.000% QG2 VAL 18 - HB2 MET 96 9.66 +/- 0.66 0.024% * 1.2025% (0.92 0.02 0.02) = 0.000% QG2 THR 46 - HB2 MET 96 10.48 +/- 0.46 0.016% * 1.2768% (0.98 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 MET 96 12.30 +/- 0.47 0.006% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.816, support = 0.02, residual support = 0.02: QD1 ILE 89 - HB2 MET 96 5.77 +/- 0.39 52.896% * 27.1168% (0.69 0.02 0.02) = 45.522% kept QD2 LEU 31 - HB2 MET 96 6.59 +/- 0.60 26.522% * 36.4416% (0.92 0.02 0.02) = 30.674% kept QG2 VAL 83 - HB2 MET 96 6.85 +/- 0.59 20.582% * 36.4416% (0.92 0.02 0.02) = 23.804% kept Distance limit 3.78 A violated in 20 structures by 1.36 A, eliminated. Peak unassigned. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.684, support = 0.02, residual support = 0.02: T QD1 ILE 89 - HB3 MET 96 4.76 +/- 0.46 84.880% * 94.3530% (0.69 10.00 0.02 0.02) = 98.945% kept QG2 VAL 83 - HB3 MET 96 6.61 +/- 0.60 15.120% * 5.6470% (0.41 1.00 0.02 0.02) = 1.055% kept Distance limit 3.78 A violated in 16 structures by 0.83 A, eliminated. Peak unassigned. Peak 3056 (8.39, 2.61, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.6, residual support = 46.1: HN PHE 97 - HG2 MET 96 3.45 +/- 0.33 99.817% * 99.1286% (0.92 5.60 46.12) = 100.000% kept HN LEU 115 - HB2 PRO 52 10.86 +/- 0.97 0.131% * 0.1041% (0.27 0.02 0.02) = 0.000% HN LEU 115 - HG2 MET 96 14.70 +/- 0.68 0.019% * 0.3543% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 14.34 +/- 0.98 0.026% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 18.71 +/- 1.81 0.005% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 28.38 +/- 2.37 0.001% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 34.17 +/- 3.12 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 30.12 +/- 1.91 0.000% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.04, residual support = 46.1: HN PHE 97 - HG3 MET 96 3.40 +/- 0.22 99.983% * 99.5677% (0.54 6.04 46.12) = 100.000% kept HN LEU 115 - HG3 MET 96 15.25 +/- 0.64 0.013% * 0.3300% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 18.70 +/- 0.56 0.004% * 0.1023% (0.17 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.433, support = 2.1, residual support = 6.56: HG13 ILE 103 - HG2 MET 96 3.52 +/- 0.42 79.867% * 36.6325% (0.25 2.47 8.08) = 75.234% kept QG2 THR 94 - HG2 MET 96 4.85 +/- 0.58 16.424% * 58.6161% (0.99 0.99 1.96) = 24.755% kept HG3 LYS+ 111 - HB2 PRO 52 7.71 +/- 1.73 3.039% * 0.0540% (0.05 0.02 0.02) = 0.004% HB3 LYS+ 112 - HB2 PRO 52 9.75 +/- 1.27 0.265% * 0.3429% (0.29 0.02 0.02) = 0.002% HB3 LEU 71 - HG2 MET 96 12.26 +/- 0.79 0.058% * 0.9534% (0.80 0.02 0.02) = 0.001% HD2 LYS+ 112 - HB2 PRO 52 10.46 +/- 1.22 0.182% * 0.3034% (0.25 0.02 0.02) = 0.001% QG2 THR 94 - HB2 PRO 52 10.90 +/- 1.64 0.148% * 0.3467% (0.29 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 19.54 +/- 0.64 0.003% * 1.1671% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 20.52 +/- 0.80 0.002% * 1.0329% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 16.08 +/- 1.07 0.010% * 0.1837% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 25.16 +/- 1.91 0.001% * 0.2801% (0.24 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 21.22 +/- 2.04 0.002% * 0.0872% (0.07 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.6, support = 2.2, residual support = 8.08: QD1 ILE 103 - HG2 MET 96 2.94 +/- 0.48 90.850% * 23.7748% (0.49 1.97 8.08) = 77.821% kept QG2 ILE 103 - HG2 MET 96 4.51 +/- 0.41 8.391% * 73.3261% (1.00 2.97 8.08) = 22.168% kept QD2 LEU 40 - HG2 MET 96 7.48 +/- 0.65 0.544% * 0.4680% (0.95 0.02 0.02) = 0.009% QD1 LEU 67 - HG2 MET 96 11.45 +/- 1.36 0.044% * 0.4774% (0.97 0.02 0.02) = 0.001% HB VAL 75 - HG2 MET 96 10.13 +/- 0.88 0.091% * 0.1857% (0.38 0.02 0.02) = 0.001% QD2 LEU 71 - HG2 MET 96 12.12 +/- 0.69 0.027% * 0.3000% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG2 MET 96 14.34 +/- 0.37 0.009% * 0.4903% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 14.78 +/- 1.73 0.011% * 0.1440% (0.29 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 14.42 +/- 0.42 0.009% * 0.1527% (0.31 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 17.56 +/- 1.50 0.003% * 0.1450% (0.29 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 14.69 +/- 0.70 0.008% * 0.0449% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 18.17 +/- 0.81 0.002% * 0.1402% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 16.96 +/- 1.89 0.005% * 0.0545% (0.11 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 17.39 +/- 1.66 0.003% * 0.0707% (0.14 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 20.04 +/- 1.50 0.001% * 0.1375% (0.28 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 21.57 +/- 1.44 0.001% * 0.0881% (0.18 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.237, support = 0.337, residual support = 0.359: HG LEU 98 - HG3 MET 96 3.19 +/- 0.62 84.043% * 20.5718% (0.25 0.24 0.33) = 83.081% kept QB LEU 98 - HG3 MET 96 4.81 +/- 0.55 7.325% * 43.2399% (0.14 0.92 0.33) = 15.220% kept HG3 LYS+ 106 - HG3 MET 96 5.75 +/- 0.97 7.847% * 4.2103% (0.61 0.02 1.97) = 1.588% kept HB VAL 42 - HG3 MET 96 8.05 +/- 0.54 0.356% * 3.7844% (0.54 0.02 0.02) = 0.065% HG3 LYS+ 102 - HG3 MET 96 10.91 +/- 0.71 0.067% * 4.0723% (0.59 0.02 0.02) = 0.013% HB3 LEU 73 - HG3 MET 96 11.36 +/- 0.99 0.050% * 3.9917% (0.57 0.02 0.02) = 0.010% QB ALA 84 - HG3 MET 96 11.13 +/- 0.48 0.079% * 2.2201% (0.32 0.02 0.02) = 0.008% HB3 ASP- 44 - HG3 MET 96 9.65 +/- 0.46 0.166% * 0.8351% (0.12 0.02 0.02) = 0.007% HB3 PRO 93 - HG3 MET 96 12.47 +/- 0.51 0.049% * 2.3890% (0.34 0.02 0.02) = 0.006% HG3 LYS+ 33 - HG3 MET 96 15.68 +/- 0.96 0.007% * 3.5246% (0.51 0.02 0.02) = 0.001% HB2 LYS+ 112 - HG3 MET 96 19.89 +/- 0.51 0.003% * 4.1824% (0.60 0.02 0.02) = 0.001% HG3 LYS+ 65 - HG3 MET 96 19.66 +/- 0.73 0.002% * 3.7844% (0.54 0.02 0.02) = 0.000% QB ALA 124 - HG3 MET 96 17.73 +/- 1.29 0.004% * 1.3024% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HG3 MET 96 22.94 +/- 1.18 0.001% * 1.8918% (0.27 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 1 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 = 0.214, support = 2.19, residual support = 7.22: HG13 ILE 103 - HG3 MET 96 3.39 +/- 0.35 92.055% * 30.5649% (0.15 1.00 2.36 8.08) = 85.988% kept QG2 THR 94 - HG3 MET 96 5.54 +/- 0.54 7.848% * 58.4133% (0.60 1.00 1.13 1.96) = 14.009% kept HB3 LEU 71 - HG3 MET 96 11.32 +/- 0.80 0.087% * 0.8318% (0.49 1.00 0.02 0.02) = 0.002% T HD2 LYS+ 112 - HG3 MET 96 21.00 +/- 0.79 0.002% * 9.0113% (0.53 10.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG3 MET 96 20.10 +/- 0.56 0.002% * 1.0183% (0.59 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 16.89 +/- 0.90 0.007% * 0.1603% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.01 A, kept. Peak 3062 (0.98, 2.47, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.379, support = 2.15, residual support = 8.07: QD1 ILE 103 - HG3 MET 96 3.27 +/- 0.67 86.766% * 24.6490% (0.30 1.92 8.08) = 72.851% kept QG2 ILE 103 - HG3 MET 96 4.74 +/- 0.41 10.883% * 73.1362% (0.61 2.78 8.08) = 27.112% kept QD2 LEU 40 - HG3 MET 96 6.83 +/- 0.46 1.909% * 0.4997% (0.57 0.02 0.02) = 0.032% QD1 LEU 67 - HG3 MET 96 11.04 +/- 1.28 0.120% * 0.5098% (0.59 0.02 0.02) = 0.002% HB VAL 75 - HG3 MET 96 10.03 +/- 0.95 0.202% * 0.1983% (0.23 0.02 0.02) = 0.001% QD2 LEU 71 - HG3 MET 96 11.38 +/- 0.54 0.083% * 0.3204% (0.37 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG3 MET 96 14.24 +/- 0.51 0.021% * 0.5236% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 14.45 +/- 0.46 0.016% * 0.1630% (0.19 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.03 A, kept. Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.49, residual support = 11.1: O HN LEU 98 - HA PHE 97 2.19 +/- 0.00 100.000% *100.0000% (0.80 3.49 11.06) = 100.000% kept Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 3064 (8.40, 5.36, 56.63 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.74, residual support = 62.6: O HN PHE 97 - HA PHE 97 2.94 +/- 0.00 99.990% * 99.4501% (0.90 4.74 62.65) = 100.000% kept HN LEU 115 - HA PHE 97 14.17 +/- 0.44 0.008% * 0.4198% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 17.97 +/- 0.33 0.002% * 0.1301% (0.28 0.02 0.02) = 0.000% Distance limit 3.72 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 2.35 +/- 0.07 99.986% * 99.9164% (0.45 10.00 2.44 62.65) = 100.000% kept HZ3 TRP 87 - HB2 PHE 97 10.43 +/- 0.40 0.014% * 0.0836% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3066 (7.80, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.17, residual support = 55.8: HN ASP- 105 - HB2 PHE 97 1.89 +/- 0.06 100.000% * 99.8894% (0.95 7.17 55.79) = 100.000% kept HN ALA 88 - HB2 PHE 97 16.14 +/- 0.32 0.000% * 0.1106% (0.38 0.02 0.02) = 0.000% Distance limit 3.37 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 2.33 +/- 0.11 99.995% * 99.4623% (0.90 4.85 62.65) = 100.000% kept HN LEU 115 - HB2 PHE 97 12.47 +/- 0.36 0.004% * 0.4105% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 16.16 +/- 0.30 0.001% * 0.1273% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3068 (1.86, 2.99, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 3.65, residual support = 55.8: T HB3 ASP- 105 - HB2 PHE 97 3.18 +/- 0.19 91.834% * 98.4773% (0.99 10.00 3.65 55.79) = 99.952% kept T QB LYS+ 106 - HB2 PHE 97 5.20 +/- 0.33 5.296% * 0.7956% (0.80 10.00 0.02 8.39) = 0.047% HB ILE 103 - HB2 PHE 97 6.63 +/- 0.34 1.199% * 0.0994% (1.00 1.00 0.02 0.76) = 0.001% HG12 ILE 103 - HB2 PHE 97 6.34 +/- 0.40 1.606% * 0.0197% (0.20 1.00 0.02 0.76) = 0.000% HG3 PRO 68 - HB2 PHE 97 15.39 +/- 1.93 0.015% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PHE 97 15.29 +/- 0.39 0.008% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PHE 97 14.03 +/- 0.76 0.015% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 14.58 +/- 0.28 0.010% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.57 +/- 0.27 0.011% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 19.87 +/- 0.49 0.002% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 20.36 +/- 0.49 0.001% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 21.28 +/- 0.84 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 18.55 +/- 1.47 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3069 (1.01, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.306, support = 4.64, residual support = 17.7: T HB2 LEU 104 - HB2 PHE 97 3.12 +/- 0.20 67.714% * 89.3038% (0.31 10.00 4.72 18.40) = 96.295% kept QG2 ILE 103 - HB2 PHE 97 3.82 +/- 0.39 23.327% * 9.9318% (0.25 1.00 2.75 0.76) = 3.689% kept QD2 LEU 40 - HB2 PHE 97 4.51 +/- 0.37 8.184% * 0.1086% (0.38 1.00 0.02 1.45) = 0.014% QD1 LEU 67 - HB2 PHE 97 8.27 +/- 2.36 0.508% * 0.0987% (0.34 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB2 PHE 97 8.15 +/- 0.19 0.214% * 0.0573% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB2 PHE 97 10.84 +/- 0.28 0.038% * 0.1755% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 PHE 97 13.94 +/- 1.01 0.009% * 0.2737% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 15.92 +/- 0.59 0.004% * 0.0507% (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 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.331, support = 1.96, residual support = 7.84: T QD2 LEU 40 - HB3 PHE 97 3.09 +/- 0.38 27.525% * 80.1075% (0.36 10.00 1.15 1.45) = 62.309% kept HB2 LEU 104 - HB3 PHE 97 2.54 +/- 0.29 70.356% * 18.9549% (0.29 1.00 3.30 18.40) = 37.685% kept QG2 ILE 103 - HB3 PHE 97 4.77 +/- 0.39 1.739% * 0.0929% (0.24 1.00 0.02 0.76) = 0.005% QD1 LEU 67 - HB3 PHE 97 7.39 +/- 2.34 0.337% * 0.1271% (0.32 1.00 0.02 0.02) = 0.001% QD1 ILE 119 - HB3 PHE 97 11.02 +/- 0.38 0.012% * 0.2260% (0.57 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 PHE 97 9.55 +/- 0.23 0.027% * 0.0737% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 PHE 97 14.43 +/- 1.02 0.002% * 0.3525% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 16.19 +/- 0.73 0.001% * 0.0653% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 2.50 +/- 0.12 99.986% * 99.8821% (0.87 10.00 2.74 62.65) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 11.08 +/- 0.32 0.014% * 0.0939% (0.82 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 23.90 +/- 1.40 0.000% * 0.0241% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 5.15, residual support = 55.8: HN ASP- 105 - HB3 PHE 97 2.74 +/- 0.28 99.997% * 99.0176% (0.46 5.15 55.79) = 100.000% kept HN ALA 88 - HB3 PHE 97 17.28 +/- 0.31 0.002% * 0.6857% (0.82 0.02 0.02) = 0.000% HN PHE 55 - HB3 PHE 97 19.69 +/- 0.43 0.001% * 0.2967% (0.36 0.02 0.02) = 0.000% Distance limit 3.68 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 3.54 +/- 0.09 99.959% * 99.4984% (0.85 5.20 62.65) = 100.000% kept HN LEU 115 - HB3 PHE 97 13.53 +/- 0.44 0.033% * 0.3829% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 17.30 +/- 0.39 0.008% * 0.1187% (0.26 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.03 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.725, support = 2.27, residual support = 55.2: HB3 ASP- 105 - HB3 PHE 97 3.90 +/- 0.22 93.727% * 69.9767% (0.72 1.00 2.29 55.79) = 98.698% kept QB LYS+ 106 - HB3 PHE 97 6.73 +/- 0.33 3.804% * 22.3907% (0.93 1.00 0.57 8.39) = 1.282% kept HB ILE 103 - HB3 PHE 97 7.34 +/- 0.35 2.158% * 0.5498% (0.65 1.00 0.02 0.76) = 0.018% HG3 PRO 68 - HB3 PHE 97 14.06 +/- 1.94 0.109% * 0.5177% (0.61 1.00 0.02 0.02) = 0.001% HB3 LYS+ 38 - HB3 PHE 97 13.04 +/- 0.25 0.070% * 0.5812% (0.69 1.00 0.02 0.02) = 0.001% QB LYS+ 33 - HB3 PHE 97 14.28 +/- 0.43 0.041% * 0.6942% (0.82 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB3 PHE 97 18.17 +/- 0.34 0.010% * 1.7818% (0.21 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 15.59 +/- 0.34 0.025% * 0.6942% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 14.81 +/- 0.36 0.033% * 0.4211% (0.50 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 17.25 +/- 0.63 0.013% * 0.3004% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 21.07 +/- 0.45 0.004% * 0.7724% (0.91 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 21.21 +/- 0.44 0.004% * 0.7388% (0.87 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 22.07 +/- 0.83 0.003% * 0.5812% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.323, support = 3.05, residual support = 23.6: HG12 ILE 103 - HA LEU 98 3.81 +/- 0.27 66.878% * 42.4497% (0.25 3.57 24.14) = 75.456% kept HB VAL 41 - HA LEU 98 4.91 +/- 0.76 19.956% * 32.8414% (0.38 1.84 30.54) = 17.419% kept QB LYS+ 102 - HA LEU 98 5.20 +/- 0.45 12.815% * 20.8937% (0.98 0.45 1.40) = 7.117% kept HB2 LEU 71 - HA LEU 98 9.45 +/- 0.46 0.312% * 0.9503% (1.00 0.02 0.02) = 0.008% QB LYS+ 66 - HA LEU 98 14.51 +/- 0.47 0.023% * 0.5392% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 17.34 +/- 0.37 0.008% * 0.9525% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.62 +/- 0.26 0.005% * 0.7956% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 20.24 +/- 0.70 0.003% * 0.5777% (0.61 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3076 (4.29, 5.51, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 24.1: HA ILE 103 - HA LEU 98 2.15 +/- 0.12 99.595% * 94.1073% (0.73 2.96 24.14) = 99.999% kept HA LEU 104 - HA LEU 98 5.46 +/- 0.14 0.391% * 0.2437% (0.28 0.02 5.69) = 0.001% HA ASP- 44 - HA LEU 98 11.74 +/- 0.40 0.004% * 0.7861% (0.90 0.02 0.02) = 0.000% HA THR 39 - HA LEU 98 10.32 +/- 0.27 0.009% * 0.2437% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 15.30 +/- 0.45 0.001% * 0.6365% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 18.31 +/- 0.36 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 19.84 +/- 0.76 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 22.77 +/- 1.31 0.000% * 0.5670% (0.65 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 23.09 +/- 0.57 0.000% * 0.2990% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 27.28 +/- 1.94 0.000% * 0.6699% (0.76 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 29.43 +/- 2.35 0.000% * 0.8091% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.68 +/- 0.65 0.000% * 0.1735% (0.20 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.661: HN ASP- 105 - HA LEU 98 5.31 +/- 0.13 99.850% * 71.5947% (0.95 0.02 0.66) = 99.941% kept HN ALA 88 - HA LEU 98 15.78 +/- 0.39 0.150% * 28.4053% (0.38 0.02 0.02) = 0.059% Distance limit 3.81 A violated in 20 structures by 1.50 A, eliminated. Peak unassigned. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 15.9: O HN LYS+ 99 - HA LEU 98 2.25 +/- 0.01 99.966% * 98.9901% (0.80 4.00 15.92) = 100.000% kept HE1 HIS 122 - HA LEU 98 11.33 +/- 3.80 0.028% * 0.4489% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HA LEU 98 11.46 +/- 0.44 0.006% * 0.2109% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 22.64 +/- 1.68 0.000% * 0.3500% (0.57 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 3079 (9.38, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.59, residual support = 5.69: HN LEU 104 - HA LEU 98 3.25 +/- 0.19 99.965% * 99.4944% (0.92 2.59 5.69) = 100.000% kept HN PHE 72 - HA LEU 98 12.41 +/- 0.37 0.035% * 0.5056% (0.61 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.04 A, kept. Peak 3080 (9.69, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.21, residual support = 82.0: O HN LEU 98 - HA LEU 98 2.94 +/- 0.00 100.000% *100.0000% (0.98 5.21 82.05) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3081 (1.84, 1.41, 47.50 ppm): 13 chemical-shift based assignments, quality = 0.427, support = 3.91, residual support = 30.3: T HB VAL 41 - QB LEU 98 2.45 +/- 0.75 83.886% * 81.0350% (0.42 10.00 3.94 30.54) = 96.449% kept HG12 ILE 103 - QB LEU 98 3.51 +/- 0.24 14.956% * 16.7217% (0.56 1.00 3.11 24.14) = 3.548% kept HB ILE 103 - QB LEU 98 5.27 +/- 0.15 1.009% * 0.1144% (0.60 1.00 0.02 24.14) = 0.002% T QB LYS+ 106 - QB LEU 98 8.10 +/- 0.35 0.080% * 0.5138% (0.27 10.00 0.02 0.02) = 0.001% T QB LYS+ 33 - QB LEU 98 10.31 +/- 0.45 0.019% * 0.8104% (0.42 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QB LEU 98 8.76 +/- 0.13 0.043% * 0.1010% (0.53 1.00 0.02 0.66) = 0.000% HG3 PRO 68 - QB LEU 98 15.42 +/- 1.32 0.002% * 0.1209% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 13.77 +/- 0.42 0.003% * 0.0514% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 123 - QB LEU 98 17.46 +/- 0.94 0.001% * 0.1493% (0.78 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 16.73 +/- 0.42 0.001% * 0.0568% (0.30 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 20.78 +/- 1.39 0.000% * 0.1493% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 18.59 +/- 0.59 0.001% * 0.0684% (0.36 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 22.50 +/- 0.89 0.000% * 0.1077% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.02 A, kept. Peak 3082 (8.35, 1.41, 47.50 ppm): 5 chemical-shift based assignments, quality = 0.268, support = 3.63, residual support = 15.9: HN LYS+ 99 - QB LEU 98 3.03 +/- 0.04 99.654% * 97.1989% (0.27 3.63 15.92) = 99.996% kept HN ASN 35 - QB LEU 98 8.36 +/- 0.41 0.239% * 1.4494% (0.72 0.02 0.02) = 0.004% HE1 HIS 122 - QB LEU 98 11.47 +/- 3.26 0.105% * 0.4327% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - QB LEU 98 19.24 +/- 1.65 0.002% * 0.2677% (0.13 0.02 0.02) = 0.000% HN ALA 12 - QB LEU 98 23.59 +/- 1.93 0.001% * 0.6513% (0.33 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 3.33, residual support = 30.5: HN VAL 41 - QB LEU 98 3.52 +/- 0.42 100.000% *100.0000% (0.85 3.33 30.54) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.04 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 5.17, residual support = 82.0: O HN LEU 98 - QB LEU 98 2.89 +/- 0.10 100.000% *100.0000% (0.85 5.17 82.05) = 100.000% kept Distance limit 3.21 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 = 82.0: O HA LEU 98 - HG LEU 98 3.32 +/- 0.32 100.000% *100.0000% (0.69 4.04 82.05) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.08, residual support = 82.0: HN LEU 98 - HG LEU 98 2.55 +/- 0.55 100.000% *100.0000% (0.98 4.08 82.05) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.03 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 4.07, residual support = 24.1: T HA ILE 103 - QD1 LEU 98 2.76 +/- 0.38 99.063% * 95.3462% (0.25 10.00 4.07 24.14) = 99.978% kept T HA LEU 104 - QD1 LEU 98 6.40 +/- 0.39 0.680% * 2.9222% (0.76 10.00 0.02 5.69) = 0.021% HA ASP- 86 - QD1 LEU 98 9.82 +/- 0.36 0.068% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QD1 LEU 98 8.28 +/- 0.56 0.163% * 0.1572% (0.41 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 98 12.31 +/- 0.33 0.017% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 13.97 +/- 0.65 0.008% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 19.35 +/- 1.09 0.001% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 23.15 +/- 1.61 0.000% * 0.3790% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 24.85 +/- 2.11 0.000% * 0.1714% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.05 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.793, support = 0.0199, residual support = 0.0199: HD1 TRP 27 - QD1 LEU 98 9.28 +/- 0.49 60.878% * 33.8723% (0.84 0.02 0.02) = 66.177% kept QD PHE 59 - QD1 LEU 98 11.22 +/- 0.63 20.838% * 33.8723% (0.84 0.02 0.02) = 22.652% kept HE21 GLN 30 - QD1 LEU 98 11.70 +/- 0.98 16.510% * 19.7390% (0.49 0.02 0.02) = 10.459% kept HH2 TRP 49 - QD1 LEU 98 17.29 +/- 1.74 1.774% * 12.5164% (0.31 0.02 0.02) = 0.712% Distance limit 3.45 A violated in 20 structures by 5.09 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.34, residual support = 18.9: T QD1 LEU 104 - HB2 LYS+ 99 2.27 +/- 0.35 99.979% * 98.4796% (0.69 10.00 3.34 18.92) = 100.000% kept T QD1 LEU 63 - HB2 LYS+ 99 10.76 +/- 0.84 0.011% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LYS+ 99 11.88 +/- 0.59 0.006% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 16.36 +/- 0.38 0.001% * 0.8117% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 15.37 +/- 0.74 0.001% * 0.1430% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 15.80 +/- 0.91 0.001% * 0.0589% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 17.58 +/- 0.91 0.001% * 0.0643% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 2.48, residual support = 14.6: T QD2 LEU 40 - HB2 LYS+ 99 2.78 +/- 0.66 98.403% * 99.5023% (0.95 10.00 2.48 14.60) = 99.998% kept QG2 ILE 103 - HB2 LYS+ 99 6.76 +/- 0.23 1.031% * 0.1050% (1.00 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LYS+ 99 9.36 +/- 1.91 0.200% * 0.1015% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 99 8.21 +/- 0.23 0.310% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 99 10.89 +/- 0.56 0.043% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 14.15 +/- 0.85 0.010% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 20.45 +/- 0.71 0.001% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 18.01 +/- 0.98 0.002% * 0.0395% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.03 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.76, residual support = 176.8: O HN LYS+ 99 - HB2 LYS+ 99 2.89 +/- 0.13 99.772% * 97.8504% (0.31 4.76 176.78) = 99.999% kept HE1 HIS 122 - HB2 LYS+ 99 10.83 +/- 3.68 0.201% * 0.3321% (0.25 0.02 0.02) = 0.001% HN ASN 35 - HB2 LYS+ 99 11.68 +/- 0.58 0.026% * 1.1123% (0.84 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 22.54 +/- 1.78 0.001% * 0.2055% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 27.25 +/- 2.05 0.000% * 0.4998% (0.38 0.02 0.02) = 0.000% Distance limit 3.80 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 = 176.8: O HN LYS+ 99 - HA LYS+ 99 2.93 +/- 0.01 99.798% * 99.2097% (0.80 5.12 176.78) = 100.000% kept HE1 HIS 122 - HA LYS+ 99 11.72 +/- 3.39 0.081% * 0.3513% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HA LYS+ 99 9.08 +/- 0.51 0.121% * 0.1650% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 20.81 +/- 1.78 0.001% * 0.2739% (0.57 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.82, residual support = 40.4: O HN GLU- 100 - HA LYS+ 99 2.18 +/- 0.00 100.000% *100.0000% (0.84 6.82 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 = 0.851, support = 5.24, residual support = 183.7: O QE LYS+ 99 - HG2 LYS+ 99 2.70 +/- 0.46 48.185% * 81.1517% (0.99 5.40 176.78) = 80.876% kept O QE LYS+ 38 - HG2 LYS+ 38 2.66 +/- 0.52 51.629% * 17.9083% (0.26 4.58 212.94) = 19.123% kept QE LYS+ 38 - HG2 LYS+ 99 8.65 +/- 0.75 0.078% * 0.2868% (0.95 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 99 9.30 +/- 0.98 0.037% * 0.2317% (0.76 0.02 1.30) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 8.99 +/- 0.56 0.037% * 0.0819% (0.27 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 9.26 +/- 0.31 0.028% * 0.1034% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 13.90 +/- 1.41 0.003% * 0.0632% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 18.49 +/- 0.72 0.000% * 0.1138% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 16.49 +/- 0.35 0.001% * 0.0282% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 18.57 +/- 0.45 0.000% * 0.0310% (0.10 0.02 0.02) = 0.000% Distance limit 3.37 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 = 176.8: O T HA LYS+ 99 - HG2 LYS+ 99 2.58 +/- 0.32 89.517% * 98.9579% (0.84 10.00 7.08 176.78) = 99.994% kept HA LEU 40 - HG2 LYS+ 99 4.24 +/- 0.62 5.023% * 0.0671% (0.57 1.00 0.02 14.60) = 0.004% HA ASN 35 - HG2 LYS+ 38 4.41 +/- 0.44 5.212% * 0.0305% (0.26 1.00 0.02 0.02) = 0.002% T HA LYS+ 99 - HG2 LYS+ 38 8.88 +/- 0.41 0.070% * 0.2697% (0.23 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 LYS+ 99 8.56 +/- 0.68 0.088% * 0.1121% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.60 +/- 0.22 0.082% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 14.87 +/- 1.30 0.004% * 0.1182% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 17.96 +/- 1.41 0.001% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 22.52 +/- 0.58 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 21.03 +/- 1.77 0.001% * 0.0322% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 17.49 +/- 1.48 0.001% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 22.65 +/- 2.25 0.000% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 22.70 +/- 0.75 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 24.10 +/- 0.61 0.000% * 0.0577% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 20.17 +/- 2.95 0.001% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 28.25 +/- 0.60 0.000% * 0.0312% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 27.45 +/- 0.56 0.000% * 0.0133% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 31.61 +/- 0.74 0.000% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.671, support = 0.0198, residual support = 1.03: HA LEU 40 - HA GLU- 100 6.20 +/- 0.81 21.828% * 5.0872% (0.80 1.00 0.02 0.02) = 79.220% kept HA SER 37 - HA LYS+ 38 5.08 +/- 0.03 57.066% * 0.2934% (0.05 1.00 0.02 8.52) = 11.944% kept HA LEU 40 - HA LYS+ 38 6.10 +/- 0.04 18.977% * 0.3074% (0.05 1.00 0.02 0.02) = 4.162% kept HA SER 37 - HA GLU- 100 10.05 +/- 1.08 1.087% * 4.8552% (0.76 1.00 0.02 0.02) = 3.765% kept HA VAL 42 - HA GLU- 100 11.20 +/- 0.34 0.494% * 1.4144% (0.22 1.00 0.02 0.02) = 0.498% T HA PRO 58 - HA GLU- 100 25.59 +/- 0.59 0.003% * 58.6465% (0.92 10.00 0.02 0.02) = 0.145% HA GLU- 15 - HA GLU- 100 19.22 +/- 1.45 0.021% * 6.0098% (0.95 1.00 0.02 0.02) = 0.089% HA GLN 17 - HA GLU- 100 20.88 +/- 1.19 0.012% * 4.8552% (0.76 1.00 0.02 0.02) = 0.042% HA SER 13 - HA GLU- 100 23.20 +/- 2.68 0.008% * 6.0098% (0.95 1.00 0.02 0.02) = 0.035% HA VAL 42 - HA LYS+ 38 12.06 +/- 0.09 0.319% * 0.0855% (0.01 1.00 0.02 0.02) = 0.019% HA THR 46 - HA GLU- 100 24.05 +/- 0.46 0.005% * 5.3066% (0.84 1.00 0.02 0.02) = 0.019% HA LEU 123 - HA GLU- 100 19.46 +/- 1.35 0.020% * 1.2573% (0.20 1.00 0.02 0.02) = 0.018% HA GLU- 15 - HA LYS+ 38 16.01 +/- 1.41 0.068% * 0.3631% (0.06 1.00 0.02 0.02) = 0.018% T HA PRO 58 - HA LYS+ 38 25.11 +/- 0.46 0.004% * 3.5438% (0.06 10.00 0.02 0.02) = 0.010% HA SER 13 - HA LYS+ 38 19.32 +/- 2.73 0.029% * 0.3631% (0.06 1.00 0.02 0.02) = 0.007% HA GLN 17 - HA LYS+ 38 18.77 +/- 0.90 0.023% * 0.2934% (0.05 1.00 0.02 0.02) = 0.005% HA ILE 56 - HA GLU- 100 25.10 +/- 0.42 0.004% * 0.8598% (0.14 1.00 0.02 0.02) = 0.002% HA LEU 123 - HA LYS+ 38 19.17 +/- 1.70 0.024% * 0.0760% (0.01 1.00 0.02 0.02) = 0.001% HA THR 46 - HA LYS+ 38 24.89 +/- 0.24 0.004% * 0.3207% (0.05 1.00 0.02 0.02) = 0.001% HA ILE 56 - HA LYS+ 38 25.74 +/- 0.51 0.003% * 0.0520% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 20 structures by 1.12 A, eliminated. Peak unassigned. Peak 3098 (8.85, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 14.9: O HN GLY 101 - HA GLU- 100 2.89 +/- 0.36 99.317% * 99.9687% (1.00 3.86 14.95) = 100.000% kept HN GLY 101 - HA LYS+ 38 7.46 +/- 0.91 0.683% * 0.0313% (0.06 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.39, residual support = 75.9: O HN GLU- 100 - HA GLU- 100 2.26 +/- 0.11 99.115% * 99.9811% (0.84 6.39 75.94) = 100.000% kept HN GLU- 100 - HA LYS+ 38 5.07 +/- 0.43 0.885% * 0.0189% (0.05 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 3100 (4.00, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 0.775, support = 0.0199, residual support = 0.0199: T HA LYS+ 33 - HB2 GLU- 100 13.76 +/- 0.86 12.805% * 28.3278% (1.00 10.00 0.02 0.02) = 49.691% kept T HA GLN 32 - HB2 GLU- 100 12.66 +/- 0.82 21.437% * 8.7627% (0.31 10.00 0.02 0.02) = 25.733% kept T HA GLU- 29 - HB2 GLU- 100 17.85 +/- 0.79 2.680% * 27.8286% (0.98 10.00 0.02 0.02) = 10.217% kept HA VAL 70 - HB2 GLU- 100 11.89 +/- 0.46 31.001% * 2.3714% (0.84 1.00 0.02 0.02) = 10.071% kept HB2 SER 37 - HB2 GLU- 100 12.01 +/- 0.89 29.313% * 0.5618% (0.20 1.00 0.02 0.02) = 2.256% kept T HA GLN 116 - HB2 GLU- 100 24.66 +/- 0.64 0.405% * 23.7140% (0.84 10.00 0.02 0.02) = 1.315% kept HA VAL 18 - HB2 GLU- 100 20.36 +/- 0.88 1.261% * 2.7399% (0.97 1.00 0.02 0.02) = 0.473% HB2 SER 82 - HB2 GLU- 100 24.47 +/- 0.97 0.433% * 2.6208% (0.92 1.00 0.02 0.02) = 0.155% HA ALA 88 - HB2 GLU- 100 24.04 +/- 0.82 0.489% * 0.9684% (0.34 1.00 0.02 0.02) = 0.065% HA SER 48 - HB2 GLU- 100 32.11 +/- 0.66 0.081% * 1.6074% (0.57 1.00 0.02 0.02) = 0.018% HD2 PRO 52 - HB2 GLU- 100 31.44 +/- 1.22 0.094% * 0.4972% (0.18 1.00 0.02 0.02) = 0.006% Distance limit 3.29 A violated in 20 structures by 6.49 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 3.36 +/- 0.04 95.881% * 97.5132% (0.45 5.32 40.41) = 99.980% kept HG2 LYS+ 38 - HG2 GLU- 100 5.99 +/- 0.77 4.073% * 0.4633% (0.57 0.02 0.02) = 0.020% HB2 LEU 31 - HG2 GLU- 100 12.70 +/- 1.26 0.041% * 0.1433% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 20.64 +/- 0.90 0.002% * 0.8021% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 20.44 +/- 0.54 0.002% * 0.7339% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 21.68 +/- 0.94 0.001% * 0.1619% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 26.94 +/- 1.07 0.000% * 0.1822% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.12 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 2.25 +/- 0.26 99.873% * 96.8143% (0.45 4.12 40.41) = 99.999% kept HG2 LYS+ 38 - HG3 GLU- 100 7.27 +/- 0.66 0.123% * 0.5935% (0.57 0.02 0.02) = 0.001% HB2 LEU 31 - HG3 GLU- 100 13.22 +/- 0.64 0.003% * 0.1836% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 19.90 +/- 0.43 0.000% * 0.9402% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.28 +/- 0.54 0.000% * 1.0276% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 22.00 +/- 0.34 0.000% * 0.2075% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 25.81 +/- 1.06 0.000% * 0.2334% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 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 3.34 +/- 0.27 93.976% * 98.8312% (1.00 4.47 75.94) = 99.994% kept HA LYS+ 38 - HG3 GLU- 100 5.73 +/- 0.69 6.021% * 0.0877% (0.20 0.02 0.02) = 0.006% HA VAL 83 - HG3 GLU- 100 20.28 +/- 0.67 0.002% * 0.4432% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 26.36 +/- 0.35 0.000% * 0.4393% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 27.74 +/- 0.64 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.09 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 2.56 +/- 0.18 100.000% *100.0000% (0.97 4.33 75.94) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3107 (10.12, 2.23, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.52, residual support = 75.9: HN GLU- 100 - HG2 GLU- 100 2.75 +/- 0.66 100.000% *100.0000% (0.84 6.52 75.94) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 3108 (7.76, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 4.66, residual support = 159.8: O HN LYS+ 102 - QB LYS+ 102 2.59 +/- 0.08 99.550% * 98.4496% (1.00 4.66 159.81) = 99.999% kept HN LYS+ 102 - HB VAL 41 7.53 +/- 1.37 0.267% * 0.1897% (0.45 0.02 0.02) = 0.001% HN THR 39 - HB VAL 41 8.27 +/- 0.45 0.108% * 0.1153% (0.27 0.02 0.02) = 0.000% HN GLU- 36 - HB VAL 41 9.75 +/- 0.73 0.046% * 0.1835% (0.43 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 12.37 +/- 1.45 0.011% * 0.2567% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 14.23 +/- 1.20 0.004% * 0.4084% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 11.99 +/- 0.69 0.011% * 0.1230% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 14.79 +/- 0.55 0.003% * 0.2738% (0.65 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3109 (8.62, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.47, residual support = 22.6: HN ILE 103 - QB LYS+ 102 3.08 +/- 0.47 99.637% * 98.9493% (1.00 5.47 22.58) = 99.999% kept HN ILE 103 - HB VAL 41 8.49 +/- 0.74 0.344% * 0.1625% (0.45 0.02 0.02) = 0.001% HN GLN 90 - QB LYS+ 102 19.33 +/- 0.69 0.002% * 0.3421% (0.95 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 17.57 +/- 0.74 0.004% * 0.1537% (0.43 0.02 0.02) = 0.000% HN GLY 109 - QB LYS+ 102 17.97 +/- 0.76 0.003% * 0.1902% (0.53 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 17.66 +/- 0.47 0.004% * 0.0855% (0.24 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 17.53 +/- 0.88 0.004% * 0.0362% (0.10 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 20.91 +/- 0.48 0.001% * 0.0805% (0.22 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.03 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.4, residual support = 159.8: HN LYS+ 102 - HG2 LYS+ 102 3.60 +/- 0.36 98.977% * 99.2089% (0.73 4.40 159.81) = 99.998% kept HN ASP- 105 - HG2 LYS+ 102 9.68 +/- 1.58 0.951% * 0.2330% (0.38 0.02 0.02) = 0.002% HN GLU- 36 - HG2 LYS+ 102 15.70 +/- 1.46 0.019% * 0.3266% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 13.91 +/- 1.59 0.043% * 0.1087% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 17.19 +/- 0.78 0.010% * 0.1228% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.06 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.612, support = 0.0193, residual support = 0.0193: T QB SER 85 - HA ILE 103 16.94 +/- 0.30 3.935% * 19.9520% (0.90 10.00 0.02 0.02) = 27.631% kept T QB SER 117 - HA ILE 103 14.46 +/- 0.58 10.252% * 7.5887% (0.34 10.00 0.02 0.02) = 27.382% kept HB THR 94 - HA ILE 103 12.53 +/- 0.16 23.933% * 1.7002% (0.76 1.00 0.02 0.02) = 14.322% kept HA LYS+ 121 - HA ILE 103 13.54 +/- 0.83 15.769% * 1.5282% (0.69 1.00 0.02 0.02) = 8.481% kept HA2 GLY 16 - HA THR 39 13.72 +/- 1.59 16.714% * 0.6592% (0.30 1.00 0.02 0.02) = 3.878% kept T QB SER 48 - HA ILE 103 23.56 +/- 0.53 0.545% * 19.2979% (0.87 10.00 0.02 0.02) = 3.703% kept HA ALA 120 - HA ILE 103 17.15 +/- 0.66 3.692% * 2.2050% (0.99 1.00 0.02 0.02) = 2.865% kept HA LYS+ 65 - HA THR 39 14.60 +/- 0.90 10.069% * 0.6139% (0.28 1.00 0.02 0.02) = 2.176% kept T QB SER 85 - HA THR 39 23.38 +/- 0.56 0.577% * 6.5917% (0.30 10.00 0.02 0.02) = 1.339% kept T QB SER 117 - HA THR 39 19.87 +/- 0.75 1.514% * 2.5072% (0.11 10.00 0.02 0.02) = 1.336% kept T HA2 GLY 51 - HA ILE 103 26.33 +/- 0.52 0.279% * 13.4936% (0.61 10.00 0.02 0.02) = 1.325% kept T HD2 PRO 52 - HA ILE 103 23.26 +/- 1.12 0.606% * 5.5474% (0.25 10.00 0.02 0.02) = 1.182% kept HA LYS+ 65 - HA ILE 103 19.91 +/- 0.78 1.538% * 1.8582% (0.84 1.00 0.02 0.02) = 1.006% kept HA LYS+ 121 - HA THR 39 16.55 +/- 1.24 4.928% * 0.5049% (0.23 1.00 0.02 0.02) = 0.876% HA2 GLY 16 - HA ILE 103 21.24 +/- 1.01 1.039% * 1.9952% (0.90 1.00 0.02 0.02) = 0.729% HA ALA 120 - HA THR 39 18.15 +/- 1.29 2.813% * 0.7285% (0.33 1.00 0.02 0.02) = 0.721% T QB SER 48 - HA THR 39 27.13 +/- 0.47 0.231% * 6.3756% (0.29 10.00 0.02 0.02) = 0.519% HB THR 94 - HA THR 39 20.34 +/- 0.28 1.299% * 0.5617% (0.25 1.00 0.02 0.02) = 0.257% T HA2 GLY 51 - HA THR 39 30.85 +/- 0.77 0.107% * 4.4580% (0.20 10.00 0.02 0.02) = 0.168% T HD2 PRO 52 - HA THR 39 28.91 +/- 1.17 0.161% * 1.8327% (0.08 10.00 0.02 0.02) = 0.104% Distance limit 3.05 A violated in 20 structures by 6.99 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.59, residual support = 39.4: O HN LEU 104 - HA ILE 103 2.27 +/- 0.06 99.970% * 99.6358% (0.92 6.59 39.44) = 100.000% kept HN PHE 72 - HA THR 39 9.25 +/- 0.56 0.024% * 0.0656% (0.20 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 12.31 +/- 0.30 0.004% * 0.0999% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 14.08 +/- 0.33 0.002% * 0.1987% (0.61 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 3114 (7.75, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.351, support = 3.68, residual support = 34.9: O HN THR 39 - HA THR 39 2.85 +/- 0.01 95.782% * 32.6682% (0.33 3.68 35.91) = 92.503% kept HN LYS+ 102 - HA ILE 103 4.88 +/- 0.18 3.915% * 64.7533% (0.65 3.70 22.58) = 7.495% kept HN GLU- 36 - HA THR 39 7.81 +/- 0.15 0.228% * 0.1495% (0.28 0.02 0.02) = 0.001% HD1 TRP 87 - HA ILE 103 12.75 +/- 0.31 0.012% * 0.5405% (1.00 0.02 1.48) = 0.000% HN THR 39 - HA ILE 103 13.19 +/- 0.31 0.010% * 0.5369% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HA THR 39 10.98 +/- 1.32 0.039% * 0.1158% (0.21 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 15.43 +/- 0.45 0.004% * 0.4525% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 17.98 +/- 0.40 0.002% * 0.2637% (0.49 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.21 +/- 0.40 0.002% * 0.0871% (0.16 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 18.22 +/- 1.07 0.001% * 0.1072% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 19.98 +/- 0.51 0.001% * 0.1786% (0.33 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 18.32 +/- 0.43 0.001% * 0.0836% (0.15 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 18.25 +/- 0.64 0.001% * 0.0276% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 26.21 +/- 1.10 0.000% * 0.0354% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3115 (0.69, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 4.07, residual support = 24.1: T QD1 LEU 98 - HA ILE 103 2.76 +/- 0.38 99.930% * 99.6453% (0.41 10.00 4.07 24.14) = 100.000% kept QG2 ILE 19 - HA THR 39 11.84 +/- 0.44 0.022% * 0.0799% (0.33 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 14.67 +/- 0.47 0.006% * 0.2418% (1.00 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HA THR 39 10.51 +/- 0.25 0.042% * 0.0329% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.389, support = 2.82, residual support = 4.33: HN ASP- 105 - QG2 ILE 103 3.20 +/- 0.38 98.085% * 31.5372% (0.38 2.81 3.61) = 96.236% kept HN LYS+ 102 - QG2 ILE 103 6.38 +/- 0.11 1.781% * 67.9242% (0.73 3.12 22.58) = 3.763% kept HD1 TRP 87 - QG2 ILE 103 10.35 +/- 0.27 0.105% * 0.1185% (0.20 0.02 1.48) = 0.000% HN GLU- 36 - QG2 ILE 103 15.49 +/- 0.37 0.009% * 0.3151% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 13.58 +/- 0.26 0.020% * 0.1049% (0.18 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.04 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.24, residual support = 39.4: HN LEU 104 - QG2 ILE 103 2.37 +/- 0.22 99.996% * 99.9375% (0.90 6.24 39.44) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.28 +/- 0.34 0.004% * 0.0625% (0.18 0.02 0.02) = 0.000% Distance limit 3.36 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 = 6.73, residual support = 135.8: O HN ILE 103 - HB ILE 103 2.09 +/- 0.03 99.999% * 99.4993% (1.00 6.73 135.79) = 100.000% kept HN GLY 109 - HB ILE 103 15.26 +/- 0.54 0.001% * 0.1555% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HB ILE 103 16.89 +/- 0.44 0.000% * 0.2795% (0.95 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 20.02 +/- 0.45 0.000% * 0.0658% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 3119 (4.31, 1.82, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.2, support = 5.98, residual support = 135.8: O T HA ILE 103 - HG12 ILE 103 2.61 +/- 0.15 99.593% * 97.9216% (0.20 10.00 5.98 135.79) = 99.999% kept HA LEU 104 - HG12 ILE 103 6.63 +/- 0.10 0.380% * 0.3001% (0.61 1.00 0.02 39.44) = 0.001% HA ASP- 86 - HG12 ILE 103 12.40 +/- 0.40 0.009% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG12 ILE 103 11.62 +/- 0.70 0.014% * 0.1614% (0.33 1.00 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 15.37 +/- 0.31 0.003% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 17.98 +/- 0.84 0.001% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 25.31 +/- 1.44 0.000% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 29.85 +/- 1.92 0.000% * 0.3892% (0.79 1.00 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 31.92 +/- 2.47 0.000% * 0.1761% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 135.8: HN ILE 103 - HG12 ILE 103 2.87 +/- 0.09 99.990% * 99.5131% (0.80 6.93 135.79) = 100.000% kept HN GLN 90 - HG12 ILE 103 15.78 +/- 0.38 0.004% * 0.2718% (0.76 0.02 0.02) = 0.000% HN GLY 109 - HG12 ILE 103 15.11 +/- 0.39 0.005% * 0.1512% (0.42 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 18.09 +/- 0.43 0.002% * 0.0640% (0.18 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.26, residual support = 135.8: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.988% * 99.2748% (0.58 10.00 4.26 135.79) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.13 +/- 0.37 0.011% * 0.1045% (0.61 1.00 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 13.07 +/- 0.53 0.001% * 0.4220% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 11.76 +/- 0.34 0.001% * 0.0380% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 22.65 +/- 0.49 0.000% * 0.1095% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 23.72 +/- 0.85 0.000% * 0.0513% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 3122 (0.98, 1.82, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.449, support = 4.73, residual support = 135.8: O T QD1 ILE 103 - HG12 ILE 103 2.13 +/- 0.01 92.214% * 32.5765% (0.39 10.00 4.62 135.79) = 85.403% kept O T QG2 ILE 103 - HG12 ILE 103 3.23 +/- 0.01 7.689% * 66.7776% (0.80 10.00 5.37 135.79) = 14.597% kept QD2 LEU 40 - HG12 ILE 103 6.81 +/- 0.25 0.090% * 0.0633% (0.76 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 13.10 +/- 0.46 0.002% * 0.4059% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG12 ILE 103 12.54 +/- 1.66 0.003% * 0.0646% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 13.93 +/- 0.90 0.001% * 0.0251% (0.30 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 18.40 +/- 0.55 0.000% * 0.0663% (0.79 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 16.13 +/- 0.55 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 = 4.65, residual support = 24.1: QD1 LEU 98 - HG12 ILE 103 1.87 +/- 0.09 100.000% * 99.6907% (0.72 4.65 24.14) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 14.54 +/- 0.53 0.000% * 0.3093% (0.52 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.776, support = 4.03, residual support = 135.8: O QD1 ILE 103 - HG13 ILE 103 2.14 +/- 0.01 71.385% * 79.3881% (0.84 3.97 135.79) = 90.961% kept O QG2 ILE 103 - HG13 ILE 103 2.49 +/- 0.07 28.612% * 19.6823% (0.18 4.69 135.79) = 9.039% kept QD2 LEU 71 - HG13 ILE 103 12.64 +/- 0.45 0.002% * 0.3478% (0.73 0.02 0.02) = 0.000% QG2 ILE 119 - HG13 ILE 103 14.78 +/- 0.56 0.001% * 0.4623% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 17.25 +/- 0.52 0.000% * 0.1194% (0.25 0.02 0.02) = 0.000% Distance limit 2.52 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 = 2.33, residual support = 24.1: QD1 LEU 98 - HG13 ILE 103 2.01 +/- 0.37 99.998% * 99.3833% (0.90 2.33 24.14) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 13.95 +/- 0.45 0.002% * 0.6167% (0.65 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3126 (7.17, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 0.02, residual support = 0.02: QD PHE 59 - QD1 ILE 103 11.28 +/- 0.54 42.025% * 17.5479% (0.45 0.02 0.02) = 37.119% kept HD1 TRP 27 - QD1 ILE 103 11.27 +/- 0.31 41.563% * 17.5479% (0.45 0.02 0.02) = 36.711% kept HE21 GLN 30 - QD1 ILE 103 14.29 +/- 1.04 10.925% * 30.1124% (0.77 0.02 0.02) = 16.560% kept HH2 TRP 49 - QD1 ILE 103 16.22 +/- 1.68 5.487% * 34.7918% (0.89 0.02 0.02) = 9.610% kept Distance limit 3.90 A violated in 20 structures by 5.83 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 0.0199, residual support = 1.48: HE3 TRP 87 - QD1 ILE 103 4.46 +/- 0.32 97.290% * 16.9137% (0.52 0.02 1.48) = 96.832% kept HN TRP 87 - QD1 ILE 103 8.37 +/- 0.26 2.274% * 21.6935% (0.67 0.02 1.48) = 2.903% kept HN ALA 91 - QD1 ILE 103 12.24 +/- 0.92 0.276% * 6.6512% (0.21 0.02 0.02) = 0.108% HD21 ASN 69 - QD1 ILE 103 15.75 +/- 1.45 0.068% * 20.5212% (0.63 0.02 0.02) = 0.083% HN GLN 17 - QD1 ILE 103 17.71 +/- 0.84 0.028% * 25.9142% (0.80 0.02 0.02) = 0.043% HN ALA 61 - QD1 ILE 103 15.60 +/- 0.74 0.063% * 8.3063% (0.26 0.02 0.02) = 0.031% Distance limit 3.56 A violated in 17 structures by 0.88 A, eliminated. Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.69, residual support = 135.8: HN ILE 103 - QD1 ILE 103 3.77 +/- 0.13 99.672% * 99.4083% (0.92 5.69 135.79) = 99.999% kept HN GLN 90 - QD1 ILE 103 11.65 +/- 0.34 0.117% * 0.3303% (0.87 0.02 0.02) = 0.000% HN GLY 109 - QD1 ILE 103 10.92 +/- 0.49 0.180% * 0.1837% (0.49 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 14.44 +/- 0.36 0.032% * 0.0777% (0.21 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.09 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.3, residual support = 135.8: O HA ILE 103 - HG13 ILE 103 2.36 +/- 0.11 99.606% * 96.6255% (0.73 5.30 135.79) = 99.999% kept HA LEU 104 - HG13 ILE 103 6.06 +/- 0.10 0.368% * 0.1396% (0.28 0.02 39.44) = 0.001% HA ASP- 44 - HG13 ILE 103 10.35 +/- 0.61 0.017% * 0.4502% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 12.97 +/- 0.46 0.004% * 0.3645% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 15.52 +/- 0.38 0.001% * 0.4193% (0.84 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 13.59 +/- 0.37 0.003% * 0.1396% (0.28 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 17.35 +/- 0.75 0.001% * 0.4193% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 21.46 +/- 0.53 0.000% * 0.1712% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 24.48 +/- 1.42 0.000% * 0.3247% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 29.21 +/- 1.82 0.000% * 0.3836% (0.76 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 31.30 +/- 2.46 0.000% * 0.4633% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 24.41 +/- 0.87 0.000% * 0.0993% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 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 = 6.1, residual support = 135.8: HN ILE 103 - HG13 ILE 103 3.95 +/- 0.12 99.901% * 99.4477% (1.00 6.10 135.79) = 100.000% kept HN GLN 90 - HG13 ILE 103 15.22 +/- 0.46 0.032% * 0.3083% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HG13 ILE 103 13.80 +/- 0.28 0.057% * 0.1715% (0.53 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 18.19 +/- 0.44 0.011% * 0.0726% (0.22 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.12 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.23, residual support = 135.8: HN ILE 103 - QG2 ILE 103 3.52 +/- 0.03 99.867% * 99.2234% (0.69 6.23 135.79) = 99.999% kept HN GLY 109 - QG2 ILE 103 11.17 +/- 0.32 0.099% * 0.4476% (0.97 0.02 0.02) = 0.000% HN GLN 90 - QG2 ILE 103 13.54 +/- 0.38 0.031% * 0.2257% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 21.02 +/- 0.95 0.002% * 0.1033% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.05 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.73, residual support = 22.6: HA LYS+ 102 - HB ILE 103 4.36 +/- 0.13 99.954% * 98.7533% (0.38 4.73 22.58) = 100.000% kept HA LEU 71 - HB ILE 103 16.25 +/- 0.35 0.039% * 0.2201% (0.20 0.02 0.02) = 0.000% HA ALA 20 - HB ILE 103 21.23 +/- 0.48 0.008% * 1.0266% (0.92 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.40 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 4.72, residual support = 18.4: T HB2 PHE 97 - HB2 LEU 104 3.12 +/- 0.20 96.235% * 99.7054% (0.82 10.00 4.72 18.40) = 99.999% kept QE LYS+ 99 - HB2 LEU 104 5.74 +/- 0.55 3.188% * 0.0263% (0.22 1.00 0.02 18.92) = 0.001% QE LYS+ 106 - HB2 LEU 104 8.12 +/- 1.14 0.565% * 0.0945% (0.78 1.00 0.02 0.02) = 0.001% HB3 PHE 60 - HB2 LEU 104 15.18 +/- 0.57 0.008% * 0.0765% (0.63 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 18.10 +/- 0.60 0.003% * 0.0973% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.53, residual support = 41.7: HN ASP- 105 - HB2 LEU 104 2.24 +/- 0.21 100.000% * 99.8786% (0.82 6.53 41.72) = 100.000% kept HN ALA 88 - HB2 LEU 104 18.49 +/- 0.31 0.000% * 0.1214% (0.33 0.02 0.02) = 0.000% Distance limit 3.75 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 = 7.48, residual support = 218.3: O HN LEU 104 - HB2 LEU 104 2.55 +/- 0.10 99.995% * 99.3549% (0.36 7.48 218.28) = 100.000% kept HN PHE 72 - HB2 LEU 104 13.26 +/- 0.40 0.005% * 0.6451% (0.87 0.02 0.02) = 0.000% Distance limit 3.41 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 = 6.91, residual support = 218.3: O HN LEU 104 - HB3 LEU 104 3.67 +/- 0.05 99.975% * 99.8102% (0.71 6.91 218.28) = 100.000% kept HN PHE 72 - HB3 LEU 104 14.71 +/- 0.45 0.025% * 0.1898% (0.46 0.02 0.02) = 0.000% Distance limit 3.81 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 = 7.48, residual support = 218.3: HN LEU 104 - HG LEU 104 2.89 +/- 0.23 99.988% * 99.8245% (0.92 7.48 218.28) = 100.000% kept HN PHE 72 - HG LEU 104 13.26 +/- 0.56 0.012% * 0.1755% (0.61 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 18.9: HN LYS+ 99 - HG LEU 104 3.28 +/- 0.15 98.960% * 96.3289% (0.98 1.50 18.92) = 99.986% kept HE1 HIS 122 - HG LEU 104 9.69 +/- 3.81 1.032% * 1.3074% (1.00 0.02 0.02) = 0.014% HN GLN 30 - HG LEU 104 17.64 +/- 0.43 0.004% * 0.5875% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 19.15 +/- 0.42 0.003% * 0.4918% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 23.29 +/- 1.35 0.001% * 1.2844% (0.98 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.383, support = 6.75, residual support = 207.0: HN LEU 104 - QD1 LEU 104 4.13 +/- 0.28 78.119% * 77.8119% (0.40 6.91 218.28) = 93.736% kept HN PHE 72 - QD1 LEU 73 5.30 +/- 0.22 18.915% * 21.4580% (0.18 4.26 39.02) = 6.259% kept HN PHE 72 - QD1 LEU 63 8.07 +/- 0.77 1.801% * 0.1006% (0.18 0.02 19.23) = 0.003% HN PHE 72 - QD1 LEU 104 11.23 +/- 0.44 0.203% * 0.5465% (0.96 0.02 0.02) = 0.002% HN LEU 104 - QD1 LEU 63 8.98 +/- 0.43 0.809% * 0.0415% (0.07 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 73 11.80 +/- 0.45 0.152% * 0.0415% (0.07 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.22 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.34, residual support = 18.9: T HB2 LYS+ 99 - QD1 LEU 104 2.27 +/- 0.35 99.487% * 97.1108% (0.40 10.00 3.34 18.92) = 100.000% kept T HB VAL 43 - QD1 LEU 104 10.73 +/- 0.62 0.012% * 1.2428% (0.51 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 73 5.95 +/- 0.93 0.421% * 0.0229% (0.09 1.00 0.02 7.90) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 10.76 +/- 0.84 0.011% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 8.51 +/- 0.32 0.049% * 0.0229% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 11.88 +/- 0.59 0.006% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 17.27 +/- 0.54 0.001% * 1.0590% (0.43 10.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 11.45 +/- 0.66 0.008% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 13.73 +/- 0.41 0.003% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 13.56 +/- 0.53 0.003% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 21.71 +/- 0.85 0.000% * 0.1059% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 18.18 +/- 0.83 0.001% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 2.64 +/- 0.26 96.075% * 87.1245% (0.90 1.00 2.00 18.92) = 99.993% kept T HB VAL 43 - QD2 LEU 104 10.85 +/- 0.44 0.023% * 9.3754% (0.97 10.00 0.02 0.02) = 0.003% T HB VAL 43 - QG2 VAL 18 9.11 +/- 0.78 0.072% * 1.4406% (0.15 10.00 0.02 0.02) = 0.001% T HB VAL 43 - QG1 VAL 41 7.58 +/- 0.46 0.200% * 0.5036% (0.05 10.00 0.02 1.74) = 0.001% HB2 LYS+ 99 - QG1 VAL 41 5.55 +/- 0.48 1.675% * 0.0468% (0.05 1.00 0.02 0.02) = 0.001% HB3 GLN 17 - QG2 VAL 18 5.48 +/- 0.67 1.941% * 0.0372% (0.04 1.00 0.02 51.16) = 0.001% HB2 LYS+ 99 - QG2 VAL 18 14.41 +/- 0.67 0.005% * 0.1339% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 21.34 +/- 0.52 0.000% * 0.8968% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 16.19 +/- 1.11 0.002% * 0.1378% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 19.03 +/- 0.50 0.001% * 0.2422% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 17.70 +/- 0.55 0.001% * 0.0482% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 14.55 +/- 0.71 0.004% * 0.0130% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.06 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.15, residual support = 41.6: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.810% * 98.4679% (0.72 10.00 3.15 41.56) = 100.000% kept QB LYS+ 106 - HB2 ASP- 105 5.03 +/- 0.17 0.182% * 0.1263% (0.93 1.00 0.02 19.60) = 0.000% HB ILE 103 - HB2 ASP- 105 8.90 +/- 0.33 0.006% * 0.0885% (0.65 1.00 0.02 3.61) = 0.000% T HB2 MET 92 - HB2 ASP- 105 15.15 +/- 0.64 0.000% * 0.4836% (0.36 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 105 13.16 +/- 0.40 0.001% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 16.53 +/- 2.13 0.000% * 0.0834% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 18.00 +/- 0.37 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 18.66 +/- 0.47 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 20.43 +/- 0.43 0.000% * 0.1189% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 18.99 +/- 0.44 0.000% * 0.0678% (0.50 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 16.47 +/- 0.26 0.000% * 0.0287% (0.21 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 20.49 +/- 0.90 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 22.27 +/- 0.49 0.000% * 0.1243% (0.91 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 3145 (0.25, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 1.5, residual support = 5.53: T QG2 THR 118 - HB2 ASP- 105 2.80 +/- 0.30 100.000% *100.0000% (0.54 10.00 1.50 5.53) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.5, residual support = 5.53: T QG2 THR 118 - HB3 ASP- 105 3.46 +/- 0.15 100.000% *100.0000% (0.57 10.00 1.50 5.53) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.10 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.887, support = 4.28, residual support = 49.5: HB2 PHE 97 - HB2 ASP- 105 4.18 +/- 0.23 78.197% * 56.0354% (0.89 4.42 55.79) = 82.604% kept QE LYS+ 106 - HB2 ASP- 105 6.05 +/- 1.35 21.234% * 43.4561% (0.85 3.62 19.60) = 17.395% kept QE LYS+ 99 - HB2 ASP- 105 9.84 +/- 0.55 0.461% * 0.0668% (0.24 0.02 0.02) = 0.001% HB3 PHE 60 - HB2 ASP- 105 12.64 +/- 0.62 0.100% * 0.1945% (0.69 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 19.16 +/- 0.71 0.008% * 0.2472% (0.87 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.17 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 3.65, residual support = 55.2: T HB2 PHE 97 - HB3 ASP- 105 3.18 +/- 0.19 96.167% * 67.7091% (0.87 10.00 3.65 55.79) = 98.356% kept T QE LYS+ 106 - HB3 ASP- 105 6.92 +/- 1.30 3.391% * 32.0903% (0.41 10.00 3.57 19.60) = 1.644% kept QE LYS+ 99 - HB3 ASP- 105 8.34 +/- 0.55 0.352% * 0.0567% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 102 - HB3 ASP- 105 11.45 +/- 0.85 0.061% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 12.89 +/- 0.72 0.023% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 18.71 +/- 0.57 0.002% * 0.0700% (0.90 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 17.94 +/- 0.74 0.003% * 0.0350% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.85 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 = 3.12, residual support = 41.6: O T HA ASP- 105 - HB3 ASP- 105 3.01 +/- 0.03 99.999% * 99.8608% (0.87 10.00 3.12 41.56) = 100.000% kept HA LEU 80 - HB3 ASP- 105 22.76 +/- 0.67 0.001% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 25.04 +/- 0.29 0.000% * 0.0698% (0.61 1.00 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 23.96 +/- 0.53 0.000% * 0.0178% (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 3150 (7.80, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.56, residual support = 41.6: O HN ASP- 105 - HB3 ASP- 105 2.56 +/- 0.13 99.999% * 99.8262% (0.95 4.56 41.56) = 100.000% kept HN ALA 88 - HB3 ASP- 105 18.34 +/- 0.32 0.001% * 0.1738% (0.38 0.02 0.02) = 0.000% Distance limit 3.85 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 = 19.6: HN LYS+ 106 - HB3 ASP- 105 3.89 +/- 0.15 99.563% * 99.5314% (0.18 3.74 19.60) = 99.998% kept HN VAL 41 - HB3 ASP- 105 9.70 +/- 0.35 0.437% * 0.4686% (0.15 0.02 0.02) = 0.002% Distance limit 3.77 A violated in 0 structures by 0.14 A, kept. Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.33, residual support = 55.8: QD PHE 97 - HB2 ASP- 105 3.33 +/- 0.54 99.968% * 99.2957% (0.87 3.33 55.79) = 100.000% kept HZ3 TRP 87 - HB2 ASP- 105 13.46 +/- 0.49 0.030% * 0.5604% (0.82 0.02 0.02) = 0.000% HE3 TRP 49 - HB2 ASP- 105 22.13 +/- 1.46 0.002% * 0.1438% (0.21 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.7, residual support = 41.6: O HN ASP- 105 - HB2 ASP- 105 3.61 +/- 0.11 99.993% * 99.8315% (0.89 4.70 41.56) = 100.000% kept HN ALA 88 - HB2 ASP- 105 17.93 +/- 0.24 0.007% * 0.1685% (0.36 0.02 0.02) = 0.000% Distance limit 3.98 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 = 3.76, residual support = 19.6: HN LYS+ 106 - HB2 ASP- 105 2.59 +/- 0.06 99.983% * 99.5340% (0.17 3.76 19.60) = 100.000% kept HN VAL 41 - HB2 ASP- 105 11.11 +/- 0.36 0.017% * 0.4660% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.987, residual support = 1.97: T HA MET 96 - HA LYS+ 106 3.35 +/- 0.14 99.931% * 99.9124% (0.87 10.00 0.99 1.97) = 100.000% kept HA PHE 72 - HA LYS+ 106 11.31 +/- 0.33 0.069% * 0.0876% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.06 A, kept. Peak 3156 (7.15, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.08, residual support = 8.39: QD PHE 97 - HA LYS+ 106 3.20 +/- 0.30 99.908% * 99.4590% (0.45 3.08 8.39) = 99.999% kept HZ3 TRP 87 - HA LYS+ 106 10.49 +/- 0.44 0.092% * 0.5410% (0.38 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 2.5, residual support = 8.39: HN PHE 97 - HA LYS+ 106 3.72 +/- 0.13 99.621% * 98.9635% (0.90 2.50 8.39) = 99.997% kept HN LEU 115 - HA LYS+ 106 9.72 +/- 0.37 0.326% * 0.7912% (0.90 0.02 0.02) = 0.003% HN ASP- 113 - HA LYS+ 106 13.11 +/- 0.26 0.053% * 0.2453% (0.28 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.12 A, kept. Peak 3158 (8.98, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.19, residual support = 136.1: O HN LYS+ 106 - HA LYS+ 106 2.89 +/- 0.01 100.000% *100.0000% (0.61 5.19 136.06) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3159 (9.57, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.28, residual support = 25.3: O HN VAL 107 - HA LYS+ 106 2.18 +/- 0.00 100.000% * 99.5311% (0.99 4.28 25.33) = 100.000% kept HN GLY 51 - HA LYS+ 106 18.54 +/- 0.57 0.000% * 0.4689% (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 = 136.1: O HN LYS+ 106 - QB LYS+ 106 3.05 +/- 0.27 99.939% * 99.6745% (0.18 5.40 136.06) = 100.000% kept HN VAL 41 - QB LYS+ 106 10.82 +/- 0.38 0.061% * 0.3255% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 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 = 4.87, residual support = 25.3: HN VAL 107 - QB LYS+ 106 3.38 +/- 0.07 99.993% * 99.5876% (0.99 4.87 25.33) = 100.000% kept HN GLY 51 - QB LYS+ 106 16.77 +/- 0.61 0.007% * 0.4124% (1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3162 (1.39, 1.87, 37.27 ppm): 13 chemical-shift based assignments, quality = 0.607, support = 5.94, residual support = 136.1: O T HG3 LYS+ 106 - QB LYS+ 106 2.40 +/- 0.05 99.839% * 94.0497% (0.61 10.00 5.94 136.06) = 99.999% kept T QB LEU 98 - QB LYS+ 106 8.10 +/- 0.35 0.072% * 1.1260% (0.73 10.00 0.02 0.02) = 0.001% T HG3 LYS+ 102 - QB LYS+ 106 11.36 +/- 0.96 0.011% * 1.2416% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 10.37 +/- 0.43 0.016% * 0.1391% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 9.73 +/- 0.96 0.029% * 0.0637% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 18.51 +/- 0.70 0.000% * 1.3906% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 18.89 +/- 0.76 0.000% * 1.4668% (0.95 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 9.78 +/- 0.35 0.023% * 0.0210% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 14.25 +/- 1.03 0.003% * 0.1295% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 13.94 +/- 0.31 0.003% * 0.1126% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 15.03 +/- 0.56 0.002% * 0.0695% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 15.06 +/- 0.98 0.002% * 0.0431% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 23.55 +/- 1.34 0.000% * 0.1467% (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 3163 (1.03, 1.87, 37.27 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 0.567, residual support = 0.562: QG2 VAL 108 - QB LYS+ 106 2.99 +/- 0.15 99.406% * 93.1339% (1.00 0.57 0.56) = 99.980% kept HB2 LEU 104 - QB LYS+ 106 7.20 +/- 0.13 0.537% * 3.2270% (0.98 0.02 0.02) = 0.019% QD1 ILE 119 - QB LYS+ 106 10.74 +/- 0.22 0.049% * 2.5160% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 112 - QB LYS+ 106 14.38 +/- 0.50 0.009% * 1.1230% (0.34 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.741, support = 4.2, residual support = 24.3: QG2 VAL 107 - QB LYS+ 106 5.59 +/- 0.05 4.205% * 98.6417% (0.76 4.39 25.33) = 95.733% kept QG2 THR 94 - QB LYS+ 106 3.34 +/- 0.22 89.059% * 0.1636% (0.28 0.02 0.02) = 3.363% kept HG13 ILE 103 - QB LYS+ 106 5.27 +/- 0.45 6.613% * 0.5871% (1.00 0.02 0.02) = 0.896% HG2 LYS+ 121 - QB LYS+ 106 10.52 +/- 0.54 0.098% * 0.3096% (0.53 0.02 0.02) = 0.007% HB3 LYS+ 112 - QB LYS+ 106 14.18 +/- 0.33 0.016% * 0.1816% (0.31 0.02 0.02) = 0.001% QB ALA 20 - QB LYS+ 106 15.69 +/- 0.57 0.009% * 0.1164% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.02 A, kept. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 5.86, residual support = 107.4: HN LYS+ 81 - QG LYS+ 81 2.32 +/- 0.45 99.887% * 84.4999% (0.13 5.86 107.36) = 99.999% kept HE3 TRP 27 - HG2 LYS+ 33 10.68 +/- 1.60 0.020% * 2.1239% (0.98 0.02 0.02) = 0.001% QE PHE 95 - HG2 LYS+ 106 9.68 +/- 0.91 0.033% * 0.7440% (0.34 0.02 0.02) = 0.000% HN THR 23 - QG LYS+ 81 9.53 +/- 0.78 0.028% * 0.5458% (0.25 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 11.58 +/- 0.98 0.014% * 1.0169% (0.47 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.85 +/- 0.90 0.004% * 1.1400% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.08 +/- 1.78 0.002% * 1.2881% (0.59 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.81 +/- 0.82 0.002% * 1.2431% (0.57 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 14.52 +/- 1.95 0.004% * 0.4288% (0.20 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 17.07 +/- 1.24 0.001% * 1.2267% (0.57 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 15.95 +/- 0.63 0.002% * 0.5873% (0.27 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 19.67 +/- 1.32 0.001% * 0.9813% (0.45 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 17.05 +/- 1.30 0.001% * 0.2601% (0.12 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 20.49 +/- 1.62 0.000% * 0.6914% (0.32 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 25.21 +/- 1.10 0.000% * 2.0497% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.94 +/- 0.98 0.000% * 0.6024% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 20.07 +/- 1.21 0.000% * 0.3654% (0.17 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 24.53 +/- 0.54 0.000% * 0.2053% (0.09 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.275, support = 0.0198, residual support = 0.0198: HN GLU- 79 - QG LYS+ 81 4.67 +/- 0.50 95.964% * 10.3925% (0.27 0.02 0.02) = 95.842% kept HN VAL 70 - HG2 LYS+ 33 10.27 +/- 2.16 1.707% * 18.6620% (0.49 0.02 0.02) = 3.061% kept HN THR 94 - HG2 LYS+ 106 9.69 +/- 1.20 1.995% * 4.6016% (0.12 0.02 0.02) = 0.882% HN THR 94 - QG LYS+ 81 13.01 +/- 0.74 0.217% * 3.6327% (0.09 0.02 0.02) = 0.076% HN VAL 70 - HG2 LYS+ 106 16.81 +/- 1.23 0.058% * 11.3181% (0.30 0.02 0.02) = 0.063% HN GLU- 79 - HG2 LYS+ 33 20.84 +/- 0.75 0.014% * 21.7063% (0.57 0.02 0.02) = 0.030% HN GLU- 79 - HG2 LYS+ 106 19.76 +/- 1.39 0.022% * 13.1644% (0.34 0.02 0.02) = 0.028% HN THR 94 - HG2 LYS+ 33 20.05 +/- 0.78 0.017% * 7.5874% (0.20 0.02 0.02) = 0.013% HN VAL 70 - QG LYS+ 81 24.06 +/- 0.44 0.006% * 8.9350% (0.23 0.02 0.02) = 0.005% Distance limit 3.84 A violated in 12 structures by 0.83 A, eliminated. Peak unassigned. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 136.1: O HA LYS+ 106 - HG3 LYS+ 106 3.08 +/- 0.25 99.978% * 99.5648% (0.18 5.66 136.06) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 13.24 +/- 0.97 0.018% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 18.39 +/- 0.75 0.002% * 0.1476% (0.07 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 19.80 +/- 0.66 0.002% * 0.2235% (0.11 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.31, residual support = 40.8: T HB2 PHE 95 - HB VAL 107 1.79 +/- 0.07 100.000% *100.0000% (0.69 10.00 4.31 40.79) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3169 (1.15, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 3.2, residual support = 55.1: O T QG2 VAL 107 - HB VAL 107 2.13 +/- 0.01 99.925% * 99.7352% (0.72 10.00 3.20 55.06) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.68 +/- 0.99 0.059% * 0.0199% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 10.76 +/- 0.56 0.006% * 0.0971% (0.70 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HB VAL 107 10.25 +/- 0.40 0.008% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 15.25 +/- 0.63 0.001% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.65 +/- 0.80 0.000% * 0.0176% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 2.13 +/- 0.01 99.936% * 99.7552% (0.71 10.00 3.31 55.06) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.68 +/- 0.99 0.058% * 0.0227% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 107 11.40 +/- 0.86 0.005% * 0.0850% (0.61 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 17.35 +/- 1.49 0.000% * 0.0939% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.65 +/- 0.80 0.000% * 0.0254% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 107 18.04 +/- 0.32 0.000% * 0.0178% (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 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.674, support = 0.0199, residual support = 0.501: QD1 LEU 63 - HB VAL 107 4.66 +/- 0.37 72.009% * 18.9779% (0.71 0.02 0.02) = 78.878% kept QD2 LEU 115 - HB VAL 107 6.41 +/- 0.48 12.879% * 17.8728% (0.67 0.02 3.64) = 13.286% kept QD2 LEU 63 - HB VAL 107 6.13 +/- 0.38 14.232% * 8.6803% (0.33 0.02 0.02) = 7.131% kept QD1 LEU 104 - HB VAL 107 10.50 +/- 0.35 0.550% * 13.2994% (0.50 0.02 0.02) = 0.422% QD1 LEU 73 - HB VAL 107 12.70 +/- 0.55 0.184% * 18.9779% (0.71 0.02 0.02) = 0.202% QD2 LEU 80 - HB VAL 107 15.46 +/- 0.74 0.055% * 17.3638% (0.65 0.02 0.02) = 0.055% QG1 VAL 83 - HB VAL 107 14.23 +/- 0.56 0.090% * 4.8278% (0.18 0.02 0.02) = 0.025% Distance limit 3.85 A violated in 8 structures by 0.53 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 3.86, residual support = 40.8: QD PHE 95 - HB VAL 107 2.34 +/- 0.45 99.995% * 99.8342% (0.63 3.86 40.79) = 100.000% kept HN ALA 47 - HB VAL 107 13.13 +/- 0.45 0.005% * 0.1658% (0.20 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 3174 (7.15, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 0.02, residual support = 0.748: QD PHE 97 - HB VAL 107 5.13 +/- 0.14 99.744% * 54.4328% (0.33 0.02 0.75) = 99.786% kept HZ3 TRP 87 - HB VAL 107 13.95 +/- 0.39 0.256% * 45.5672% (0.27 0.02 0.02) = 0.214% Distance limit 3.68 A violated in 20 structures by 1.45 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 2.33 +/- 0.05 99.999% * 99.3983% (0.72 3.33 55.06) = 100.000% kept HN GLY 51 - HB VAL 107 15.54 +/- 0.50 0.001% * 0.6017% (0.73 0.02 0.02) = 0.000% Distance limit 3.24 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 = 3.25, residual support = 40.8: HN PHE 95 - HB VAL 107 3.10 +/- 0.25 100.000% *100.0000% (0.47 3.25 40.79) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3177 (1.15, 1.09, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.1: O QG2 VAL 107 - QG1 VAL 107 2.07 +/- 0.04 99.496% * 96.6807% (0.99 1.00 3.52 55.06) = 99.995% kept T HG13 ILE 119 - QG1 VAL 107 5.48 +/- 0.91 0.437% * 1.0968% (0.20 10.00 0.02 0.02) = 0.005% HG2 LYS+ 121 - QG1 VAL 107 7.39 +/- 0.35 0.051% * 0.5349% (0.97 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 9.04 +/- 0.40 0.015% * 0.3585% (0.65 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 15.93 +/- 0.76 0.001% * 0.9706% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 14.14 +/- 0.52 0.001% * 0.3585% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3178 (2.39, 1.09, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.31, residual support = 55.1: O T HB VAL 107 - QG1 VAL 107 2.13 +/- 0.01 99.818% * 99.5757% (0.65 10.00 3.31 55.06) = 100.000% kept QE LYS+ 112 - QG1 VAL 107 7.09 +/- 0.50 0.080% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QG1 VAL 107 6.84 +/- 0.36 0.096% * 0.0270% (0.18 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 11.16 +/- 0.25 0.005% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 17.36 +/- 0.64 0.000% * 0.1286% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 18.55 +/- 0.61 0.000% * 0.1536% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 16.26 +/- 0.43 0.001% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 3179 (2.39, 1.15, 62.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.2, residual support = 55.1: O T HB VAL 107 - QG2 VAL 107 2.13 +/- 0.01 99.728% * 99.2330% (0.65 10.00 3.20 55.06) = 99.999% kept T QE LYS+ 112 - QG2 VAL 107 6.21 +/- 0.33 0.172% * 0.3825% (0.25 10.00 0.02 0.02) = 0.001% HB2 GLN 116 - QG2 VAL 107 6.98 +/- 0.38 0.086% * 0.0269% (0.18 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 9.49 +/- 0.21 0.013% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 16.04 +/- 0.64 0.001% * 0.1281% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 19.05 +/- 0.61 0.000% * 0.1531% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 18.20 +/- 0.47 0.000% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 3180 (2.01, 1.15, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.651, support = 0.02, residual support = 1.22: T QB GLU- 114 - QG2 VAL 107 3.27 +/- 0.56 88.719% * 43.6508% (0.65 10.00 0.02 1.25) = 97.993% kept HB2 LYS+ 111 - QG2 VAL 107 4.93 +/- 0.30 10.423% * 6.6879% (0.99 1.00 0.02 0.02) = 1.764% kept T HB ILE 119 - QG2 VAL 107 7.48 +/- 0.44 0.788% * 11.8172% (0.18 10.00 0.02 0.02) = 0.236% HB2 GLN 17 - QG2 VAL 107 14.68 +/- 0.63 0.015% * 6.7476% (1.00 1.00 0.02 0.02) = 0.003% HB ILE 19 - QG2 VAL 107 14.56 +/- 0.50 0.014% * 3.8202% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - QG2 VAL 107 16.46 +/- 0.54 0.007% * 6.7476% (1.00 1.00 0.02 0.02) = 0.001% HB3 PRO 68 - QG2 VAL 107 16.00 +/- 0.87 0.008% * 5.4031% (0.80 1.00 0.02 0.02) = 0.001% HG2 PRO 68 - QG2 VAL 107 15.60 +/- 1.63 0.011% * 3.2844% (0.49 1.00 0.02 0.02) = 0.001% HG3 GLN 30 - QG2 VAL 107 18.04 +/- 0.54 0.004% * 2.7740% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 16.42 +/- 0.37 0.007% * 1.1817% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 21.89 +/- 0.39 0.001% * 6.3830% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 18.85 +/- 0.13 0.003% * 1.5023% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 12 structures by 0.46 A, eliminated. Peak unassigned. Peak 3181 (0.59, 1.09, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.901, support = 0.0198, residual support = 0.165: T QD1 LEU 63 - QG1 VAL 107 4.08 +/- 0.38 53.462% * 27.7914% (0.98 10.00 0.02 0.02) = 82.346% kept T QD2 LEU 63 - QG1 VAL 107 4.89 +/- 0.43 18.100% * 12.7115% (0.45 10.00 0.02 0.02) = 12.752% kept QD2 LEU 115 - QG1 VAL 107 4.62 +/- 0.40 27.593% * 2.6173% (0.92 1.00 0.02 3.64) = 4.002% kept T QD1 LEU 104 - QG1 VAL 107 8.35 +/- 0.17 0.691% * 19.4758% (0.69 10.00 0.02 0.02) = 0.746% T QD1 LEU 73 - QG1 VAL 107 11.86 +/- 0.43 0.087% * 27.7914% (0.98 10.00 0.02 0.02) = 0.135% T QG1 VAL 83 - QG1 VAL 107 13.37 +/- 0.48 0.041% * 7.0698% (0.25 10.00 0.02 0.02) = 0.016% QD2 LEU 80 - QG1 VAL 107 14.49 +/- 0.61 0.026% * 2.5428% (0.90 1.00 0.02 0.02) = 0.004% Distance limit 2.78 A violated in 18 structures by 0.84 A, eliminated. Peak unassigned. Peak 3182 (0.46, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 0.978, residual support = 3.64: QD1 LEU 115 - QG2 VAL 107 3.86 +/- 0.40 99.546% * 97.0092% (0.38 0.98 3.64) = 99.986% kept QG1 VAL 75 - QG2 VAL 107 10.04 +/- 0.77 0.454% * 2.9908% (0.57 0.02 0.02) = 0.014% Distance limit 3.52 A violated in 7 structures by 0.39 A, kept. Peak 3183 (0.70, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 0.02, residual support = 0.02: QD1 LEU 98 - QG2 VAL 107 9.50 +/- 0.54 84.114% * 58.0948% (0.90 0.02 0.02) = 88.010% kept QG2 ILE 19 - QG2 VAL 107 12.62 +/- 0.43 15.886% * 41.9052% (0.65 0.02 0.02) = 11.990% kept Distance limit 3.21 A violated in 20 structures by 6.01 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.1: O T HA VAL 107 - QG2 VAL 107 2.58 +/- 0.06 98.526% * 99.4123% (0.45 10.00 3.63 55.06) = 99.999% kept HA LYS+ 111 - QG2 VAL 107 5.26 +/- 0.25 1.404% * 0.0756% (0.34 1.00 0.02 0.02) = 0.001% HA PRO 52 - QG2 VAL 107 9.29 +/- 0.72 0.051% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 11.00 +/- 0.44 0.017% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 15.93 +/- 0.32 0.002% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 3185 (2.07, 1.09, 63.87 ppm): 10 chemical-shift based assignments, quality = 0.315, support = 0.0198, residual support = 1.7: T HB ILE 119 - QG1 VAL 107 6.48 +/- 0.44 37.247% * 33.0939% (0.25 10.00 0.02 0.02) = 74.740% kept HB VAL 108 - QG1 VAL 107 6.14 +/- 0.17 50.037% * 5.9502% (0.45 1.00 0.02 9.35) = 18.053% kept HG2 PRO 58 - QG1 VAL 107 8.73 +/- 0.37 6.139% * 8.5857% (0.65 1.00 0.02 0.02) = 3.196% kept HB2 PRO 93 - QG1 VAL 107 9.09 +/- 0.25 4.740% * 11.0857% (0.84 1.00 0.02 0.02) = 3.186% kept HG3 PRO 52 - QG1 VAL 107 11.96 +/- 1.11 1.024% * 8.5857% (0.65 1.00 0.02 0.02) = 0.533% HB2 ARG+ 54 - QG1 VAL 107 13.22 +/- 0.47 0.507% * 6.9827% (0.53 1.00 0.02 0.02) = 0.215% HB2 GLN 30 - QG1 VAL 107 16.25 +/- 0.39 0.144% * 3.3094% (0.25 1.00 0.02 0.02) = 0.029% HB2 GLU- 14 - QG1 VAL 107 20.25 +/- 1.23 0.042% * 9.6374% (0.73 1.00 0.02 0.02) = 0.025% HB3 GLU- 100 - QG1 VAL 107 17.01 +/- 0.17 0.109% * 2.6265% (0.20 1.00 0.02 0.02) = 0.017% HG2 MET 11 - QG1 VAL 107 26.19 +/- 2.30 0.010% * 10.1428% (0.76 1.00 0.02 0.02) = 0.006% Distance limit 3.21 A violated in 20 structures by 2.25 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 63.87 ppm): 8 chemical-shift based assignments, quality = 0.899, support = 0.671, residual support = 3.48: HA LEU 115 - QG1 VAL 107 2.26 +/- 0.39 95.704% * 37.1850% (0.90 0.65 3.64) = 93.510% kept HA GLU- 114 - QG1 VAL 107 4.25 +/- 0.53 4.283% * 57.6651% (0.92 0.98 1.25) = 6.490% kept HA ARG+ 54 - QG1 VAL 107 12.13 +/- 0.65 0.007% * 0.4353% (0.34 0.02 0.02) = 0.000% HA1 GLY 101 - QG1 VAL 107 15.17 +/- 0.71 0.002% * 1.2648% (0.99 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 16.38 +/- 0.41 0.001% * 1.2508% (0.98 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 13.35 +/- 0.52 0.003% * 0.3182% (0.25 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 17.69 +/- 0.45 0.001% * 1.1069% (0.87 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 20.08 +/- 0.35 0.000% * 0.7740% (0.61 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3187 (4.50, 1.09, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.1: O T HA VAL 107 - QG1 VAL 107 2.18 +/- 0.06 99.899% * 99.4123% (0.45 10.00 3.63 55.06) = 100.000% kept HA LYS+ 111 - QG1 VAL 107 7.01 +/- 0.28 0.094% * 0.0756% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 107 11.72 +/- 0.69 0.004% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 13.15 +/- 0.45 0.002% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 16.24 +/- 0.31 0.001% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 3188 (7.17, 1.09, 63.87 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 0.621, residual support = 2.74: QD PHE 59 - QG1 VAL 107 3.52 +/- 0.20 99.955% * 86.8582% (0.49 0.62 2.74) = 99.998% kept HH2 TRP 49 - QG1 VAL 107 14.63 +/- 0.97 0.022% * 5.5453% (0.97 0.02 0.02) = 0.001% HE21 GLN 30 - QG1 VAL 107 16.03 +/- 0.59 0.012% * 4.7995% (0.84 0.02 0.02) = 0.001% HD1 TRP 27 - QG1 VAL 107 16.51 +/- 0.29 0.010% * 2.7969% (0.49 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 5 structures by 0.45 A, kept. Peak 3189 (7.02, 1.15, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.95, residual support = 40.8: QD PHE 95 - QG2 VAL 107 2.25 +/- 0.36 99.913% * 99.3322% (0.95 2.95 40.79) = 100.000% kept QE PHE 72 - QG2 VAL 107 8.23 +/- 0.74 0.071% * 0.1245% (0.18 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 107 10.45 +/- 0.43 0.016% * 0.5433% (0.76 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3190 (8.40, 1.15, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 1.05, residual support = 3.64: HN LEU 115 - QG2 VAL 107 3.40 +/- 0.33 96.423% * 97.5568% (0.90 1.05 3.64) = 99.969% kept HN ASP- 113 - QG2 VAL 107 6.19 +/- 0.14 2.933% * 0.5782% (0.28 0.02 0.02) = 0.018% HN PHE 97 - QG2 VAL 107 7.99 +/- 0.14 0.644% * 1.8650% (0.90 0.02 0.75) = 0.013% Distance limit 3.73 A violated in 0 structures by 0.02 A, kept. Peak 3191 (9.15, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 2.97, residual support = 9.35: HN VAL 108 - QG2 VAL 107 3.34 +/- 0.07 99.718% * 99.1884% (0.57 2.97 9.35) = 99.998% kept HN VAL 43 - QG2 VAL 107 8.92 +/- 0.30 0.282% * 0.8116% (0.69 0.02 0.02) = 0.002% Distance limit 3.31 A violated in 0 structures by 0.04 A, kept. Peak 3192 (9.57, 1.09, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.1: HN VAL 107 - QG1 VAL 107 2.97 +/- 0.10 99.991% * 99.4306% (0.99 3.52 55.06) = 100.000% kept HN GLY 51 - QG1 VAL 107 14.28 +/- 0.45 0.009% * 0.5694% (1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3193 (9.18, 1.09, 63.87 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.02: HN VAL 43 - QG1 VAL 107 8.50 +/- 0.34 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.37 A violated in 20 structures by 5.13 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 = 6.19: O HN ALA 110 - HA2 GLY 109 2.98 +/- 0.17 99.941% * 99.1852% (0.99 2.37 6.19) = 100.000% kept HN PHE 45 - HA2 GLY 109 10.39 +/- 0.48 0.059% * 0.8148% (0.97 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 8.99: O HN GLY 109 - HA2 GLY 109 2.35 +/- 0.13 99.987% * 96.3960% (0.53 2.20 8.99) = 100.000% kept HN GLN 90 - HA2 GLY 109 10.88 +/- 0.89 0.012% * 1.5721% (0.95 0.02 0.02) = 0.000% HN ILE 103 - HA2 GLY 109 19.14 +/- 0.41 0.000% * 1.6619% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 20.33 +/- 0.73 0.000% * 0.3700% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 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 2.83 +/- 0.49 99.939% * 99.3590% (0.57 3.76 60.28) = 100.000% kept HN VAL 43 - HB VAL 108 11.20 +/- 0.93 0.061% * 0.6410% (0.69 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.12 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 8.15: HN GLY 109 - QG1 VAL 108 2.32 +/- 0.17 99.877% * 89.7984% (0.14 3.09 8.15) = 99.995% kept HN GLN 90 - QG1 VAL 108 7.69 +/- 0.83 0.118% * 3.7235% (0.87 0.02 0.02) = 0.005% HN ILE 103 - QG1 VAL 108 12.92 +/- 0.37 0.004% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 15.25 +/- 0.41 0.001% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 20.58 +/- 0.51 0.000% * 0.5809% (0.14 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3198 (9.15, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 4.2, residual support = 60.3: HN VAL 108 - QG1 VAL 108 3.62 +/- 0.06 99.845% * 99.4251% (0.57 4.20 60.28) = 99.999% kept HN VAL 43 - QG1 VAL 108 10.67 +/- 0.30 0.155% * 0.5749% (0.69 0.02 0.02) = 0.001% Distance limit 3.99 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 2.58 +/- 0.56 99.856% * 99.3590% (0.57 3.76 60.28) = 99.999% kept HN VAL 43 - QG2 VAL 108 8.89 +/- 0.61 0.144% * 0.6410% (0.69 0.02 0.02) = 0.001% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3200 (8.65, 1.03, 20.80 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 0.02, residual support = 0.02: HN SER 117 - QG2 VAL 108 10.65 +/- 0.71 85.103% * 32.6470% (0.80 0.02 0.02) = 86.088% kept HN SER 82 - QG2 VAL 108 15.22 +/- 0.97 12.093% * 28.0060% (0.69 0.02 0.02) = 10.494% kept HN GLY 16 - QG2 VAL 108 19.14 +/- 0.77 2.804% * 39.3470% (0.97 0.02 0.02) = 3.418% kept Distance limit 4.17 A violated in 20 structures by 6.18 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 15.18 +/- 0.52 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.74 A violated in 20 structures by 11.43 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 = 0.562: HA LYS+ 106 - QG2 VAL 108 4.60 +/- 0.11 100.000% *100.0000% (0.28 0.02 0.56) = 100.000% kept Distance limit 3.89 A violated in 15 structures by 0.71 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.2, residual support = 313.7: O HG2 LYS+ 111 - HB3 LYS+ 111 2.29 +/- 0.03 99.752% * 94.7032% (0.69 1.00 6.20 313.71) = 100.000% kept HB2 LYS+ 112 - HB3 LYS+ 111 6.51 +/- 0.33 0.206% * 0.0779% (0.18 1.00 0.02 24.83) = 0.000% HB3 PRO 93 - HB3 LYS+ 111 9.11 +/- 0.65 0.028% * 0.3563% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 11.87 +/- 0.98 0.006% * 1.1094% (0.25 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 13.40 +/- 0.71 0.003% * 0.4294% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 13.99 +/- 1.47 0.002% * 0.4439% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 16.23 +/- 0.64 0.001% * 0.3716% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 17.57 +/- 0.95 0.001% * 0.4107% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 18.36 +/- 0.70 0.000% * 0.4361% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 22.39 +/- 1.74 0.000% * 0.6021% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 21.40 +/- 0.83 0.000% * 0.3990% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 25.04 +/- 1.06 0.000% * 0.3400% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 22.60 +/- 0.94 0.000% * 0.1829% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 29.79 +/- 0.93 0.000% * 0.1373% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 3204 (1.16, 1.53, 33.52 ppm): 6 chemical-shift based assignments, quality = 0.747, support = 0.0199, residual support = 0.689: QG2 VAL 107 - HB3 LYS+ 111 3.83 +/- 0.68 92.475% * 9.7880% (0.76 1.00 0.02 0.02) = 96.600% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.04 +/- 0.66 6.396% * 3.9531% (0.31 1.00 0.02 24.83) = 2.698% kept QG2 THR 94 - HB3 LYS+ 111 7.94 +/- 0.65 1.070% * 3.5610% (0.28 1.00 0.02 0.02) = 0.406% T HG2 LYS+ 121 - HB3 LYS+ 111 13.82 +/- 0.63 0.038% * 67.3841% (0.53 10.00 0.02 0.02) = 0.271% HG13 ILE 103 - HB3 LYS+ 111 15.89 +/- 1.12 0.016% * 12.7793% (1.00 1.00 0.02 0.02) = 0.022% QB ALA 20 - HB3 LYS+ 111 19.26 +/- 0.76 0.005% * 2.5346% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 3.03 A violated in 10 structures by 0.66 A, eliminated. Peak unassigned. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.62, residual support = 313.7: O HA LYS+ 111 - HB3 LYS+ 111 2.98 +/- 0.09 98.622% * 99.7996% (0.97 6.62 313.71) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 6.30 +/- 0.70 1.315% * 0.0482% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 10.46 +/- 1.09 0.063% * 0.1522% (0.49 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3206 (7.57, 1.53, 33.52 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.17, residual support = 313.7: O HN LYS+ 111 - HB3 LYS+ 111 2.34 +/- 0.29 99.932% * 98.7830% (0.73 5.17 313.71) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.45 +/- 0.55 0.065% * 0.1794% (0.34 0.02 2.30) = 0.000% HN LEU 63 - HB3 LYS+ 111 13.93 +/- 0.49 0.003% * 0.1311% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 20.85 +/- 0.75 0.000% * 0.3818% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 31.86 +/- 1.45 0.000% * 0.5247% (1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 A, kept. Peak 3207 (7.58, 2.02, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 7.06, residual support = 313.7: O HN LYS+ 111 - HB2 LYS+ 111 3.43 +/- 0.29 99.017% * 98.7849% (1.00 7.06 313.71) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 9.93 +/- 0.62 0.175% * 0.2343% (0.84 0.02 2.30) = 0.000% HE21 GLN 32 - HG3 GLN 30 9.79 +/- 1.31 0.309% * 0.0409% (0.15 0.02 1.78) = 0.000% HN LEU 63 - HB2 LYS+ 111 14.53 +/- 0.50 0.020% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 GLN 30 8.71 +/- 0.72 0.459% * 0.0087% (0.03 0.02 7.13) = 0.000% HN ALA 84 - HG3 GLN 30 16.06 +/- 0.76 0.011% * 0.0563% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 22.33 +/- 0.45 0.001% * 0.2799% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 17.58 +/- 0.82 0.006% * 0.0409% (0.15 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 22.28 +/- 0.74 0.001% * 0.0471% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 24.69 +/- 0.60 0.001% * 0.0563% (0.20 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 33.28 +/- 1.17 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 26.87 +/- 0.50 0.000% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 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 = 313.7: HN LYS+ 111 - HG2 LYS+ 111 3.77 +/- 0.24 99.565% * 94.2755% (0.18 6.52 313.71) = 99.997% kept HN ILE 56 - HG2 LYS+ 111 10.62 +/- 0.66 0.269% * 0.8042% (0.49 0.02 2.30) = 0.002% QE PHE 60 - HG2 LYS+ 111 11.41 +/- 0.52 0.140% * 0.5099% (0.31 0.02 0.02) = 0.001% HN LEU 63 - HG2 LYS+ 111 16.03 +/- 0.47 0.019% * 1.0020% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 20.79 +/- 1.08 0.004% * 1.4816% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 26.30 +/- 0.86 0.001% * 1.6375% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 21.12 +/- 0.87 0.003% * 0.2893% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.07 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.55, residual support = 313.7: HN LYS+ 111 - HG3 LYS+ 111 3.25 +/- 0.30 99.429% * 98.0229% (0.65 6.55 313.71) = 99.998% kept HN ILE 56 - HG3 LYS+ 111 9.26 +/- 0.73 0.311% * 0.4462% (0.97 0.02 2.30) = 0.001% HN LEU 63 - HG3 LYS+ 111 15.61 +/- 0.47 0.010% * 0.4613% (1.00 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 11.02 +/- 0.72 0.085% * 0.0477% (0.10 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 74 12.03 +/- 0.87 0.050% * 0.0493% (0.11 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 12.09 +/- 0.85 0.044% * 0.0320% (0.07 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 13.40 +/- 0.48 0.023% * 0.0280% (0.06 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 12.90 +/- 0.46 0.029% * 0.0185% (0.04 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 21.01 +/- 0.79 0.001% * 0.2991% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 14.85 +/- 0.71 0.013% * 0.0320% (0.07 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 21.10 +/- 0.87 0.001% * 0.1735% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 26.30 +/- 0.65 0.000% * 0.2618% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 20.47 +/- 1.16 0.002% * 0.0123% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 33.30 +/- 1.26 0.000% * 0.1153% (0.25 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.66, residual support = 27.6: HN VAL 75 - HG2 LYS+ 74 3.11 +/- 0.42 99.732% * 92.7345% (0.09 5.66 27.56) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.70 +/- 0.84 0.262% * 0.4055% (0.11 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.56 +/- 0.47 0.004% * 3.0655% (0.80 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.33 +/- 0.75 0.002% * 3.7945% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.758, support = 0.823, residual support = 2.48: T HB2 LEU 115 - HA LYS+ 112 2.99 +/- 0.45 91.740% * 80.4476% (0.76 10.00 0.75 2.24) = 98.897% kept HB2 LYS+ 111 - HA LYS+ 112 5.21 +/- 0.20 4.460% * 18.2706% (0.18 1.00 7.43 24.83) = 1.092% kept QB GLU- 114 - HA LYS+ 112 5.67 +/- 0.42 2.666% * 0.2038% (0.73 1.00 0.02 0.02) = 0.007% HG3 PRO 58 - HA LYS+ 112 6.95 +/- 0.72 1.119% * 0.2248% (0.80 1.00 0.02 0.02) = 0.003% HG2 PRO 68 - HA LYS+ 112 20.10 +/- 1.88 0.002% * 0.2435% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LYS+ 112 16.97 +/- 1.04 0.003% * 0.1054% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 15.92 +/- 0.55 0.006% * 0.0492% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 20.88 +/- 0.51 0.001% * 0.2248% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 18.91 +/- 0.93 0.002% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 21.78 +/- 0.70 0.001% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 30.95 +/- 0.47 0.000% * 0.1054% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 1 structures by 0.04 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 3.07 +/- 0.18 99.956% * 99.7143% (0.84 10.00 1.82 8.57) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 13.54 +/- 0.47 0.014% * 0.1211% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 12.46 +/- 0.42 0.024% * 0.0365% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 16.58 +/- 1.08 0.005% * 0.0743% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 23.93 +/- 0.63 0.000% * 0.0539% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.05 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.71, residual support = 3.07: QD PHE 55 - HA LYS+ 112 3.70 +/- 0.21 96.910% * 96.9383% (0.95 1.71 3.07) = 99.978% kept QE PHE 95 - HA LYS+ 112 6.72 +/- 0.38 3.071% * 0.6802% (0.57 0.02 0.02) = 0.022% HN LEU 67 - HA LYS+ 112 16.16 +/- 0.46 0.015% * 0.2378% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HA LYS+ 112 21.99 +/- 0.56 0.002% * 1.1776% (0.98 0.02 0.02) = 0.000% HN THR 23 - HA LYS+ 112 25.17 +/- 0.59 0.001% * 0.6321% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 112 25.82 +/- 0.61 0.001% * 0.3340% (0.28 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.16 A, kept. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.73, residual support = 234.7: O HN LYS+ 112 - HA LYS+ 112 2.77 +/- 0.04 99.990% * 99.0303% (0.92 5.73 234.65) = 100.000% kept HN MET 92 - HA LYS+ 112 14.16 +/- 0.91 0.006% * 0.1040% (0.28 0.02 0.02) = 0.000% HN THR 46 - HA LYS+ 112 16.14 +/- 0.31 0.003% * 0.1678% (0.45 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 18.93 +/- 0.29 0.001% * 0.3246% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 34.83 +/- 3.38 0.000% * 0.3734% (1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 3215 (8.51, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.24, residual support = 234.7: HN LYS+ 112 - HG2 LYS+ 112 3.57 +/- 0.53 99.990% * 98.9796% (0.41 6.24 234.65) = 100.000% kept HN VAL 75 - HG2 LYS+ 112 17.98 +/- 1.43 0.007% * 0.2382% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG2 LYS+ 112 21.13 +/- 1.20 0.003% * 0.5898% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 35.14 +/- 4.26 0.000% * 0.1924% (0.25 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.09 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.61, support = 0.0198, residual support = 0.0198: HN PHE 59 - HG2 LYS+ 112 6.76 +/- 1.58 75.777% * 17.7173% (0.53 0.02 0.02) = 68.457% kept QE PHE 59 - HG2 LYS+ 112 8.83 +/- 0.97 16.214% * 30.2011% (0.90 0.02 0.02) = 24.969% kept QD PHE 60 - HG2 LYS+ 112 9.89 +/- 1.36 7.464% * 15.0977% (0.45 0.02 0.02) = 5.746% kept HN LYS+ 66 - HG2 LYS+ 112 15.72 +/- 1.35 0.518% * 31.0863% (0.92 0.02 0.02) = 0.820% HN LYS+ 81 - HG2 LYS+ 112 26.65 +/- 1.49 0.026% * 5.8976% (0.18 0.02 0.02) = 0.008% Distance limit 3.96 A violated in 20 structures by 2.44 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 = 234.7: O T QE LYS+ 112 - HG2 LYS+ 112 2.55 +/- 0.49 99.974% * 93.9398% (0.20 10.00 4.62 234.65) = 99.999% kept T HB3 ASP- 62 - HG2 LYS+ 112 10.51 +/- 1.31 0.023% * 4.7049% (0.99 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HG2 LYS+ 112 19.43 +/- 1.44 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 17.13 +/- 1.17 0.001% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 25.82 +/- 1.15 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 32.02 +/- 1.31 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 32.69 +/- 2.58 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 234.7: O T QE LYS+ 112 - HG3 LYS+ 112 2.64 +/- 0.39 99.972% * 93.9398% (0.20 10.00 4.34 234.65) = 99.999% kept T HB3 ASP- 62 - HG3 LYS+ 112 10.88 +/- 0.74 0.025% * 4.7049% (0.99 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HG3 LYS+ 112 19.91 +/- 0.68 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 17.47 +/- 0.84 0.002% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 26.22 +/- 0.87 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 32.45 +/- 0.81 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 33.17 +/- 1.72 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3219 (7.36, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.31, support = 0.0198, residual support = 0.0198: QE PHE 95 - HG3 LYS+ 112 8.47 +/- 0.79 97.329% * 6.9459% (0.28 0.02 0.02) = 92.646% kept HD1 TRP 49 - HG3 LYS+ 112 19.15 +/- 2.07 0.999% * 24.1093% (0.97 0.02 0.02) = 3.299% kept HN LEU 67 - HG3 LYS+ 112 17.66 +/- 0.68 1.275% * 17.1603% (0.69 0.02 0.02) = 2.998% kept HD2 HIS 22 - HG3 LYS+ 112 23.61 +/- 1.88 0.242% * 24.9820% (1.00 0.02 0.02) = 0.829% HN THR 23 - HG3 LYS+ 112 26.32 +/- 1.05 0.115% * 7.7106% (0.31 0.02 0.02) = 0.121% HD21 ASN 35 - HG3 LYS+ 112 31.40 +/- 1.49 0.041% * 19.0919% (0.76 0.02 0.02) = 0.107% Distance limit 4.10 A violated in 20 structures by 4.34 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.93, residual support = 234.7: HN LYS+ 112 - HG3 LYS+ 112 3.62 +/- 0.13 99.991% * 98.9270% (0.41 5.93 234.65) = 100.000% kept HN VAL 75 - HG3 LYS+ 112 18.36 +/- 1.02 0.006% * 0.2505% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 112 21.35 +/- 1.07 0.003% * 0.6202% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 35.42 +/- 3.96 0.000% * 0.2023% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.16 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.65, residual support = 234.7: O QE LYS+ 112 - HD2 LYS+ 112 2.43 +/- 0.13 99.978% * 78.2555% (0.20 1.00 3.65 234.65) = 99.999% kept HB3 ASP- 62 - HD2 LYS+ 112 10.27 +/- 0.90 0.021% * 2.1491% (0.99 1.00 0.02 0.02) = 0.001% T HG3 MET 96 - HD2 LYS+ 112 21.00 +/- 0.79 0.000% * 14.8938% (0.69 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 19.06 +/- 0.62 0.000% * 0.4291% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 27.72 +/- 0.75 0.000% * 1.8111% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 33.26 +/- 0.97 0.000% * 1.4894% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 33.48 +/- 2.07 0.000% * 0.9721% (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 3222 (0.36, 1.11, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.7, residual support = 234.7: O HG2 LYS+ 112 - HD3 LYS+ 112 2.65 +/- 0.20 99.992% * 99.2484% (0.85 5.70 234.65) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 14.07 +/- 0.97 0.005% * 0.3846% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 15.65 +/- 0.49 0.003% * 0.3670% (0.89 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3223 (2.45, 1.11, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.187, support = 3.3, residual support = 234.7: O QE LYS+ 112 - HD3 LYS+ 112 2.35 +/- 0.14 99.980% * 89.4571% (0.19 3.30 234.65) = 99.999% kept HB3 ASP- 62 - HD3 LYS+ 112 10.11 +/- 1.32 0.019% * 2.7167% (0.94 0.02 0.02) = 0.001% HG3 MET 96 - HD3 LYS+ 112 20.49 +/- 1.05 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 18.95 +/- 0.60 0.000% * 0.5424% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 27.39 +/- 0.89 0.000% * 2.2894% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 33.10 +/- 1.17 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 33.14 +/- 2.51 0.000% * 1.2288% (0.42 0.02 0.02) = 0.000% Distance limit 3.81 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 = 234.7: O T HG2 LYS+ 112 - QE LYS+ 112 2.55 +/- 0.49 99.844% * 99.5374% (0.75 10.00 4.62 234.65) = 100.000% kept T HG2 LYS+ 112 - HB3 ASP- 62 10.51 +/- 1.31 0.023% * 0.2037% (0.15 10.00 0.02 0.02) = 0.000% QG1 VAL 42 - QE LYS+ 112 11.15 +/- 0.56 0.023% * 0.1100% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 8.88 +/- 0.49 0.097% * 0.0225% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 47 - QE LYS+ 112 12.89 +/- 0.65 0.010% * 0.1050% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 16.37 +/- 0.50 0.003% * 0.0215% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 3.65 +/- 0.21 96.166% * 88.7757% (0.44 1.45 8.57) = 99.987% kept QG2 VAL 18 - HB3 ASP- 62 7.15 +/- 0.46 1.976% * 0.1952% (0.07 0.02 0.02) = 0.005% QD1 ILE 56 - HB3 ASP- 62 7.58 +/- 0.49 1.366% * 0.2498% (0.09 0.02 0.02) = 0.004% QG2 VAL 18 - QE LYS+ 112 10.35 +/- 0.73 0.208% * 0.9541% (0.34 0.02 0.02) = 0.002% QG2 THR 46 - QE LYS+ 112 12.37 +/- 0.70 0.067% * 0.7163% (0.26 0.02 0.02) = 0.001% QD2 LEU 73 - QE LYS+ 112 14.80 +/- 1.13 0.024% * 1.8583% (0.67 0.02 0.02) = 0.001% QG1 VAL 43 - QE LYS+ 112 14.73 +/- 0.43 0.023% * 1.5013% (0.54 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 12.37 +/- 0.49 0.068% * 0.3802% (0.14 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 17.57 +/- 0.50 0.008% * 1.9384% (0.70 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 13.96 +/- 0.51 0.032% * 0.3072% (0.11 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 15.78 +/- 0.48 0.015% * 0.3966% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 13.38 +/- 0.41 0.041% * 0.1465% (0.05 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 21.87 +/- 0.81 0.002% * 2.1423% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 20.29 +/- 0.93 0.003% * 0.4383% (0.16 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.12 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 4.33, residual support = 234.1: O T HG3 LYS+ 112 - QE LYS+ 112 2.64 +/- 0.39 94.913% * 95.4337% (0.81 10.00 4.34 234.65) = 99.775% kept HG LEU 63 - HB3 ASP- 62 4.94 +/- 0.89 4.933% * 4.1433% (0.15 1.00 4.57 42.54) = 0.225% HG LEU 63 - QE LYS+ 112 8.91 +/- 1.25 0.090% * 0.0887% (0.75 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 10.88 +/- 0.74 0.024% * 0.1953% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 10.84 +/- 0.46 0.028% * 0.0247% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 16.37 +/- 0.77 0.002% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QE LYS+ 112 21.73 +/- 0.41 0.000% * 0.0756% (0.64 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 14.11 +/- 0.58 0.006% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 15.65 +/- 0.78 0.003% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 22.07 +/- 0.43 0.000% * 0.0155% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 3227 (1.14, 2.43, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.486, support = 0.0199, residual support = 0.0199: T QG2 VAL 107 - QE LYS+ 112 6.21 +/- 0.33 19.264% * 59.7816% (0.51 10.00 0.02 0.02) = 84.722% kept HG13 ILE 119 - QE LYS+ 112 6.52 +/- 0.95 19.783% * 6.3761% (0.54 1.00 0.02 0.02) = 9.279% kept HG13 ILE 119 - HB3 ASP- 62 5.18 +/- 1.14 58.298% * 1.3045% (0.11 1.00 0.02 0.02) = 5.595% kept QG2 VAL 107 - HB3 ASP- 62 8.93 +/- 0.58 2.009% * 1.2231% (0.10 1.00 0.02 0.02) = 0.181% HG2 LYS+ 121 - QE LYS+ 112 13.43 +/- 0.86 0.189% * 8.2327% (0.70 1.00 0.02 0.02) = 0.114% QB ALA 20 - QE LYS+ 112 15.50 +/- 0.64 0.081% * 9.8344% (0.83 1.00 0.02 0.02) = 0.058% QB ALA 20 - HB3 ASP- 62 13.96 +/- 0.50 0.146% * 2.0121% (0.17 1.00 0.02 0.02) = 0.022% HG2 LYS+ 121 - HB3 ASP- 62 13.61 +/- 1.11 0.152% * 1.6844% (0.14 1.00 0.02 0.02) = 0.019% HG13 ILE 103 - QE LYS+ 112 17.98 +/- 0.57 0.033% * 1.9506% (0.17 1.00 0.02 0.02) = 0.005% HB3 LEU 31 - QE LYS+ 112 23.11 +/- 0.95 0.007% * 5.9782% (0.51 1.00 0.02 0.02) = 0.003% HB3 LEU 31 - HB3 ASP- 62 21.41 +/- 1.03 0.011% * 1.2231% (0.10 1.00 0.02 0.02) = 0.001% HG13 ILE 103 - HB3 ASP- 62 18.43 +/- 0.72 0.026% * 0.3991% (0.03 1.00 0.02 0.02) = 0.001% Distance limit 3.04 A violated in 18 structures by 1.51 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.724, support = 0.853, residual support = 3.07: QD PHE 55 - QE LYS+ 112 3.21 +/- 0.67 94.902% * 88.3626% (0.72 0.85 3.07) = 99.924% kept QE PHE 95 - QE LYS+ 112 6.75 +/- 0.49 2.188% * 2.3400% (0.82 0.02 0.02) = 0.061% QE PHE 95 - HB3 ASP- 62 6.67 +/- 0.55 1.739% * 0.4788% (0.17 0.02 0.02) = 0.010% HN LEU 67 - HB3 ASP- 62 7.45 +/- 0.42 0.983% * 0.3160% (0.11 0.02 0.02) = 0.004% QD PHE 55 - HB3 ASP- 62 9.97 +/- 0.85 0.137% * 0.4237% (0.15 0.02 0.02) = 0.001% HN LEU 67 - QE LYS+ 112 13.51 +/- 0.98 0.030% * 1.5443% (0.54 0.02 0.02) = 0.001% HE3 TRP 27 - QE LYS+ 112 20.08 +/- 0.72 0.003% * 1.9116% (0.67 0.02 0.02) = 0.000% HD1 TRP 49 - QE LYS+ 112 17.79 +/- 1.90 0.006% * 0.7368% (0.26 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 22.57 +/- 0.74 0.001% * 2.3039% (0.81 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 18.98 +/- 0.51 0.003% * 0.3911% (0.14 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 20.11 +/- 1.48 0.003% * 0.4724% (0.17 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 22.06 +/- 0.48 0.001% * 0.4714% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 19.28 +/- 1.11 0.003% * 0.0967% (0.03 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 22.84 +/- 1.93 0.001% * 0.1508% (0.05 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.05 A, kept. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.21, residual support = 20.1: HN GLU- 114 - QB ASP- 113 2.49 +/- 0.16 98.197% * 97.9596% (0.84 3.21 20.10) = 99.987% kept HN GLN 116 - QB ASP- 113 5.05 +/- 0.24 1.504% * 0.7154% (0.98 0.02 1.50) = 0.011% HN THR 118 - QB ASP- 113 6.66 +/- 0.28 0.292% * 0.5845% (0.80 0.02 0.02) = 0.002% HN PHE 60 - QB ASP- 113 12.17 +/- 0.26 0.008% * 0.4132% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 20.95 +/- 0.67 0.000% * 0.3272% (0.45 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3231 (8.43, 2.68, 39.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.19, residual support = 13.6: O HN ASP- 113 - QB ASP- 113 2.10 +/- 0.14 99.999% * 99.8882% (0.98 3.19 13.58) = 100.000% kept HN MET 92 - QB ASP- 113 14.48 +/- 1.45 0.001% * 0.1118% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.0199, residual support = 0.0199: T QG1 ILE 56 - HA ASP- 113 8.86 +/- 0.27 98.431% * 39.4133% (0.41 10.00 0.02 0.02) = 99.347% kept T HB3 LYS+ 99 - HA ASP- 113 22.17 +/- 0.78 0.416% * 50.4393% (0.53 10.00 0.02 0.02) = 0.537% HB ILE 89 - HA ASP- 113 22.26 +/- 0.42 0.402% * 8.8499% (0.92 1.00 0.02 0.02) = 0.091% HB VAL 43 - HA ASP- 113 20.01 +/- 0.37 0.752% * 1.2975% (0.14 1.00 0.02 0.02) = 0.025% Distance limit 3.56 A violated in 20 structures by 5.30 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.757, support = 4.16, residual support = 47.0: O HN GLU- 114 - HA GLU- 114 2.80 +/- 0.03 54.369% * 24.8676% (0.84 3.57 38.29) = 73.080% kept O HN GLN 116 - HA LEU 115 3.62 +/- 0.03 11.692% * 28.4960% (0.45 7.57 104.46) = 18.009% kept HN GLN 116 - HA GLU- 114 4.65 +/- 0.26 2.758% * 25.1698% (0.98 3.08 0.48) = 3.752% kept HN THR 118 - HA GLU- 114 4.01 +/- 0.45 8.287% * 5.0426% (0.80 0.75 0.35) = 2.259% kept HN THR 118 - HA LEU 115 3.31 +/- 0.22 21.265% * 1.5353% (0.37 0.50 0.11) = 1.765% kept HN GLU- 114 - HA LEU 115 5.14 +/- 0.11 1.434% * 14.6414% (0.38 4.56 16.49) = 1.135% kept HN PHE 60 - HA LEU 115 7.33 +/- 0.47 0.185% * 0.0435% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 11.93 +/- 0.43 0.009% * 0.0945% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.02 +/- 0.74 0.002% * 0.0344% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 19.72 +/- 0.85 0.000% * 0.0748% (0.45 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 3234 (8.40, 4.14, 59.59 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 7.19, residual support = 181.4: O HN LEU 115 - HA LEU 115 2.82 +/- 0.02 78.773% * 43.0748% (0.41 7.93 232.46) = 76.343% kept O HN LEU 115 - HA GLU- 114 3.58 +/- 0.03 18.616% * 56.4737% (0.90 4.79 16.49) = 23.653% kept HN ASP- 113 - HA GLU- 114 5.16 +/- 0.13 2.133% * 0.0732% (0.28 0.02 20.10) = 0.004% HN ASP- 113 - HA LEU 115 6.69 +/- 0.13 0.444% * 0.0337% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 10.85 +/- 0.44 0.025% * 0.1086% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 12.89 +/- 0.61 0.009% * 0.2360% (0.90 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3235 (8.17, 2.00, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 3.57, residual support = 38.3: O HN GLU- 114 - QB GLU- 114 2.22 +/- 0.15 97.915% * 98.1614% (0.81 3.57 38.29) = 99.988% kept HN THR 118 - QB GLU- 114 4.92 +/- 0.49 1.412% * 0.5267% (0.77 0.02 0.35) = 0.008% HN GLN 116 - QB GLU- 114 5.20 +/- 0.25 0.658% * 0.6447% (0.95 0.02 0.48) = 0.004% HN PHE 60 - QB GLU- 114 10.27 +/- 0.77 0.014% * 0.3724% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 17.36 +/- 1.03 0.001% * 0.2949% (0.43 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.846, support = 4.67, residual support = 16.6: HN LEU 115 - QB GLU- 114 3.24 +/- 0.32 85.990% * 82.3227% (0.87 4.72 16.49) = 96.701% kept HN ASP- 113 - QB GLU- 114 4.53 +/- 0.29 13.937% * 17.3283% (0.27 3.20 20.10) = 3.299% kept HN PHE 97 - QB GLU- 114 10.65 +/- 0.78 0.073% * 0.3489% (0.87 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.06 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 4.37, residual support = 36.2: HN GLU- 114 - QG GLU- 114 2.66 +/- 0.34 91.026% * 45.7610% (0.83 4.44 38.29) = 94.339% kept HN GLN 116 - QG GLU- 114 4.81 +/- 0.77 4.721% * 45.0411% (0.98 3.72 0.48) = 4.816% kept HN THR 118 - QG GLU- 114 4.81 +/- 0.53 4.167% * 8.9475% (0.80 0.91 0.35) = 0.844% HN PHE 60 - QG GLU- 114 9.16 +/- 1.13 0.084% * 0.1397% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 16.60 +/- 0.78 0.002% * 0.1106% (0.45 0.02 0.02) = 0.000% Distance limit 3.36 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 = 5.34, residual support = 16.5: HN LEU 115 - QG GLU- 114 2.62 +/- 0.92 99.896% * 98.4199% (0.45 5.34 16.49) = 100.000% kept HN PHE 97 - QG GLU- 114 10.17 +/- 0.38 0.103% * 0.3689% (0.45 0.02 0.02) = 0.000% HN ASN 35 - QG GLU- 114 22.46 +/- 0.67 0.001% * 0.4329% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 29.70 +/- 2.26 0.000% * 0.7783% (0.94 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.07 A, kept. Peak 3239 (1.10, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 0.628, residual support = 1.25: QG1 VAL 107 - QG GLU- 114 2.58 +/- 0.59 99.587% * 92.7505% (0.98 0.63 1.25) = 99.993% kept HD3 LYS+ 112 - QG GLU- 114 7.81 +/- 0.62 0.221% * 2.5173% (0.83 0.02 0.02) = 0.006% HG13 ILE 119 - QG GLU- 114 7.67 +/- 1.71 0.189% * 0.6710% (0.22 0.02 0.02) = 0.001% QG1 VAL 24 - QG GLU- 114 18.76 +/- 1.26 0.001% * 2.7820% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 20.15 +/- 0.84 0.001% * 0.7515% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 19.48 +/- 0.47 0.001% * 0.5278% (0.17 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 1 structures by 0.10 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.02, residual support = 1.25: T QG2 VAL 107 - QB GLU- 114 3.27 +/- 0.56 99.204% * 64.8717% (0.59 10.00 0.02 1.25) = 99.911% kept HG13 ILE 119 - QB GLU- 114 8.36 +/- 0.80 0.562% * 6.9190% (0.62 1.00 0.02 0.02) = 0.060% HG2 LYS+ 121 - QB GLU- 114 9.76 +/- 0.70 0.193% * 8.9337% (0.81 1.00 0.02 0.02) = 0.027% HG13 ILE 103 - QB GLU- 114 12.77 +/- 0.77 0.034% * 2.1166% (0.19 1.00 0.02 0.02) = 0.001% QB ALA 20 - QB GLU- 114 17.64 +/- 0.99 0.005% * 10.6718% (0.96 1.00 0.02 0.02) = 0.001% HB3 LEU 31 - QB GLU- 114 20.87 +/- 1.04 0.002% * 6.4872% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 12 structures by 0.46 A, eliminated. Peak unassigned. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.43, residual support = 232.5: O T HA LEU 115 - HB3 LEU 115 2.36 +/- 0.28 99.348% * 97.8960% (0.92 10.00 6.43 232.46) = 99.998% kept T HA GLU- 114 - HB3 LEU 115 6.36 +/- 0.27 0.452% * 0.4755% (0.45 10.00 0.02 16.49) = 0.002% T HA ARG+ 54 - HB3 LEU 115 11.19 +/- 0.67 0.011% * 0.8858% (0.84 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 40 7.34 +/- 0.31 0.154% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 15.38 +/- 0.70 0.002% * 0.1149% (0.11 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 10.85 +/- 1.62 0.016% * 0.0075% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 16.90 +/- 0.57 0.001% * 0.0770% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 12.77 +/- 1.66 0.007% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 18.43 +/- 0.82 0.001% * 0.0558% (0.05 10.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 14.52 +/- 0.52 0.002% * 0.0118% (0.11 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 22.84 +/- 1.37 0.000% * 0.1039% (0.10 10.00 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 17.69 +/- 0.77 0.001% * 0.0218% (0.02 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 21.77 +/- 1.35 0.000% * 0.0849% (0.80 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 12.92 +/- 0.16 0.005% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 23.36 +/- 1.35 0.000% * 0.1003% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 22.22 +/- 1.66 0.000% * 0.0643% (0.61 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 22.70 +/- 1.45 0.000% * 0.0327% (0.31 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 25.08 +/- 1.28 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 28.10 +/- 1.32 0.000% * 0.0236% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 23.98 +/- 0.82 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3244 (0.44, 1.46, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.17, residual support = 232.5: O T QD1 LEU 115 - HB3 LEU 115 2.48 +/- 0.20 99.990% * 99.7570% (0.87 10.00 6.17 232.46) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 14.03 +/- 1.17 0.004% * 0.1127% (0.98 1.00 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 15.16 +/- 0.61 0.002% * 0.1170% (0.10 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.25 +/- 1.01 0.004% * 0.0132% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 3245 (0.57, 1.46, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 7.37, residual support = 232.4: O T QD2 LEU 115 - HB3 LEU 115 2.47 +/- 0.37 93.064% * 98.9032% (0.45 10.00 7.37 232.46) = 99.993% kept QD1 LEU 63 - HB3 LEU 115 5.08 +/- 0.84 2.377% * 0.1766% (0.80 1.00 0.02 0.02) = 0.005% QD2 LEU 63 - HB3 LEU 115 6.24 +/- 0.94 1.109% * 0.2036% (0.92 1.00 0.02 0.02) = 0.002% QD1 LEU 104 - HB3 LEU 40 5.11 +/- 0.65 2.592% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 40 7.91 +/- 1.15 0.153% * 0.0239% (0.11 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.47 +/- 0.33 0.374% * 0.0097% (0.04 1.00 0.02 20.34) = 0.000% QD1 LEU 63 - HB3 LEU 40 8.58 +/- 0.75 0.073% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 7.37 +/- 0.47 0.196% * 0.0058% (0.03 1.00 0.02 9.94) = 0.000% QD1 LEU 73 - HB3 LEU 40 9.31 +/- 0.73 0.040% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 115 15.35 +/- 1.18 0.003% * 0.1766% (0.80 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 14.20 +/- 0.91 0.003% * 0.1160% (0.05 10.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 13.17 +/- 0.70 0.006% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 15.09 +/- 1.06 0.003% * 0.0828% (0.38 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 14.11 +/- 0.98 0.004% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 18.31 +/- 1.03 0.001% * 0.0907% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 18.29 +/- 1.71 0.001% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 16.20 +/- 0.88 0.002% * 0.0106% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 16.88 +/- 1.36 0.001% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.96, support = 7.84, residual support = 97.3: HN GLN 116 - HB3 LEU 115 3.78 +/- 0.65 41.994% * 63.0187% (0.98 8.27 104.46) = 92.667% kept HN THR 118 - HB3 LEU 115 5.25 +/- 0.21 7.140% * 14.3941% (0.80 2.31 0.11) = 3.599% kept HN GLU- 114 - HB3 LEU 115 5.79 +/- 0.43 3.608% * 21.7053% (0.84 3.34 16.49) = 2.743% kept HN LEU 71 - HB3 LEU 40 3.88 +/- 1.06 41.821% * 0.6661% (0.05 1.63 0.02) = 0.976% HN PHE 60 - HB3 LEU 115 5.92 +/- 0.97 5.398% * 0.0880% (0.57 0.02 0.02) = 0.017% HN LEU 71 - HB3 LEU 115 16.43 +/- 1.34 0.009% * 0.0697% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 15.42 +/- 0.77 0.012% * 0.0146% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 14.76 +/- 0.88 0.013% * 0.0103% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 18.30 +/- 0.74 0.004% * 0.0179% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 20.05 +/- 0.74 0.002% * 0.0152% (0.10 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.03 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.5, residual support = 232.5: O HN LEU 115 - HB3 LEU 115 3.27 +/- 0.32 98.148% * 99.5800% (0.90 7.50 232.46) = 99.998% kept HN ASP- 113 - HB3 LEU 115 6.55 +/- 0.71 1.553% * 0.0823% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB3 LEU 115 11.98 +/- 1.12 0.056% * 0.2656% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.13 +/- 0.23 0.237% * 0.0312% (0.11 0.02 1.45) = 0.000% HN LEU 115 - HB3 LEU 40 18.11 +/- 0.69 0.004% * 0.0312% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 21.97 +/- 0.69 0.001% * 0.0097% (0.03 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.22 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 2.99 +/- 0.45 99.942% * 99.6055% (0.69 10.00 0.75 2.24) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 12.30 +/- 0.50 0.032% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 12.74 +/- 0.58 0.026% * 0.0765% (0.20 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 23.63 +/- 1.15 0.001% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.03 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.947, support = 0.02, residual support = 0.0846: QE PHE 95 - HB2 LEU 115 4.61 +/- 0.63 68.160% * 20.5627% (0.98 0.02 0.02) = 70.776% kept QD PHE 55 - HB2 LEU 115 5.50 +/- 0.70 31.724% * 18.1970% (0.87 0.02 0.24) = 29.152% kept HN LEU 67 - HB2 LEU 115 14.27 +/- 0.64 0.074% * 13.5708% (0.65 0.02 0.02) = 0.051% HE3 TRP 27 - HB2 LEU 115 19.51 +/- 0.79 0.011% * 16.7979% (0.80 0.02 0.02) = 0.009% HD1 TRP 49 - HB2 LEU 115 18.88 +/- 1.97 0.019% * 6.4748% (0.31 0.02 0.02) = 0.006% HN THR 23 - HB2 LEU 115 23.12 +/- 0.69 0.004% * 20.2453% (0.97 0.02 0.02) = 0.004% HD2 HIS 22 - HB2 LEU 115 21.02 +/- 1.73 0.008% * 4.1515% (0.20 0.02 0.02) = 0.002% Distance limit 3.55 A violated in 10 structures by 0.67 A, eliminated. Peak unassigned. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.774, support = 7.31, residual support = 99.7: HN GLN 116 - HB2 LEU 115 3.54 +/- 0.17 75.720% * 76.0986% (0.80 7.52 104.46) = 94.656% kept HN GLU- 114 - HB2 LEU 115 4.55 +/- 0.21 16.936% * 16.9567% (0.34 3.93 16.49) = 4.718% kept HN THR 118 - HB2 LEU 115 5.49 +/- 0.15 5.716% * 6.6022% (0.98 0.53 0.11) = 0.620% HN PHE 60 - HB2 LEU 115 6.86 +/- 0.44 1.627% * 0.2477% (0.98 0.02 0.02) = 0.007% HN GLU- 15 - HB2 LEU 115 22.88 +/- 0.99 0.001% * 0.0948% (0.38 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 1 structures by 0.21 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.36, residual support = 232.5: O HN LEU 115 - HB2 LEU 115 2.18 +/- 0.18 99.472% * 99.6451% (0.90 7.36 232.46) = 100.000% kept HN ASP- 113 - HB2 LEU 115 5.29 +/- 0.35 0.525% * 0.0840% (0.28 0.02 0.02) = 0.000% HN PHE 97 - HB2 LEU 115 12.51 +/- 0.58 0.004% * 0.2709% (0.90 0.02 0.02) = 0.000% Distance limit 3.01 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 = 0.602, support = 5.72, residual support = 73.0: O HN GLN 116 - HA LEU 115 3.62 +/- 0.03 11.683% * 54.9439% (0.82 7.57 104.46) = 58.342% kept O HN GLU- 114 - HA GLU- 114 2.80 +/- 0.03 54.327% * 6.0374% (0.19 3.57 38.29) = 29.811% kept HN THR 118 - HA LEU 115 3.31 +/- 0.22 21.249% * 2.9603% (0.67 0.50 0.11) = 5.717% kept HN GLU- 114 - HA LEU 115 5.14 +/- 0.11 1.433% * 28.2305% (0.70 4.56 16.49) = 3.676% kept HN GLN 116 - HA GLU- 114 4.65 +/- 0.26 2.756% * 6.1108% (0.22 3.08 0.48) = 1.531% kept HN THR 118 - HA GLU- 114 4.01 +/- 0.45 8.281% * 1.2243% (0.18 0.75 0.35) = 0.921% HN PHE 60 - HA LEU 115 7.33 +/- 0.47 0.185% * 0.0838% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 8.72 +/- 0.73 0.066% * 0.0470% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 13.49 +/- 0.58 0.005% * 0.0814% (0.46 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 14.23 +/- 0.70 0.003% * 0.0694% (0.39 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 11.93 +/- 0.43 0.009% * 0.0229% (0.13 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.02 +/- 0.74 0.002% * 0.0664% (0.37 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 16.13 +/- 0.54 0.002% * 0.0665% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 21.20 +/- 0.93 0.000% * 0.0372% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 19.72 +/- 0.85 0.000% * 0.0182% (0.10 0.02 0.02) = 0.000% Distance limit 3.33 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 = 7.81, residual support = 224.3: O HN LEU 115 - HA LEU 115 2.82 +/- 0.02 78.759% * 85.2837% (0.75 7.93 232.46) = 96.244% kept O HN LEU 115 - HA GLU- 114 3.58 +/- 0.03 18.612% * 14.0790% (0.20 4.79 16.49) = 3.755% kept HN ASP- 113 - HA GLU- 114 5.16 +/- 0.13 2.133% * 0.0182% (0.06 0.02 20.10) = 0.001% HN ASP- 113 - HA LEU 115 6.69 +/- 0.13 0.444% * 0.0667% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 10.85 +/- 0.44 0.025% * 0.2151% (0.75 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 12.79 +/- 0.58 0.009% * 0.1206% (0.42 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 12.89 +/- 0.61 0.009% * 0.0588% (0.20 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 13.43 +/- 0.55 0.007% * 0.0374% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 18.92 +/- 0.89 0.001% * 0.1206% (0.42 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3254 (8.40, 1.48, 26.92 ppm): 6 chemical-shift based assignments, quality = 0.778, support = 7.55, residual support = 232.4: HN LEU 115 - HG LEU 115 3.39 +/- 0.82 93.907% * 99.4484% (0.78 7.55 232.46) = 99.994% kept HN ASP- 113 - HG LEU 115 5.71 +/- 1.29 4.145% * 0.0816% (0.24 0.02 0.02) = 0.004% HN PHE 97 - HG LEU 40 7.28 +/- 0.61 1.868% * 0.0894% (0.26 0.02 1.45) = 0.002% HN PHE 97 - HG LEU 115 13.66 +/- 0.92 0.065% * 0.2633% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 16.73 +/- 0.52 0.011% * 0.0894% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 20.59 +/- 0.47 0.003% * 0.0277% (0.08 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 4 structures by 0.25 A, kept. Peak 3255 (6.91, 0.43, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 LEU 115 9.98 +/- 0.52 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.72 A violated in 20 structures by 6.26 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.94, support = 0.29, residual support = 0.238: QD PHE 55 - QD1 LEU 115 3.09 +/- 0.66 73.465% * 84.5066% (0.95 0.29 0.24) = 98.551% kept QE PHE 95 - QD1 LEU 115 4.02 +/- 0.64 26.506% * 3.4420% (0.57 0.02 0.02) = 1.448% kept HN LEU 67 - QD1 LEU 115 11.45 +/- 0.52 0.024% * 1.2032% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - QD1 LEU 115 16.52 +/- 0.51 0.003% * 5.9593% (0.98 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 19.09 +/- 0.60 0.001% * 3.1986% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 20.25 +/- 0.72 0.001% * 1.6904% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 1.81, residual support = 10.5: QD PHE 59 - QD1 LEU 115 3.18 +/- 0.45 99.969% * 96.8939% (0.95 1.81 10.49) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 14.02 +/- 1.34 0.024% * 0.9447% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 17.32 +/- 0.86 0.005% * 1.0915% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 19.11 +/- 0.37 0.003% * 1.0699% (0.95 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.08 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.0199, residual support = 0.0199: QD PHE 95 - QD2 LEU 115 5.99 +/- 0.39 99.152% * 75.7271% (0.84 0.02 0.02) = 99.727% kept HN ALA 47 - QD2 LEU 115 13.35 +/- 0.33 0.848% * 24.2729% (0.27 0.02 0.02) = 0.273% Distance limit 3.34 A violated in 20 structures by 2.66 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.906, support = 1.27, residual support = 10.5: QE PHE 59 - QD2 LEU 115 4.05 +/- 0.46 28.650% * 79.2822% (0.89 1.78 10.49) = 62.289% kept HN PHE 59 - QD2 LEU 115 3.45 +/- 0.62 70.529% * 19.4928% (0.93 0.42 10.49) = 37.701% kept HN HIS 122 - QD2 LEU 115 7.58 +/- 0.44 0.632% * 0.4318% (0.43 0.02 0.02) = 0.007% HN LYS+ 66 - QD2 LEU 115 9.20 +/- 0.74 0.186% * 0.4318% (0.43 0.02 0.02) = 0.002% HH2 TRP 87 - QD2 LEU 115 18.19 +/- 0.62 0.003% * 0.3615% (0.36 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 4 structures by 0.40 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 14.8: T QD1 ILE 119 - HA GLN 116 2.99 +/- 0.38 99.854% * 99.5742% (0.61 10.00 4.00 14.77) = 100.000% kept QD1 LEU 67 - HA GLN 116 10.95 +/- 2.04 0.084% * 0.0560% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.98 +/- 0.50 0.029% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 14.12 +/- 0.71 0.011% * 0.0616% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 14.22 +/- 0.45 0.011% * 0.0409% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 14.87 +/- 0.40 0.008% * 0.0507% (0.31 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 20.63 +/- 0.92 0.001% * 0.1553% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 17.78 +/- 0.65 0.003% * 0.0288% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.04 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 104.5: QD2 LEU 115 - HA GLN 116 2.14 +/- 0.32 99.699% * 98.5642% (0.92 6.31 104.46) = 99.999% kept QD1 LEU 63 - HA GLN 116 7.01 +/- 0.34 0.126% * 0.3318% (0.98 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLN 116 6.88 +/- 0.72 0.172% * 0.1518% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLN 116 13.75 +/- 0.35 0.002% * 0.2325% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 18.10 +/- 0.58 0.000% * 0.3318% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 21.90 +/- 0.69 0.000% * 0.3036% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 21.22 +/- 0.74 0.000% * 0.0844% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 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 = 2.81, residual support = 14.8: HN ILE 119 - HA GLN 116 3.33 +/- 0.14 99.997% * 97.4601% (0.57 2.81 14.77) = 100.000% kept HN CYS 21 - HA GLN 116 21.86 +/- 0.53 0.001% * 1.1840% (0.97 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 23.12 +/- 0.43 0.001% * 0.4185% (0.34 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 26.62 +/- 0.80 0.000% * 0.6946% (0.57 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 26.68 +/- 0.82 0.000% * 0.2428% (0.20 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.976, support = 6.93, residual support = 120.6: O HN GLN 116 - HA GLN 116 2.73 +/- 0.03 93.314% * 73.4557% (0.98 7.02 123.42) = 97.681% kept HN THR 118 - HA GLN 116 4.32 +/- 0.20 6.220% * 26.1496% (0.80 3.06 0.02) = 2.318% kept HN GLU- 114 - HA GLN 116 6.86 +/- 0.22 0.380% * 0.1782% (0.84 0.02 0.48) = 0.001% HN PHE 60 - HA GLN 116 8.83 +/- 0.42 0.085% * 0.1208% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 18.13 +/- 0.78 0.001% * 0.0957% (0.45 0.02 0.02) = 0.000% Distance limit 3.33 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 2.88 +/- 0.53 99.710% * 66.5564% (0.49 1.00 0.75 1.50) = 99.975% kept T HA PRO 58 - HB2 GLN 116 11.38 +/- 0.87 0.057% * 14.9903% (0.41 10.00 0.02 0.02) = 0.013% HA ILE 56 - HB2 GLN 116 8.96 +/- 0.58 0.211% * 3.5189% (0.97 1.00 0.02 0.02) = 0.011% HA LEU 123 - HB2 GLN 116 13.12 +/- 0.40 0.020% * 3.6382% (1.00 1.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 GLN 116 22.15 +/- 0.50 0.001% * 3.0456% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 GLN 116 21.54 +/- 0.65 0.001% * 2.0644% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 24.06 +/- 0.87 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 28.44 +/- 0.82 0.000% * 3.4492% (0.95 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 29.84 +/- 1.62 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 104.5: QD2 LEU 115 - HB2 GLN 116 3.44 +/- 0.52 99.127% * 97.5378% (0.45 7.03 104.46) = 99.995% kept QD2 LEU 63 - HB2 GLN 116 9.03 +/- 0.73 0.402% * 0.5712% (0.92 0.02 0.02) = 0.002% QD1 LEU 63 - HB2 GLN 116 8.89 +/- 0.37 0.436% * 0.4955% (0.80 0.02 0.02) = 0.002% QD1 LEU 104 - HB2 GLN 116 15.23 +/- 0.35 0.018% * 0.1378% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 19.80 +/- 0.62 0.003% * 0.4955% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 19.13 +/- 0.51 0.004% * 0.2322% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 18.01 +/- 0.79 0.007% * 0.1378% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 23.03 +/- 0.74 0.001% * 0.2544% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 23.03 +/- 1.50 0.001% * 0.1378% (0.22 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.04 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 104.5: QD2 LEU 115 - HG2 GLN 116 2.59 +/- 0.69 99.502% * 98.7971% (1.00 7.00 104.46) = 99.999% kept QD1 LEU 63 - HG2 GLN 116 8.36 +/- 0.50 0.176% * 0.2357% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HG2 GLN 116 8.46 +/- 0.67 0.309% * 0.0704% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HG2 GLN 116 15.41 +/- 0.60 0.011% * 0.2531% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 19.24 +/- 0.52 0.002% * 0.2357% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 22.68 +/- 0.76 0.001% * 0.2816% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 22.13 +/- 0.92 0.001% * 0.1265% (0.45 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 2 structures by 0.07 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.41, residual support = 123.4: O HE21 GLN 116 - HG2 GLN 116 2.28 +/- 0.22 99.654% * 98.5101% (0.65 4.41 123.42) = 99.999% kept HN ALA 120 - HG2 GLN 116 6.50 +/- 0.73 0.329% * 0.1918% (0.28 0.02 0.02) = 0.001% HN ALA 57 - HG2 GLN 116 10.18 +/- 1.20 0.017% * 0.5010% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 26.11 +/- 1.69 0.000% * 0.6763% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 29.75 +/- 1.44 0.000% * 0.1208% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.794, support = 7.28, residual support = 122.4: HN GLN 116 - HG2 GLN 116 3.13 +/- 0.37 94.804% * 83.0690% (0.80 7.34 123.42) = 99.174% kept HN THR 118 - HG2 GLN 116 6.01 +/- 0.55 3.980% * 16.4515% (0.98 1.19 0.02) = 0.825% HN GLU- 114 - HG2 GLN 116 6.83 +/- 0.64 1.087% * 0.0964% (0.34 0.02 0.48) = 0.001% HN PHE 60 - HG2 GLN 116 9.53 +/- 0.85 0.128% * 0.2771% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HG2 GLN 116 24.09 +/- 1.17 0.001% * 0.1061% (0.38 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.528, support = 0.0199, residual support = 0.0199: QD PHE 55 - HB2 GLN 116 7.65 +/- 0.61 74.508% * 6.8436% (0.34 0.02 0.02) = 56.356% kept QE PHE 95 - HB2 GLN 116 9.29 +/- 0.40 24.180% * 15.3326% (0.76 0.02 0.02) = 40.975% kept HN LEU 67 - HB2 GLN 116 15.77 +/- 0.71 1.033% * 20.0629% (1.00 0.02 0.02) = 2.290% kept HD1 TRP 49 - HB2 GLN 116 23.78 +/- 1.93 0.100% * 16.7579% (0.84 0.02 0.02) = 0.185% HD2 HIS 22 - HB2 GLN 116 25.98 +/- 1.65 0.053% * 13.7814% (0.69 0.02 0.02) = 0.081% HN THR 23 - HB2 GLN 116 28.23 +/- 0.64 0.030% * 16.0651% (0.80 0.02 0.02) = 0.054% HE3 TRP 27 - HB2 GLN 116 24.41 +/- 0.62 0.074% * 5.5782% (0.28 0.02 0.02) = 0.045% HD21 ASN 35 - HB2 GLN 116 30.02 +/- 1.47 0.023% * 5.5782% (0.28 0.02 0.02) = 0.014% Distance limit 3.66 A violated in 20 structures by 3.61 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 123.4: O HN GLN 116 - HB2 GLN 116 2.12 +/- 0.08 98.841% * 99.2962% (0.98 7.63 123.42) = 99.997% kept HN GLU- 114 - HB2 GLN 116 5.12 +/- 0.41 0.576% * 0.2218% (0.84 0.02 0.48) = 0.001% HN THR 118 - HB2 GLN 116 5.06 +/- 0.19 0.576% * 0.2126% (0.80 0.02 0.02) = 0.001% HN PHE 60 - HB2 GLN 116 10.69 +/- 0.60 0.007% * 0.1503% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 20.61 +/- 0.77 0.000% * 0.1190% (0.45 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 3271 (8.67, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.9, residual support = 27.5: HN SER 117 - HB2 GLN 116 2.92 +/- 0.25 99.999% * 99.5613% (0.98 4.90 27.50) = 100.000% kept HN GLY 16 - HB2 GLN 116 22.05 +/- 0.91 0.001% * 0.3464% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 29.96 +/- 0.64 0.000% * 0.0923% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.9, residual support = 27.5: O HN SER 117 - HA GLN 116 3.63 +/- 0.01 99.995% * 99.5613% (0.98 4.90 27.50) = 100.000% kept HN GLY 16 - HA GLN 116 19.29 +/- 0.87 0.005% * 0.3464% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 29.06 +/- 0.69 0.000% * 0.0923% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3273 (1.48, 4.24, 61.69 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 1.85, residual support = 5.58: T QB ALA 120 - HA SER 117 3.16 +/- 0.10 89.932% * 99.2016% (0.92 10.00 1.85 5.58) = 99.997% kept HD2 LYS+ 121 - HA SER 117 5.11 +/- 1.23 9.143% * 0.0204% (0.18 1.00 0.02 0.02) = 0.002% HG LEU 115 - HA SER 117 7.55 +/- 0.58 0.554% * 0.1074% (0.92 1.00 0.02 2.24) = 0.001% HB3 LEU 115 - HA SER 117 8.04 +/- 0.33 0.347% * 0.0437% (0.38 1.00 0.02 2.24) = 0.000% HG LEU 67 - HA SER 117 15.29 +/- 2.86 0.011% * 0.0566% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 17.47 +/- 0.90 0.003% * 0.1163% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 16.41 +/- 0.81 0.005% * 0.0437% (0.38 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 23.61 +/- 0.55 0.001% * 0.3234% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 17.45 +/- 1.19 0.004% * 0.0259% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 21.29 +/- 0.65 0.001% * 0.0612% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.09 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.422, support = 1.45, residual support = 14.1: HN ALA 120 - HA SER 117 3.63 +/- 0.11 88.036% * 17.1238% (0.28 1.04 5.58) = 61.017% kept HE21 GLN 116 - HA SER 117 5.90 +/- 1.24 11.943% * 80.6415% (0.65 2.10 27.50) = 38.982% kept HN ALA 57 - HA SER 117 14.72 +/- 0.67 0.020% * 0.8625% (0.73 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 26.98 +/- 1.74 0.001% * 1.1642% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 28.27 +/- 1.63 0.000% * 0.2080% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.02 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.53, residual support = 16.7: O HN SER 117 - HA SER 117 2.77 +/- 0.03 99.999% * 99.4641% (0.57 3.53 16.72) = 100.000% kept HN GLY 16 - HA SER 117 21.82 +/- 0.76 0.000% * 0.3391% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 25.47 +/- 0.55 0.000% * 0.1967% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.0194, residual support = 0.0194: HN LYS+ 81 - QB SER 85 6.64 +/- 0.26 70.153% * 3.4992% (0.12 0.02 0.02) = 54.326% kept QD PHE 55 - QB SER 117 10.18 +/- 0.54 5.684% * 14.4446% (0.49 0.02 0.02) = 18.168% kept QE PHE 95 - QB SER 117 9.20 +/- 0.26 10.192% * 4.5788% (0.15 0.02 0.02) = 10.327% kept QD PHE 60 - QB SER 117 11.55 +/- 0.30 2.583% * 12.2000% (0.41 0.02 0.02) = 6.975% kept HN LYS+ 81 - QB SER 48 11.01 +/- 1.42 4.513% * 5.8981% (0.20 0.02 0.02) = 5.891% kept HE3 TRP 27 - QB SER 85 12.21 +/- 1.05 2.222% * 2.5923% (0.09 0.02 0.02) = 1.275% kept QD PHE 60 - QB SER 48 12.88 +/- 0.53 1.383% * 3.1728% (0.11 0.02 0.02) = 0.971% QD PHE 55 - QB SER 48 13.87 +/- 0.73 0.916% * 3.7566% (0.13 0.02 0.02) = 0.761% HE3 TRP 27 - QB SER 48 15.58 +/- 1.22 0.490% * 4.3694% (0.15 0.02 0.02) = 0.473% QE PHE 95 - QB SER 48 13.48 +/- 0.63 1.070% * 1.1908% (0.04 0.02 0.02) = 0.282% HE3 TRP 27 - QB SER 117 21.42 +/- 0.60 0.064% * 16.8009% (0.57 0.02 0.02) = 0.239% QD PHE 60 - QB SER 85 16.29 +/- 0.46 0.323% * 1.8824% (0.06 0.02 0.02) = 0.135% HN LYS+ 81 - QB SER 117 26.34 +/- 0.43 0.018% * 22.6789% (0.76 0.02 0.02) = 0.091% QE PHE 95 - QB SER 85 16.35 +/- 0.37 0.315% * 0.7065% (0.02 0.02 0.02) = 0.049% QD PHE 55 - QB SER 85 20.93 +/- 0.91 0.074% * 2.2287% (0.08 0.02 0.02) = 0.036% Distance limit 3.74 A violated in 20 structures by 2.57 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.64, residual support = 35.2: O T QG2 THR 118 - HB THR 118 2.16 +/- 0.01 100.000% *100.0000% (0.98 10.00 3.64 35.24) = 100.000% kept Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 3281 (1.10, 3.88, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.936, support = 0.973, residual support = 4.56: QG1 VAL 107 - HB THR 118 2.24 +/- 0.31 95.752% * 40.7765% (0.98 0.75 2.64) = 94.209% kept HG13 ILE 119 - HB THR 118 4.48 +/- 1.04 4.225% * 56.8019% (0.22 4.60 35.75) = 5.791% kept HD3 LYS+ 112 - HB THR 118 9.50 +/- 1.00 0.022% * 0.9266% (0.84 0.02 0.02) = 0.000% QG1 VAL 24 - HB THR 118 20.88 +/- 1.65 0.000% * 1.0241% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 20.46 +/- 1.07 0.000% * 0.2766% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 21.46 +/- 0.39 0.000% * 0.1943% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3282 (7.24, 3.88, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.456, support = 1.75, residual support = 5.32: QE PHE 59 - HB THR 118 2.73 +/- 0.57 98.742% * 39.1832% (0.45 1.76 5.36) = 98.448% kept HN HIS 122 - HB THR 118 6.34 +/- 0.29 1.029% * 59.1239% (0.92 1.29 2.95) = 1.548% kept HN PHE 59 - HB THR 118 8.19 +/- 0.25 0.228% * 0.8305% (0.84 0.02 5.36) = 0.005% HH2 TRP 87 - HB THR 118 18.26 +/- 0.57 0.002% * 0.8624% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3283 (8.18, 3.88, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.86, residual support = 35.2: O HN THR 118 - HB THR 118 2.25 +/- 0.10 98.817% * 98.6970% (0.98 3.86 35.24) = 99.995% kept HN GLN 116 - HB THR 118 4.91 +/- 0.15 0.948% * 0.4178% (0.80 0.02 0.02) = 0.004% HN GLU- 114 - HB THR 118 6.44 +/- 0.35 0.195% * 0.1780% (0.34 0.02 0.35) = 0.000% HN PHE 60 - HB THR 118 8.40 +/- 0.25 0.039% * 0.5114% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 22.06 +/- 0.77 0.000% * 0.1958% (0.38 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3284 (0.26, 3.69, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.138, support = 3.52, residual support = 35.2: O T QG2 THR 118 - HA THR 118 2.50 +/- 0.08 100.000% *100.0000% (0.14 10.00 3.52 35.24) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 3285 (0.95, 3.69, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 0.0199, residual support = 35.6: T QG2 ILE 119 - HA THR 118 6.00 +/- 0.16 91.354% * 82.9340% (0.87 10.00 0.02 35.75) = 99.666% kept QD1 ILE 103 - HA THR 118 11.53 +/- 0.61 1.944% * 7.1780% (0.75 1.00 0.02 0.02) = 0.184% QG2 ILE 103 - HA THR 118 9.46 +/- 0.49 6.316% * 1.5050% (0.16 1.00 0.02 0.02) = 0.125% QD2 LEU 71 - HA THR 118 15.89 +/- 0.59 0.277% * 6.2402% (0.65 1.00 0.02 0.02) = 0.023% HG3 LYS+ 74 - HA THR 118 18.56 +/- 0.74 0.109% * 2.1428% (0.22 1.00 0.02 0.02) = 0.003% Distance limit 3.08 A violated in 20 structures by 2.92 A, eliminated. Peak unassigned. Peak 3286 (1.10, 3.69, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.696, support = 0.02, residual support = 11.5: QG1 VAL 107 - HA THR 118 4.15 +/- 0.27 85.941% * 18.1875% (0.88 1.00 0.02 2.64) = 73.107% kept T HG13 ILE 119 - HA THR 118 5.94 +/- 0.81 13.838% * 41.3096% (0.20 10.00 0.02 35.75) = 26.737% kept HD3 LYS+ 112 - HA THR 118 11.60 +/- 1.04 0.208% * 15.4983% (0.75 1.00 0.02 0.02) = 0.151% QG1 VAL 24 - HA THR 118 22.23 +/- 1.81 0.004% * 17.1283% (0.83 1.00 0.02 0.02) = 0.003% HB3 LEU 31 - HA THR 118 20.95 +/- 1.26 0.005% * 4.6267% (0.22 1.00 0.02 0.02) = 0.001% QG2 VAL 24 - HA THR 118 22.63 +/- 0.52 0.003% * 3.2495% (0.16 1.00 0.02 0.02) = 0.001% Distance limit 3.36 A violated in 12 structures by 0.68 A, eliminated. Peak unassigned. Peak 3287 (1.50, 3.69, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 2.39, residual support = 9.56: HD2 LYS+ 121 - HA THR 118 2.36 +/- 0.58 82.341% * 31.1632% (0.89 1.00 2.32 9.56) = 68.300% kept T HB3 LYS+ 121 - HA THR 118 3.35 +/- 0.22 17.603% * 67.6554% (0.22 10.00 2.54 9.56) = 31.699% kept QD LYS+ 66 - HA THR 118 11.14 +/- 1.18 0.013% * 0.1970% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA THR 118 9.76 +/- 0.58 0.025% * 0.0475% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 118 11.22 +/- 0.56 0.011% * 0.0677% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 15.98 +/- 1.05 0.001% * 0.2713% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 13.25 +/- 0.84 0.004% * 0.0604% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 18.29 +/- 0.64 0.001% * 0.2266% (0.75 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 20.44 +/- 0.60 0.000% * 0.2689% (0.89 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 16.83 +/- 0.88 0.001% * 0.0419% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 3288 (2.05, 3.69, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.684, support = 0.02, residual support = 35.7: T HB ILE 119 - HA THR 118 5.67 +/- 0.11 97.061% * 57.0728% (0.69 10.00 0.02 35.75) = 99.765% kept HB VAL 108 - HA THR 118 11.80 +/- 0.37 1.224% * 7.0645% (0.85 1.00 0.02 0.02) = 0.156% HB2 PRO 93 - HA THR 118 15.37 +/- 0.38 0.247% * 7.0645% (0.85 1.00 0.02 0.02) = 0.031% HG2 PRO 58 - HA THR 118 12.27 +/- 0.39 0.962% * 1.3079% (0.16 1.00 0.02 0.02) = 0.023% HB2 ARG+ 54 - HA THR 118 19.18 +/- 0.59 0.066% * 7.3202% (0.88 1.00 0.02 0.02) = 0.009% HB3 PRO 68 - HA THR 118 16.62 +/- 1.85 0.236% * 1.1523% (0.14 1.00 0.02 0.02) = 0.005% HB3 GLU- 100 - HA THR 118 19.99 +/- 0.65 0.051% * 5.1298% (0.62 1.00 0.02 0.02) = 0.005% HB2 GLN 30 - HA THR 118 21.39 +/- 0.78 0.034% * 5.7073% (0.69 1.00 0.02 0.02) = 0.004% HG3 PRO 52 - HA THR 118 18.59 +/- 1.12 0.083% * 1.3079% (0.16 1.00 0.02 0.02) = 0.002% HG3 GLN 30 - HA THR 118 23.73 +/- 0.73 0.018% * 3.3482% (0.40 1.00 0.02 0.02) = 0.001% HB2 GLU- 14 - HA THR 118 25.13 +/- 1.41 0.014% * 1.6626% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA THR 118 31.93 +/- 2.44 0.003% * 1.8622% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 20 structures by 1.95 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.401, support = 0.02, residual support = 35.7: T HG12 ILE 119 - HA THR 118 5.95 +/- 0.18 98.800% * 44.9828% (0.40 10.00 0.02 35.75) = 99.756% kept HB2 ASP- 44 - HA THR 118 14.36 +/- 0.79 0.538% * 9.4912% (0.85 1.00 0.02 0.02) = 0.115% HB3 PHE 72 - HA THR 118 14.86 +/- 0.77 0.431% * 8.7032% (0.78 1.00 0.02 0.02) = 0.084% QG GLU- 15 - HA THR 118 18.97 +/- 1.24 0.102% * 9.9446% (0.89 1.00 0.02 0.02) = 0.023% QG GLN 90 - HA THR 118 20.36 +/- 0.79 0.066% * 8.0341% (0.72 1.00 0.02 0.02) = 0.012% QG GLU- 14 - HA THR 118 22.55 +/- 1.72 0.042% * 9.2620% (0.83 1.00 0.02 0.02) = 0.009% QB MET 11 - HA THR 118 28.66 +/- 2.38 0.009% * 8.0341% (0.72 1.00 0.02 0.02) = 0.002% HB2 GLU- 29 - HA THR 118 27.20 +/- 1.05 0.011% * 1.5481% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 20 structures by 2.22 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.13, residual support = 35.2: O T HB THR 118 - HA THR 118 3.05 +/- 0.01 99.931% * 99.8099% (0.72 10.00 3.13 35.24) = 100.000% kept HA PHE 60 - HA THR 118 10.45 +/- 0.32 0.064% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 19.20 +/- 0.56 0.002% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 18.63 +/- 0.88 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 21.96 +/- 0.77 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 24.26 +/- 1.08 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.20 A, kept. Peak 3291 (7.19, 3.69, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.847, support = 0.02, residual support = 5.35: QD PHE 59 - HA THR 118 6.49 +/- 0.24 99.791% * 25.6201% (0.85 0.02 5.36) = 99.797% kept HE21 GLN 30 - HA THR 118 21.20 +/- 1.18 0.088% * 26.1376% (0.87 0.02 0.02) = 0.089% HH2 TRP 49 - HA THR 118 22.35 +/- 1.24 0.067% * 22.6222% (0.75 0.02 0.02) = 0.059% HD1 TRP 27 - HA THR 118 22.89 +/- 0.88 0.055% * 25.6201% (0.85 0.02 0.02) = 0.055% Distance limit 3.38 A violated in 20 structures by 3.12 A, eliminated. Peak unassigned. Peak 3292 (7.48, 3.69, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.471, support = 0.02, residual support = 0.02: HN LEU 123 - HA THR 118 6.55 +/- 0.17 99.871% * 43.4534% (0.47 0.02 0.02) = 99.922% kept HZ2 TRP 49 - HA THR 118 23.31 +/- 1.69 0.054% * 40.2018% (0.44 0.02 0.02) = 0.050% HE21 GLN 17 - HA THR 118 21.93 +/- 0.90 0.075% * 16.3448% (0.18 0.02 0.02) = 0.028% Distance limit 3.76 A violated in 20 structures by 2.80 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 6.0, residual support = 35.8: O HN ILE 119 - HA THR 118 3.55 +/- 0.03 99.993% * 98.7964% (0.51 6.00 35.75) = 100.000% kept HN CYS 21 - HA THR 118 21.42 +/- 0.63 0.002% * 0.5611% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HA THR 118 20.73 +/- 0.52 0.003% * 0.1983% (0.31 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 23.52 +/- 0.88 0.001% * 0.3292% (0.51 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 22.91 +/- 0.85 0.001% * 0.1151% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.13 A, kept. Peak 3294 (8.20, 3.69, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.74, residual support = 35.2: O HN THR 118 - HA THR 118 2.85 +/- 0.03 99.428% * 98.1675% (0.51 3.74 35.24) = 99.998% kept HN GLN 116 - HA THR 118 6.80 +/- 0.08 0.541% * 0.2861% (0.28 0.02 0.02) = 0.002% HN PHE 60 - HA THR 118 10.97 +/- 0.15 0.031% * 0.7423% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 23.06 +/- 0.81 0.000% * 0.8041% (0.78 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3295 (3.70, 3.88, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.38, support = 3.19, residual support = 35.3: O T HA THR 118 - HB THR 118 3.05 +/- 0.01 91.074% * 73.8829% (0.38 10.00 3.13 35.24) = 96.746% kept HA ILE 119 - HB THR 118 4.52 +/- 0.12 8.807% * 25.6974% (0.53 1.00 4.96 35.75) = 3.254% kept HD3 PRO 58 - HB THR 118 9.81 +/- 0.29 0.084% * 0.0958% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 11.68 +/- 0.60 0.032% * 0.0304% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 18.80 +/- 0.33 0.002% * 0.1504% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 19.52 +/- 0.47 0.001% * 0.0547% (0.28 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 21.61 +/- 0.87 0.001% * 0.0883% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.26 A, kept. Peak 3296 (1.11, 0.24, 62.25 ppm): 6 chemical-shift based assignments, quality = 0.512, support = 2.11, residual support = 3.81: QG1 VAL 107 - QG2 THR 118 1.87 +/- 0.20 98.841% * 23.9157% (0.51 2.00 2.64) = 96.481% kept HG13 ILE 119 - QG2 THR 118 4.39 +/- 0.82 1.151% * 74.8969% (0.62 5.16 35.75) = 3.519% kept HD3 LYS+ 112 - QG2 THR 118 9.81 +/- 0.86 0.007% * 0.4077% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 THR 118 15.28 +/- 0.96 0.000% * 0.3067% (0.65 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 16.41 +/- 1.48 0.000% * 0.3788% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 14.12 +/- 0.58 0.001% * 0.0940% (0.20 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3297 (1.88, 0.24, 62.25 ppm): 13 chemical-shift based assignments, quality = 0.247, support = 1.48, residual support = 5.47: T HB3 ASP- 105 - QG2 THR 118 3.46 +/- 0.15 94.852% * 79.8752% (0.25 10.00 1.50 5.53) = 98.999% kept QB LYS+ 106 - QG2 THR 118 5.81 +/- 0.25 4.330% * 17.6416% (0.51 1.00 1.63 2.39) = 0.998% HB ILE 56 - QG2 THR 118 8.95 +/- 0.30 0.327% * 0.3623% (0.85 1.00 0.02 0.02) = 0.002% HB3 PRO 58 - QG2 THR 118 10.76 +/- 0.19 0.109% * 0.2631% (0.62 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 THR 118 12.17 +/- 0.67 0.054% * 0.3323% (0.78 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 THR 118 10.13 +/- 0.39 0.155% * 0.0853% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 12.32 +/- 1.99 0.117% * 0.0758% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 THR 118 15.92 +/- 0.54 0.010% * 0.3697% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 16.12 +/- 0.49 0.010% * 0.3822% (0.89 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 15.70 +/- 0.49 0.011% * 0.1438% (0.34 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 14.97 +/- 0.52 0.015% * 0.0955% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 17.41 +/- 0.42 0.006% * 0.1717% (0.40 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 19.00 +/- 0.51 0.004% * 0.2015% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.13 A, kept. Peak 3298 (2.25, 0.24, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.516, support = 1.6, residual support = 6.36: T HB2 ASP- 105 - QG2 THR 118 2.80 +/- 0.30 94.907% * 64.3255% (0.51 10.00 1.50 5.53) = 97.262% kept HG12 ILE 119 - QG2 THR 118 4.81 +/- 0.36 4.915% * 34.9716% (0.80 1.00 5.15 35.75) = 2.738% kept HB2 ASP- 44 - QG2 THR 118 9.38 +/- 0.66 0.083% * 0.0569% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 THR 118 10.14 +/- 0.78 0.061% * 0.0737% (0.44 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 13.18 +/- 0.79 0.011% * 0.1398% (0.83 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 15.11 +/- 0.59 0.005% * 0.0858% (0.51 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 14.23 +/- 1.03 0.007% * 0.0421% (0.25 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 14.32 +/- 0.47 0.006% * 0.0421% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 17.12 +/- 1.47 0.003% * 0.0623% (0.37 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 20.26 +/- 0.88 0.001% * 0.1485% (0.88 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 17.16 +/- 0.65 0.002% * 0.0517% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3299 (3.70, 0.24, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.355, support = 3.67, residual support = 35.3: O T HA THR 118 - QG2 THR 118 2.50 +/- 0.08 90.053% * 41.5367% (0.34 10.00 3.52 35.24) = 86.662% kept T HA ILE 119 - QG2 THR 118 3.68 +/- 0.20 9.887% * 58.2274% (0.47 10.00 4.68 35.75) = 13.338% kept HD3 PRO 58 - QG2 THR 118 9.14 +/- 0.16 0.039% * 0.0539% (0.44 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 10.47 +/- 0.44 0.018% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 14.86 +/- 0.33 0.002% * 0.0846% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 15.48 +/- 0.43 0.002% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 18.62 +/- 0.76 0.001% * 0.0496% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.89, 0.24, 62.25 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.64, residual support = 35.2: O T HB THR 118 - QG2 THR 118 2.16 +/- 0.01 99.856% * 99.8099% (0.72 10.00 3.64 35.24) = 100.000% kept HA PHE 60 - QG2 THR 118 6.51 +/- 0.33 0.140% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 13.87 +/- 0.48 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 13.84 +/- 0.64 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 16.70 +/- 0.52 0.000% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 18.64 +/- 0.91 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 3301 (6.83, 0.24, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 0.982, residual support = 2.95: HD2 HIS 122 - QG2 THR 118 2.94 +/- 0.29 99.749% * 96.4932% (0.90 0.98 2.95) = 99.996% kept HE22 GLN 116 - QG2 THR 118 8.83 +/- 0.49 0.162% * 1.9611% (0.89 0.02 0.02) = 0.003% QD PHE 45 - QG2 THR 118 9.87 +/- 0.46 0.086% * 0.7377% (0.34 0.02 0.02) = 0.001% HE22 GLN 17 - QG2 THR 118 17.28 +/- 0.78 0.003% * 0.8080% (0.37 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.11 A, kept. Peak 3302 (7.19, 0.24, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 0.02, residual support = 5.36: QD PHE 59 - QG2 THR 118 3.95 +/- 0.14 99.929% * 25.6201% (0.85 0.02 5.36) = 99.931% kept HE21 GLN 30 - QG2 THR 118 15.33 +/- 0.92 0.032% * 26.1376% (0.87 0.02 0.02) = 0.033% HD1 TRP 27 - QG2 THR 118 16.61 +/- 0.66 0.020% * 25.6201% (0.85 0.02 0.02) = 0.020% HH2 TRP 49 - QG2 THR 118 16.81 +/- 1.04 0.019% * 22.6222% (0.75 0.02 0.02) = 0.017% Distance limit 3.35 A violated in 8 structures by 0.60 A, eliminated. Peak unassigned. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.68, residual support = 35.8: T QG2 THR 118 - HA ILE 119 3.68 +/- 0.20 100.000% *100.0000% (0.57 10.00 4.68 35.75) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.11 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.485, support = 0.0198, residual support = 24.5: QB ALA 120 - HA ILE 119 5.00 +/- 0.01 48.805% * 9.2332% (0.45 0.02 48.83) = 46.627% kept HD2 LYS+ 121 - HA ILE 119 5.78 +/- 0.77 25.951% * 12.4912% (0.61 0.02 0.56) = 33.541% kept HG LEU 115 - HA ILE 119 6.74 +/- 0.99 13.470% * 9.2332% (0.45 0.02 11.76) = 12.869% kept QD LYS+ 66 - HA ILE 119 7.08 +/- 1.26 11.052% * 5.1353% (0.25 0.02 0.02) = 5.873% kept HG2 LYS+ 65 - HA ILE 119 11.50 +/- 1.10 0.393% * 14.1465% (0.69 0.02 0.02) = 0.576% HB3 LEU 40 - HA ILE 119 12.37 +/- 0.90 0.261% * 14.1465% (0.69 0.02 0.02) = 0.382% HB2 LYS+ 74 - HA ILE 119 15.92 +/- 0.70 0.051% * 19.8751% (0.97 0.02 0.02) = 0.104% QG2 THR 26 - HA ILE 119 18.92 +/- 0.67 0.018% * 15.7389% (0.76 0.02 0.02) = 0.029% Distance limit 3.74 A violated in 13 structures by 0.66 A, eliminated. Peak unassigned. Peak 3305 (7.19, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 1.5, residual support = 17.5: QD PHE 59 - HA ILE 119 3.72 +/- 0.11 99.989% * 96.2733% (0.95 1.50 17.47) = 100.000% kept HE21 GLN 30 - HA ILE 119 19.10 +/- 1.44 0.006% * 1.3096% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - HA ILE 119 22.49 +/- 1.02 0.002% * 1.2836% (0.95 0.02 0.02) = 0.000% HH2 TRP 49 - HA ILE 119 22.90 +/- 1.40 0.002% * 1.1334% (0.84 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 4 structures by 0.55 A, kept. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.3, residual support = 251.7: O HN ILE 119 - HA ILE 119 2.78 +/- 0.03 99.998% * 99.3964% (0.98 8.30 251.71) = 100.000% kept HN CYS 21 - HA ILE 119 19.35 +/- 0.63 0.001% * 0.2040% (0.84 0.02 0.02) = 0.000% HN ILE 89 - HA ILE 119 21.97 +/- 0.40 0.000% * 0.2040% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 21.74 +/- 0.93 0.000% * 0.1580% (0.65 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 22.16 +/- 0.95 0.000% * 0.0377% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.274, support = 4.56, residual support = 41.2: O HN ALA 120 - HA ILE 119 3.62 +/- 0.01 88.400% * 39.6551% (0.18 5.11 48.83) = 84.212% kept HN LEU 123 - HA ILE 119 5.18 +/- 0.36 11.211% * 58.5887% (0.80 1.65 0.26) = 15.780% kept HN ALA 124 - HA ILE 119 9.00 +/- 0.37 0.382% * 0.8693% (0.98 0.02 0.02) = 0.008% HE21 GLN 17 - HA ILE 119 17.86 +/- 1.03 0.007% * 0.8869% (1.00 0.02 0.02) = 0.000% Distance limit 3.88 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 = 2.5, residual support = 14.8: HA GLN 116 - HB ILE 119 2.76 +/- 0.32 99.987% * 96.5237% (0.84 2.50 14.77) = 100.000% kept HA VAL 70 - HB ILE 119 15.46 +/- 0.89 0.004% * 0.7727% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 15.63 +/- 0.58 0.004% * 0.4213% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 16.00 +/- 0.66 0.003% * 0.2471% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 23.32 +/- 0.95 0.000% * 0.5180% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 25.98 +/- 0.92 0.000% * 0.5814% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 28.44 +/- 0.83 0.000% * 0.4533% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 23.80 +/- 0.72 0.000% * 0.1235% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 30.18 +/- 0.65 0.000% * 0.3590% (0.39 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.521, support = 5.08, residual support = 48.4: HN ALA 120 - HB ILE 119 2.70 +/- 0.26 83.145% * 94.3910% (0.53 5.13 48.83) = 99.091% kept HE21 GLN 116 - HB ILE 119 4.02 +/- 0.96 16.337% * 4.3993% (0.22 0.58 14.77) = 0.907% HN LEU 123 - HB ILE 119 6.47 +/- 0.44 0.464% * 0.1872% (0.27 0.02 0.26) = 0.001% HN ALA 124 - HB ILE 119 10.00 +/- 0.45 0.034% * 0.4858% (0.69 0.02 0.02) = 0.000% HN ALA 57 - HB ILE 119 11.50 +/- 0.64 0.018% * 0.1201% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 19.34 +/- 1.26 0.001% * 0.4167% (0.60 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.02 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 2.34 +/- 0.20 100.000% * 99.3344% (0.85 7.53 251.71) = 100.000% kept HN CYS 21 - HB ILE 119 21.33 +/- 0.63 0.000% * 0.2249% (0.72 0.02 0.02) = 0.000% HN ILE 89 - HB ILE 119 23.54 +/- 0.55 0.000% * 0.2249% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 24.64 +/- 0.94 0.000% * 0.1742% (0.56 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 24.99 +/- 0.92 0.000% * 0.0416% (0.13 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 3311 (3.97, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 3.84, residual support = 48.8: HA ALA 120 - QG2 ILE 119 3.37 +/- 0.26 97.811% * 94.8976% (0.57 3.84 48.83) = 99.993% kept HA LYS+ 65 - QG2 ILE 119 9.10 +/- 0.97 0.386% * 0.8254% (0.95 0.02 0.02) = 0.003% HA LYS+ 121 - QG2 ILE 119 6.64 +/- 0.20 1.709% * 0.1727% (0.20 0.02 0.56) = 0.003% HA2 GLY 16 - QG2 ILE 119 12.55 +/- 1.06 0.051% * 0.7826% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 16.36 +/- 0.54 0.008% * 0.6669% (0.76 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 14.25 +/- 0.40 0.019% * 0.2176% (0.25 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 22.22 +/- 0.50 0.001% * 0.7826% (0.90 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 19.52 +/- 0.49 0.003% * 0.2976% (0.34 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 21.68 +/- 1.04 0.002% * 0.4940% (0.57 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 17.39 +/- 0.50 0.006% * 0.1346% (0.15 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 20.05 +/- 0.61 0.002% * 0.2693% (0.31 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 22.51 +/- 0.36 0.001% * 0.4591% (0.53 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.07 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.6, support = 5.7, residual support = 47.8: HN ALA 120 - QG2 ILE 119 3.18 +/- 0.41 65.181% * 82.2889% (0.61 5.78 48.83) = 97.929% kept HN LEU 123 - QG2 ILE 119 4.80 +/- 0.34 6.546% * 16.8023% (0.31 2.32 0.26) = 2.008% kept HE21 GLN 116 - QG2 ILE 119 3.97 +/- 1.03 27.561% * 0.1171% (0.25 0.02 14.77) = 0.059% HN ALA 124 - QG2 ILE 119 7.15 +/- 0.37 0.592% * 0.3761% (0.80 0.02 0.02) = 0.004% HN ALA 57 - QG2 ILE 119 9.70 +/- 0.58 0.111% * 0.0929% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 14.71 +/- 1.23 0.010% * 0.3226% (0.69 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.02 A, kept. Peak 3313 (7.91, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.86, residual support = 251.7: HN ILE 119 - QG2 ILE 119 3.62 +/- 0.15 99.983% * 99.2730% (0.80 7.86 251.71) = 100.000% kept HN SER 37 - QG2 ILE 119 19.67 +/- 0.98 0.004% * 0.3148% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 17.26 +/- 0.80 0.009% * 0.1076% (0.34 0.02 0.02) = 0.000% HN ILE 89 - QG2 ILE 119 20.33 +/- 0.35 0.003% * 0.3045% (0.97 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 3314 (0.60, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 2.25, residual support = 11.8: QD2 LEU 115 - HG12 ILE 119 2.29 +/- 0.54 94.268% * 96.2454% (0.90 2.25 11.76) = 99.966% kept QD1 LEU 63 - HG12 ILE 119 5.00 +/- 0.67 5.717% * 0.5401% (0.57 0.02 0.02) = 0.034% QD1 LEU 104 - HG12 ILE 119 12.27 +/- 0.70 0.011% * 0.9539% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG12 ILE 119 16.11 +/- 0.96 0.002% * 0.5401% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 20.26 +/- 1.21 0.001% * 0.8806% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 19.60 +/- 0.84 0.001% * 0.6927% (0.73 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 15.49 +/- 0.35 0.002% * 0.1472% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 3315 (0.60, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 2.25, residual support = 11.7: QD2 LEU 115 - HG13 ILE 119 3.05 +/- 0.56 85.506% * 96.2454% (0.90 2.25 11.76) = 99.905% kept QD1 LEU 63 - HG13 ILE 119 4.23 +/- 0.50 14.437% * 0.5401% (0.57 0.02 0.02) = 0.095% QD1 LEU 104 - HG13 ILE 119 11.61 +/- 0.32 0.039% * 0.9539% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG13 ILE 119 15.27 +/- 0.66 0.008% * 0.5401% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 19.67 +/- 0.78 0.002% * 0.8806% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 19.01 +/- 0.78 0.002% * 0.6927% (0.73 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 15.26 +/- 0.81 0.007% * 0.1472% (0.15 0.02 0.02) = 0.000% Distance limit 3.79 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 9.49 +/- 0.69 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.51 A violated in 20 structures by 5.97 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.45, residual support = 17.5: QD PHE 59 - HG13 ILE 119 2.42 +/- 0.46 99.999% * 97.6847% (0.95 2.45 17.47) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 19.32 +/- 1.52 0.001% * 0.8136% (0.97 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 21.55 +/- 1.55 0.000% * 0.7042% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 22.66 +/- 0.91 0.000% * 0.7975% (0.95 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.94, residual support = 251.7: HN ILE 119 - HG13 ILE 119 2.98 +/- 0.79 99.993% * 99.1776% (0.80 6.94 251.71) = 100.000% kept HN SER 37 - HG13 ILE 119 23.00 +/- 0.93 0.001% * 0.3562% (1.00 0.02 0.02) = 0.000% HN ILE 89 - HG13 ILE 119 21.59 +/- 0.89 0.001% * 0.3445% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG13 ILE 119 18.88 +/- 0.77 0.004% * 0.1218% (0.34 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.07 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.95, residual support = 17.5: QD PHE 59 - HG12 ILE 119 2.99 +/- 0.70 99.997% * 98.6957% (0.84 2.95 17.47) = 100.000% kept HE21 GLN 30 - HG12 ILE 119 20.41 +/- 1.76 0.001% * 0.3893% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 23.52 +/- 1.18 0.001% * 0.6681% (0.84 0.02 0.02) = 0.000% HH2 TRP 49 - HG12 ILE 119 21.44 +/- 1.46 0.001% * 0.2469% (0.31 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.12 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.36, residual support = 251.7: HN ILE 119 - HG12 ILE 119 2.66 +/- 0.38 99.998% * 99.2238% (0.80 7.36 251.71) = 100.000% kept HN ILE 89 - HG12 ILE 119 21.90 +/- 0.51 0.000% * 0.3251% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 119 19.70 +/- 0.99 0.001% * 0.1149% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 24.19 +/- 1.36 0.000% * 0.3361% (1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 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 8.71 +/- 0.52 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 2.99 A violated in 20 structures by 5.71 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.397, support = 4.72, residual support = 11.8: QD2 LEU 115 - QD1 ILE 119 1.98 +/- 0.37 97.588% * 89.0249% (0.40 1.00 4.72 11.76) = 99.960% kept T QD1 LEU 63 - QD1 ILE 119 4.16 +/- 0.46 2.402% * 1.4150% (0.15 10.00 0.02 0.02) = 0.039% T QD1 LEU 104 - QD1 ILE 119 10.97 +/- 0.27 0.005% * 6.2996% (0.66 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD1 ILE 119 13.20 +/- 0.44 0.002% * 1.4150% (0.15 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 13.13 +/- 0.35 0.002% * 0.5192% (0.55 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 16.38 +/- 0.66 0.000% * 0.9151% (0.96 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 16.71 +/- 0.59 0.000% * 0.4112% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.03 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 4.0, residual support = 14.8: T HA GLN 116 - QD1 ILE 119 2.99 +/- 0.38 99.890% * 99.4587% (0.51 10.00 4.00 14.77) = 100.000% kept HA1 GLY 16 - QD1 ILE 119 11.86 +/- 0.66 0.033% * 0.1514% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD1 ILE 119 12.48 +/- 0.69 0.024% * 0.0995% (0.51 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 11.05 +/- 0.53 0.049% * 0.0256% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 19.02 +/- 0.69 0.002% * 0.1886% (0.96 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 20.85 +/- 0.66 0.001% * 0.0471% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 22.49 +/- 0.57 0.001% * 0.0292% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.05 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.851, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 7.77 +/- 0.69 57.544% * 81.6578% (0.96 10.00 0.02 0.02) = 85.783% kept T QD PHE 72 - QD1 ILE 119 8.18 +/- 0.55 42.456% * 18.3422% (0.21 10.00 0.02 0.02) = 14.217% kept Distance limit 3.22 A violated in 20 structures by 3.81 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.512, support = 0.0198, residual support = 0.0198: QD PHE 95 - QD1 ILE 119 6.27 +/- 0.23 64.893% * 23.3518% (0.47 0.02 0.02) = 59.541% kept QE PHE 72 - QD1 ILE 119 7.02 +/- 0.53 34.662% * 29.0981% (0.59 0.02 0.02) = 39.629% kept HN ALA 47 - QD1 ILE 119 14.43 +/- 0.32 0.445% * 47.5501% (0.96 0.02 0.02) = 0.831% Distance limit 3.27 A violated in 20 structures by 2.56 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.81, support = 1.25, residual support = 10.9: HN HIS 122 - QD1 ILE 119 6.25 +/- 0.21 4.540% * 97.9725% (0.87 1.39 10.14) = 89.658% kept HN PHE 59 - QD1 ILE 119 3.74 +/- 0.17 95.453% * 0.5373% (0.33 0.02 17.47) = 10.339% kept HH2 TRP 87 - QD1 ILE 119 18.24 +/- 0.48 0.007% * 1.4902% (0.91 0.02 0.02) = 0.002% Distance limit 3.41 A violated in 0 structures by 0.31 A, kept. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.94, residual support = 251.7: HN ILE 119 - QD1 ILE 119 3.72 +/- 0.25 99.966% * 99.2785% (0.95 6.94 251.71) = 100.000% kept HN CYS 21 - QD1 ILE 119 15.77 +/- 0.48 0.019% * 0.2438% (0.81 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 18.68 +/- 0.25 0.007% * 0.2438% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 20.11 +/- 0.67 0.004% * 0.1888% (0.62 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 19.88 +/- 0.65 0.005% * 0.0450% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.23 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.32, residual support = 27.1: T QD1 LEU 123 - HA ALA 120 2.64 +/- 0.54 99.807% * 99.1996% (0.45 10.00 5.32 27.06) = 100.000% kept HB3 LEU 63 - HA ALA 120 9.97 +/- 0.96 0.086% * 0.2169% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 9.89 +/- 1.01 0.083% * 0.1520% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 15.60 +/- 0.84 0.004% * 0.1772% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 12.48 +/- 0.67 0.015% * 0.0388% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 16.28 +/- 0.30 0.003% * 0.1164% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 16.83 +/- 0.90 0.003% * 0.0992% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3329 (7.45, 3.95, 55.35 ppm): 4 chemical-shift based assignments, quality = 0.671, support = 4.06, residual support = 23.8: HN LEU 123 - HA ALA 120 2.99 +/- 0.25 41.449% * 83.4056% (0.80 4.18 27.06) = 79.242% kept O HN ALA 120 - HA ALA 120 2.81 +/- 0.03 58.000% * 15.6087% (0.18 3.58 11.48) = 20.751% kept HN ALA 124 - HA ALA 120 6.12 +/- 0.20 0.550% * 0.4879% (0.98 0.02 0.02) = 0.006% HE21 GLN 17 - HA ALA 120 20.90 +/- 1.22 0.000% * 0.4978% (1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3331 (7.49, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 6.39, residual support = 319.1: O HN LYS+ 121 - HA LYS+ 121 2.78 +/- 0.02 99.995% * 99.2832% (0.45 6.39 319.14) = 100.000% kept HN LYS+ 121 - HA LYS+ 65 14.75 +/- 0.77 0.005% * 0.0195% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 121 27.74 +/- 1.72 0.000% * 0.6561% (0.95 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 26.67 +/- 1.73 0.000% * 0.0412% (0.06 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 3332 (3.69, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.76, residual support = 9.56: HA THR 118 - HB2 LYS+ 121 1.97 +/- 0.14 99.472% * 97.1583% (0.87 2.76 9.56) = 99.996% kept HA ILE 119 - HB2 LYS+ 121 4.82 +/- 0.11 0.527% * 0.7843% (0.97 0.02 0.56) = 0.004% HA2 GLY 109 - HB2 LYS+ 121 15.89 +/- 0.73 0.000% * 0.4601% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 22.37 +/- 0.64 0.000% * 0.6211% (0.76 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 26.14 +/- 0.88 0.000% * 0.7502% (0.92 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 21.61 +/- 0.44 0.000% * 0.2260% (0.28 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.72, support = 2.53, residual support = 9.51: T HA THR 118 - HB3 LYS+ 121 3.35 +/- 0.22 96.218% * 86.2905% (0.72 10.00 2.54 9.56) = 99.392% kept HA ILE 119 - HB3 LYS+ 121 5.86 +/- 0.31 3.772% * 13.4576% (0.81 1.00 2.80 0.56) = 0.608% HA2 GLY 109 - HB3 LYS+ 121 16.74 +/- 0.70 0.007% * 0.0563% (0.47 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 22.35 +/- 0.98 0.001% * 0.0760% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 21.67 +/- 0.88 0.001% * 0.0277% (0.23 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 26.98 +/- 0.94 0.000% * 0.0918% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.46, residual support = 319.1: O HN LYS+ 121 - HB3 LYS+ 121 3.23 +/- 0.14 100.000% * 99.8707% (0.75 6.46 319.14) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 25.48 +/- 1.67 0.000% * 0.1293% (0.31 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.10 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.51, residual support = 51.3: HN HIS 122 - HB3 LYS+ 121 3.59 +/- 0.34 99.946% * 99.5610% (0.75 6.51 51.32) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 13.00 +/- 0.38 0.048% * 0.1163% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 18.46 +/- 1.22 0.006% * 0.3226% (0.79 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.09 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.41, residual support = 51.3: HN HIS 122 - HB2 LYS+ 121 3.30 +/- 0.24 99.119% * 99.2385% (0.41 7.41 51.32) = 99.998% kept QD PHE 59 - HB2 LYS+ 121 7.35 +/- 0.18 0.877% * 0.2222% (0.34 0.02 0.02) = 0.002% HH2 TRP 87 - HB2 LYS+ 121 19.10 +/- 0.84 0.003% * 0.3171% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 121 23.07 +/- 1.17 0.001% * 0.2222% (0.34 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 6.8, residual support = 319.1: O HN LYS+ 121 - HB2 LYS+ 121 2.04 +/- 0.03 100.000% * 99.7245% (0.92 6.80 319.14) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 24.87 +/- 1.73 0.000% * 0.2755% (0.87 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.417, support = 0.781, residual support = 1.77: QD2 LEU 67 - HB2 HIS 122 3.65 +/- 2.27 73.550% * 31.1222% (0.41 0.75 1.18) = 93.010% kept QG2 ILE 119 - HB2 HIS 122 5.67 +/- 0.50 2.414% * 67.2863% (0.53 1.27 10.14) = 6.600% kept QD1 LEU 40 - HB2 HIS 122 5.66 +/- 1.45 23.950% * 0.3995% (0.20 0.02 0.02) = 0.389% QD2 LEU 71 - HB2 HIS 122 11.15 +/- 0.98 0.068% * 0.5034% (0.25 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 HIS 122 13.04 +/- 0.77 0.018% * 0.6886% (0.34 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 5 structures by 0.57 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.421, support = 0.0198, residual support = 0.0198: QD1 LEU 104 - HB2 HIS 122 7.33 +/- 0.65 17.870% * 20.0916% (0.69 0.02 0.02) = 46.659% kept QD1 LEU 63 - HB2 HIS 122 5.56 +/- 0.87 76.626% * 4.5130% (0.15 0.02 0.02) = 44.942% kept QD2 LEU 115 - HB2 HIS 122 9.00 +/- 0.62 4.872% * 12.0248% (0.41 0.02 0.02) = 7.613% kept QD1 LEU 73 - HB2 HIS 122 13.46 +/- 0.92 0.422% * 4.5130% (0.15 0.02 0.02) = 0.247% QG1 VAL 83 - HB2 HIS 122 18.52 +/- 1.01 0.064% * 29.1845% (1.00 0.02 0.02) = 0.242% QG2 ILE 89 - HB2 HIS 122 17.09 +/- 0.64 0.101% * 16.5597% (0.57 0.02 0.02) = 0.217% QD2 LEU 80 - HB2 HIS 122 19.54 +/- 1.06 0.046% * 13.1134% (0.45 0.02 0.02) = 0.079% Distance limit 3.97 A violated in 16 structures by 1.34 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.79, residual support = 73.4: O HD2 HIS 122 - HB2 HIS 122 3.86 +/- 0.06 99.822% * 99.0680% (1.00 3.79 73.41) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 11.98 +/- 1.27 0.140% * 0.5212% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 15.37 +/- 0.88 0.027% * 0.1960% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 18.06 +/- 1.08 0.011% * 0.2148% (0.41 0.02 0.02) = 0.000% Distance limit 4.10 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 = 5.86, residual support = 73.4: O HN HIS 122 - HB2 HIS 122 3.59 +/- 0.09 98.568% * 99.0383% (0.41 5.86 73.41) = 99.996% kept QD PHE 59 - HB2 HIS 122 7.45 +/- 0.65 1.424% * 0.2806% (0.34 0.02 0.02) = 0.004% HH2 TRP 87 - HB2 HIS 122 18.69 +/- 1.04 0.005% * 0.4004% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 HIS 122 21.05 +/- 1.76 0.003% * 0.2806% (0.34 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 73.4: O HD2 HIS 122 - HB3 HIS 122 2.80 +/- 0.09 99.949% * 99.1133% (1.00 3.99 73.41) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 10.78 +/- 1.49 0.045% * 0.4959% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 14.93 +/- 1.03 0.005% * 0.1865% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 18.58 +/- 1.06 0.001% * 0.2043% (0.41 0.02 0.02) = 0.000% Distance limit 3.85 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 = 6.07, residual support = 73.4: O HN HIS 122 - HB3 HIS 122 2.53 +/- 0.19 99.982% * 99.5297% (0.90 6.07 73.41) = 100.000% kept HN PHE 59 - HB3 HIS 122 10.79 +/- 0.67 0.018% * 0.1246% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 18.66 +/- 1.34 0.001% * 0.3457% (0.95 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.447, support = 0.728, residual support = 4.42: QD2 LEU 67 - HB3 HIS 122 4.81 +/- 2.23 53.554% * 40.8761% (0.41 1.00 0.75 1.18) = 60.402% kept QG2 ILE 119 - HB3 HIS 122 4.80 +/- 0.93 25.325% * 52.3113% (0.53 1.00 0.75 10.14) = 36.554% kept T QD1 LEU 40 - HB3 HIS 122 6.21 +/- 1.56 21.001% * 5.2471% (0.20 10.00 0.02 0.02) = 3.041% kept QD2 LEU 71 - HB3 HIS 122 11.99 +/- 0.99 0.070% * 0.6611% (0.25 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB3 HIS 122 12.71 +/- 1.01 0.049% * 0.9044% (0.34 1.00 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.07 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.16, residual support = 27.1: HA ALA 120 - HG LEU 123 2.33 +/- 0.78 99.434% * 94.9105% (0.68 1.00 3.16 27.06) = 99.998% kept HA LYS+ 121 - HG LEU 123 6.57 +/- 0.45 0.461% * 0.4168% (0.47 1.00 0.02 2.47) = 0.002% HA LYS+ 65 - HG LEU 123 12.17 +/- 0.88 0.038% * 0.5068% (0.57 1.00 0.02 0.02) = 0.000% QB SER 117 - HG LEU 123 9.16 +/- 0.70 0.058% * 0.2070% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 15.85 +/- 1.02 0.008% * 0.5441% (0.62 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 23.70 +/- 0.72 0.000% * 1.5129% (0.17 10.00 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 20.15 +/- 0.52 0.001% * 0.4637% (0.52 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 25.08 +/- 0.71 0.000% * 0.3680% (0.42 1.00 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 26.93 +/- 0.46 0.000% * 0.5263% (0.60 1.00 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 29.04 +/- 0.55 0.000% * 0.5441% (0.62 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 5.82, residual support = 201.8: HN LEU 123 - HG LEU 123 3.57 +/- 0.07 99.995% * 99.5549% (0.36 5.82 201.82) = 100.000% kept HE21 GLN 17 - HG LEU 123 19.53 +/- 1.38 0.004% * 0.1287% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 28.92 +/- 1.89 0.000% * 0.3164% (0.33 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.16, residual support = 27.1: HA ALA 120 - HB3 LEU 123 3.20 +/- 0.71 97.535% * 96.2206% (0.99 3.16 27.06) = 99.989% kept HA LYS+ 121 - HB3 LEU 123 6.14 +/- 0.66 2.289% * 0.4225% (0.69 0.02 2.47) = 0.010% QB SER 117 - HB3 LEU 123 9.98 +/- 0.70 0.135% * 0.2098% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 13.50 +/- 0.91 0.030% * 0.5138% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 16.88 +/- 0.89 0.007% * 0.5516% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 21.59 +/- 1.03 0.001% * 0.4701% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 28.70 +/- 0.69 0.000% * 0.5335% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 27.27 +/- 0.91 0.000% * 0.3731% (0.61 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 30.08 +/- 0.92 0.000% * 0.5516% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 25.77 +/- 1.00 0.001% * 0.1534% (0.25 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.817, support = 5.31, residual support = 128.0: O HN LEU 123 - HB3 LEU 123 3.23 +/- 0.61 40.827% * 68.8777% (0.98 5.82 201.82) = 60.554% kept HN ALA 124 - HB3 LEU 123 3.28 +/- 0.61 59.173% * 30.9565% (0.57 4.53 14.55) = 39.446% kept HE21 GLN 17 - HB3 LEU 123 20.98 +/- 1.42 0.001% * 0.1658% (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 = 27.0: HA ALA 120 - HB2 LEU 123 2.35 +/- 0.55 98.740% * 88.7427% (0.99 1.00 3.16 27.06) = 99.946% kept T HA LYS+ 121 - HB2 LEU 123 5.11 +/- 0.44 1.208% * 3.8968% (0.69 10.00 0.02 2.47) = 0.054% T HA LYS+ 65 - HB2 LEU 123 13.74 +/- 0.91 0.006% * 4.7384% (0.84 10.00 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 123 9.08 +/- 0.51 0.045% * 0.1935% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 17.18 +/- 0.87 0.002% * 0.5088% (0.90 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 20.75 +/- 0.57 0.000% * 0.4335% (0.76 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 28.21 +/- 0.51 0.000% * 0.4921% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 26.71 +/- 0.70 0.000% * 0.3441% (0.61 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 29.39 +/- 0.64 0.000% * 0.5088% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 25.10 +/- 0.72 0.000% * 0.1415% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 3352 (7.46, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.961, support = 6.08, residual support = 193.0: O HN LEU 123 - HB2 LEU 123 2.49 +/- 0.42 89.644% * 70.0330% (0.98 6.16 201.82) = 95.314% kept HN ALA 124 - HB2 LEU 123 4.03 +/- 0.27 10.356% * 29.8076% (0.57 4.54 14.55) = 4.686% kept HE21 GLN 17 - HB2 LEU 123 21.16 +/- 1.37 0.000% * 0.1594% (0.69 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3353 (3.97, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 5.32, residual support = 27.1: T HA ALA 120 - QD1 LEU 123 2.64 +/- 0.54 97.711% * 98.4994% (0.57 10.00 5.32 27.06) = 99.999% kept HA LYS+ 121 - QD1 LEU 123 5.43 +/- 0.15 2.120% * 0.0344% (0.20 1.00 0.02 2.47) = 0.001% HA LYS+ 65 - QD1 LEU 123 8.97 +/- 0.89 0.140% * 0.1646% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 12.01 +/- 0.88 0.022% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 22.52 +/- 0.51 0.000% * 0.5370% (0.31 10.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 16.02 +/- 0.38 0.003% * 0.0434% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 19.28 +/- 0.59 0.001% * 0.1330% (0.76 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 20.89 +/- 1.46 0.001% * 0.0985% (0.57 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 23.34 +/- 0.54 0.000% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 21.71 +/- 0.41 0.001% * 0.0593% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 23.95 +/- 0.54 0.000% * 0.0915% (0.53 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 20.43 +/- 0.56 0.001% * 0.0268% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3354 (7.46, 1.35, 61.60 ppm): 3 chemical-shift based assignments, quality = 0.583, support = 1.92, residual support = 9.63: O HN ALA 124 - QB ALA 124 2.37 +/- 0.35 98.378% * 28.5011% (0.57 1.88 9.43) = 96.050% kept HN LEU 123 - QB ALA 124 5.40 +/- 0.46 1.621% * 71.1316% (0.98 2.71 14.55) = 3.950% kept HE21 GLN 17 - QB ALA 124 18.58 +/- 1.74 0.001% * 0.3673% (0.69 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.977, support = 1.9, residual support = 9.51: O HN ALA 124 - HA ALA 124 2.62 +/- 0.28 98.534% * 45.5526% (0.98 1.88 9.43) = 98.326% kept HN LEU 123 - HA ALA 124 5.66 +/- 0.40 1.423% * 53.6983% (0.80 2.72 14.55) = 1.674% kept HN ALA 120 - HA ALA 124 10.12 +/- 0.32 0.038% * 0.0865% (0.18 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 22.07 +/- 1.85 0.000% * 0.4937% (1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 34 16.84 +/- 1.56 0.002% * 0.0572% (0.12 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 19.14 +/- 1.91 0.001% * 0.0560% (0.11 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 18.69 +/- 1.45 0.001% * 0.0458% (0.09 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 21.64 +/- 1.07 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3356 (7.45, 4.38, 55.67 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 4.86, residual support = 56.7: O HN ALA 124 - HA LEU 123 2.28 +/- 0.04 79.743% * 46.4253% (0.98 4.45 14.55) = 77.503% kept O HN LEU 123 - HA LEU 123 2.87 +/- 0.06 20.153% * 53.3245% (0.80 6.26 201.82) = 22.497% kept HN ALA 120 - HA LEU 123 6.91 +/- 0.21 0.104% * 0.0373% (0.18 0.02 27.06) = 0.000% HE21 GLN 17 - HA LEU 123 19.12 +/- 1.48 0.000% * 0.2129% (1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3357 (9.01, 4.38, 55.67 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN VAL 41 - HA LEU 123 15.22 +/- 1.33 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.19 A violated in 20 structures by 12.03 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 2.30 +/- 0.12 99.999% * 99.1197% (0.69 5.98 22.58) = 100.000% kept HN GLN 90 - HA LYS+ 102 19.99 +/- 0.39 0.000% * 0.4184% (0.87 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 21.30 +/- 0.48 0.000% * 0.3313% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 19.30 +/- 0.29 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 22.03 +/- 1.16 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% Distance limit 2.69 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 = 14.6: O HN PHE 95 - HA THR 94 2.35 +/- 0.08 100.000% *100.0000% (0.73 3.16 14.61) = 100.000% kept Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 3360 (8.08, 1.41, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.6, residual support = 86.2: O HN LEU 80 - HB2 LEU 80 3.26 +/- 0.60 99.957% * 99.3396% (1.00 6.60 86.23) = 100.000% kept HN ALA 34 - HB2 LEU 80 16.24 +/- 0.50 0.010% * 0.2912% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 13.72 +/- 0.60 0.028% * 0.0839% (0.28 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 80 17.33 +/- 1.58 0.006% * 0.2854% (0.95 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.10 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.55, residual support = 86.2: O HN LEU 80 - HB3 LEU 80 2.79 +/- 0.47 99.984% * 99.3341% (1.00 6.55 86.23) = 100.000% kept HN ALA 34 - HB3 LEU 80 16.43 +/- 0.52 0.004% * 0.2936% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 80 16.44 +/- 1.23 0.003% * 0.2877% (0.95 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 14.09 +/- 0.59 0.009% * 0.0846% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.06 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.974, support = 5.21, residual support = 85.7: O HA LEU 80 - HB3 LEU 80 2.92 +/- 0.12 96.338% * 82.1740% (0.98 5.24 86.23) = 99.358% kept HA THR 23 - HB3 LEU 80 5.78 +/- 0.90 2.976% * 17.1379% (0.90 1.19 5.69) = 0.640% HA ASP- 78 - HB3 LEU 80 7.39 +/- 0.40 0.412% * 0.1941% (0.61 0.02 2.30) = 0.001% HB THR 23 - HB3 LEU 80 8.08 +/- 0.84 0.273% * 0.2870% (0.90 0.02 5.69) = 0.001% HA ASP- 105 - HB3 LEU 80 20.61 +/- 0.64 0.001% * 0.2070% (0.65 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3363 (1.34, 1.34, 40.36 ppm): 1 diagonal assignment: * HB3 LEU 80 - HB3 LEU 80 (1.00) kept Peak 3364 (0.58, 1.34, 40.36 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 4.13, residual support = 86.2: O QD2 LEU 80 - HB3 LEU 80 2.67 +/- 0.47 56.780% * 63.3915% (0.57 1.00 3.94 86.23) = 81.397% kept O QD1 LEU 80 - HB3 LEU 80 2.82 +/- 0.45 43.156% * 19.0558% (0.14 1.00 4.95 86.23) = 18.597% kept T QD1 LEU 73 - HB3 LEU 80 8.43 +/- 0.66 0.046% * 5.2485% (0.92 10.00 0.02 0.02) = 0.005% T QD1 LEU 63 - HB3 LEU 80 14.91 +/- 0.49 0.001% * 5.2485% (0.92 10.00 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 16.66 +/- 0.71 0.001% * 4.5527% (0.80 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 80 11.15 +/- 0.48 0.008% * 0.1418% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 18.57 +/- 0.63 0.000% * 1.9394% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 11.14 +/- 0.51 0.008% * 0.0769% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 18.85 +/- 0.77 0.000% * 0.3449% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.63, support = 4.72, residual support = 79.8: O HA LEU 80 - HG LEU 80 3.44 +/- 0.34 68.475% * 80.9272% (0.63 5.03 86.23) = 91.999% kept HA THR 23 - HG LEU 80 4.58 +/- 1.50 29.352% * 16.4001% (0.58 1.12 5.69) = 7.992% kept HB THR 23 - HG LEU 80 6.59 +/- 1.34 1.523% * 0.2941% (0.58 0.02 5.69) = 0.007% HA ASP- 78 - HG LEU 80 9.08 +/- 0.61 0.293% * 0.1989% (0.39 0.02 2.30) = 0.001% HA ASP- 105 - HG LEU 40 9.91 +/- 0.37 0.161% * 0.1596% (0.31 0.02 0.02) = 0.000% HA THR 23 - HG LEU 73 12.14 +/- 0.64 0.042% * 0.1167% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 12.40 +/- 0.34 0.039% * 0.1167% (0.23 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 13.50 +/- 0.64 0.025% * 0.1276% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.02 +/- 0.59 0.032% * 0.1001% (0.20 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.30 +/- 0.32 0.025% * 0.1001% (0.20 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 16.31 +/- 0.69 0.008% * 0.1094% (0.22 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 15.96 +/- 0.64 0.009% * 0.0842% (0.17 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 20.89 +/- 1.37 0.002% * 0.2122% (0.42 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 21.18 +/- 1.40 0.002% * 0.2419% (0.48 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 17.55 +/- 0.26 0.005% * 0.0789% (0.16 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 20.99 +/- 1.25 0.002% * 0.2213% (0.44 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 21.31 +/- 1.15 0.002% * 0.2213% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 19.73 +/- 0.36 0.002% * 0.0677% (0.13 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 21.60 +/- 0.36 0.001% * 0.0722% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 24.59 +/- 1.22 0.001% * 0.1497% (0.30 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3367 (8.96, 1.44, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.199, support = 5.39, residual support = 152.7: HN LEU 73 - HG LEU 73 2.97 +/- 0.25 66.837% * 44.7271% (0.20 5.68 165.70) = 88.410% kept HN VAL 42 - HG LEU 40 5.46 +/- 1.19 5.080% * 34.2688% (0.37 2.29 1.33) = 5.148% kept HN ILE 19 - HG12 ILE 19 3.90 +/- 0.25 14.611% * 8.2505% (0.03 6.05 168.52) = 3.565% kept HN VAL 42 - HG LEU 73 4.30 +/- 0.69 9.575% * 10.1373% (0.20 1.29 4.64) = 2.871% kept HN ILE 19 - HG LEU 73 5.11 +/- 0.42 3.382% * 0.0318% (0.04 0.02 4.56) = 0.003% HN LEU 73 - HG12 ILE 19 7.52 +/- 0.29 0.285% * 0.1351% (0.17 0.02 4.56) = 0.001% HN LEU 73 - HG LEU 40 9.44 +/- 1.20 0.085% * 0.2988% (0.37 0.02 0.02) = 0.001% HN LEU 73 - HG LEU 80 10.97 +/- 1.09 0.031% * 0.3971% (0.49 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.04 +/- 0.32 0.026% * 0.3266% (0.41 0.02 0.02) = 0.000% HN VAL 42 - HG12 ILE 19 10.14 +/- 0.66 0.046% * 0.1351% (0.17 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.26 +/- 1.33 0.010% * 0.3971% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.59 +/- 0.90 0.013% * 0.0802% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 12.32 +/- 1.07 0.015% * 0.0603% (0.08 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.73 +/- 0.61 0.003% * 0.1723% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.88 +/- 1.38 0.001% * 0.4340% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.23 +/- 0.32 0.001% * 0.1477% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3371 (1.72, 1.72, 37.34 ppm): 1 diagonal assignment: * HB3 LYS+ 99 - HB3 LYS+ 99 (1.00) kept Peak 3372 (4.39, 1.72, 37.34 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 6.05, residual support = 176.8: O T HA LYS+ 99 - HB3 LYS+ 99 2.78 +/- 0.26 96.681% * 97.7927% (0.76 10.00 6.05 176.78) = 99.997% kept HA LEU 40 - HB3 LYS+ 99 4.96 +/- 0.67 3.258% * 0.0828% (0.65 1.00 0.02 14.60) = 0.003% HA ASN 35 - HB3 LYS+ 99 10.10 +/- 0.61 0.052% * 0.1148% (0.90 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LYS+ 99 14.41 +/- 1.30 0.006% * 0.1254% (0.98 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 20.98 +/- 0.90 0.001% * 1.1812% (0.92 10.00 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 22.17 +/- 0.78 0.000% * 0.5261% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 18.74 +/- 1.48 0.001% * 0.0574% (0.45 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 21.73 +/- 1.10 0.000% * 0.0623% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 23.78 +/- 2.03 0.000% * 0.0574% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 3.8, residual support = 176.8: O HN LYS+ 99 - HB3 LYS+ 99 3.01 +/- 0.14 99.738% * 97.3241% (0.31 3.80 176.78) = 99.999% kept HE1 HIS 122 - HB3 LYS+ 99 10.99 +/- 3.50 0.226% * 0.4134% (0.25 0.02 0.02) = 0.001% HN ASN 35 - HB3 LYS+ 99 11.75 +/- 0.59 0.035% * 1.3846% (0.84 0.02 0.02) = 0.000% HN GLU- 14 - HB3 LYS+ 99 22.66 +/- 1.71 0.001% * 0.2558% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB3 LYS+ 99 27.34 +/- 1.98 0.000% * 0.6222% (0.38 0.02 0.02) = 0.000% Distance limit 3.88 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 = 1.79, residual support = 18.9: T QD1 LEU 104 - HB3 LYS+ 99 2.36 +/- 0.31 99.995% * 97.4502% (0.41 10.00 1.79 18.92) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 16.60 +/- 0.52 0.001% * 2.2091% (0.84 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 15.57 +/- 0.64 0.002% * 0.2294% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 15.97 +/- 0.74 0.001% * 0.0523% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 17.75 +/- 0.63 0.001% * 0.0589% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 2.05, residual support = 14.6: T QD2 LEU 40 - HB3 LYS+ 99 2.93 +/- 0.81 98.741% * 99.6071% (0.76 10.00 2.05 14.60) = 99.999% kept QG2 ILE 103 - HB3 LYS+ 99 6.94 +/- 0.24 1.090% * 0.0791% (0.61 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 99 9.46 +/- 2.49 0.155% * 0.0946% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 LYS+ 99 18.26 +/- 1.28 0.003% * 0.1233% (0.95 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 15.07 +/- 0.76 0.010% * 0.0325% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 20.69 +/- 1.22 0.001% * 0.0634% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.05 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.68, residual support = 176.8: O HG2 LYS+ 99 - HB3 LYS+ 99 2.60 +/- 0.13 99.955% * 98.1212% (0.97 5.68 176.78) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 10.82 +/- 0.51 0.020% * 0.3573% (1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 13.82 +/- 0.67 0.005% * 0.2460% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 12.91 +/- 1.66 0.011% * 0.0709% (0.20 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 14.52 +/- 1.12 0.004% * 0.1472% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 18.04 +/- 0.41 0.001% * 0.3106% (0.87 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 16.43 +/- 0.81 0.002% * 0.1105% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 18.29 +/- 0.78 0.001% * 0.1743% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 21.92 +/- 1.09 0.000% * 0.2737% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 21.54 +/- 0.75 0.000% * 0.1884% (0.53 0.02 0.02) = 0.000% Distance limit 3.16 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 = 176.8: O T HB2 LYS+ 99 - HA LYS+ 99 2.79 +/- 0.22 99.974% * 99.7492% (0.99 10.00 7.00 176.78) = 100.000% kept HB VAL 43 - HA LYS+ 99 11.43 +/- 0.46 0.025% * 0.0952% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 19.51 +/- 0.91 0.001% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 24.24 +/- 0.57 0.000% * 0.0986% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.415, support = 5.25, residual support = 187.0: O T QD LYS+ 99 - HG3 LYS+ 99 2.39 +/- 0.18 59.595% * 35.2963% (0.34 10.00 5.27 176.78) = 61.857% kept O T HB ILE 89 - HG12 ILE 89 2.76 +/- 0.13 25.943% * 35.0520% (0.34 10.00 5.18 214.87) = 26.742% kept O HB3 LYS+ 99 - HG3 LYS+ 99 3.03 +/- 0.02 14.405% * 26.9159% (0.99 1.00 5.25 176.78) = 11.402% kept T QD LYS+ 106 - HG12 ILE 89 9.48 +/- 1.23 0.020% * 0.1295% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 12.38 +/- 0.69 0.003% * 0.3194% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 9.49 +/- 0.72 0.019% * 0.0368% (0.04 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.03 +/- 0.75 0.000% * 0.9788% (0.95 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 12.70 +/- 0.49 0.003% * 0.0397% (0.38 1.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 21.95 +/- 0.72 0.000% * 0.8643% (0.84 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 11.05 +/- 0.87 0.007% * 0.0107% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 18.74 +/- 0.40 0.000% * 0.1431% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 12.71 +/- 0.64 0.003% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 15.72 +/- 1.18 0.001% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 18.74 +/- 0.55 0.000% * 0.0416% (0.40 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 19.14 +/- 1.30 0.000% * 0.0333% (0.03 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 23.92 +/- 0.43 0.000% * 0.1021% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 17.72 +/- 0.87 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 26.37 +/- 1.04 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 176.8: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.43 +/- 0.12 99.868% * 97.9462% (0.99 10.00 6.44 176.78) = 100.000% kept T HB VAL 43 - HG12 ILE 89 8.06 +/- 0.63 0.091% * 0.3791% (0.38 10.00 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.66 +/- 0.84 0.004% * 0.9348% (0.95 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 11.14 +/- 0.70 0.012% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.32 +/- 0.83 0.023% * 0.0393% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 18.46 +/- 0.44 0.001% * 0.3972% (0.40 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 20.35 +/- 1.21 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 26.42 +/- 0.86 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 18.24 +/- 0.79 0.001% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 22.97 +/- 0.70 0.000% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 21.65 +/- 1.37 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 28.56 +/- 0.97 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.55, residual support = 123.4: * O HA GLN 116 - HG3 GLN 116 3.55 +/- 0.17 99.988% * 98.2929% (1.00 5.55 123.42) = 100.000% kept HA VAL 70 - HG3 GLN 116 20.97 +/- 0.87 0.003% * 0.3541% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 19.38 +/- 0.55 0.004% * 0.2432% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 20.68 +/- 0.71 0.003% * 0.0701% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 23.33 +/- 0.95 0.001% * 0.0883% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 31.06 +/- 0.80 0.000% * 0.3072% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 28.90 +/- 0.87 0.000% * 0.1724% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 32.66 +/- 0.71 0.000% * 0.2571% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 32.25 +/- 0.83 0.000% * 0.2148% (0.61 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.03 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.08, residual support = 123.4: O HB2 GLN 116 - HG3 GLN 116 2.33 +/- 0.03 99.939% * 98.9402% (0.98 6.08 123.42) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 8.20 +/- 0.73 0.061% * 0.1490% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 17.37 +/- 0.79 0.001% * 0.2980% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 27.89 +/- 0.95 0.000% * 0.3323% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 26.34 +/- 1.08 0.000% * 0.1881% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 29.53 +/- 0.94 0.000% * 0.0924% (0.28 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 3383 (0.60, 2.50, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.14, residual support = 104.5: QD2 LEU 115 - HG3 GLN 116 3.75 +/- 0.23 99.171% * 98.8252% (0.97 7.14 104.46) = 99.999% kept QD1 LEU 63 - HG3 GLN 116 9.59 +/- 0.37 0.381% * 0.1971% (0.69 0.02 0.02) = 0.001% QD2 LEU 63 - HG3 GLN 116 9.70 +/- 0.72 0.423% * 0.0443% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 16.41 +/- 0.66 0.017% * 0.2812% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 20.45 +/- 0.61 0.004% * 0.1971% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 23.69 +/- 0.71 0.002% * 0.2812% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 23.12 +/- 0.82 0.002% * 0.1740% (0.61 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.12 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.48, residual support = 123.4: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 100.000% * 99.0873% (0.98 1.00 6.48 123.42) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 13.53 +/- 0.54 0.000% * 0.2952% (0.95 1.00 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 35.43 +/- 0.60 0.000% * 0.6175% (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 = 4.1, residual support = 123.4: O HE21 GLN 116 - HG3 GLN 116 3.42 +/- 0.12 98.842% * 98.4686% (0.69 4.10 123.42) = 99.997% kept HN ALA 120 - HG3 GLN 116 7.45 +/- 0.51 1.066% * 0.2156% (0.31 0.02 0.02) = 0.002% HN ALA 57 - HG3 GLN 116 11.08 +/- 0.71 0.091% * 0.5339% (0.76 0.02 0.02) = 0.001% HE21 GLN 90 - HG3 GLN 116 26.67 +/- 1.68 0.000% * 0.6742% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 31.18 +/- 1.63 0.000% * 0.1078% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 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 = 7.7, residual support = 123.4: HN GLN 116 - HG3 GLN 116 3.61 +/- 0.23 94.528% * 99.0046% (0.69 7.70 123.42) = 99.988% kept HN THR 118 - HG3 GLN 116 6.77 +/- 0.64 2.394% * 0.3455% (0.92 0.02 0.02) = 0.009% HN GLU- 114 - HG3 GLN 116 6.63 +/- 0.80 2.938% * 0.0933% (0.25 0.02 0.48) = 0.003% HN PHE 60 - HG3 GLN 116 10.90 +/- 0.45 0.139% * 0.3743% (1.00 0.02 0.02) = 0.001% HN GLU- 15 - HG3 GLN 116 25.61 +/- 1.11 0.001% * 0.1822% (0.49 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.05 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.916, support = 6.61, residual support = 180.1: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.739% * 88.2996% (1.00 10.00 6.62 176.78) = 90.832% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.739% * 8.9120% (0.10 10.00 6.44 212.94) = 9.168% kept QB ALA 88 - HG12 ILE 89 4.44 +/- 0.23 0.200% * 0.0247% (0.28 1.00 0.02 7.18) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 9.03 +/- 0.56 0.003% * 0.8540% (0.97 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG12 ILE 89 4.41 +/- 0.28 0.214% * 0.0063% (0.07 1.00 0.02 12.62) = 0.000% QG2 THR 77 - HG12 ILE 89 5.18 +/- 0.49 0.089% * 0.0111% (0.13 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 8.74 +/- 0.77 0.004% * 0.0921% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG12 ILE 89 8.63 +/- 1.13 0.005% * 0.0261% (0.29 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.70 +/- 0.57 0.004% * 0.0221% (0.25 1.00 0.02 15.92) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 16.08 +/- 1.15 0.000% * 0.3313% (0.37 10.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 12.68 +/- 1.78 0.001% * 0.0302% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.65 +/- 1.00 0.000% * 0.0768% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 11.19 +/- 0.35 0.001% * 0.0175% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 15.07 +/- 0.91 0.000% * 0.0537% (0.61 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.74 +/- 1.22 0.000% * 0.8169% (0.92 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 11.81 +/- 0.39 0.001% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 14.97 +/- 0.67 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 11.23 +/- 0.32 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.80 +/- 0.64 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 17.30 +/- 1.10 0.000% * 0.0431% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 19.47 +/- 0.38 0.000% * 0.0608% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 17.62 +/- 0.45 0.000% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 22.33 +/- 1.01 0.000% * 0.0643% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.34 +/- 0.68 0.000% * 0.0273% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 20.44 +/- 0.44 0.000% * 0.0358% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 14.14 +/- 0.93 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 20.08 +/- 0.64 0.000% * 0.0155% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 17.33 +/- 2.06 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 24.37 +/- 0.86 0.000% * 0.0346% (0.39 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.27 +/- 0.84 0.000% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.69 +/- 0.64 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 24.40 +/- 1.04 0.000% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.77 +/- 0.49 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 23.67 +/- 0.87 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 24.47 +/- 0.99 0.000% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 22.99 +/- 0.78 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 23.04 +/- 0.96 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 31.68 +/- 1.16 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 27.21 +/- 0.51 0.000% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1804 with multiple volume contributions : 427 eliminated by violation filter : 140 Peaks: selected : 2700 without assignment : 159 with assignment : 2541 with unique assignment : 2060 with multiple assignment : 481 with reference assignment : 1605 with identical reference assignment : 1293 with compatible reference assignment : 300 with incompatible reference assignment : 8 with additional reference assignment : 4 with additional assignment : 940 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 2.8 QD2 LEU 40 3.9 QD PHE 45 5.0 HD2 PRO 52 4.0 QG2 ILE 56 3.0 QD1 ILE 56 3.2 QD PHE 59 4.3 QD PHE 60 3.6 HN LYS+ 65 6.0 HZ PHE 72 2.8 HA LEU 73 3.0 QG LYS+ 81 2.7 QB ALA 84 2.9 HD1 TRP 87 2.5 QD1 ILE 89 3.4 QE PHE 95 2.7 HB3 MET 96 3.0 HA LYS+ 106 3.0 QG1 VAL 107 3.7 QG2 VAL 107 5.8 QG2 VAL 108 3.8 HA THR 118 6.0 QD1 ILE 119 3.1 Peak 2 (6.75, 6.75, 114.38 ppm): 1 diagonal assignment: * HZ2 TRP 27 - HZ2 TRP 27 (1.00) kept Peak 3 (7.49, 7.49, 115.54 ppm): 1 diagonal assignment: * HZ2 TRP 49 - HZ2 TRP 49 (1.00) kept Peak 4 (7.61, 7.61, 114.70 ppm): 2 diagonal assignments: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) kept HN ILE 56 - HN ILE 56 (0.01) kept Peak 5 (7.18, 7.18, 125.21 ppm): 1 diagonal assignment: * HH2 TRP 49 - HH2 TRP 49 (1.00) kept Peak 6 (7.23, 7.23, 124.80 ppm): 1 diagonal assignment: * HH2 TRP 87 - HH2 TRP 87 (1.00) kept Peak 7 (7.71, 7.71, 120.66 ppm): 1 diagonal assignment: * HE3 TRP 87 - HE3 TRP 87 (1.00) kept Peak 8 (6.38, 6.38, 129.17 ppm): 1 diagonal assignment: * HZ PHE 45 - HZ PHE 45 (1.00) kept Peak 9 (6.69, 6.69, 132.41 ppm): 1 diagonal assignment: * QD PHE 72 - QD PHE 72 (1.00) kept Peak 10 (6.68, 6.68, 130.18 ppm): 1 diagonal assignment: * QE PHE 45 - QE PHE 45 (1.00) kept Peak 11 (6.71, 6.71, 127.90 ppm): 1 diagonal assignment: * HZ PHE 72 - HZ PHE 72 (1.00) kept Peak 12 (6.88, 6.88, 128.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (7.26, 7.26, 128.86 ppm): 1 diagonal assignment: * QE PHE 59 - QE PHE 59 (1.00) kept Peak 14 (7.75, 7.75, 128.42 ppm): 1 diagonal assignment: * HD1 TRP 87 - HD1 TRP 87 (1.00) kept Peak 15 (7.19, 7.19, 127.61 ppm): 1 diagonal assignment: * HD1 TRP 27 - HD1 TRP 27 (1.00) kept Peak 16 (7.35, 7.35, 128.88 ppm): 1 diagonal assignment: * HD1 TRP 49 - HD1 TRP 49 (1.00) kept Peak 17 (7.63, 7.63, 131.92 ppm): 1 diagonal assignment: * QE PHE 60 - QE PHE 60 (1.00) kept Peak 18 (7.02, 7.02, 132.19 ppm): 1 diagonal assignment: * QD PHE 95 - QD PHE 95 (1.00) kept Peak 19 (6.86, 6.86, 131.77 ppm): 1 diagonal assignment: * QD PHE 45 - QD PHE 45 (1.00) kept Peak 20 (6.85, 6.85, 130.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.99, 6.99, 130.46 ppm): 1 diagonal assignment: * QE PHE 72 - QE PHE 72 (1.00) kept Peak 22 (8.33, 8.33, 138.33 ppm): 1 diagonal assignment: * HE1 HIS 122 - HE1 HIS 122 (1.00) kept Peak 23 (8.58, 8.58, 136.90 ppm): 1 diagonal assignment: * HE1 HIS 22 - HE1 HIS 22 (1.00) kept Peak 24 (6.83, 6.83, 120.22 ppm): 1 diagonal assignment: * HD2 HIS 122 - HD2 HIS 122 (1.00) kept Peak 25 (7.11, 7.11, 121.95 ppm): 1 diagonal assignment: * HE3 TRP 49 - HE3 TRP 49 (1.00) kept Peak 26 (7.36, 7.36, 120.68 ppm): 1 diagonal assignment: * HD2 HIS 22 - HD2 HIS 22 (1.00) kept Peak 27 (7.12, 7.12, 119.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (7.17, 7.17, 120.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (7.31, 7.32, 120.14 ppm): 1 diagonal assignment: * HE3 TRP 27 - HE3 TRP 27 (0.76) kept Peak 30 (7.13, 7.13, 131.79 ppm): 1 diagonal assignment: * QD PHE 97 - QD PHE 97 (1.00) kept Peak 31 (7.32, 7.32, 132.31 ppm): 1 diagonal assignment: * QD PHE 55 - QD PHE 55 (1.00) kept Peak 32 (7.29, 7.29, 132.36 ppm): 1 diagonal assignment: * QD PHE 60 - QD PHE 60 (1.00) kept Peak 33 (7.33, 7.33, 130.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.39, 7.39, 131.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (7.38, 7.41, 131.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (6.31, 6.31, 122.21 ppm): 1 diagonal assignment: * HH2 TRP 27 - HH2 TRP 27 (1.00) kept Peak 37 (3.92, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.93, residual support = 71.5: T HA PHE 60 - QD PHE 60 2.56 +/- 0.14 99.849% * 98.3426% (0.87 10.00 3.93 71.52) = 100.000% kept T QB SER 117 - QD PHE 60 11.55 +/- 0.30 0.012% * 1.0168% (0.90 10.00 0.02 0.02) = 0.000% HB THR 94 - QD PHE 60 8.07 +/- 0.45 0.110% * 0.0552% (0.49 1.00 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 12.88 +/- 0.53 0.007% * 0.4255% (0.38 10.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 11.99 +/- 0.90 0.011% * 0.0733% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 13.49 +/- 0.38 0.005% * 0.0642% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 12.88 +/- 0.32 0.006% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.19, 7.19, 131.79 ppm): 1 diagonal assignment: * QD PHE 59 - QD PHE 59 (1.00) kept Peak 40 (6.35, 6.35, 121.95 ppm): 1 diagonal assignment: * HZ3 TRP 27 - HZ3 TRP 27 (1.00) kept Peak 43 (7.13, 7.13, 121.44 ppm): 1 diagonal assignment: * HZ3 TRP 87 - HZ3 TRP 87 (1.00) kept Peak 44 (7.70, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 69.3: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.736% * 92.9101% (0.69 1.00 69.26) = 99.995% kept HN TRP 87 - HZ3 TRP 87 6.73 +/- 0.12 0.260% * 1.6408% (0.61 0.02 69.26) = 0.005% HN ALA 91 - HZ3 TRP 87 13.89 +/- 0.84 0.004% * 0.8349% (0.31 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 20.74 +/- 1.73 0.000% * 1.5315% (0.57 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 21.52 +/- 0.76 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 20.27 +/- 0.41 0.000% * 1.0153% (0.38 0.02 0.02) = 0.000% Distance limit 3.59 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 21.05 +/- 1.91 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.37 A violated in 20 structures by 16.69 A, eliminated. Peak unassigned. Peak 47 (1.15, 8.58, 136.90 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 1.03, residual support = 5.23: QB ALA 20 - HE1 HIS 22 3.93 +/- 0.21 99.967% * 92.9283% (0.76 1.03 5.23) = 99.999% kept QG2 VAL 107 - HE1 HIS 22 17.26 +/- 1.53 0.017% * 2.2319% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 18.58 +/- 0.34 0.009% * 0.5883% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 23.03 +/- 1.02 0.003% * 1.2413% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 22.61 +/- 1.55 0.003% * 0.6560% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 28.92 +/- 1.42 0.001% * 2.3542% (1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 1 structures by 0.32 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.299, support = 4.6, residual support = 39.3: HN ASN 28 - HD1 TRP 27 3.57 +/- 0.62 96.013% * 33.5833% (0.25 4.76 42.08) = 93.337% kept HN GLU- 25 - HD1 TRP 27 6.68 +/- 0.28 3.496% * 65.7746% (0.99 2.34 0.16) = 6.655% kept HN ASP- 44 - HD1 TRP 27 9.14 +/- 0.16 0.487% * 0.5548% (0.98 0.02 0.02) = 0.008% HN ALA 110 - HD1 TRP 27 19.83 +/- 0.63 0.005% * 0.0873% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 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 = 1.72, residual support = 94.5: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 1.72 94.47) = 100.000% kept Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.35, 7.32, 120.14 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 1.23, residual support = 94.5: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.998% * 99.7475% (0.89 1.23 94.47) = 100.000% kept HZ3 TRP 27 - HN LEU 67 15.48 +/- 1.53 0.002% * 0.2525% (0.14 0.02 0.02) = 0.000% Distance limit 3.64 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 = 3.42, residual support = 94.5: HA TRP 27 - HE3 TRP 27 2.85 +/- 1.21 99.892% * 98.2298% (0.96 3.42 94.47) = 100.000% kept HA ALA 91 - HE3 TRP 27 16.18 +/- 1.59 0.031% * 0.5899% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 17.36 +/- 0.65 0.014% * 0.5494% (0.91 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 17.30 +/- 0.80 0.016% * 0.0894% (0.15 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 15.92 +/- 0.58 0.015% * 0.0855% (0.14 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 18.00 +/- 0.77 0.012% * 0.0918% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 21.46 +/- 1.42 0.005% * 0.2234% (0.37 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 16.98 +/- 0.49 0.012% * 0.0143% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 24.29 +/- 0.67 0.001% * 0.0918% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 21.20 +/- 0.60 0.003% * 0.0348% (0.06 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 7 structures by 0.26 A, kept. Peak 52 (3.02, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.174, support = 4.06, residual support = 94.5: O HB3 TRP 27 - HE3 TRP 27 2.90 +/- 0.34 99.887% * 91.1991% (0.17 4.06 94.47) = 99.999% kept QE LYS+ 99 - HN LEU 67 10.49 +/- 0.78 0.064% * 0.3333% (0.13 0.02 0.02) = 0.000% QE LYS+ 99 - HE3 TRP 27 15.02 +/- 0.88 0.007% * 2.1423% (0.83 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 16.77 +/- 0.77 0.003% * 2.4752% (0.96 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 17.86 +/- 1.12 0.003% * 2.5421% (0.98 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 13.92 +/- 0.20 0.010% * 0.3957% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 12.62 +/- 0.72 0.021% * 0.0616% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 17.66 +/- 1.04 0.002% * 0.3956% (0.15 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 19.94 +/- 0.78 0.001% * 0.3851% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 18.54 +/- 0.97 0.002% * 0.0699% (0.03 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.647, support = 1.66, residual support = 11.9: QG1 VAL 43 - HE3 TRP 27 5.11 +/- 0.25 19.984% * 59.7474% (0.99 1.50 7.58) = 48.886% kept QD2 LEU 73 - HE3 TRP 27 4.71 +/- 0.42 31.584% * 26.6459% (0.28 2.41 18.38) = 34.457% kept HG LEU 31 - HE3 TRP 27 4.67 +/- 0.97 39.803% * 10.1456% (0.41 0.62 11.19) = 16.534% kept QD1 ILE 19 - HE3 TRP 27 7.35 +/- 1.03 2.674% * 0.3878% (0.48 0.02 0.02) = 0.042% QG1 VAL 41 - HE3 TRP 27 8.55 +/- 0.91 0.832% * 0.7536% (0.94 0.02 0.02) = 0.026% QG2 THR 46 - HE3 TRP 27 8.99 +/- 0.74 0.839% * 0.6654% (0.83 0.02 0.02) = 0.023% QG2 VAL 18 - HE3 TRP 27 9.45 +/- 0.65 0.518% * 0.7354% (0.91 0.02 0.02) = 0.016% QG2 VAL 18 - HN LEU 67 7.04 +/- 0.66 2.848% * 0.1144% (0.14 0.02 0.02) = 0.013% QG1 VAL 41 - HN LEU 67 11.80 +/- 0.16 0.121% * 0.1173% (0.15 0.02 0.02) = 0.001% QD2 LEU 73 - HN LEU 67 9.63 +/- 0.35 0.409% * 0.0345% (0.04 0.02 0.02) = 0.001% QG1 VAL 43 - HN LEU 67 12.07 +/- 0.16 0.108% * 0.1240% (0.15 0.02 0.02) = 0.001% QD1 ILE 19 - HN LEU 67 11.81 +/- 0.88 0.144% * 0.0603% (0.08 0.02 0.02) = 0.000% QD2 LEU 104 - HE3 TRP 27 14.81 +/- 0.27 0.031% * 0.2717% (0.34 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 15.12 +/- 0.38 0.029% * 0.1035% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 13.33 +/- 0.62 0.058% * 0.0423% (0.05 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 16.66 +/- 0.94 0.017% * 0.0510% (0.06 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.442, support = 5.05, residual support = 16.4: QD1 LEU 73 - HE3 TRP 27 2.65 +/- 0.59 74.935% * 45.7375% (0.37 5.69 18.38) = 84.290% kept QD2 LEU 80 - HE3 TRP 27 4.84 +/- 1.09 11.044% * 31.6348% (0.76 1.93 5.92) = 8.592% kept QG1 VAL 83 - HE3 TRP 27 4.56 +/- 1.02 13.559% * 21.3419% (0.89 1.11 5.28) = 7.117% kept QG2 ILE 89 - HE3 TRP 27 9.43 +/- 1.20 0.075% * 0.1190% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 67 6.51 +/- 0.34 0.326% * 0.0250% (0.06 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 12.07 +/- 0.44 0.008% * 0.1606% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 14.41 +/- 0.48 0.003% * 0.4049% (0.94 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.31 +/- 0.76 0.021% * 0.0484% (0.11 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 10.93 +/- 0.71 0.015% * 0.0630% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 17.25 +/- 0.65 0.001% * 0.3108% (0.72 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 11.78 +/- 0.30 0.010% * 0.0250% (0.06 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 17.95 +/- 0.65 0.001% * 0.0597% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 18.15 +/- 0.77 0.001% * 0.0509% (0.12 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 17.47 +/- 0.30 0.001% * 0.0185% (0.04 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.12, 7.32, 120.14 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 0.75, residual support = 1.99: QG2 VAL 75 - HE3 TRP 27 2.74 +/- 0.70 98.726% * 97.2597% (0.72 0.75 1.99) = 99.988% kept QG2 VAL 42 - HE3 TRP 27 8.85 +/- 1.26 0.466% * 2.0221% (0.56 0.02 0.02) = 0.010% QG2 VAL 42 - HN LEU 67 7.01 +/- 0.39 0.799% * 0.3146% (0.09 0.02 0.02) = 0.003% QG2 VAL 75 - HN LEU 67 14.36 +/- 0.36 0.009% * 0.4036% (0.11 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.52, residual support = 33.5: O T HB2 HIS 22 - HD2 HIS 22 3.73 +/- 0.32 99.990% * 99.9216% (0.92 10.00 2.52 33.48) = 100.000% kept HA LEU 63 - HD2 HIS 22 18.73 +/- 0.76 0.007% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 22.78 +/- 1.79 0.002% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 3.14, residual support = 33.5: O T HB3 HIS 22 - HD2 HIS 22 3.60 +/- 0.24 99.986% * 99.8217% (0.45 10.00 3.14 33.48) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 17.50 +/- 2.86 0.014% * 0.1783% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.865, support = 0.02, residual support = 0.02: QE LYS+ 74 - HD2 HIS 22 8.15 +/- 1.59 66.868% * 29.7119% (0.92 0.02 0.02) = 76.820% kept HB3 ASP- 78 - HD2 HIS 22 10.08 +/- 1.28 18.289% * 19.5221% (0.61 0.02 0.02) = 13.805% kept QB CYS 50 - HD2 HIS 22 12.54 +/- 1.70 6.944% * 28.8658% (0.90 0.02 0.02) = 7.751% kept HB2 PHE 72 - HD2 HIS 22 12.04 +/- 0.76 7.668% * 4.9662% (0.15 0.02 0.02) = 1.472% kept HB3 ASN 69 - HD2 HIS 22 22.01 +/- 0.46 0.231% * 16.9340% (0.53 0.02 0.02) = 0.151% Distance limit 4.40 A violated in 20 structures by 3.15 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.11, residual support = 5.23: T QB ALA 20 - HD2 HIS 22 3.41 +/- 0.64 99.935% * 98.9678% (0.28 10.00 2.11 5.23) = 100.000% kept QG2 VAL 107 - HD2 HIS 22 16.21 +/- 1.55 0.017% * 0.3088% (0.87 1.00 0.02 0.02) = 0.000% QG2 THR 94 - HD2 HIS 22 14.07 +/- 1.41 0.041% * 0.0704% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 19.75 +/- 1.08 0.005% * 0.3435% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 26.76 +/- 1.35 0.001% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 24.97 +/- 2.03 0.001% * 0.0792% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.06 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 19.08 +/- 1.73 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.35 A violated in 20 structures by 14.73 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 3.06, residual support = 6.85: HA CYS 21 - HD2 HIS 22 3.49 +/- 0.56 99.704% * 97.2870% (0.95 3.06 6.85) = 99.999% kept HA ALA 47 - HD2 HIS 22 11.50 +/- 1.74 0.230% * 0.1870% (0.28 0.02 0.02) = 0.000% HA CYS 50 - HD2 HIS 22 15.99 +/- 2.01 0.030% * 0.6362% (0.95 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 16.50 +/- 1.66 0.020% * 0.6726% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 22.06 +/- 2.04 0.004% * 0.6491% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 18.79 +/- 1.91 0.010% * 0.1331% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 23.69 +/- 0.89 0.002% * 0.4351% (0.65 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.986, support = 0.0198, residual support = 41.6: HA ASN 28 - HD1 TRP 27 3.80 +/- 1.31 96.053% * 16.2316% (1.00 0.02 42.08) = 98.822% kept HA THR 26 - HD1 TRP 27 7.55 +/- 0.67 2.694% * 4.5230% (0.28 0.02 22.15) = 0.772% HA LYS+ 81 - HD1 TRP 27 10.99 +/- 2.03 0.988% * 3.2194% (0.20 0.02 0.02) = 0.202% HA ALA 34 - HD1 TRP 27 12.72 +/- 1.59 0.104% * 15.0170% (0.92 0.02 0.02) = 0.099% HA1 GLY 101 - HD1 TRP 27 14.41 +/- 2.52 0.109% * 12.4323% (0.76 0.02 0.02) = 0.086% HA LEU 115 - HD1 TRP 27 21.82 +/- 0.52 0.006% * 16.1238% (0.99 0.02 0.02) = 0.006% HA ARG+ 54 - HD1 TRP 27 22.15 +/- 1.36 0.008% * 11.1744% (0.69 0.02 0.02) = 0.005% HA GLU- 36 - HD1 TRP 27 15.49 +/- 1.65 0.034% * 2.2016% (0.14 0.02 0.02) = 0.005% HA GLU- 114 - HD1 TRP 27 24.92 +/- 0.68 0.003% * 9.8669% (0.61 0.02 0.02) = 0.002% HA ALA 124 - HD1 TRP 27 27.66 +/- 2.04 0.001% * 9.2100% (0.57 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 13 structures by 0.46 A, eliminated. Peak unassigned. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.79, residual support = 22.6: HA VAL 24 - HD1 TRP 27 3.91 +/- 0.63 99.907% * 99.4899% (1.00 4.79 22.61) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 15.52 +/- 1.42 0.067% * 0.2858% (0.69 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 21.28 +/- 2.25 0.012% * 0.1419% (0.34 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 18.69 +/- 0.61 0.014% * 0.0823% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 7 structures by 0.31 A, kept. Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.33, residual support = 94.5: O T HB2 TRP 27 - HD1 TRP 27 2.86 +/- 0.33 99.964% * 99.7544% (0.65 10.00 3.33 94.47) = 100.000% kept HA THR 77 - HD1 TRP 27 11.00 +/- 1.77 0.035% * 0.1459% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 18.90 +/- 0.89 0.001% * 0.0998% (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 65 (2.98, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.75, residual support = 94.5: O T HB3 TRP 27 - HD1 TRP 27 3.63 +/- 0.19 99.948% * 99.6316% (0.73 10.00 3.75 94.47) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 15.17 +/- 1.71 0.025% * 0.1369% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 15.53 +/- 0.62 0.019% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 17.50 +/- 0.54 0.008% * 0.1267% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.698, support = 2.58, residual support = 22.6: QG2 VAL 24 - HD1 TRP 27 3.70 +/- 0.66 68.143% * 69.4759% (0.76 1.00 2.61 22.61) = 85.462% kept QG1 VAL 24 - HD1 TRP 27 4.49 +/- 0.72 31.841% * 25.2913% (0.31 1.00 2.36 22.61) = 14.537% kept T QG1 VAL 107 - HD1 TRP 27 16.51 +/- 0.29 0.010% * 4.5010% (0.65 10.00 0.02 0.02) = 0.001% HG LEU 63 - HD1 TRP 27 19.37 +/- 1.04 0.005% * 0.4220% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 26.66 +/- 0.79 0.001% * 0.1549% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 27.55 +/- 0.80 0.000% * 0.1549% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.04 A, kept. Peak 67 (0.60, 7.19, 127.61 ppm): 7 chemical-shift based assignments, quality = 0.751, support = 3.38, residual support = 7.51: QG1 VAL 83 - HD1 TRP 27 3.19 +/- 1.60 67.176% * 43.3645% (0.80 3.51 5.28) = 78.440% kept QD1 LEU 73 - HD1 TRP 27 5.55 +/- 1.16 27.444% * 22.7996% (0.49 3.03 18.38) = 16.848% kept QD2 LEU 80 - HD1 TRP 27 4.51 +/- 1.32 5.292% * 33.0607% (0.87 2.47 5.92) = 4.711% kept QD1 LEU 104 - HD1 TRP 27 15.45 +/- 1.25 0.017% * 0.3060% (0.99 0.02 0.02) = 0.000% QG2 ILE 89 - HD1 TRP 27 10.29 +/- 1.06 0.052% * 0.0611% (0.20 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 14.61 +/- 0.69 0.016% * 0.1503% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 19.86 +/- 0.68 0.002% * 0.2578% (0.84 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.09 A, kept. Peak 68 (0.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.896, support = 1.27, residual support = 7.53: QG2 VAL 83 - HD1 TRP 27 4.80 +/- 1.46 54.383% * 56.8869% (1.00 1.26 5.28) = 61.874% kept QD2 LEU 31 - HD1 TRP 27 5.01 +/- 1.13 45.055% * 42.3016% (0.73 1.29 11.19) = 38.117% kept QD1 ILE 89 - HD1 TRP 27 9.15 +/- 1.04 0.562% * 0.8115% (0.90 0.02 0.02) = 0.009% Distance limit 3.95 A violated in 0 structures by 0.06 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 94.5: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.991% * 99.5468% (0.28 10.00 1.09 94.47) = 100.000% kept HZ PHE 72 - HH2 TRP 27 12.58 +/- 1.67 0.009% * 0.4532% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.19 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 = 94.5: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 94.47) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.32, 6.35, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 1.23, residual support = 94.5: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.913% * 95.7756% (1.00 1.23 94.47) = 99.999% kept HN THR 23 - HZ3 TRP 27 8.67 +/- 0.30 0.058% * 0.9470% (0.61 0.02 2.07) = 0.001% QE PHE 95 - HZ3 TRP 27 11.30 +/- 0.73 0.013% * 1.0100% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 12.06 +/- 1.78 0.013% * 0.3476% (0.22 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 18.98 +/- 0.79 0.001% * 1.5304% (0.98 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 15.48 +/- 1.53 0.002% * 0.3893% (0.25 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.922, support = 1.16, residual support = 7.57: T QG1 VAL 43 - HH2 TRP 27 2.21 +/- 0.60 97.952% * 88.3310% (0.92 10.00 1.16 7.58) = 99.904% kept HG LEU 31 - HH2 TRP 27 5.08 +/- 1.29 0.741% * 11.0891% (0.65 1.00 2.08 11.19) = 0.095% QD2 LEU 73 - HH2 TRP 27 5.52 +/- 0.83 1.082% * 0.0802% (0.49 1.00 0.02 18.38) = 0.001% QG1 VAL 41 - HH2 TRP 27 6.60 +/- 1.48 0.142% * 0.1644% (1.00 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 10.11 +/- 0.62 0.035% * 0.0999% (0.61 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 27 9.90 +/- 0.94 0.020% * 0.1196% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 9.99 +/- 1.22 0.015% * 0.0458% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 11.64 +/- 0.54 0.009% * 0.0289% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 14.12 +/- 0.43 0.004% * 0.0411% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.907, support = 2.57, residual support = 7.93: T QG1 VAL 43 - HZ3 TRP 27 3.76 +/- 0.39 52.582% * 89.4507% (0.92 10.00 2.61 7.58) = 95.557% kept QD2 LEU 73 - HZ3 TRP 27 4.31 +/- 0.92 29.255% * 4.3403% (0.49 1.00 1.84 18.38) = 2.580% kept HG LEU 31 - HZ3 TRP 27 5.03 +/- 1.46 15.472% * 5.9151% (0.65 1.00 1.89 11.19) = 1.859% kept QG1 VAL 41 - HZ3 TRP 27 7.57 +/- 1.61 0.984% * 0.0967% (1.00 1.00 0.02 0.02) = 0.002% QG2 THR 46 - HZ3 TRP 27 9.06 +/- 0.98 0.658% * 0.0588% (0.61 1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HZ3 TRP 27 8.86 +/- 0.90 0.357% * 0.0704% (0.73 1.00 0.02 0.02) = 0.001% QD1 ILE 19 - HZ3 TRP 27 8.23 +/- 1.54 0.635% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 14.23 +/- 0.52 0.026% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 13.21 +/- 0.56 0.032% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.891, support = 3.1, residual support = 18.3: T QD1 LEU 73 - HZ3 TRP 27 2.79 +/- 1.20 76.803% * 94.6369% (0.90 10.00 3.12 18.38) = 99.301% kept QD2 LEU 80 - HZ3 TRP 27 6.36 +/- 1.35 13.111% * 3.8812% (0.53 1.00 1.40 5.92) = 0.695% QD1 LEU 80 - HZ3 TRP 27 7.09 +/- 1.68 6.951% * 0.0163% (0.15 1.00 0.02 5.92) = 0.002% QG2 VAL 41 - HZ3 TRP 27 5.02 +/- 1.59 1.833% * 0.0293% (0.28 1.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HZ3 TRP 27 10.62 +/- 0.62 0.056% * 0.9464% (0.90 10.00 0.02 0.02) = 0.001% QD2 LEU 98 - HZ3 TRP 27 6.10 +/- 0.72 1.196% * 0.0163% (0.15 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 12.80 +/- 0.80 0.018% * 0.3257% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 11.88 +/- 0.91 0.026% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 15.84 +/- 0.61 0.007% * 0.0597% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.05 A, kept. Peak 75 (0.08, 6.35, 121.95 ppm): 3 chemical-shift based assignments, quality = 0.769, support = 2.47, residual support = 11.1: T QD2 LEU 31 - HZ3 TRP 27 3.66 +/- 1.83 64.878% * 95.9914% (0.76 10.00 2.51 11.19) = 97.904% kept QG2 VAL 83 - HZ3 TRP 27 4.82 +/- 1.77 34.168% * 3.8997% (1.00 1.00 0.62 5.28) = 2.095% kept QD1 ILE 89 - HZ3 TRP 27 7.49 +/- 2.02 0.954% * 0.1090% (0.87 1.00 0.02 0.02) = 0.002% Distance limit 3.88 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 = 0.834, support = 1.59, residual support = 9.4: QD2 LEU 31 - HH2 TRP 27 3.90 +/- 1.52 64.412% * 52.4321% (0.76 1.76 11.19) = 69.715% kept QG2 VAL 83 - HH2 TRP 27 4.79 +/- 1.19 31.224% * 46.8930% (1.00 1.21 5.28) = 30.224% kept QD1 ILE 89 - HH2 TRP 27 6.65 +/- 1.59 4.364% * 0.6750% (0.87 0.02 0.02) = 0.061% Distance limit 3.87 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 = 0.894, support = 2.03, residual support = 16.4: QD1 LEU 73 - HH2 TRP 27 4.26 +/- 0.66 24.035% * 63.1769% (1.00 2.12 18.38) = 84.705% kept QG1 VAL 83 - HH2 TRP 27 5.37 +/- 1.14 25.573% * 7.6406% (0.15 1.66 5.28) = 10.900% kept QD2 LEU 80 - HH2 TRP 27 7.32 +/- 1.00 2.736% * 27.3507% (0.76 1.20 5.92) = 4.175% kept QG2 VAL 41 - HH2 TRP 27 4.22 +/- 1.46 47.420% * 0.0808% (0.14 0.02 0.02) = 0.214% QD1 LEU 63 - HH2 TRP 27 10.43 +/- 0.71 0.111% * 0.5960% (1.00 0.02 0.02) = 0.004% QD2 LEU 63 - HH2 TRP 27 11.65 +/- 0.89 0.056% * 0.3623% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HH2 TRP 27 11.54 +/- 0.78 0.060% * 0.3143% (0.53 0.02 0.02) = 0.001% QD2 LEU 115 - HH2 TRP 27 15.70 +/- 0.64 0.010% * 0.4783% (0.80 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.01 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.09, residual support = 94.5: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 10.00 1.09 94.47) = 100.000% kept Distance limit 3.32 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 = 0.978, support = 0.778, residual support = 6.8: HZ2 TRP 87 - HZ2 TRP 27 2.54 +/- 0.46 99.395% * 24.7501% (0.98 0.75 6.24) = 98.440% kept HD21 ASN 28 - HZ2 TRP 27 6.40 +/- 0.32 0.523% * 74.5016% (0.87 2.55 42.08) = 1.558% kept QE PHE 60 - HZ2 TRP 27 9.59 +/- 0.62 0.079% * 0.4625% (0.69 0.02 0.02) = 0.001% HN LEU 63 - HZ2 TRP 27 16.99 +/- 0.44 0.002% * 0.1679% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 19.19 +/- 0.67 0.001% * 0.1179% (0.18 0.02 0.02) = 0.000% Distance limit 4.24 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 = 94.5: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 94.47) = 100.000% kept Distance limit 4.18 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 = 6.24: HE1 TRP 87 - HZ2 TRP 27 4.14 +/- 0.18 100.000% *100.0000% (0.92 2.00 6.24) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.08 A, kept. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 1.38, residual support = 7.89: T QG2 VAL 43 - HZ2 TRP 27 2.68 +/- 0.46 90.978% * 51.3996% (0.90 10.00 1.15 7.58) = 91.427% kept T QD2 LEU 31 - HZ2 TRP 27 4.22 +/- 0.66 9.022% * 48.6004% (0.49 10.00 3.82 11.19) = 8.573% kept Distance limit 3.70 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 = 0.9, support = 2.58, residual support = 9.61: T QD1 ILE 89 - QD PHE 45 2.44 +/- 0.23 84.817% * 85.6582% (0.90 10.00 2.57 9.79) = 97.119% kept QG2 VAL 83 - QD PHE 45 3.40 +/- 0.44 15.098% * 14.2724% (1.00 1.00 2.99 3.50) = 2.881% kept QD2 LEU 31 - QD PHE 45 7.89 +/- 0.35 0.085% * 0.0694% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.09, 6.68, 130.18 ppm): 3 chemical-shift based assignments, quality = 0.977, support = 2.51, residual support = 4.94: QG2 VAL 83 - QE PHE 45 2.04 +/- 0.55 81.176% * 43.6677% (0.98 2.34 3.50) = 77.117% kept QD1 ILE 89 - QE PHE 45 2.70 +/- 0.24 18.749% * 56.1017% (0.97 3.06 9.79) = 22.883% kept QD2 LEU 31 - QE PHE 45 6.60 +/- 0.39 0.075% * 0.2306% (0.61 0.02 0.02) = 0.000% Distance limit 3.50 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 = 17.3: T QG1 VAL 75 - QD PHE 45 2.53 +/- 0.50 99.972% * 99.9034% (1.00 10.00 2.96 17.33) = 100.000% kept QD1 LEU 115 - QD PHE 45 10.78 +/- 0.45 0.028% * 0.0966% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 17.3: T HB VAL 75 - QD PHE 45 3.63 +/- 0.31 98.253% * 99.7392% (0.99 10.00 2.00 17.33) = 99.999% kept HG3 LYS+ 74 - QD PHE 45 7.94 +/- 0.29 1.009% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD PHE 45 9.39 +/- 0.31 0.369% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD PHE 45 10.79 +/- 0.47 0.156% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD PHE 45 11.87 +/- 0.40 0.090% * 0.0610% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 12.36 +/- 0.43 0.072% * 0.0343% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 12.95 +/- 0.26 0.052% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.03 A, kept. Peak 87 (1.32, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.636, support = 2.3, residual support = 8.82: T QG2 THR 77 - QD PHE 45 2.91 +/- 0.41 89.287% * 76.1631% (0.65 10.00 2.25 8.70) = 97.615% kept T HB3 ASP- 44 - QD PHE 45 4.60 +/- 0.11 7.123% * 23.2995% (0.20 10.00 4.41 13.44) = 2.382% kept HB3 LEU 80 - QD PHE 45 5.60 +/- 0.94 3.129% * 0.0442% (0.38 1.00 0.02 0.02) = 0.002% QB ALA 88 - QD PHE 45 7.54 +/- 0.30 0.382% * 0.1136% (0.97 1.00 0.02 0.02) = 0.001% HB2 LEU 31 - QD PHE 45 11.63 +/- 0.46 0.026% * 0.0619% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD PHE 45 11.20 +/- 0.52 0.036% * 0.0327% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 13.63 +/- 0.85 0.013% * 0.0714% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 16.50 +/- 0.39 0.003% * 0.1021% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 19.96 +/- 0.37 0.001% * 0.1114% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.20, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 0.75, residual support = 22.8: QG2 THR 94 - QD PHE 45 4.20 +/- 0.45 54.124% * 67.1270% (0.80 0.75 27.01) = 75.429% kept HG12 ILE 89 - QD PHE 45 4.36 +/- 0.40 45.731% * 25.8744% (0.31 0.75 9.79) = 24.566% kept HB3 LEU 71 - QD PHE 45 12.74 +/- 0.60 0.073% * 2.2157% (0.99 0.02 0.02) = 0.003% HG3 LYS+ 111 - QD PHE 45 13.50 +/- 0.71 0.047% * 0.8390% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 112 - QD PHE 45 17.23 +/- 0.62 0.011% * 2.2355% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QD PHE 45 16.64 +/- 0.76 0.014% * 1.7084% (0.76 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 89 (0.45, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.31, residual support = 17.3: T QG1 VAL 75 - QE PHE 45 2.93 +/- 0.30 99.974% * 99.9191% (0.90 10.00 2.31 17.33) = 100.000% kept QD1 LEU 115 - QE PHE 45 12.08 +/- 0.57 0.026% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.53, support = 0.264, residual support = 6.55: HB ILE 89 - QE PHE 45 4.00 +/- 0.69 6.075% * 89.7249% (0.61 0.39 9.79) = 66.835% kept HB VAL 43 - QE PHE 45 2.16 +/- 0.58 93.871% * 2.8802% (0.38 0.02 0.02) = 33.152% kept QD LYS+ 81 - QE PHE 45 9.80 +/- 0.92 0.031% * 2.3686% (0.31 0.02 0.02) = 0.009% QG1 ILE 56 - QE PHE 45 9.92 +/- 0.56 0.017% * 1.1841% (0.15 0.02 0.02) = 0.002% HB2 LYS+ 99 - QE PHE 45 13.54 +/- 0.52 0.003% * 2.1337% (0.28 0.02 0.02) = 0.001% HB3 LYS+ 99 - QE PHE 45 13.79 +/- 0.56 0.003% * 1.7085% (0.22 0.02 0.02) = 0.001% Distance limit 4.13 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 = 4.24: HB3 MET 96 - QE PHE 45 3.25 +/- 0.65 99.866% * 93.6217% (0.45 2.00 4.24) = 99.998% kept HB VAL 18 - QE PHE 45 11.88 +/- 0.92 0.067% * 1.4345% (0.69 0.02 0.02) = 0.001% HB2 LEU 40 - QE PHE 45 13.28 +/- 0.60 0.033% * 1.7443% (0.84 0.02 0.02) = 0.001% HB3 ARG+ 54 - QE PHE 45 16.33 +/- 0.83 0.011% * 1.9277% (0.92 0.02 0.02) = 0.000% HB2 LEU 67 - QE PHE 45 14.60 +/- 0.76 0.019% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 18.85 +/- 1.99 0.004% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 1 structures by 0.04 A, kept. Peak 92 (2.24, 6.68, 130.18 ppm): 10 chemical-shift based assignments, quality = 0.222, support = 0.749, residual support = 4.23: T HB2 MET 96 - QE PHE 45 3.75 +/- 0.22 95.594% * 75.6618% (0.22 10.00 0.75 4.24) = 99.835% kept HB3 ASP- 76 - QE PHE 45 9.03 +/- 0.44 0.559% * 18.8396% (0.73 1.00 0.57 0.02) = 0.145% QG GLN 90 - QE PHE 45 7.08 +/- 0.85 3.153% * 0.2018% (0.22 1.00 0.02 0.02) = 0.009% T HB3 PHE 72 - QE PHE 45 10.35 +/- 0.68 0.242% * 1.5871% (0.18 10.00 0.02 0.02) = 0.005% HG3 MET 92 - QE PHE 45 11.25 +/- 1.44 0.234% * 0.8746% (0.97 1.00 0.02 0.02) = 0.003% HB2 ASP- 105 - QE PHE 45 11.62 +/- 0.64 0.112% * 0.8366% (0.92 1.00 0.02 0.02) = 0.001% HB2 GLU- 29 - QE PHE 45 13.34 +/- 0.93 0.058% * 0.8128% (0.90 1.00 0.02 0.02) = 0.001% HG2 GLU- 100 - QE PHE 45 16.13 +/- 0.73 0.017% * 0.5863% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE PHE 45 15.69 +/- 0.98 0.018% * 0.4768% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 17.15 +/- 1.85 0.013% * 0.1226% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.41 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 = 77.0: O T HZ PHE 45 - QE PHE 45 2.18 +/- 0.00 93.536% * 99.7396% (0.53 10.00 1.00 77.06) = 99.982% kept HZ3 TRP 27 - QE PHE 45 4.94 +/- 1.56 6.464% * 0.2604% (0.69 1.00 0.02 0.02) = 0.018% Distance limit 3.33 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 = 77.1: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.998% * 98.1497% (0.65 3.22 77.06) = 100.000% kept HD2 HIS 122 - QE PHE 45 13.99 +/- 0.70 0.002% * 0.8457% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 20.22 +/- 1.14 0.000% * 0.8180% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 18.28 +/- 1.16 0.000% * 0.1866% (0.20 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.75, residual support = 4.23: HB3 MET 96 - QD PHE 45 4.45 +/- 0.40 99.099% * 91.2001% (0.80 0.75 4.24) = 99.987% kept HB VAL 18 - QD PHE 45 10.98 +/- 0.76 0.564% * 1.0360% (0.34 0.02 0.02) = 0.006% HB2 LEU 40 - QD PHE 45 14.30 +/- 0.54 0.100% * 3.0372% (1.00 0.02 0.02) = 0.003% HB3 ARG+ 54 - QD PHE 45 14.19 +/- 0.83 0.120% * 1.8422% (0.61 0.02 0.02) = 0.002% HB2 LEU 67 - QD PHE 45 14.63 +/- 0.64 0.088% * 0.4686% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 18.80 +/- 1.98 0.025% * 1.4784% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 25.19 +/- 3.02 0.005% * 0.9374% (0.31 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 3 structures by 0.21 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.854, support = 0.0198, residual support = 3.68: HB2 MET 96 - QD PHE 45 5.22 +/- 0.31 84.253% * 16.7655% (0.87 0.02 4.24) = 86.727% kept HB3 ASP- 76 - QD PHE 45 7.58 +/- 0.24 9.467% * 17.8418% (0.92 0.02 0.02) = 10.370% kept HG3 MET 92 - QD PHE 45 9.45 +/- 1.32 4.565% * 6.5929% (0.34 0.02 0.02) = 1.848% kept HB2 ASP- 105 - QD PHE 45 11.78 +/- 0.35 0.684% * 14.0348% (0.73 0.02 0.02) = 0.590% HB VAL 70 - QD PHE 45 13.55 +/- 0.51 0.291% * 8.6652% (0.45 0.02 0.02) = 0.155% QG GLN 17 - QD PHE 45 14.10 +/- 0.80 0.242% * 7.2539% (0.38 0.02 0.02) = 0.108% HB2 GLU- 25 - QD PHE 45 14.11 +/- 0.59 0.235% * 5.3738% (0.28 0.02 0.02) = 0.078% HG2 GLU- 100 - QD PHE 45 17.79 +/- 0.77 0.056% * 18.6526% (0.97 0.02 0.02) = 0.064% HB2 GLU- 29 - QD PHE 45 14.44 +/- 0.89 0.206% * 4.8194% (0.25 0.02 0.02) = 0.061% Distance limit 4.59 A violated in 10 structures by 0.51 A, eliminated. Peak unassigned. Peak 97 (2.43, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 77.1: O T HB3 PHE 45 - QD PHE 45 2.34 +/- 0.15 99.869% * 99.5701% (0.80 10.00 4.62 77.06) = 100.000% kept HB3 ASP- 86 - QD PHE 45 7.86 +/- 0.49 0.080% * 0.1079% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - QD PHE 45 8.58 +/- 0.39 0.046% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 13.81 +/- 0.49 0.003% * 0.0996% (0.80 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 15.45 +/- 0.60 0.001% * 0.1200% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 14.80 +/- 0.54 0.002% * 0.0557% (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 98 (3.06, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.92, residual support = 77.1: O T HB2 PHE 45 - QD PHE 45 2.63 +/- 0.06 99.867% * 99.8423% (0.97 10.00 3.92 77.06) = 100.000% kept HB2 CYS 21 - QD PHE 45 8.11 +/- 0.56 0.128% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 13.68 +/- 0.66 0.005% * 0.1032% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 27.0: HB THR 94 - QD PHE 45 3.99 +/- 0.68 94.993% * 93.8952% (0.69 2.96 27.01) = 99.973% kept QB SER 85 - QD PHE 45 8.30 +/- 0.49 1.811% * 0.8745% (0.95 0.02 0.02) = 0.018% HA ALA 88 - QD PHE 45 7.92 +/- 0.31 2.315% * 0.1426% (0.15 0.02 0.02) = 0.004% QB SER 48 - QD PHE 45 10.45 +/- 0.36 0.419% * 0.7403% (0.80 0.02 0.02) = 0.003% HD2 PRO 52 - QD PHE 45 11.66 +/- 1.17 0.240% * 0.2853% (0.31 0.02 0.02) = 0.001% HA2 GLY 51 - QD PHE 45 14.05 +/- 0.42 0.068% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 16.59 +/- 0.38 0.025% * 0.8291% (0.90 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 17.80 +/- 0.58 0.017% * 0.8745% (0.95 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 15.04 +/- 0.53 0.042% * 0.2570% (0.28 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 18.78 +/- 0.54 0.011% * 0.8922% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 17.80 +/- 0.66 0.016% * 0.5607% (0.61 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 15.42 +/- 0.46 0.042% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 2 structures by 0.18 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 3.81, residual support = 13.4: HA ASP- 44 - QD PHE 45 2.80 +/- 0.35 96.243% * 92.7663% (0.34 3.81 13.44) = 99.983% kept HB THR 77 - QD PHE 45 5.29 +/- 0.54 3.036% * 0.3973% (0.28 0.02 8.70) = 0.014% HA ASP- 86 - QD PHE 45 9.12 +/- 0.34 0.105% * 1.4007% (0.98 0.02 0.02) = 0.002% HA TRP 87 - QD PHE 45 7.60 +/- 0.33 0.383% * 0.2205% (0.15 0.02 0.02) = 0.001% HA SER 85 - QD PHE 45 8.17 +/- 0.55 0.199% * 0.3973% (0.28 0.02 0.02) = 0.001% HA LEU 104 - QD PHE 45 14.31 +/- 0.27 0.007% * 1.1936% (0.84 0.02 0.02) = 0.000% HA ILE 103 - QD PHE 45 11.61 +/- 0.32 0.025% * 0.2828% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 19.41 +/- 1.41 0.001% * 1.4259% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 23.82 +/- 1.72 0.000% * 1.3791% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 25.48 +/- 2.86 0.000% * 0.5363% (0.38 0.02 0.02) = 0.000% Distance limit 4.46 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 = 77.1: HA PHE 45 - QD PHE 45 3.02 +/- 0.35 99.543% * 96.5637% (0.25 4.62 77.06) = 99.997% kept HA MET 92 - QD PHE 45 7.75 +/- 0.49 0.396% * 0.4180% (0.25 0.02 0.02) = 0.002% HA VAL 41 - QD PHE 45 10.76 +/- 0.17 0.056% * 1.3422% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 16.34 +/- 0.88 0.005% * 1.6762% (1.00 0.02 0.02) = 0.000% Distance limit 4.37 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 = 4.87, residual support = 73.4: HN PHE 45 - QD PHE 45 2.24 +/- 0.31 92.763% * 55.9854% (0.45 4.93 77.06) = 94.319% kept HN ASP- 44 - QD PHE 45 3.81 +/- 0.36 7.204% * 43.4200% (0.45 3.82 13.44) = 5.681% kept HN ALA 110 - QD PHE 45 9.13 +/- 0.59 0.029% * 0.3480% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 12.26 +/- 0.49 0.004% * 0.2466% (0.49 0.02 0.02) = 0.000% Distance limit 4.34 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 = 77.1: O QE PHE 45 - HZ PHE 45 2.18 +/- 0.00 99.994% * 97.6566% (0.98 1.00 77.06) = 100.000% kept QD PHE 72 - HZ PHE 45 11.25 +/- 0.59 0.006% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 20.14 +/- 1.34 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.528, support = 4.42, residual support = 58.8: HN TRP 49 - HD1 TRP 49 2.72 +/- 0.56 84.799% * 34.6234% (0.38 4.75 77.46) = 74.784% kept HN CYS 50 - HD1 TRP 49 4.82 +/- 1.71 15.197% * 65.1411% (0.98 3.42 3.49) = 25.216% kept HN VAL 83 - HD1 TRP 49 15.97 +/- 0.72 0.003% * 0.2355% (0.61 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 2.04, residual support = 77.5: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 2.04 77.46) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 107 (7.16, 7.49, 115.54 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 1.0, residual support = 77.5: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 77.46) = 100.000% kept QD PHE 97 - HZ2 TRP 49 18.66 +/- 0.91 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 22.90 +/- 1.59 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 108 (11.08, 7.49, 115.54 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.0, residual support = 77.5: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 77.46) = 100.000% kept Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 109 (7.49, 7.18, 125.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 77.5: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 77.46) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 24.92 +/- 1.35 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.941, support = 1.23, residual support = 5.52: QG2 VAL 83 - HZ PHE 45 2.82 +/- 0.71 67.263% * 50.1910% (0.99 1.17 3.50) = 67.903% kept QD1 ILE 89 - HZ PHE 45 3.33 +/- 0.58 32.488% * 49.1138% (0.84 1.35 9.79) = 32.094% kept QD2 LEU 31 - HZ PHE 45 7.21 +/- 0.45 0.248% * 0.6951% (0.80 0.02 0.02) = 0.003% Distance limit 4.24 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 = 3.73, residual support = 77.5: O T HB2 TRP 49 - HD1 TRP 49 3.80 +/- 0.21 99.796% * 99.5547% (0.65 10.00 3.73 77.46) = 100.000% kept HA VAL 75 - HD1 TRP 49 13.80 +/- 1.06 0.054% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 84 - HD1 TRP 49 13.15 +/- 0.56 0.064% * 0.0690% (0.45 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 13.59 +/- 1.84 0.067% * 0.0428% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 16.91 +/- 1.97 0.017% * 0.0475% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 24.82 +/- 1.96 0.001% * 0.1117% (0.73 1.00 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 25.27 +/- 1.91 0.001% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.09 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 = 3.73, residual support = 77.5: O T HB3 TRP 49 - HD1 TRP 49 2.89 +/- 0.31 99.997% * 99.9191% (0.90 10.00 3.73 77.46) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 19.34 +/- 2.06 0.003% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.03 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.6, residual support = 14.9: QB ALA 47 - HD1 TRP 49 3.50 +/- 1.00 99.977% * 98.5905% (0.84 2.60 14.88) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 17.24 +/- 1.38 0.011% * 0.6604% (0.73 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 18.76 +/- 1.63 0.006% * 0.4077% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 19.10 +/- 1.81 0.006% * 0.3413% (0.38 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.08 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.581, support = 0.0198, residual support = 0.0198: HB3 GLN 90 - HZ2 TRP 49 5.54 +/- 1.86 78.346% * 2.9132% (0.45 1.00 0.02 0.02) = 65.855% kept HB3 PRO 52 - HZ2 TRP 49 10.68 +/- 3.64 20.258% * 5.6364% (0.87 1.00 0.02 0.02) = 32.946% kept QB LYS+ 81 - HZ2 TRP 49 11.19 +/- 2.35 0.970% * 2.4387% (0.38 1.00 0.02 0.02) = 0.682% HG2 ARG+ 54 - HZ2 TRP 49 13.25 +/- 2.24 0.309% * 4.4634% (0.69 1.00 0.02 0.02) = 0.397% QB LYS+ 106 - HZ2 TRP 49 15.46 +/- 0.85 0.073% * 2.2165% (0.34 1.00 0.02 0.02) = 0.047% T HG LEU 123 - HZ2 TRP 49 28.92 +/- 1.89 0.002% * 56.3643% (0.87 10.00 0.02 0.02) = 0.028% HG12 ILE 103 - HZ2 TRP 49 21.63 +/- 0.84 0.010% * 3.9412% (0.61 1.00 0.02 0.02) = 0.011% HB ILE 103 - HZ2 TRP 49 22.56 +/- 0.92 0.008% * 4.7184% (0.73 1.00 0.02 0.02) = 0.011% HB3 ASP- 105 - HZ2 TRP 49 22.37 +/- 0.98 0.008% * 4.2035% (0.65 1.00 0.02 0.02) = 0.010% HB VAL 41 - HZ2 TRP 49 22.97 +/- 0.73 0.007% * 2.9132% (0.45 1.00 0.02 0.02) = 0.006% QB LYS+ 33 - HZ2 TRP 49 25.46 +/- 0.75 0.004% * 3.4187% (0.53 1.00 0.02 0.02) = 0.004% QB LYS+ 66 - HZ2 TRP 49 24.12 +/- 1.17 0.005% * 1.8066% (0.28 1.00 0.02 0.02) = 0.003% HG3 PRO 68 - HZ2 TRP 49 31.04 +/- 2.50 0.001% * 4.9658% (0.76 1.00 0.02 0.02) = 0.002% Distance limit 4.07 A violated in 12 structures by 0.50 A, eliminated. Peak unassigned. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 2.03, residual support = 14.9: QB ALA 47 - HZ2 TRP 49 3.81 +/- 0.56 99.942% * 98.0051% (0.69 2.03 14.88) = 100.000% kept QG1 VAL 42 - HZ2 TRP 49 16.28 +/- 0.86 0.023% * 0.7942% (0.57 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 18.88 +/- 1.21 0.011% * 0.8509% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - HZ2 TRP 49 18.47 +/- 2.34 0.024% * 0.3498% (0.25 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 1 structures by 0.17 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.806, support = 0.0199, residual support = 0.0199: HG2 MET 92 - HH2 TRP 49 5.10 +/- 0.90 75.588% * 17.1211% (0.87 0.02 0.02) = 88.612% kept HG2 PRO 52 - HH2 TRP 49 7.87 +/- 2.57 24.027% * 6.7327% (0.34 0.02 0.02) = 11.076% kept HB2 GLU- 79 - HH2 TRP 49 14.64 +/- 2.00 0.167% * 14.3325% (0.73 0.02 0.02) = 0.164% QG GLU- 114 - HH2 TRP 49 14.55 +/- 1.33 0.111% * 15.8047% (0.80 0.02 0.02) = 0.120% HB2 ASP- 44 - HH2 TRP 49 15.25 +/- 1.60 0.096% * 3.4567% (0.18 0.02 0.02) = 0.023% QG GLU- 15 - HH2 TRP 49 26.01 +/- 1.86 0.003% * 4.9216% (0.25 0.02 0.02) = 0.001% QB MET 11 - HH2 TRP 49 33.01 +/- 3.42 0.001% * 13.5580% (0.69 0.02 0.02) = 0.001% HG3 GLU- 25 - HH2 TRP 49 26.53 +/- 2.08 0.003% * 3.9061% (0.20 0.02 0.02) = 0.001% HG3 GLU- 36 - HH2 TRP 49 34.26 +/- 1.79 0.001% * 17.1211% (0.87 0.02 0.02) = 0.001% QG GLU- 14 - HH2 TRP 49 27.06 +/- 2.39 0.003% * 3.0454% (0.15 0.02 0.02) = 0.001% Distance limit 4.33 A violated in 6 structures by 0.35 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.599, support = 0.0198, residual support = 0.0198: HB3 GLN 90 - HH2 TRP 49 6.10 +/- 2.59 75.612% * 5.9125% (0.45 0.02 0.02) = 62.010% kept HB3 PRO 52 - HH2 TRP 49 9.60 +/- 3.15 23.342% * 11.4394% (0.87 0.02 0.02) = 37.038% kept HG2 ARG+ 54 - HH2 TRP 49 12.97 +/- 2.08 0.382% * 9.0587% (0.69 0.02 0.02) = 0.480% QB LYS+ 81 - HH2 TRP 49 12.73 +/- 2.55 0.477% * 4.9495% (0.38 0.02 0.02) = 0.328% QB LYS+ 106 - HH2 TRP 49 14.84 +/- 1.22 0.127% * 4.4984% (0.34 0.02 0.02) = 0.079% HG12 ILE 103 - HH2 TRP 49 21.44 +/- 1.94 0.014% * 7.9987% (0.61 0.02 0.02) = 0.016% HB ILE 103 - HH2 TRP 49 22.19 +/- 1.94 0.011% * 9.5762% (0.73 0.02 0.02) = 0.015% HB3 ASP- 105 - HH2 TRP 49 21.70 +/- 1.31 0.012% * 8.5312% (0.65 0.02 0.02) = 0.014% HB VAL 41 - HH2 TRP 49 23.15 +/- 1.76 0.009% * 5.9125% (0.45 0.02 0.02) = 0.007% QB LYS+ 33 - HH2 TRP 49 26.07 +/- 1.55 0.004% * 6.9383% (0.53 0.02 0.02) = 0.004% HG LEU 123 - HH2 TRP 49 28.11 +/- 1.58 0.002% * 11.4394% (0.87 0.02 0.02) = 0.004% QB LYS+ 66 - HH2 TRP 49 23.73 +/- 1.14 0.007% * 3.6667% (0.28 0.02 0.02) = 0.003% HG3 PRO 68 - HH2 TRP 49 30.91 +/- 2.26 0.001% * 10.0784% (0.76 0.02 0.02) = 0.002% Distance limit 4.11 A violated in 14 structures by 0.57 A, eliminated. Peak unassigned. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.18, residual support = 19.0: O QB PHE 55 - QD PHE 55 2.14 +/- 0.00 99.726% * 93.8566% (0.25 2.18 19.02) = 99.994% kept HD2 ARG+ 54 - QD PHE 55 6.65 +/- 0.95 0.180% * 2.0905% (0.61 0.02 2.18) = 0.004% HB3 CYS 53 - QD PHE 55 7.96 +/- 1.00 0.066% * 1.8134% (0.53 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 55 8.78 +/- 0.90 0.027% * 1.1757% (0.34 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 55 18.54 +/- 0.93 0.000% * 1.0638% (0.31 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.842, support = 1.69, residual support = 18.2: HA PHE 55 - QD PHE 55 3.13 +/- 0.20 95.898% * 47.3420% (0.84 1.70 19.02) = 95.653% kept HA ALA 110 - QD PHE 55 5.75 +/- 0.65 4.008% * 51.4730% (1.00 1.55 0.41) = 4.347% kept HA VAL 107 - QD PHE 55 10.68 +/- 0.53 0.069% * 0.2273% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 16.97 +/- 0.99 0.005% * 0.6431% (0.97 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.91 +/- 0.97 0.016% * 0.1484% (0.22 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 16.85 +/- 0.67 0.005% * 0.1662% (0.25 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.754, support = 0.494, residual support = 0.397: QB ALA 110 - QD PHE 55 4.28 +/- 0.58 84.316% * 39.0501% (0.80 1.00 0.47 0.41) = 90.503% kept HB3 LEU 115 - QD PHE 55 6.20 +/- 0.90 14.098% * 24.1059% (0.31 1.00 0.75 0.24) = 9.341% kept T QG LYS+ 66 - QD PHE 55 12.91 +/- 0.91 0.148% * 19.7016% (0.95 10.00 0.02 0.02) = 0.080% QB ALA 61 - QD PHE 55 8.88 +/- 0.59 1.253% * 2.0100% (0.97 1.00 0.02 0.02) = 0.069% T HG LEU 67 - QD PHE 55 18.10 +/- 1.64 0.019% * 4.6368% (0.22 10.00 0.02 0.02) = 0.002% HB3 LEU 67 - QD PHE 55 17.91 +/- 1.16 0.021% * 2.0827% (1.00 1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - QD PHE 55 15.03 +/- 0.67 0.055% * 0.4122% (0.20 1.00 0.02 0.02) = 0.001% HG LEU 73 - QD PHE 55 18.93 +/- 0.67 0.012% * 1.6677% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD PHE 55 15.43 +/- 0.77 0.042% * 0.3647% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 20.36 +/- 1.00 0.008% * 1.5124% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 55 20.72 +/- 1.18 0.007% * 1.7396% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 55 19.46 +/- 0.83 0.011% * 0.6428% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 20.60 +/- 1.40 0.007% * 0.6428% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 25.47 +/- 1.59 0.002% * 1.4306% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 5 structures by 0.41 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 125 (0.58, 7.32, 132.31 ppm): 7 chemical-shift based assignments, quality = 0.859, support = 0.0197, residual support = 0.231: QD2 LEU 115 - QD PHE 55 4.95 +/- 0.35 95.575% * 6.9139% (0.87 1.00 0.02 0.24) = 95.385% kept QD1 LEU 63 - QD PHE 55 9.11 +/- 0.81 2.759% * 7.9528% (1.00 1.00 0.02 0.02) = 3.167% kept QD2 LEU 63 - QD PHE 55 10.31 +/- 0.79 1.446% * 4.1935% (0.53 1.00 0.02 0.02) = 0.875% T QD2 LEU 80 - QD PHE 55 17.99 +/- 0.77 0.046% * 66.5753% (0.84 10.00 0.02 0.02) = 0.441% QD1 LEU 73 - QD PHE 55 16.92 +/- 0.67 0.068% * 7.9528% (1.00 1.00 0.02 0.02) = 0.078% QD1 LEU 104 - QD PHE 55 17.19 +/- 0.49 0.060% * 4.8344% (0.61 1.00 0.02 0.02) = 0.042% QG1 VAL 83 - QD PHE 55 18.09 +/- 0.86 0.046% * 1.5774% (0.20 1.00 0.02 0.02) = 0.010% Distance limit 4.01 A violated in 18 structures by 0.92 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 4.09 +/- 0.34 99.952% * 72.5341% (0.99 0.02 0.02) = 99.982% kept HB3 TRP 49 - QE PHE 95 14.92 +/- 0.62 0.048% * 27.4659% (0.38 0.02 0.02) = 0.018% Distance limit 3.96 A violated in 0 structures by 0.19 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 128 (2.43, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.303, support = 2.59, residual support = 36.7: HB VAL 107 - QE PHE 95 4.05 +/- 0.24 88.438% * 34.6737% (0.28 1.00 2.86 40.79) = 89.862% kept T HB3 ASP- 62 - QE PHE 95 6.67 +/- 0.55 5.588% * 56.8661% (0.57 10.00 0.23 0.02) = 9.312% kept T QE LYS+ 112 - QE PHE 95 6.75 +/- 0.49 4.592% * 5.9926% (0.69 10.00 0.02 0.02) = 0.806% HB3 PHE 45 - QE PHE 95 8.78 +/- 0.51 0.982% * 0.5993% (0.69 1.00 0.02 1.89) = 0.017% HG3 MET 96 - QE PHE 95 10.17 +/- 0.27 0.368% * 0.1726% (0.20 1.00 0.02 11.99) = 0.002% HB3 ASP- 86 - QE PHE 95 16.01 +/- 0.66 0.025% * 0.8253% (0.95 1.00 0.02 0.02) = 0.001% HG2 GLU- 29 - QE PHE 95 20.43 +/- 1.04 0.006% * 0.8705% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.75, residual support = 1.2: QG1 ILE 56 - QE PHE 95 1.75 +/- 0.08 99.885% * 77.1944% (0.53 0.75 1.20) = 99.997% kept HG3 PRO 93 - QE PHE 95 6.02 +/- 0.67 0.084% * 1.4685% (0.38 0.02 0.02) = 0.002% HB3 MET 92 - QE PHE 95 7.80 +/- 1.07 0.019% * 3.1330% (0.80 0.02 0.02) = 0.001% QD LYS+ 106 - QE PHE 95 9.58 +/- 0.41 0.004% * 3.9039% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE PHE 95 9.84 +/- 0.51 0.004% * 2.6876% (0.69 0.02 0.02) = 0.000% HB2 LEU 73 - QE PHE 95 10.43 +/- 0.61 0.003% * 3.6118% (0.92 0.02 0.02) = 0.000% QD LYS+ 99 - QE PHE 95 13.80 +/- 0.50 0.000% * 3.9126% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE PHE 95 12.88 +/- 0.53 0.001% * 1.6085% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 95 14.72 +/- 0.77 0.000% * 1.6085% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - QE PHE 95 16.39 +/- 0.96 0.000% * 0.8711% (0.22 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 130 (1.17, 7.33, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 40.8: QG2 VAL 107 - QE PHE 95 2.74 +/- 0.34 98.117% * 95.5393% (0.69 1.00 2.31 40.79) = 99.991% kept QG2 THR 94 - QE PHE 95 5.60 +/- 0.24 1.713% * 0.4106% (0.34 1.00 0.02 14.61) = 0.008% T QB ALA 20 - QE PHE 95 10.93 +/- 0.79 0.036% * 1.8574% (0.15 10.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QE PHE 95 9.09 +/- 0.50 0.096% * 0.4518% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QE PHE 95 11.82 +/- 0.39 0.019% * 1.2011% (1.00 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QE PHE 95 11.96 +/- 0.45 0.018% * 0.5397% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 131 (0.58, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 1.43, residual support = 5.7: QD1 LEU 63 - QE PHE 95 2.56 +/- 0.75 86.248% * 52.2286% (1.00 1.00 1.47 5.80) = 94.612% kept QD2 LEU 63 - QE PHE 95 4.62 +/- 0.55 10.161% * 17.2943% (0.53 1.00 0.92 5.80) = 3.691% kept QD2 LEU 115 - QE PHE 95 4.98 +/- 0.31 3.472% * 23.2262% (0.87 1.00 0.75 0.02) = 1.694% kept T QD2 LEU 80 - QE PHE 95 12.83 +/- 0.87 0.017% * 5.9640% (0.84 10.00 0.02 0.02) = 0.002% QD1 LEU 73 - QE PHE 95 10.30 +/- 0.64 0.066% * 0.7124% (1.00 1.00 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 95 11.15 +/- 0.31 0.023% * 0.4331% (0.61 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 95 12.45 +/- 0.53 0.014% * 0.1413% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.378, support = 0.0548, residual support = 0.0418: T QD1 LEU 115 - QE PHE 95 4.02 +/- 0.64 89.458% * 33.6819% (0.34 10.00 0.02 0.02) = 83.387% kept QB ALA 64 - QE PHE 95 6.35 +/- 0.55 9.288% * 64.3640% (0.57 1.00 0.23 0.15) = 16.545% kept QG1 VAL 75 - QE PHE 95 9.07 +/- 1.04 1.254% * 1.9541% (0.20 1.00 0.02 0.02) = 0.068% Distance limit 3.99 A violated in 2 structures by 0.22 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.1, residual support = 71.5: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.411% * 96.2712% (0.84 1.10 71.52) = 99.998% kept HN LEU 63 - QD PHE 60 5.29 +/- 0.26 0.585% * 0.3237% (0.15 0.02 11.17) = 0.002% HZ2 TRP 87 - QD PHE 60 12.89 +/- 0.56 0.003% * 1.8816% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 15.18 +/- 0.52 0.001% * 1.5235% (0.73 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 134 (2.96, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.7, residual support = 71.5: O T HB3 PHE 60 - QD PHE 60 2.30 +/- 0.07 99.931% * 99.7227% (0.73 10.00 3.70 71.52) = 100.000% kept QE LYS+ 106 - QD PHE 60 10.68 +/- 0.87 0.011% * 0.0723% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - QD PHE 60 9.12 +/- 0.90 0.030% * 0.0241% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 9.62 +/- 0.70 0.021% * 0.0212% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 12.12 +/- 0.52 0.005% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 14.89 +/- 0.51 0.001% * 0.0468% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 17.57 +/- 0.90 0.001% * 0.0943% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.948, support = 0.0199, residual support = 1.83: QD1 ILE 56 - QD PHE 60 4.93 +/- 0.18 78.550% * 20.0170% (0.99 1.00 0.02 2.17) = 80.741% kept QD2 LEU 73 - QD PHE 60 6.48 +/- 0.79 20.060% * 16.8689% (0.84 1.00 0.02 0.45) = 17.377% kept T QG1 VAL 41 - QD PHE 60 10.60 +/- 0.46 0.808% * 35.3689% (0.18 10.00 0.02 0.02) = 1.467% kept HG LEU 31 - QD PHE 60 12.43 +/- 0.73 0.320% * 13.8726% (0.69 1.00 0.02 0.02) = 0.228% HG3 LYS+ 121 - QD PHE 60 12.86 +/- 0.65 0.261% * 13.8726% (0.69 1.00 0.02 0.02) = 0.186% Distance limit 3.61 A violated in 20 structures by 1.12 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 0.02, residual support = 0.02: QB ALA 64 - QD PHE 60 4.22 +/- 0.31 100.000% *100.0000% (0.95 0.02 0.02) = 100.000% kept Distance limit 3.54 A violated in 17 structures by 0.69 A, eliminated. Peak unassigned. 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 3.13 +/- 0.25 99.877% * 99.3281% (0.97 4.10 62.65) = 99.999% kept HN LEU 115 - QD PHE 97 10.05 +/- 0.38 0.105% * 0.4846% (0.97 0.02 0.02) = 0.001% HN ASP- 113 - QD PHE 97 13.51 +/- 0.33 0.017% * 0.0994% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 22.95 +/- 1.54 0.001% * 0.0879% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.0193, residual support = 0.0193: HA THR 118 - QD PHE 97 6.90 +/- 0.61 63.425% * 16.5844% (0.61 0.02 0.02) = 59.974% kept HA ILE 119 - QD PHE 97 7.80 +/- 0.39 30.709% * 20.8964% (0.76 0.02 0.02) = 36.588% kept HA VAL 75 - QD PHE 97 13.53 +/- 0.45 1.208% * 14.3858% (0.53 0.02 0.02) = 0.991% HD3 PRO 58 - QD PHE 97 12.41 +/- 0.26 1.985% * 7.6024% (0.28 0.02 0.02) = 0.860% HA2 GLY 109 - QD PHE 97 12.73 +/- 0.28 1.697% * 8.4394% (0.31 0.02 0.02) = 0.816% HA ALA 84 - QD PHE 97 14.28 +/- 0.47 0.881% * 13.3093% (0.49 0.02 0.02) = 0.669% HB2 TRP 49 - QD PHE 97 20.69 +/- 0.68 0.095% * 18.7822% (0.69 0.02 0.02) = 0.102% Distance limit 3.88 A violated in 20 structures by 2.57 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 2.35 +/- 0.07 99.133% * 99.6874% (0.90 10.00 2.44 62.65) = 99.999% kept QE LYS+ 106 - QD PHE 97 6.24 +/- 0.77 0.381% * 0.1051% (0.95 1.00 0.02 8.39) = 0.000% QE LYS+ 99 - QD PHE 97 5.94 +/- 0.57 0.462% * 0.0220% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD PHE 97 9.75 +/- 0.51 0.021% * 0.0890% (0.80 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 13.70 +/- 0.62 0.003% * 0.0964% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 2.50 +/- 0.12 99.975% * 99.7112% (1.00 10.00 2.74 62.65) = 100.000% kept HB2 GLU- 100 - QD PHE 97 11.45 +/- 0.48 0.012% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QD PHE 97 12.57 +/- 0.40 0.007% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 13.18 +/- 0.22 0.005% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 17.24 +/- 0.82 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.826, support = 0.0198, residual support = 0.741: QG1 VAL 107 - QD PHE 97 4.32 +/- 0.08 97.967% * 22.7290% (0.84 0.02 0.75) = 98.870% kept HG13 ILE 119 - QD PHE 97 8.69 +/- 0.56 1.573% * 11.1870% (0.41 0.02 0.02) = 0.781% HB3 LEU 31 - QD PHE 97 11.42 +/- 0.72 0.309% * 12.1998% (0.45 0.02 0.02) = 0.167% QG1 VAL 24 - QD PHE 97 14.63 +/- 1.42 0.078% * 27.2115% (1.00 0.02 0.02) = 0.095% HD3 LYS+ 112 - QD PHE 97 14.66 +/- 1.01 0.073% * 26.6727% (0.98 0.02 0.02) = 0.086% Distance limit 3.63 A violated in 18 structures by 0.69 A, eliminated. Peak unassigned. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.3, residual support = 18.4: HB2 LEU 104 - QD PHE 97 4.18 +/- 0.20 93.994% * 98.1982% (0.69 3.30 18.40) = 99.965% kept QG2 VAL 108 - QD PHE 97 7.02 +/- 0.23 4.389% * 0.4561% (0.53 0.02 0.02) = 0.022% QD1 ILE 119 - QD PHE 97 8.48 +/- 0.26 1.413% * 0.8200% (0.95 0.02 0.02) = 0.013% HB VAL 75 - QD PHE 97 11.89 +/- 0.92 0.204% * 0.5258% (0.61 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 2 structures by 0.42 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.303, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD PHE 97 3.44 +/- 0.45 61.699% * 63.2846% (0.34 0.02 0.02) = 73.522% kept QG2 THR 118 - QD PHE 97 3.80 +/- 0.40 38.301% * 36.7154% (0.20 0.02 0.02) = 26.478% kept Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 147 (0.40, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.993, support = 0.0199, residual support = 0.0199: QB ALA 64 - QD PHE 97 7.88 +/- 0.70 96.395% * 85.0969% (1.00 0.02 0.02) = 99.349% kept QB ALA 47 - QD PHE 97 13.88 +/- 0.35 3.605% * 14.9031% (0.18 0.02 0.02) = 0.651% Distance limit 4.21 A violated in 20 structures by 3.67 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 0.02, residual support = 10.2: HN LEU 115 - QD PHE 59 4.95 +/- 0.18 93.483% * 41.9018% (0.97 0.02 10.49) = 97.215% kept HN PHE 97 - QD PHE 59 9.71 +/- 0.25 1.688% * 41.9018% (0.97 0.02 0.02) = 1.755% kept HN ASP- 113 - QD PHE 59 8.15 +/- 0.17 4.819% * 8.5925% (0.20 0.02 0.02) = 1.028% kept HN ALA 12 - QD PHE 59 23.56 +/- 1.94 0.010% * 7.6039% (0.18 0.02 0.02) = 0.002% Distance limit 4.37 A violated in 9 structures by 0.52 A, eliminated. Peak unassigned. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.601, support = 2.69, residual support = 56.4: HA PHE 59 - QD PHE 59 2.19 +/- 0.40 97.759% * 70.0075% (0.61 2.71 56.85) = 99.149% kept HA ILE 56 - QD PHE 59 4.54 +/- 0.54 2.143% * 27.3631% (0.61 1.06 18.92) = 0.850% HA ASP- 113 - QD PHE 59 8.45 +/- 0.25 0.072% * 0.8500% (1.00 0.02 0.02) = 0.001% HA LEU 123 - QD PHE 59 9.58 +/- 0.51 0.022% * 0.4147% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QD PHE 59 15.02 +/- 0.33 0.002% * 0.6822% (0.80 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 19.65 +/- 0.53 0.000% * 0.5511% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 16.71 +/- 0.44 0.001% * 0.1314% (0.15 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 150 (3.69, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 1.49, residual support = 17.2: T HA ILE 119 - QD PHE 59 3.72 +/- 0.11 95.991% * 63.6244% (1.00 10.00 1.50 17.47) = 97.900% kept T HA THR 118 - QD PHE 59 6.49 +/- 0.24 3.624% * 36.1433% (0.95 10.00 0.90 5.36) = 2.100% kept HA2 GLY 109 - QD PHE 59 9.67 +/- 0.37 0.322% * 0.0584% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 84 - QD PHE 59 16.09 +/- 0.59 0.015% * 0.0737% (0.87 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD PHE 59 16.71 +/- 0.90 0.013% * 0.0833% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 75 - QD PHE 59 14.11 +/- 0.52 0.035% * 0.0168% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.44, residual support = 56.8: O HB2 PHE 59 - QD PHE 59 2.43 +/- 0.08 99.805% * 97.5747% (0.97 2.44 56.85) = 99.999% kept QB PHE 55 - QD PHE 59 7.52 +/- 0.38 0.124% * 0.6344% (0.76 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 59 10.04 +/- 0.61 0.022% * 0.5370% (0.65 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 10.69 +/- 0.97 0.017% * 0.5702% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - QD PHE 59 9.85 +/- 0.67 0.026% * 0.3722% (0.45 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 12.44 +/- 0.90 0.006% * 0.3115% (0.38 0.02 0.02) = 0.000% Distance limit 3.78 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 = 56.8: O HB3 PHE 59 - QD PHE 59 2.71 +/- 0.11 99.999% * 99.7768% (0.97 2.86 56.85) = 100.000% kept HB3 TRP 49 - QD PHE 59 17.61 +/- 0.72 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.926, support = 0.02, residual support = 30.2: HB2 PRO 58 - QD PHE 59 5.77 +/- 0.14 72.726% * 31.0944% (0.99 0.02 37.75) = 79.936% kept HB2 GLN 116 - QD PHE 59 7.00 +/- 0.40 24.222% * 20.2947% (0.65 0.02 0.02) = 17.376% kept HB3 PHE 97 - QD PHE 59 9.83 +/- 0.29 2.990% * 25.1208% (0.80 0.02 0.02) = 2.655% kept HB2 GLU- 100 - QD PHE 59 19.34 +/- 0.43 0.051% * 16.5055% (0.53 0.02 0.02) = 0.030% HG3 GLU- 25 - QD PHE 59 24.99 +/- 0.60 0.011% * 6.9845% (0.22 0.02 0.02) = 0.003% Distance limit 4.03 A violated in 20 structures by 1.43 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 = 18.9: T QG1 ILE 56 - QD PHE 59 2.69 +/- 0.58 99.887% * 99.7160% (0.97 10.00 1.97 18.92) = 100.000% kept QD LYS+ 106 - QD PHE 59 10.24 +/- 0.66 0.067% * 0.0357% (0.34 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 14.61 +/- 0.79 0.009% * 0.1044% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 13.31 +/- 0.50 0.013% * 0.0393% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 14.87 +/- 0.60 0.006% * 0.0838% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 12.77 +/- 0.51 0.018% * 0.0207% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.44, 7.19, 131.79 ppm): 13 chemical-shift based assignments, quality = 0.595, support = 1.51, residual support = 10.5: HB3 LEU 115 - QD PHE 59 2.51 +/- 0.90 75.394% * 65.6206% (0.65 1.42 10.49) = 89.493% kept HG LEU 115 - QD PHE 59 3.72 +/- 1.23 23.892% * 24.2847% (0.15 2.21 10.49) = 10.495% kept QG LYS+ 66 - QD PHE 59 6.43 +/- 0.74 0.177% * 1.3745% (0.97 0.02 0.02) = 0.004% QB ALA 61 - QD PHE 59 6.25 +/- 0.12 0.170% * 0.9783% (0.69 0.02 1.06) = 0.003% QB ALA 110 - QD PHE 59 6.21 +/- 0.57 0.249% * 0.6385% (0.45 0.02 0.02) = 0.003% HG LEU 67 - QD PHE 59 9.91 +/- 1.85 0.024% * 0.7493% (0.53 0.02 0.02) = 0.000% HB3 LEU 67 - QD PHE 59 9.88 +/- 1.34 0.015% * 1.1896% (0.84 0.02 0.02) = 0.000% QB ALA 120 - QD PHE 59 7.31 +/- 0.09 0.070% * 0.2198% (0.15 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 59 11.50 +/- 0.45 0.005% * 0.9213% (0.65 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 12.77 +/- 0.62 0.002% * 1.4211% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 18.41 +/- 1.32 0.000% * 1.3745% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 15.09 +/- 0.85 0.001% * 0.5345% (0.38 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 17.42 +/- 1.26 0.000% * 0.6932% (0.49 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.449, support = 2.28, residual support = 16.1: T HG13 ILE 119 - QD PHE 59 2.42 +/- 0.46 86.258% * 61.0924% (0.41 10.00 2.45 17.47) = 90.980% kept T QG1 VAL 107 - QD PHE 59 3.52 +/- 0.20 13.553% * 38.5467% (0.84 10.00 0.62 2.74) = 9.020% kept HD3 LYS+ 112 - QD PHE 59 7.74 +/- 1.03 0.187% * 0.1457% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD PHE 59 17.16 +/- 1.32 0.001% * 0.1486% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 17.48 +/- 0.85 0.001% * 0.0666% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.885, support = 0.02, residual support = 0.02: QD2 LEU 123 - QD PHE 59 8.04 +/- 0.49 66.750% * 60.0043% (0.98 0.02 0.02) = 84.671% kept HG3 LYS+ 121 - QD PHE 59 9.40 +/- 0.30 26.735% * 22.9752% (0.38 0.02 0.02) = 12.985% kept HB3 LEU 104 - QD PHE 59 11.89 +/- 0.28 6.514% * 17.0205% (0.28 0.02 0.02) = 2.344% kept Distance limit 4.21 A violated in 20 structures by 3.29 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.952, support = 2.71, residual support = 7.54: QD2 LEU 115 - QD PHE 59 2.94 +/- 0.46 33.310% * 72.2044% (0.98 3.49 10.49) = 66.584% kept QD1 LEU 63 - QD PHE 59 2.77 +/- 0.39 49.452% * 23.2817% (0.92 1.20 1.66) = 31.873% kept QD2 LEU 63 - QD PHE 59 3.37 +/- 0.52 17.218% * 3.2356% (0.34 0.45 1.66) = 1.542% kept QD1 LEU 104 - QD PHE 59 10.68 +/- 0.28 0.011% * 0.3378% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 59 12.06 +/- 0.52 0.005% * 0.3895% (0.92 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 15.18 +/- 0.76 0.001% * 0.4072% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 14.68 +/- 0.69 0.002% * 0.1439% (0.34 0.02 0.02) = 0.000% Distance limit 3.76 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 = 1.81, residual support = 10.5: T QD1 LEU 115 - QD PHE 59 3.18 +/- 0.45 98.650% * 99.8942% (0.84 10.00 1.81 10.49) = 100.000% kept QB ALA 64 - QD PHE 59 6.92 +/- 0.40 1.271% * 0.0204% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - QD PHE 59 11.47 +/- 1.05 0.079% * 0.0854% (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 160 (4.14, 7.26, 128.86 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 0.75, residual support = 10.5: T HA LEU 115 - QE PHE 59 2.96 +/- 0.35 98.971% * 97.6731% (0.73 10.00 0.75 10.49) = 99.996% kept HA GLU- 114 - QE PHE 59 6.71 +/- 0.43 0.882% * 0.3579% (1.00 1.00 0.02 0.02) = 0.003% T HA ARG+ 54 - QE PHE 59 12.01 +/- 0.79 0.032% * 0.7098% (0.20 10.00 0.02 0.02) = 0.000% HA CYS 53 - QE PHE 59 9.74 +/- 0.71 0.102% * 0.0628% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 16.12 +/- 0.75 0.005% * 0.3111% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 16.77 +/- 1.16 0.004% * 0.3516% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 18.39 +/- 0.97 0.002% * 0.2464% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 20.28 +/- 0.98 0.001% * 0.2872% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 1.76, residual support = 5.36: T HB THR 118 - QE PHE 59 2.73 +/- 0.57 99.977% * 99.7304% (0.95 10.00 1.76 5.36) = 100.000% kept HA ILE 89 - QE PHE 59 14.14 +/- 0.77 0.011% * 0.0727% (0.61 1.00 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 14.90 +/- 0.80 0.007% * 0.0538% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.94 +/- 0.64 0.002% * 0.0727% (0.61 1.00 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 18.63 +/- 0.94 0.002% * 0.0493% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 20.84 +/- 1.08 0.001% * 0.0210% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.75, residual support = 2.74: HB VAL 107 - QE PHE 59 2.54 +/- 0.69 97.739% * 89.7345% (0.80 0.75 2.74) = 99.967% kept QE LYS+ 112 - QE PHE 59 7.04 +/- 0.68 0.731% * 2.9818% (1.00 0.02 0.02) = 0.025% HB3 ASP- 62 - QE PHE 59 6.07 +/- 0.64 1.502% * 0.4044% (0.14 0.02 6.57) = 0.007% HB3 PHE 45 - QE PHE 59 11.94 +/- 0.82 0.024% * 2.9818% (1.00 0.02 0.02) = 0.001% HB3 ASP- 86 - QE PHE 59 17.66 +/- 0.77 0.002% * 1.3398% (0.45 0.02 0.02) = 0.000% QG GLN 32 - QE PHE 59 19.08 +/- 0.97 0.002% * 0.7452% (0.25 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 59 22.13 +/- 1.23 0.001% * 1.8126% (0.61 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.27, 7.26, 128.86 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 3.6, residual support = 17.5: HG12 ILE 119 - QE PHE 59 3.56 +/- 0.81 96.517% * 95.5954% (0.73 3.60 17.47) = 99.973% kept HB2 ASP- 44 - QE PHE 59 8.43 +/- 1.20 2.166% * 0.7241% (0.99 0.02 0.02) = 0.017% HB3 PHE 72 - QE PHE 59 9.42 +/- 1.22 1.143% * 0.7289% (1.00 0.02 0.02) = 0.009% QG GLU- 15 - QE PHE 59 14.12 +/- 1.12 0.048% * 0.6910% (0.95 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 59 15.47 +/- 0.69 0.024% * 0.7161% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 12.66 +/- 1.00 0.080% * 0.1822% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 16.88 +/- 1.69 0.014% * 0.7289% (1.00 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 22.55 +/- 2.27 0.003% * 0.3843% (0.53 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 20.99 +/- 1.30 0.004% * 0.2492% (0.34 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.18 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.589, support = 2.52, residual support = 7.37: QG1 VAL 107 - QE PHE 59 1.98 +/- 0.23 84.602% * 27.9798% (0.53 2.00 2.74) = 68.576% kept HG13 ILE 119 - QE PHE 59 2.81 +/- 0.55 15.382% * 70.5167% (0.73 3.65 17.47) = 31.424% kept HD3 LYS+ 112 - QE PHE 59 9.15 +/- 1.03 0.014% * 0.5031% (0.95 0.02 0.02) = 0.000% QB ALA 20 - QE PHE 59 13.56 +/- 0.98 0.002% * 0.1326% (0.25 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 16.97 +/- 1.56 0.000% * 0.4613% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 16.50 +/- 1.06 0.000% * 0.4064% (0.76 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.597, support = 0.991, residual support = 3.49: T QD1 LEU 63 - QE PHE 59 2.36 +/- 0.25 93.438% * 20.6896% (0.53 10.00 0.78 1.66) = 79.293% kept T QD2 LEU 115 - QE PHE 59 4.05 +/- 0.46 6.505% * 77.5975% (0.87 10.00 1.78 10.49) = 20.705% kept T QD1 LEU 104 - QE PHE 59 8.99 +/- 0.30 0.035% * 1.0010% (1.00 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QE PHE 59 11.74 +/- 0.82 0.007% * 0.5278% (0.53 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QE PHE 59 10.67 +/- 0.69 0.011% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 14.34 +/- 0.92 0.002% * 0.0767% (0.76 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 15.18 +/- 1.00 0.001% * 0.0900% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 166 (0.42, 7.26, 128.86 ppm): 3 chemical-shift based assignments, quality = 0.446, support = 0.0199, residual support = 9.54: QD1 LEU 115 - QE PHE 59 4.82 +/- 0.39 90.630% * 38.1656% (0.45 0.02 10.49) = 90.894% kept QB ALA 64 - QE PHE 59 7.38 +/- 0.52 8.605% * 38.1656% (0.45 0.02 0.02) = 8.630% kept QG1 VAL 75 - QE PHE 59 11.53 +/- 1.26 0.765% * 23.6688% (0.28 0.02 0.02) = 0.476% Distance limit 4.17 A violated in 13 structures by 0.61 A, eliminated. Peak unassigned. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 1.87, residual support = 5.36: QG2 THR 118 - QE PHE 59 1.97 +/- 0.18 100.000% *100.0000% (0.80 1.87 5.36) = 100.000% kept Distance limit 4.06 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 = 1.1, residual support = 71.5: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 99.486% * 96.7888% (0.99 1.10 71.52) = 99.997% kept QE PHE 59 - QE PHE 60 5.60 +/- 0.66 0.501% * 0.4942% (0.28 0.02 20.84) = 0.003% HN LYS+ 66 - QE PHE 60 10.09 +/- 0.29 0.012% * 1.3585% (0.76 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 60 14.91 +/- 0.46 0.001% * 1.3585% (0.76 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.779, support = 1.02, residual support = 1.81: HB2 ASP- 44 - QE PHE 60 2.76 +/- 0.81 95.410% * 19.2179% (0.76 0.75 1.16) = 85.988% kept HB3 PHE 72 - QE PHE 60 5.61 +/- 0.98 3.857% * 77.3961% (0.87 2.66 5.82) = 13.998% kept HG12 ILE 119 - QE PHE 60 9.58 +/- 0.64 0.206% * 0.6573% (0.98 0.02 0.02) = 0.006% HG3 MET 92 - QE PHE 60 10.02 +/- 0.90 0.179% * 0.3797% (0.57 0.02 0.02) = 0.003% HB2 ASP- 105 - QE PHE 60 9.32 +/- 0.88 0.216% * 0.1493% (0.22 0.02 0.02) = 0.002% QG GLN 90 - QE PHE 60 11.93 +/- 0.45 0.039% * 0.6190% (0.92 0.02 0.02) = 0.001% QG GLU- 15 - QE PHE 60 12.04 +/- 1.13 0.047% * 0.4338% (0.65 0.02 0.02) = 0.001% QG GLU- 14 - QE PHE 60 14.26 +/- 1.67 0.036% * 0.5370% (0.80 0.02 0.02) = 0.001% HB2 GLU- 29 - QE PHE 60 15.83 +/- 0.90 0.006% * 0.4606% (0.69 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 20.15 +/- 2.57 0.004% * 0.1493% (0.22 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 170 (1.38, 7.63, 131.92 ppm): 14 chemical-shift based assignments, quality = 0.985, support = 1.9, residual support = 6.34: HB VAL 42 - QE PHE 60 5.40 +/- 0.76 14.251% * 62.1050% (1.00 1.00 1.97 6.73) = 93.966% kept HB3 LEU 73 - QE PHE 60 7.80 +/- 0.52 1.301% * 31.9715% (0.98 1.00 1.03 0.45) = 4.415% kept HB3 PRO 93 - QE PHE 60 3.61 +/- 0.79 80.313% * 0.1754% (0.28 1.00 0.02 0.02) = 1.496% kept HB3 LYS+ 74 - QE PHE 60 7.26 +/- 0.95 2.569% * 0.1573% (0.25 1.00 0.02 0.02) = 0.043% T QB ALA 84 - QE PHE 60 10.40 +/- 0.49 0.204% * 1.5732% (0.25 10.00 0.02 0.02) = 0.034% HG3 LYS+ 106 - QE PHE 60 9.78 +/- 0.95 0.301% * 0.5270% (0.84 1.00 0.02 0.02) = 0.017% QB LEU 98 - QE PHE 60 9.95 +/- 0.69 0.284% * 0.3071% (0.49 1.00 0.02 0.02) = 0.009% HG3 LYS+ 65 - QE PHE 60 11.47 +/- 0.88 0.106% * 0.6295% (1.00 1.00 0.02 0.02) = 0.007% HG LEU 98 - QE PHE 60 9.10 +/- 1.07 0.504% * 0.1105% (0.18 1.00 0.02 0.02) = 0.006% HB2 LYS+ 112 - QE PHE 60 11.84 +/- 0.27 0.074% * 0.5824% (0.92 1.00 0.02 0.02) = 0.005% HG3 LYS+ 33 - QE PHE 60 14.91 +/- 0.59 0.021% * 0.6295% (1.00 1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 60 12.84 +/- 1.64 0.055% * 0.1405% (0.22 1.00 0.02 0.02) = 0.001% HG3 LYS+ 102 - QE PHE 60 16.94 +/- 1.02 0.010% * 0.6089% (0.97 1.00 0.02 0.02) = 0.001% QB ALA 12 - QE PHE 60 17.65 +/- 1.22 0.008% * 0.4822% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.197, support = 0.0199, residual support = 2.15: T QD1 ILE 56 - QE PHE 60 5.50 +/- 0.14 98.581% * 54.5438% (0.20 10.00 0.02 2.17) = 99.409% kept QD2 LEU 123 - QE PHE 60 12.79 +/- 0.56 0.656% * 25.4425% (0.92 1.00 0.02 0.02) = 0.309% HG3 LYS+ 121 - QE PHE 60 12.57 +/- 0.85 0.763% * 20.0137% (0.73 1.00 0.02 0.02) = 0.282% Distance limit 4.60 A violated in 20 structures by 0.91 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.35, support = 1.97, residual support = 6.6: QG1 VAL 42 - QE PHE 60 2.83 +/- 0.70 96.354% * 61.4805% (0.34 2.00 6.73) = 98.149% kept QB ALA 64 - QE PHE 60 5.85 +/- 0.29 2.948% * 37.7114% (0.84 0.50 0.02) = 1.842% kept QB ALA 47 - QE PHE 60 8.40 +/- 0.56 0.698% * 0.8081% (0.45 0.02 0.02) = 0.009% Distance limit 4.21 A violated in 0 structures by 0.03 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.82, support = 1.22, residual support = 3.3: HB2 ASP- 44 - QD PHE 60 3.81 +/- 0.55 70.061% * 31.2500% (0.87 0.75 1.16) = 54.067% kept HB3 PHE 72 - QD PHE 60 4.71 +/- 0.87 28.672% * 64.8531% (0.76 1.77 5.82) = 45.919% kept HG12 ILE 119 - QD PHE 60 8.55 +/- 0.57 0.785% * 0.3277% (0.34 0.02 0.02) = 0.006% QG GLU- 15 - QD PHE 60 11.20 +/- 1.04 0.162% * 0.9088% (0.95 0.02 0.02) = 0.004% QG GLU- 14 - QD PHE 60 13.25 +/- 1.66 0.109% * 0.8024% (0.84 0.02 0.02) = 0.002% HG2 MET 92 - QD PHE 60 11.40 +/- 1.10 0.157% * 0.1682% (0.18 0.02 0.02) = 0.001% QG GLN 90 - QD PHE 60 13.61 +/- 0.44 0.039% * 0.6599% (0.69 0.02 0.02) = 0.001% QB MET 11 - QD PHE 60 19.20 +/- 2.56 0.010% * 0.8616% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 19.89 +/- 0.80 0.004% * 0.1682% (0.18 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 174 (6.98, 6.69, 132.41 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.87, residual support = 86.5: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.996% * 99.2846% (0.87 2.87 86.52) = 100.000% kept HD22 ASN 28 - QD PHE 72 13.67 +/- 0.43 0.002% * 0.5164% (0.65 0.02 0.02) = 0.000% HN ALA 47 - QD PHE 72 13.88 +/- 0.41 0.002% * 0.1990% (0.25 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.30, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.77, residual support = 5.82: QD PHE 60 - QD PHE 72 3.02 +/- 0.66 97.299% * 98.4034% (0.76 2.77 5.82) = 99.993% kept HN LYS+ 66 - QD PHE 72 6.32 +/- 0.22 2.548% * 0.2586% (0.28 0.02 0.10) = 0.007% HE3 TRP 27 - QD PHE 72 9.91 +/- 0.61 0.128% * 0.2319% (0.25 0.02 0.02) = 0.000% QD PHE 55 - QD PHE 72 13.52 +/- 0.63 0.021% * 0.1841% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QD PHE 72 18.08 +/- 0.43 0.004% * 0.9219% (0.99 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 1 structures by 0.07 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.293, support = 1.6, residual support = 8.35: QE PHE 60 - QD PHE 72 3.90 +/- 0.63 86.527% * 36.9009% (0.18 1.83 5.82) = 81.143% kept HN LEU 63 - QD PHE 72 5.71 +/- 0.33 13.162% * 56.3407% (0.80 0.61 19.23) = 18.846% kept HN ILE 56 - QD PHE 72 12.33 +/- 0.49 0.101% * 1.5860% (0.69 0.02 0.02) = 0.004% HZ2 TRP 87 - QD PHE 72 12.63 +/- 0.40 0.083% * 1.6766% (0.73 0.02 0.02) = 0.004% HD21 ASN 28 - QD PHE 72 14.05 +/- 0.83 0.056% * 2.0706% (0.90 0.02 0.02) = 0.003% HN LYS+ 111 - QD PHE 72 13.79 +/- 0.44 0.051% * 0.7126% (0.31 0.02 0.02) = 0.001% HN ALA 84 - QD PHE 72 16.28 +/- 0.51 0.018% * 0.7126% (0.31 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.02 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.4, residual support = 86.5: HN PHE 72 - QD PHE 72 2.81 +/- 0.42 99.966% * 99.8163% (0.98 5.40 86.52) = 100.000% kept HN LEU 104 - QD PHE 72 11.15 +/- 0.34 0.034% * 0.1837% (0.49 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 178 (6.70, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 2.14, residual support = 86.5: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.805% * 64.2265% (0.69 10.00 2.87 86.52) = 61.268% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.190% * 35.7280% (0.76 10.00 1.00 86.52) = 38.732% kept QE PHE 45 - QE PHE 72 10.20 +/- 0.72 0.006% * 0.0455% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 179 (7.30, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.708, support = 0.886, residual support = 5.16: QD PHE 60 - QE PHE 72 4.06 +/- 1.13 74.075% * 70.6289% (0.76 0.88 5.82) = 88.527% kept HN LYS+ 66 - QE PHE 72 5.20 +/- 0.28 25.715% * 26.3628% (0.28 0.91 0.10) = 11.471% kept HE3 TRP 27 - QE PHE 72 11.70 +/- 0.67 0.141% * 0.5215% (0.25 0.02 0.02) = 0.001% QD PHE 55 - QE PHE 72 13.19 +/- 0.87 0.063% * 0.4139% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 72 19.78 +/- 0.57 0.006% * 2.0729% (0.99 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 5 structures by 0.20 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 86.5: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 86.52) = 100.000% kept HN ALA 47 - HZ PHE 72 18.08 +/- 0.76 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 17.97 +/- 0.54 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 181 (5.29, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.42, residual support = 86.5: HA PHE 72 - QD PHE 72 3.06 +/- 0.11 99.841% * 99.8282% (0.90 4.42 86.52) = 100.000% kept HA MET 96 - QD PHE 72 9.03 +/- 0.41 0.159% * 0.1718% (0.34 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.34, support = 0.02, residual support = 0.02: HA PHE 45 - QD PHE 72 10.02 +/- 0.45 82.832% * 9.9133% (0.22 0.02 0.02) = 70.015% kept HA THR 23 - QD PHE 72 15.67 +/- 0.46 5.815% * 28.8048% (0.65 0.02 0.02) = 14.283% kept HA ASP- 78 - QD PHE 72 18.30 +/- 0.36 2.268% * 41.1037% (0.92 0.02 0.02) = 7.948% kept HA LEU 80 - QD PHE 72 16.44 +/- 0.52 4.386% * 12.3802% (0.28 0.02 0.02) = 4.630% kept HB THR 23 - QD PHE 72 16.22 +/- 0.29 4.700% * 7.7981% (0.18 0.02 0.02) = 3.125% kept Distance limit 4.31 A violated in 20 structures by 5.40 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 3.56, residual support = 56.8: T HA ALA 64 - QD PHE 72 2.85 +/- 0.25 28.246% * 82.2895% (0.92 10.00 3.13 40.69) = 64.749% kept O T HB2 PHE 72 - QD PHE 72 2.41 +/- 0.05 71.731% * 17.6413% (0.20 10.00 4.34 86.52) = 35.251% kept QE LYS+ 66 - QD PHE 72 9.39 +/- 0.38 0.021% * 0.0222% (0.25 1.00 0.02 0.10) = 0.000% HB3 ASN 35 - QD PHE 72 14.02 +/- 0.57 0.002% * 0.0469% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.5, residual support = 86.5: O T HB3 PHE 72 - QD PHE 72 2.40 +/- 0.06 96.531% * 99.4111% (0.98 10.00 4.50 86.52) = 99.997% kept QG GLU- 14 - QD PHE 72 9.83 +/- 2.01 1.800% * 0.0959% (0.95 1.00 0.02 0.02) = 0.002% HB2 ASP- 44 - QD PHE 72 5.51 +/- 0.79 1.066% * 0.0936% (0.92 1.00 0.02 0.02) = 0.001% QG GLU- 15 - QD PHE 72 6.38 +/- 1.32 0.578% * 0.0847% (0.84 1.00 0.02 0.02) = 0.001% HG12 ILE 119 - QD PHE 72 10.35 +/- 1.02 0.018% * 0.0880% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 13.99 +/- 0.77 0.003% * 0.0494% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 16.70 +/- 0.64 0.001% * 0.1012% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 15.68 +/- 1.99 0.002% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 16.79 +/- 0.95 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 185 (1.39, 6.69, 132.41 ppm): 12 chemical-shift based assignments, quality = 0.794, support = 0.887, residual support = 5.97: T HB VAL 42 - QD PHE 72 3.54 +/- 0.29 96.165% * 66.7066% (0.80 10.00 0.89 6.02) = 99.193% kept HB3 LEU 73 - QD PHE 72 7.10 +/- 0.23 1.673% * 31.0211% (0.73 1.00 4.59 39.02) = 0.802% HG3 LYS+ 65 - QD PHE 72 8.15 +/- 0.47 0.793% * 0.1491% (0.80 1.00 0.02 0.02) = 0.002% HB3 LYS+ 74 - QD PHE 72 8.32 +/- 0.54 0.674% * 0.1054% (0.57 1.00 0.02 0.02) = 0.001% QB LEU 98 - QD PHE 72 9.56 +/- 0.41 0.265% * 0.1556% (0.84 1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD PHE 72 10.46 +/- 0.95 0.204% * 0.1616% (0.87 1.00 0.02 0.02) = 0.001% T HB2 LYS+ 112 - QD PHE 72 16.18 +/- 0.40 0.011% * 1.1296% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD PHE 72 13.33 +/- 1.18 0.042% * 0.1846% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 13.16 +/- 2.01 0.072% * 0.0980% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.01 +/- 0.60 0.070% * 0.0907% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 14.65 +/- 0.66 0.021% * 0.0699% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 16.67 +/- 1.09 0.009% * 0.1279% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.409, support = 0.0197, residual support = 28.1: T QD1 LEU 67 - QD PHE 72 4.25 +/- 1.22 83.747% * 35.0306% (0.41 10.00 0.02 29.70) = 94.608% kept T QD1 ILE 119 - QD PHE 72 8.18 +/- 0.55 2.685% * 44.8305% (0.53 10.00 0.02 0.02) = 3.881% kept QD2 LEU 40 - QD PHE 72 7.01 +/- 0.37 7.509% * 3.8202% (0.45 1.00 0.02 0.02) = 0.925% HB VAL 75 - QD PHE 72 10.24 +/- 0.96 0.980% * 8.3522% (0.98 1.00 0.02 0.02) = 0.264% HG3 LYS+ 74 - QD PHE 72 8.40 +/- 0.76 3.358% * 1.8971% (0.22 1.00 0.02 0.02) = 0.205% QG2 ILE 103 - QD PHE 72 10.76 +/- 0.35 0.590% * 2.6300% (0.31 1.00 0.02 0.02) = 0.050% HB2 LEU 104 - QD PHE 72 10.46 +/- 0.38 0.704% * 2.1247% (0.25 1.00 0.02 0.02) = 0.048% QG2 VAL 108 - QD PHE 72 11.36 +/- 0.50 0.427% * 1.3147% (0.15 1.00 0.02 0.02) = 0.018% Distance limit 4.32 A violated in 8 structures by 0.42 A, eliminated. Peak unassigned. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.82, residual support = 39.0: QD2 LEU 73 - QD PHE 72 4.67 +/- 0.27 84.581% * 98.9982% (0.95 5.82 39.02) = 99.980% kept QG1 VAL 43 - QD PHE 72 6.82 +/- 0.22 9.131% * 0.0555% (0.15 0.02 0.02) = 0.006% QD1 ILE 56 - QD PHE 72 9.52 +/- 0.31 1.253% * 0.3565% (0.99 0.02 0.02) = 0.005% QG1 VAL 41 - QD PHE 72 7.86 +/- 0.26 3.969% * 0.1000% (0.28 0.02 0.02) = 0.005% HG LEU 31 - QD PHE 72 10.32 +/- 0.71 0.819% * 0.3005% (0.84 0.02 0.02) = 0.003% HG3 LYS+ 121 - QD PHE 72 12.61 +/- 0.89 0.247% * 0.1893% (0.53 0.02 0.02) = 0.001% Distance limit 4.34 A violated in 2 structures by 0.35 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.95, residual support = 40.7: T QB ALA 64 - QD PHE 72 2.61 +/- 0.23 99.949% * 99.9781% (0.80 10.00 4.95 40.69) = 100.000% kept QD1 LEU 115 - QD PHE 72 9.51 +/- 0.44 0.051% * 0.0219% (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 189 (0.20, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 1.84, residual support = 35.6: T QG2 VAL 70 - QD PHE 72 3.10 +/- 0.54 100.000% *100.0000% (0.65 10.00 1.84 35.61) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.07, residual support = 40.7: T HA ALA 64 - QE PHE 72 2.53 +/- 0.16 99.873% * 99.5248% (0.38 10.00 4.07 40.69) = 100.000% kept QE LYS+ 66 - QE PHE 72 8.00 +/- 0.60 0.124% * 0.2123% (0.80 1.00 0.02 0.10) = 0.000% HB3 ASN 35 - QE PHE 72 14.81 +/- 0.61 0.003% * 0.2628% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.21, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.3, residual support = 35.6: T HB VAL 70 - QE PHE 72 2.15 +/- 0.53 99.720% * 98.7668% (0.99 10.00 3.30 35.61) = 99.998% kept T QG GLN 17 - QE PHE 72 7.97 +/- 0.51 0.191% * 0.9617% (0.97 10.00 0.02 0.02) = 0.002% HB2 MET 96 - QE PHE 72 8.82 +/- 0.82 0.046% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 9.24 +/- 0.87 0.028% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 12.84 +/- 0.83 0.004% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 13.02 +/- 0.58 0.009% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 18.80 +/- 0.57 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 15.87 +/- 0.91 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 1 structures by 0.03 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.06, residual support = 29.7: T HB2 LEU 67 - QE PHE 72 2.31 +/- 0.43 98.363% * 98.9499% (0.45 10.00 3.06 29.70) = 99.998% kept HG2 PRO 68 - QE PHE 72 7.11 +/- 1.04 0.711% * 0.1767% (0.80 1.00 0.02 0.02) = 0.001% HB ILE 19 - QE PHE 72 8.23 +/- 0.56 0.135% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 18 - QE PHE 72 6.94 +/- 1.15 0.416% * 0.0491% (0.22 1.00 0.02 6.70) = 0.000% QB GLU- 15 - QE PHE 72 7.88 +/- 1.16 0.269% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 10.67 +/- 0.70 0.020% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 8.65 +/- 0.42 0.067% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.12 +/- 0.60 0.009% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 11.88 +/- 1.03 0.010% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 19.09 +/- 0.73 0.001% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 3.06, residual support = 29.7: HB3 LEU 67 - QE PHE 72 2.72 +/- 0.61 96.926% * 89.2509% (0.38 3.06 29.70) = 99.980% kept QG LYS+ 66 - QE PHE 72 6.48 +/- 0.63 2.057% * 0.3464% (0.22 0.02 0.10) = 0.008% QB ALA 61 - QE PHE 72 6.99 +/- 0.54 0.575% * 0.8187% (0.53 0.02 0.02) = 0.005% HG12 ILE 19 - QE PHE 72 9.62 +/- 0.79 0.199% * 1.2998% (0.84 0.02 0.02) = 0.003% HD3 LYS+ 121 - QE PHE 72 11.35 +/- 1.97 0.067% * 1.4365% (0.92 0.02 0.02) = 0.001% QB LEU 98 - QE PHE 72 9.59 +/- 0.53 0.077% * 1.0067% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 74 - QE PHE 72 10.37 +/- 0.58 0.053% * 1.3956% (0.90 0.02 0.02) = 0.001% QB ALA 110 - QE PHE 72 11.58 +/- 0.89 0.024% * 1.1892% (0.76 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 14.40 +/- 1.49 0.014% * 0.5840% (0.38 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 15.60 +/- 1.08 0.005% * 1.1300% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 16.36 +/- 0.67 0.004% * 1.5423% (0.99 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 1 structures by 0.03 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.05, residual support = 29.7: T QD1 LEU 67 - QE PHE 72 2.77 +/- 0.52 97.962% * 98.1791% (0.41 10.00 3.05 29.70) = 99.991% kept T QD1 ILE 119 - QE PHE 72 7.02 +/- 0.53 0.576% * 1.2564% (0.53 10.00 0.02 0.02) = 0.008% QD2 LEU 40 - QE PHE 72 6.34 +/- 0.45 1.124% * 0.1071% (0.45 1.00 0.02 0.02) = 0.001% HB2 LEU 104 - QE PHE 72 9.28 +/- 0.69 0.125% * 0.0595% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 11.94 +/- 1.15 0.029% * 0.2341% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 10.22 +/- 0.71 0.070% * 0.0737% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 10.26 +/- 0.85 0.072% * 0.0532% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 11.16 +/- 0.84 0.041% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 196 (0.89, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.706, support = 4.38, residual support = 19.8: HB3 LEU 63 - QE PHE 72 2.23 +/- 0.69 82.366% * 80.7957% (0.73 4.39 19.23) = 96.347% kept QG1 VAL 70 - QE PHE 72 3.27 +/- 0.41 13.667% * 18.4185% (0.18 4.15 35.61) = 3.644% kept QD1 LEU 40 - QE PHE 72 4.29 +/- 0.56 3.435% * 0.1566% (0.31 0.02 0.02) = 0.008% QG1 VAL 18 - QE PHE 72 6.40 +/- 0.88 0.528% * 0.1265% (0.25 0.02 6.70) = 0.001% QG1 VAL 108 - QE PHE 72 12.68 +/- 0.76 0.004% * 0.5028% (0.99 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.884, support = 3.75, residual support = 19.2: QD1 LEU 63 - QE PHE 72 2.80 +/- 0.49 64.144% * 52.5779% (0.98 3.46 19.23) = 67.194% kept QD2 LEU 63 - QE PHE 72 3.21 +/- 0.77 35.419% * 46.4860% (0.69 4.36 19.23) = 32.804% kept QD1 LEU 73 - QE PHE 72 8.09 +/- 0.13 0.104% * 0.3042% (0.98 0.02 39.02) = 0.001% QD2 LEU 115 - QE PHE 72 8.39 +/- 0.55 0.088% * 0.2253% (0.73 0.02 0.02) = 0.000% QD1 LEU 104 - QE PHE 72 8.13 +/- 0.53 0.104% * 0.1391% (0.45 0.02 0.02) = 0.000% QG2 VAL 41 - QE PHE 72 7.76 +/- 0.28 0.136% * 0.0543% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 72 13.41 +/- 0.70 0.005% * 0.2131% (0.69 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.665, support = 3.78, residual support = 36.8: QB ALA 64 - QE PHE 72 3.44 +/- 0.33 27.207% * 95.0293% (0.69 4.22 40.69) = 88.882% kept QG1 VAL 42 - QE PHE 72 2.80 +/- 0.59 72.783% * 4.4432% (0.49 0.28 6.02) = 11.117% kept QB ALA 47 - QE PHE 72 14.37 +/- 0.60 0.004% * 0.3977% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 14.21 +/- 1.28 0.006% * 0.1298% (0.20 0.02 0.02) = 0.000% Distance limit 3.97 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 = 35.6: T QG2 VAL 70 - QE PHE 72 2.53 +/- 0.51 100.000% *100.0000% (0.90 10.00 4.44 35.61) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 200 (2.85, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 2.82, residual support = 40.7: T HA ALA 64 - HZ PHE 72 3.32 +/- 0.33 99.406% * 99.7900% (0.65 10.00 2.82 40.69) = 100.000% kept QE LYS+ 66 - HZ PHE 72 8.19 +/- 0.80 0.588% * 0.0812% (0.53 1.00 0.02 0.10) = 0.000% HB3 ASN 35 - HZ PHE 72 17.19 +/- 0.77 0.006% * 0.1288% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 35.6: T HB VAL 70 - HZ PHE 72 3.49 +/- 0.71 99.295% * 98.2503% (0.92 10.00 3.30 35.61) = 99.995% kept T QG GLN 17 - HZ PHE 72 9.69 +/- 0.55 0.371% * 1.0272% (0.97 10.00 0.02 0.02) = 0.004% T HB2 MET 96 - HZ PHE 72 10.64 +/- 1.05 0.269% * 0.5600% (0.53 10.00 0.02 0.02) = 0.002% HB2 LYS+ 38 - HZ PHE 72 14.96 +/- 0.90 0.028% * 0.0399% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HZ PHE 72 14.42 +/- 0.78 0.034% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 22.12 +/- 0.64 0.003% * 0.1062% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.02 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.446, support = 2.94, residual support = 29.5: T HB2 LEU 67 - HZ PHE 72 3.23 +/- 0.60 92.436% * 91.8521% (0.45 10.00 2.96 29.70) = 99.431% kept HG2 PRO 68 - HZ PHE 72 8.20 +/- 2.08 6.616% * 7.3371% (0.80 1.00 0.89 0.02) = 0.568% HB ILE 19 - HZ PHE 72 10.30 +/- 0.54 0.147% * 0.1488% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 18 - HZ PHE 72 8.70 +/- 1.24 0.364% * 0.0456% (0.22 1.00 0.02 6.70) = 0.000% QB GLU- 15 - HZ PHE 72 10.08 +/- 1.23 0.249% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HZ PHE 72 12.48 +/- 1.03 0.039% * 0.1711% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.50 +/- 0.47 0.105% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 14.04 +/- 0.71 0.018% * 0.1777% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 13.52 +/- 1.36 0.024% * 0.1325% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 22.44 +/- 0.81 0.001% * 0.0632% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.41, 6.71, 127.90 ppm): 11 chemical-shift based assignments, quality = 0.372, support = 2.91, residual support = 29.1: HB3 LEU 67 - HZ PHE 72 3.84 +/- 0.93 87.353% * 76.9286% (0.38 2.96 29.70) = 97.920% kept QG LYS+ 66 - HZ PHE 72 6.52 +/- 0.77 10.178% * 13.8038% (0.22 0.89 0.10) = 2.047% kept QB ALA 61 - HZ PHE 72 8.26 +/- 0.47 1.387% * 0.7294% (0.53 0.02 0.02) = 0.015% HD3 LYS+ 121 - HZ PHE 72 12.02 +/- 2.40 0.422% * 1.2797% (0.92 0.02 0.02) = 0.008% HG12 ILE 19 - HZ PHE 72 11.94 +/- 0.78 0.203% * 1.1579% (0.84 0.02 0.02) = 0.003% QB LEU 98 - HZ PHE 72 10.87 +/- 0.73 0.250% * 0.8968% (0.65 0.02 0.02) = 0.003% HB3 LYS+ 74 - HZ PHE 72 12.82 +/- 0.59 0.092% * 1.2433% (0.90 0.02 0.02) = 0.002% QB ALA 110 - HZ PHE 72 13.74 +/- 1.09 0.067% * 1.0595% (0.76 0.02 0.02) = 0.001% QB ALA 12 - HZ PHE 72 17.05 +/- 1.72 0.029% * 0.5203% (0.38 0.02 0.02) = 0.000% HB2 LEU 80 - HZ PHE 72 19.40 +/- 0.74 0.008% * 1.3740% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 18.56 +/- 1.20 0.010% * 1.0067% (0.73 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 4 structures by 0.23 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 2.95, residual support = 29.7: T QD1 LEU 67 - HZ PHE 72 2.82 +/- 0.74 98.637% * 96.1534% (0.41 10.00 2.95 29.70) = 99.993% kept T QD1 ILE 119 - HZ PHE 72 7.77 +/- 0.69 0.454% * 1.2305% (0.53 10.00 0.02 0.02) = 0.006% QD2 LEU 40 - HZ PHE 72 6.94 +/- 0.58 0.767% * 0.1049% (0.45 1.00 0.02 0.02) = 0.001% T HB VAL 75 - HZ PHE 72 14.55 +/- 1.25 0.009% * 2.2925% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HZ PHE 72 9.98 +/- 1.27 0.064% * 0.0583% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 11.44 +/- 1.17 0.033% * 0.0722% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 12.75 +/- 0.85 0.021% * 0.0521% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 13.07 +/- 1.18 0.015% * 0.0361% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 4 structures by 0.17 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.01, residual support = 21.5: T HB3 LEU 63 - HZ PHE 72 2.78 +/- 0.95 70.406% * 71.5017% (0.95 10.00 3.17 19.23) = 86.126% kept T QG1 VAL 70 - HZ PHE 72 3.83 +/- 0.66 28.585% * 28.3684% (0.38 10.00 2.03 35.61) = 13.874% kept QG1 VAL 18 - HZ PHE 72 8.12 +/- 0.93 0.254% * 0.0368% (0.49 1.00 0.02 6.70) = 0.000% QD1 LEU 123 - HZ PHE 72 7.36 +/- 0.81 0.510% * 0.0150% (0.20 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HZ PHE 72 8.12 +/- 0.82 0.240% * 0.0150% (0.20 1.00 0.02 20.22) = 0.000% QG1 VAL 108 - HZ PHE 72 14.82 +/- 1.05 0.004% * 0.0631% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.58, 6.71, 127.90 ppm): 7 chemical-shift based assignments, quality = 0.8, support = 2.49, residual support = 19.2: QD2 LEU 63 - HZ PHE 72 3.32 +/- 1.08 76.012% * 32.0962% (0.69 2.12 19.23) = 61.361% kept QD1 LEU 63 - HZ PHE 72 4.19 +/- 0.81 23.074% * 66.5709% (0.98 3.07 19.23) = 38.634% kept QD1 LEU 73 - HZ PHE 72 9.80 +/- 0.16 0.193% * 0.4331% (0.98 0.02 39.02) = 0.002% QD2 LEU 115 - HZ PHE 72 9.55 +/- 0.74 0.175% * 0.3208% (0.73 0.02 0.02) = 0.001% QD1 LEU 104 - HZ PHE 72 8.67 +/- 0.84 0.278% * 0.1981% (0.45 0.02 0.02) = 0.001% QG2 VAL 41 - HZ PHE 72 9.13 +/- 0.30 0.257% * 0.0774% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HZ PHE 72 15.91 +/- 0.78 0.011% * 0.3035% (0.69 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.03 A, kept. Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.6: T QG2 VAL 70 - HZ PHE 72 3.26 +/- 0.42 100.000% *100.0000% (0.90 10.00 4.44 35.61) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.88, residual support = 69.3: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.88 69.26) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 209 (10.56, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 69.3: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.999% * 99.9133% (0.98 1.00 69.26) = 100.000% kept HE1 TRP 87 - HN ILE 56 18.40 +/- 0.63 0.001% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 210 (7.13, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 69.3: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.984% * 99.7206% (0.98 10.00 1.00 69.26) = 100.000% kept QD PHE 97 - HE3 TRP 87 10.77 +/- 0.44 0.016% * 0.2030% (1.00 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HE3 TRP 87 19.89 +/- 1.61 0.000% * 0.0764% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.61, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 69.3: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.923% * 95.7740% (0.99 1.00 69.26) = 99.999% kept HD21 ASN 28 - HH2 TRP 87 8.68 +/- 0.61 0.066% * 1.8943% (0.98 0.02 0.02) = 0.001% QE PHE 60 - HH2 TRP 87 11.76 +/- 0.60 0.010% * 0.9407% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 19.27 +/- 0.35 0.001% * 0.7945% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 21.19 +/- 0.54 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.22, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.0, residual support = 69.3: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 99.268% * 97.3925% (0.90 1.00 69.26) = 100.000% kept HN PHE 59 - HN ILE 56 5.80 +/- 0.41 0.730% * 0.0262% (0.01 0.02 18.92) = 0.000% HN HIS 122 - HZ2 TRP 87 20.41 +/- 0.87 0.000% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 20.21 +/- 0.49 0.000% * 0.6039% (0.28 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 16.18 +/- 0.53 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 21.19 +/- 0.54 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 3.22 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 = 6.24: HZ2 TRP 27 - HZ2 TRP 87 2.54 +/- 0.46 99.992% * 99.3931% (0.87 0.75 6.24) = 100.000% kept HZ PHE 72 - HZ2 TRP 87 16.03 +/- 0.81 0.003% * 0.4715% (0.15 0.02 0.02) = 0.000% HZ2 TRP 27 - HN ILE 56 19.19 +/- 0.67 0.001% * 0.1150% (0.04 0.02 0.02) = 0.000% HZ PHE 72 - HN ILE 56 14.93 +/- 0.97 0.004% * 0.0205% (0.01 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.585, support = 0.0199, residual support = 0.0199: HD21 ASN 35 - HZ3 TRP 87 12.35 +/- 0.71 53.802% * 11.6802% (0.53 0.02 0.02) = 51.372% kept QE PHE 95 - HZ3 TRP 87 14.31 +/- 0.41 22.362% * 10.8062% (0.49 0.02 0.02) = 19.754% kept HN THR 23 - HZ3 TRP 87 15.99 +/- 0.52 11.648% * 11.6802% (0.53 0.02 0.02) = 11.122% kept HD2 HIS 22 - HZ3 TRP 87 18.04 +/- 0.97 5.919% * 20.4937% (0.92 0.02 0.02) = 9.916% kept HN LEU 67 - HZ3 TRP 87 20.66 +/- 0.29 2.457% * 19.9101% (0.90 0.02 0.02) = 3.998% kept HD1 TRP 49 - HZ3 TRP 87 21.82 +/- 0.89 1.824% * 22.0041% (0.99 0.02 0.02) = 3.281% kept QD PHE 55 - HZ3 TRP 87 21.52 +/- 0.84 1.989% * 3.4254% (0.15 0.02 0.02) = 0.557% Distance limit 3.37 A violated in 20 structures by 7.76 A, eliminated. Peak unassigned. Peak 215 (8.29, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.73, residual support = 22.3: HN ASP- 86 - HD1 TRP 87 4.32 +/- 0.18 99.794% * 97.7163% (0.38 3.73 22.32) = 99.998% kept HN GLU- 29 - HD1 TRP 87 13.93 +/- 0.47 0.096% * 1.1181% (0.80 0.02 0.02) = 0.001% HN GLN 30 - HD1 TRP 87 13.98 +/- 0.44 0.093% * 0.4310% (0.31 0.02 0.02) = 0.000% HN VAL 18 - HD1 TRP 87 18.60 +/- 0.70 0.017% * 0.7346% (0.53 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.09 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.75, residual support = 1.94: QD1 LEU 31 - HH2 TRP 87 4.73 +/- 0.36 100.000% *100.0000% (0.80 0.75 1.94) = 100.000% kept Distance limit 4.41 A violated in 7 structures by 0.37 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 1.96, residual support = 5.21: QD2 LEU 98 - HH2 TRP 87 3.84 +/- 0.67 89.268% * 74.2053% (0.53 1.00 2.00 5.34) = 97.615% kept QG2 VAL 41 - HH2 TRP 87 5.97 +/- 0.81 8.135% * 19.7178% (0.73 1.00 0.39 0.02) = 2.364% kept QD1 LEU 73 - HH2 TRP 87 8.28 +/- 0.54 1.290% * 0.6323% (0.45 1.00 0.02 0.02) = 0.012% QD1 LEU 80 - HH2 TRP 87 10.26 +/- 1.14 0.502% * 0.7421% (0.53 1.00 0.02 0.02) = 0.005% QD2 LEU 80 - HH2 TRP 87 9.33 +/- 0.87 0.673% * 0.2176% (0.15 1.00 0.02 0.02) = 0.002% QD2 LEU 63 - HH2 TRP 87 14.28 +/- 0.50 0.047% * 1.3825% (0.98 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HH2 TRP 87 13.19 +/- 0.40 0.074% * 0.6323% (0.45 1.00 0.02 0.02) = 0.001% T QD2 LEU 115 - HH2 TRP 87 18.19 +/- 0.62 0.011% * 2.4701% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 1 structures by 0.09 A, kept. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.0, residual support = 5.34: QD1 LEU 98 - HH2 TRP 87 4.09 +/- 0.42 99.404% * 97.8029% (0.76 2.00 5.34) = 99.996% kept QD2 LEU 104 - HH2 TRP 87 10.63 +/- 0.51 0.367% * 0.9293% (0.73 0.02 0.02) = 0.004% QD1 ILE 19 - HH2 TRP 87 14.07 +/- 0.43 0.070% * 0.7245% (0.57 0.02 0.02) = 0.001% QG2 THR 46 - HH2 TRP 87 13.48 +/- 0.35 0.089% * 0.3191% (0.25 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 87 14.13 +/- 0.71 0.070% * 0.2241% (0.18 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 6 structures by 0.32 A, kept. Peak 219 (4.35, 7.71, 120.66 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.31, residual support = 69.3: T HA TRP 87 - HE3 TRP 87 3.20 +/- 0.09 99.981% * 99.8092% (0.80 10.00 3.31 69.26) = 100.000% kept HA LYS+ 99 - HE3 TRP 87 13.64 +/- 0.45 0.017% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% HA PHE 59 - HE3 TRP 87 20.32 +/- 0.33 0.002% * 0.1203% (0.97 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HE3 TRP 87 22.86 +/- 0.57 0.001% * 0.0512% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.41, 7.71, 120.66 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.02, residual support = 69.3: O T HB2 TRP 87 - HE3 TRP 87 2.49 +/- 0.04 99.999% * 99.0099% (1.00 10.00 3.02 69.26) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 17.42 +/- 0.62 0.001% * 0.9901% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.946, support = 0.75, residual support = 1.48: T QD1 ILE 103 - HE3 TRP 87 4.46 +/- 0.32 93.876% * 99.1908% (0.95 10.00 0.75 1.48) = 99.995% kept QG2 ILE 103 - HE3 TRP 87 7.15 +/- 0.35 5.565% * 0.0777% (0.28 1.00 0.02 1.48) = 0.005% QD2 LEU 40 - HE3 TRP 87 11.35 +/- 0.49 0.378% * 0.0490% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HE3 TRP 87 15.01 +/- 0.60 0.072% * 0.2426% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 87 18.84 +/- 0.44 0.017% * 0.2796% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HE3 TRP 87 16.78 +/- 0.49 0.036% * 0.1049% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 87 15.75 +/- 1.01 0.056% * 0.0553% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 1 structures by 0.20 A, kept. Peak 222 (4.35, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.28, residual support = 69.3: HA TRP 87 - HD1 TRP 87 4.53 +/- 0.06 99.933% * 99.1140% (0.80 4.28 69.26) = 100.000% kept HA PHE 59 - HD1 TRP 87 19.51 +/- 0.43 0.016% * 0.5587% (0.97 0.02 0.02) = 0.000% HA LYS+ 99 - HD1 TRP 87 16.42 +/- 0.41 0.045% * 0.0893% (0.15 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 23.04 +/- 0.45 0.006% * 0.2380% (0.41 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.25 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 4.31, residual support = 11.0: T HA VAL 83 - HD1 TRP 87 4.23 +/- 0.17 99.223% * 95.9068% (0.41 10.00 4.31 11.01) = 99.993% kept T HA VAL 24 - HD1 TRP 87 9.62 +/- 0.59 0.740% * 0.8755% (0.38 10.00 0.02 0.02) = 0.007% T HA LYS+ 38 - HD1 TRP 87 19.93 +/- 0.61 0.009% * 2.0922% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD1 TRP 87 17.81 +/- 0.53 0.018% * 1.0459% (0.45 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 19.89 +/- 0.57 0.010% * 0.0796% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.22 A, kept. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.95, residual support = 69.3: O HB2 TRP 87 - HD1 TRP 87 3.85 +/- 0.02 99.975% * 95.1858% (1.00 1.00 3.95 69.26) = 99.999% kept T HB2 PHE 60 - HD1 TRP 87 15.47 +/- 0.69 0.025% * 4.8142% (1.00 10.00 0.02 0.02) = 0.001% Distance limit 4.21 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 3.31 +/- 0.14 99.926% * 98.2033% (1.00 10.00 3.60 22.32) = 100.000% kept T HB2 ASN 28 - HD1 TRP 87 13.31 +/- 0.48 0.024% * 0.8221% (0.84 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 17.27 +/- 0.92 0.005% * 0.7881% (0.80 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 12.39 +/- 0.45 0.039% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 18.25 +/- 1.00 0.004% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 21.63 +/- 0.93 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 69.3: O HB3 TRP 87 - HD1 TRP 87 2.75 +/- 0.03 99.839% * 95.8665% (0.25 3.49 69.26) = 99.998% kept HG3 MET 96 - HD1 TRP 87 8.08 +/- 0.37 0.160% * 1.2491% (0.57 0.02 0.02) = 0.002% HG2 GLU- 36 - HD1 TRP 87 21.65 +/- 0.54 0.000% * 1.7667% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 21.29 +/- 0.58 0.000% * 0.4366% (0.20 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 24.23 +/- 0.68 0.000% * 0.6810% (0.31 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.874, support = 3.13, residual support = 11.5: T QG2 VAL 83 - HD1 TRP 87 2.59 +/- 0.47 53.713% * 89.2808% (0.90 10.00 3.11 11.01) = 90.939% kept QD1 ILE 89 - HD1 TRP 87 2.68 +/- 0.44 45.029% * 10.6116% (0.65 1.00 3.30 16.36) = 9.061% kept QG2 VAL 43 - HD1 TRP 87 5.06 +/- 0.74 1.227% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HD1 TRP 87 9.31 +/- 0.62 0.031% * 0.0942% (0.95 1.00 0.02 1.94) = 0.000% Distance limit 3.24 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 = 0.93, support = 0.942, residual support = 16.0: T QG2 ILE 89 - HD1 TRP 87 4.31 +/- 0.09 61.525% * 88.5693% (0.95 10.00 0.90 16.36) = 92.573% kept QG1 VAL 83 - HD1 TRP 87 4.74 +/- 0.54 38.440% * 11.3727% (0.73 1.00 1.50 11.01) = 7.427% kept QD1 LEU 104 - HD1 TRP 87 15.03 +/- 0.55 0.035% * 0.0581% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.519, support = 0.74, residual support = 5.26: QD2 LEU 98 - HZ2 TRP 87 4.80 +/- 0.52 58.939% * 84.4550% (0.53 0.75 5.34) = 98.614% kept QG2 VAL 41 - HZ2 TRP 87 6.18 +/- 0.63 13.924% * 3.1084% (0.73 0.02 0.02) = 0.857% QD1 LEU 73 - HZ2 TRP 87 7.13 +/- 0.57 6.201% * 1.9191% (0.45 0.02 0.02) = 0.236% QD1 LEU 80 - HZ2 TRP 87 8.21 +/- 1.14 4.144% * 2.2521% (0.53 0.02 0.02) = 0.185% QD2 LEU 80 - HZ2 TRP 87 7.27 +/- 0.89 6.434% * 0.6605% (0.15 0.02 0.02) = 0.084% QD2 LEU 63 - HZ2 TRP 87 14.24 +/- 0.48 0.087% * 4.1959% (0.98 0.02 0.02) = 0.007% QD1 LEU 63 - HZ2 TRP 87 12.95 +/- 0.43 0.152% * 1.9191% (0.45 0.02 0.02) = 0.006% QD2 LEU 115 - HN ILE 56 6.83 +/- 0.16 7.344% * 0.0325% (0.01 0.02 0.02) = 0.005% QD1 LEU 63 - HN ILE 56 8.77 +/- 0.72 1.880% * 0.0833% (0.02 0.02 0.02) = 0.003% QD2 LEU 63 - HN ILE 56 10.50 +/- 0.88 0.671% * 0.1821% (0.04 0.02 0.02) = 0.002% QD2 LEU 115 - HZ2 TRP 87 17.90 +/- 0.67 0.022% * 0.7497% (0.18 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 56 16.26 +/- 1.53 0.044% * 0.0977% (0.02 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 56 15.61 +/- 0.60 0.052% * 0.0833% (0.02 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 56 16.97 +/- 0.44 0.030% * 0.1349% (0.03 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 56 16.40 +/- 0.52 0.040% * 0.0977% (0.02 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 56 16.57 +/- 0.70 0.036% * 0.0287% (0.01 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 4 structures by 0.34 A, kept. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.186, support = 0.671, residual support = 1.74: QD1 LEU 31 - HZ2 TRP 87 4.29 +/- 0.27 38.822% * 92.4210% (0.15 0.75 1.94) = 89.127% kept QG2 VAL 43 - HZ2 TRP 87 3.96 +/- 0.38 61.122% * 7.1612% (0.45 0.02 0.02) = 10.873% kept QG2 VAL 43 - HN ILE 56 13.23 +/- 0.49 0.047% * 0.3108% (0.02 0.02 0.02) = 0.000% QD1 LEU 31 - HN ILE 56 17.64 +/- 0.82 0.009% * 0.1070% (0.01 0.02 0.02) = 0.000% Distance limit 4.25 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 = 0.77, support = 1.69, residual support = 43.4: HA TRP 49 - HE3 TRP 49 4.46 +/- 0.24 42.060% * 59.3830% (0.69 2.18 77.46) = 53.981% kept HA CYS 50 - HE3 TRP 49 4.44 +/- 1.35 55.567% * 38.2927% (0.87 1.11 3.49) = 45.988% kept HA ALA 47 - HE3 TRP 49 7.30 +/- 1.05 2.180% * 0.6060% (0.76 0.02 14.88) = 0.029% HA1 GLY 109 - HE3 TRP 49 12.20 +/- 1.54 0.119% * 0.6624% (0.84 0.02 0.02) = 0.002% HA VAL 108 - HE3 TRP 49 13.09 +/- 1.49 0.069% * 0.5130% (0.65 0.02 0.02) = 0.001% HA CYS 21 - HE3 TRP 49 20.51 +/- 1.11 0.005% * 0.3860% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 28.39 +/- 1.71 0.001% * 0.1569% (0.20 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.02 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 77.3: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.504% * 23.6887% (1.00 0.02 77.46) = 99.774% kept QE PHE 95 - HE3 TRP 49 13.13 +/- 1.20 0.402% * 8.9104% (0.38 0.02 0.02) = 0.152% HD2 HIS 22 - HE3 TRP 49 18.33 +/- 2.17 0.058% * 23.2713% (0.98 0.02 0.02) = 0.057% HN THR 23 - HE3 TRP 49 20.07 +/- 1.12 0.028% * 9.7604% (0.41 0.02 0.02) = 0.012% HN LEU 67 - HE3 TRP 49 25.98 +/- 1.32 0.006% * 19.0107% (0.80 0.02 0.02) = 0.005% HD21 ASN 35 - HE3 TRP 49 30.96 +/- 1.85 0.002% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 3.76 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 0.0199, residual support = 74.6: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 94.180% * 16.7579% (0.84 0.02 77.46) = 96.327% kept QE PHE 95 - HH2 TRP 49 13.00 +/- 1.15 1.969% * 15.3326% (0.76 0.02 0.02) = 1.842% kept QD PHE 55 - HH2 TRP 49 13.32 +/- 2.17 3.113% * 6.8436% (0.34 0.02 0.02) = 1.300% kept HD2 HIS 22 - HH2 TRP 49 18.58 +/- 2.66 0.280% * 13.7814% (0.69 0.02 0.02) = 0.235% HN THR 23 - HH2 TRP 49 19.50 +/- 1.95 0.180% * 16.0651% (0.80 0.02 0.02) = 0.176% HE3 TRP 27 - HH2 TRP 49 19.04 +/- 2.01 0.235% * 5.5782% (0.28 0.02 0.02) = 0.080% HN LEU 67 - HH2 TRP 49 26.12 +/- 1.38 0.027% * 20.0629% (1.00 0.02 0.02) = 0.033% HD21 ASN 35 - HH2 TRP 49 28.95 +/- 2.25 0.016% * 5.5782% (0.28 0.02 0.02) = 0.005% Distance limit 3.68 A violated in 20 structures by 2.92 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.724, support = 3.83, residual support = 60.5: HA TRP 49 - HD1 TRP 49 4.19 +/- 0.23 66.554% * 44.0983% (0.69 4.22 77.46) = 76.075% kept HA CYS 50 - HD1 TRP 49 6.18 +/- 1.57 16.729% * 40.5128% (0.87 3.07 3.49) = 17.567% kept HA ALA 47 - HD1 TRP 49 5.41 +/- 0.85 16.650% * 14.7304% (0.76 1.27 14.88) = 6.357% kept HA1 GLY 109 - HD1 TRP 49 15.15 +/- 1.76 0.029% * 0.2539% (0.84 0.02 0.02) = 0.000% HA VAL 108 - HD1 TRP 49 15.14 +/- 1.62 0.027% * 0.1966% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 18.42 +/- 1.00 0.009% * 0.1479% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 28.87 +/- 1.06 0.001% * 0.0601% (0.20 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.69, 7.13, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 0.75, residual support = 5.34: QD1 LEU 98 - HZ3 TRP 87 3.97 +/- 0.29 99.936% * 94.4327% (0.45 0.75 5.34) = 99.996% kept QG2 ILE 19 - HZ3 TRP 87 13.70 +/- 0.45 0.064% * 5.5673% (0.99 0.02 0.02) = 0.004% Distance limit 4.46 A violated in 0 structures by 0.01 A, kept. Peak 236 (0.98, 7.13, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.652, support = 0.74, residual support = 1.48: QD1 ILE 103 - HZ3 TRP 87 4.03 +/- 0.56 95.048% * 61.3749% (0.65 0.75 1.48) = 98.062% kept QG2 ILE 103 - HZ3 TRP 87 6.88 +/- 0.47 4.046% * 28.1111% (0.95 0.23 1.48) = 1.912% kept QD2 LEU 40 - HZ3 TRP 87 10.15 +/- 0.44 0.495% * 2.1132% (0.84 0.02 0.02) = 0.018% HB VAL 75 - HZ3 TRP 87 11.31 +/- 0.48 0.253% * 0.6309% (0.25 0.02 0.02) = 0.003% QD2 LEU 71 - HZ3 TRP 87 13.86 +/- 0.60 0.080% * 1.9335% (0.76 0.02 0.02) = 0.003% QD1 LEU 67 - HZ3 TRP 87 15.12 +/- 0.97 0.048% * 2.1946% (0.87 0.02 0.02) = 0.002% HG3 LYS+ 74 - HZ3 TRP 87 17.32 +/- 0.41 0.019% * 2.5076% (0.99 0.02 0.02) = 0.001% QG2 ILE 119 - HZ3 TRP 87 18.92 +/- 0.54 0.011% * 1.1343% (0.45 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.82, 7.13, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.77, support = 0.0199, residual support = 1.31: HG12 ILE 103 - HZ3 TRP 87 5.40 +/- 0.39 89.151% * 11.3326% (0.76 0.02 1.48) = 88.224% kept HB VAL 41 - HZ3 TRP 87 8.64 +/- 0.78 6.605% * 13.2989% (0.90 0.02 0.02) = 7.671% kept QB LYS+ 102 - HZ3 TRP 87 9.40 +/- 0.63 3.579% * 11.3326% (0.76 0.02 0.02) = 3.542% kept HB2 LEU 71 - HZ3 TRP 87 13.16 +/- 0.58 0.470% * 8.9941% (0.61 0.02 0.02) = 0.369% HG2 PRO 93 - HZ3 TRP 87 17.53 +/- 0.43 0.080% * 14.0274% (0.95 0.02 0.02) = 0.098% QB LYS+ 66 - HZ3 TRP 87 19.79 +/- 0.30 0.039% * 14.6976% (0.99 0.02 0.02) = 0.050% QB LYS+ 65 - HZ3 TRP 87 21.43 +/- 0.30 0.024% * 9.5928% (0.65 0.02 0.02) = 0.020% HB3 PRO 52 - HZ3 TRP 87 21.52 +/- 1.75 0.026% * 7.2180% (0.49 0.02 0.02) = 0.016% HG LEU 123 - HZ3 TRP 87 24.23 +/- 0.97 0.012% * 7.2180% (0.49 0.02 0.02) = 0.007% HB3 GLN 17 - HZ3 TRP 87 23.19 +/- 0.57 0.015% * 2.2880% (0.15 0.02 0.02) = 0.003% Distance limit 4.72 A violated in 14 structures by 0.61 A, eliminated. Peak unassigned. Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.87, residual support = 73.6: HN PHE 95 - QD PHE 95 2.44 +/- 0.45 100.000% *100.0000% (0.61 3.87 73.55) = 100.000% kept Distance limit 4.12 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 = 73.6: T HA PHE 95 - QD PHE 95 2.97 +/- 0.35 100.000% *100.0000% (0.98 10.00 3.44 73.55) = 100.000% kept Distance limit 4.15 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 = 0.884, support = 0.0197, residual support = 0.739: HA ASP- 44 - QD PHE 95 4.67 +/- 0.66 97.672% * 12.0396% (0.90 0.02 0.75) = 98.538% kept HA ILE 103 - QD PHE 95 10.68 +/- 0.11 0.823% * 9.7483% (0.73 0.02 0.02) = 0.672% HB THR 77 - QD PHE 95 12.39 +/- 0.77 0.344% * 11.2132% (0.84 0.02 0.02) = 0.323% HA LEU 104 - QD PHE 95 11.36 +/- 0.19 0.580% * 3.7325% (0.28 0.02 0.02) = 0.181% HA SER 85 - QD PHE 95 15.61 +/- 0.35 0.084% * 11.2132% (0.84 0.02 0.02) = 0.079% HA ASP- 86 - QD PHE 95 15.79 +/- 0.30 0.077% * 9.7483% (0.73 0.02 0.02) = 0.063% HA1 GLY 51 - QD PHE 95 13.69 +/- 0.47 0.189% * 2.6567% (0.20 0.02 0.02) = 0.042% HA THR 39 - QD PHE 95 14.65 +/- 0.48 0.128% * 3.7325% (0.28 0.02 0.02) = 0.040% HA GLU- 14 - QD PHE 95 18.22 +/- 1.16 0.038% * 8.6845% (0.65 0.02 0.02) = 0.028% HA GLU- 79 - QD PHE 95 16.96 +/- 0.59 0.049% * 4.5792% (0.34 0.02 0.02) = 0.019% HA ALA 12 - QD PHE 95 23.20 +/- 1.44 0.009% * 10.2595% (0.76 0.02 0.02) = 0.008% HA MET 11 - QD PHE 95 25.09 +/- 2.39 0.007% * 12.3925% (0.92 0.02 0.02) = 0.007% Distance limit 4.11 A violated in 17 structures by 0.71 A, eliminated. Peak unassigned. Peak 242 (3.19, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.0, residual support = 73.6: O T HB2 PHE 95 - QD PHE 95 2.56 +/- 0.13 100.000% *100.0000% (0.97 10.00 3.00 73.55) = 100.000% kept Distance limit 3.71 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 = 73.6: O T HB3 PHE 95 - QD PHE 95 2.36 +/- 0.15 99.980% * 99.8712% (0.99 10.00 3.31 73.55) = 100.000% kept HG2 GLN 116 - QD PHE 95 9.95 +/- 0.48 0.020% * 0.1008% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - QD PHE 95 20.88 +/- 0.52 0.000% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.86, residual support = 40.8: T HB VAL 107 - QD PHE 95 2.34 +/- 0.45 99.822% * 99.7392% (0.92 10.00 3.86 40.79) = 100.000% kept HB3 PHE 45 - QD PHE 95 8.25 +/- 0.47 0.095% * 0.0568% (0.53 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - QD PHE 95 8.24 +/- 0.42 0.080% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 95 14.92 +/- 0.81 0.002% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 17.23 +/- 0.73 0.001% * 0.0902% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.716, support = 0.624, residual support = 4.21: HB2 LEU 63 - QD PHE 95 4.68 +/- 0.57 41.181% * 32.4750% (0.65 0.75 5.80) = 71.658% kept HB3 PRO 93 - QD PHE 95 4.87 +/- 0.45 25.989% * 15.8748% (1.00 0.24 0.02) = 22.106% kept HB VAL 42 - QD PHE 95 6.83 +/- 0.39 3.342% * 15.4943% (0.31 0.75 1.47) = 2.774% kept HG3 LYS+ 106 - QD PHE 95 7.88 +/- 0.28 1.335% * 27.2333% (0.61 0.67 0.02) = 1.948% kept HB3 ASP- 44 - QD PHE 95 5.29 +/- 1.55 26.138% * 1.0231% (0.76 0.02 0.75) = 1.433% kept HG LEU 98 - QD PHE 95 9.46 +/- 0.52 0.459% * 1.2919% (0.97 0.02 0.02) = 0.032% HG2 LYS+ 111 - QD PHE 95 8.90 +/- 0.62 0.672% * 0.4132% (0.31 0.02 0.02) = 0.015% QB ALA 84 - QD PHE 95 11.38 +/- 0.43 0.145% * 1.3357% (1.00 0.02 0.02) = 0.010% HB2 LYS+ 112 - QD PHE 95 10.27 +/- 0.24 0.267% * 0.6516% (0.49 0.02 0.02) = 0.009% HB3 LEU 73 - QD PHE 95 10.62 +/- 0.98 0.193% * 0.5024% (0.38 0.02 0.02) = 0.005% QB ALA 124 - QD PHE 95 13.57 +/- 0.68 0.053% * 1.2006% (0.90 0.02 0.02) = 0.003% HG3 LYS+ 65 - QD PHE 95 12.01 +/- 0.77 0.114% * 0.4132% (0.31 0.02 0.02) = 0.003% HB3 LEU 80 - QD PHE 95 13.54 +/- 0.65 0.049% * 0.7043% (0.53 0.02 0.02) = 0.002% HB2 LEU 31 - QD PHE 95 14.88 +/- 0.65 0.030% * 0.5024% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 102 - QD PHE 95 16.13 +/- 0.73 0.019% * 0.5503% (0.41 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD PHE 95 16.86 +/- 0.65 0.014% * 0.3338% (0.25 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.95, residual support = 40.8: T QG2 VAL 107 - QD PHE 95 2.25 +/- 0.36 99.956% * 99.7831% (0.99 10.00 2.95 40.79) = 100.000% kept HG13 ILE 103 - QD PHE 95 9.64 +/- 0.38 0.024% * 0.0806% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 10.85 +/- 0.55 0.012% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 11.48 +/- 0.66 0.008% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.896, support = 2.93, residual support = 5.79: QD1 LEU 63 - QD PHE 95 2.37 +/- 0.57 93.757% * 90.8031% (0.90 1.00 2.93 5.80) = 99.904% kept T QD2 LEU 115 - QD PHE 95 5.99 +/- 0.39 1.025% * 6.8498% (0.99 10.00 0.02 0.02) = 0.082% QD2 LEU 63 - QD PHE 95 4.23 +/- 0.34 5.043% * 0.2133% (0.31 1.00 0.02 5.80) = 0.013% QD1 LEU 73 - QD PHE 95 9.51 +/- 0.64 0.098% * 0.6198% (0.90 1.00 0.02 0.02) = 0.001% QD1 LEU 104 - QD PHE 95 9.57 +/- 0.35 0.041% * 0.5772% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 95 12.29 +/- 0.82 0.016% * 0.6774% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 95 11.51 +/- 0.50 0.019% * 0.2594% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.21 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 = 0.643, support = 0.746, residual support = 1.46: T QG1 VAL 42 - QD PHE 95 3.83 +/- 0.35 95.361% * 84.5098% (0.65 10.00 0.75 1.47) = 99.419% kept QB ALA 64 - QD PHE 95 6.84 +/- 0.51 3.581% * 12.7204% (0.53 1.00 1.39 0.15) = 0.562% T QB ALA 47 - QD PHE 95 9.66 +/- 0.52 0.563% * 2.6623% (0.76 10.00 0.02 0.02) = 0.019% HG2 LYS+ 112 - QD PHE 95 9.65 +/- 1.20 0.495% * 0.1075% (0.31 1.00 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 1 structures by 0.07 A, kept. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.714, support = 3.26, residual support = 9.61: HA ILE 119 - HD2 HIS 122 2.52 +/- 0.85 93.355% * 46.7477% (0.73 3.16 10.14) = 92.648% kept HA THR 118 - HD2 HIS 122 4.74 +/- 0.28 6.617% * 52.3352% (0.57 4.53 2.95) = 7.351% kept HD3 PRO 58 - HD2 HIS 122 11.42 +/- 0.71 0.020% * 0.1259% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 15.88 +/- 0.59 0.005% * 0.1134% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 18.74 +/- 0.51 0.002% * 0.2310% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 20.97 +/- 0.71 0.001% * 0.1829% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 24.52 +/- 0.95 0.000% * 0.2639% (0.65 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.02 A, kept. Peak 250 (3.47, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.79, residual support = 73.4: O T HB2 HIS 122 - HD2 HIS 122 3.86 +/- 0.06 99.789% * 99.7225% (0.49 10.00 3.79 73.41) = 100.000% kept HA LYS+ 112 - HD2 HIS 122 11.07 +/- 0.70 0.191% * 0.1566% (0.76 1.00 0.02 0.02) = 0.000% HB THR 46 - HD2 HIS 122 16.28 +/- 0.68 0.018% * 0.0511% (0.25 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 24.57 +/- 0.80 0.002% * 0.0699% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 251 (2.76, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.958, support = 3.96, residual support = 72.9: O T HB3 HIS 122 - HD2 HIS 122 2.80 +/- 0.09 95.623% * 85.8231% (0.97 10.00 3.99 73.41) = 99.253% kept QE LYS+ 121 - HD2 HIS 122 6.35 +/- 1.47 4.376% * 14.1067% (0.69 1.00 4.62 51.32) = 0.747% HG2 GLN 30 - HD2 HIS 122 20.06 +/- 0.99 0.001% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 25.08 +/- 0.77 0.000% * 0.0503% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.389, support = 0.0196, residual support = 0.0196: HB3 ASP- 105 - HD2 HIS 122 6.22 +/- 0.95 80.159% * 4.4223% (0.34 0.02 0.02) = 75.103% kept QB LYS+ 106 - HD2 HIS 122 10.06 +/- 0.57 4.681% * 8.3868% (0.65 0.02 0.02) = 8.317% kept HG3 PRO 68 - HD2 HIS 122 11.43 +/- 2.49 10.100% * 3.2327% (0.25 0.02 0.02) = 6.918% kept HB ILE 56 - HD2 HIS 122 12.58 +/- 0.54 1.479% * 12.7077% (0.98 0.02 0.02) = 3.982% kept HB3 PRO 58 - HD2 HIS 122 12.23 +/- 0.89 2.229% * 7.8633% (0.61 0.02 0.02) = 3.713% kept HB2 MET 92 - HD2 HIS 122 17.52 +/- 0.90 0.210% * 10.3811% (0.80 0.02 0.02) = 0.461% HB ILE 103 - HD2 HIS 122 14.37 +/- 1.01 0.530% * 3.6046% (0.28 0.02 0.02) = 0.405% HB3 LYS+ 38 - HD2 HIS 122 18.12 +/- 1.00 0.142% * 12.9357% (1.00 0.02 0.02) = 0.389% HB3 GLN 30 - HD2 HIS 122 18.77 +/- 0.76 0.126% * 11.9677% (0.92 0.02 0.02) = 0.319% QB LYS+ 33 - HD2 HIS 122 17.76 +/- 0.76 0.168% * 5.8124% (0.45 0.02 0.02) = 0.207% HG2 ARG+ 54 - HD2 HIS 122 18.94 +/- 0.75 0.124% * 4.0014% (0.31 0.02 0.02) = 0.105% HB3 GLN 90 - HD2 HIS 122 23.84 +/- 0.57 0.029% * 6.8209% (0.53 0.02 0.02) = 0.043% QB LYS+ 81 - HD2 HIS 122 24.63 +/- 0.66 0.024% * 7.8633% (0.61 0.02 0.02) = 0.040% Distance limit 4.23 A violated in 19 structures by 1.79 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.912, support = 5.72, residual support = 51.0: HB2 LYS+ 121 - HD2 HIS 122 4.29 +/- 0.25 93.223% * 68.6849% (0.92 5.76 51.32) = 97.267% kept HB2 LEU 123 - HD2 HIS 122 7.01 +/- 0.75 6.002% * 29.9557% (0.53 4.41 39.32) = 2.731% kept QD LYS+ 65 - HD2 HIS 122 11.67 +/- 0.90 0.288% * 0.2445% (0.95 0.02 0.02) = 0.001% QB ALA 57 - HD2 HIS 122 12.03 +/- 0.51 0.216% * 0.0399% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 14.10 +/- 0.96 0.087% * 0.0970% (0.38 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 16.00 +/- 1.12 0.041% * 0.1975% (0.76 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 15.76 +/- 0.66 0.042% * 0.1463% (0.57 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 18.31 +/- 0.90 0.017% * 0.2579% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 15.15 +/- 0.64 0.052% * 0.0719% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 21.47 +/- 0.81 0.006% * 0.2533% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 17.06 +/- 0.86 0.026% * 0.0511% (0.20 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 1 structures by 0.17 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.9, support = 4.89, residual support = 51.3: HB3 LYS+ 121 - HD2 HIS 122 4.70 +/- 0.76 64.418% * 71.7278% (1.00 4.82 51.32) = 85.188% kept HD2 LYS+ 121 - HD2 HIS 122 5.42 +/- 1.33 29.778% * 26.9368% (0.34 5.29 51.32) = 14.789% kept QD LYS+ 66 - HD2 HIS 122 7.81 +/- 1.24 4.899% * 0.2166% (0.73 0.02 0.02) = 0.020% HG LEU 104 - HD2 HIS 122 10.51 +/- 0.96 0.397% * 0.2976% (1.00 0.02 0.02) = 0.002% HB3 LYS+ 111 - HD2 HIS 122 12.40 +/- 0.60 0.152% * 0.2879% (0.97 0.02 0.02) = 0.001% HG2 LYS+ 65 - HD2 HIS 122 11.84 +/- 1.19 0.257% * 0.0829% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 14.56 +/- 0.90 0.064% * 0.2822% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 18.94 +/- 1.86 0.016% * 0.1018% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 17.85 +/- 0.71 0.019% * 0.0664% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 1 structures by 0.18 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.212, support = 2.0, residual support = 9.72: QG2 ILE 119 - HD2 HIS 122 4.37 +/- 0.72 52.365% * 64.1754% (0.18 1.00 2.10 10.14) = 95.294% kept QD1 LEU 67 - HD2 HIS 122 5.56 +/- 2.68 45.551% * 3.4904% (1.00 1.00 0.02 1.18) = 4.508% kept QD2 LEU 40 - HD2 HIS 122 8.16 +/- 0.85 1.461% * 3.4982% (1.00 1.00 0.02 0.02) = 0.145% QG2 ILE 103 - HD2 HIS 122 10.21 +/- 0.90 0.387% * 3.3760% (0.97 1.00 0.02 0.02) = 0.037% T HB VAL 75 - HD2 HIS 122 17.44 +/- 1.06 0.012% * 19.8050% (0.57 10.00 0.02 0.02) = 0.006% QD1 ILE 103 - HD2 HIS 122 11.95 +/- 0.92 0.128% * 1.0797% (0.31 1.00 0.02 0.02) = 0.004% QD2 LEU 71 - HD2 HIS 122 12.56 +/- 0.65 0.078% * 1.4381% (0.41 1.00 0.02 0.02) = 0.003% HG3 LYS+ 74 - HD2 HIS 122 15.95 +/- 0.91 0.019% * 3.1373% (0.90 1.00 0.02 0.02) = 0.002% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 4.61, residual support = 39.3: QD1 LEU 123 - HD2 HIS 122 4.51 +/- 0.76 80.763% * 53.3876% (0.49 4.65 39.32) = 94.742% kept QD2 LEU 123 - HD2 HIS 122 7.03 +/- 0.66 5.163% * 45.7639% (0.49 3.98 39.32) = 5.192% kept HB3 LEU 104 - HD2 HIS 122 9.03 +/- 1.09 4.407% * 0.3942% (0.84 0.02 0.02) = 0.038% QG1 VAL 70 - HD2 HIS 122 6.69 +/- 0.74 9.119% * 0.1312% (0.28 0.02 0.02) = 0.026% QD1 LEU 71 - HD2 HIS 122 12.58 +/- 0.87 0.194% * 0.2297% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HD2 HIS 122 11.61 +/- 1.01 0.353% * 0.0934% (0.20 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 2 structures by 0.34 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.982, residual support = 2.95: T QG2 THR 118 - HD2 HIS 122 2.94 +/- 0.29 100.000% *100.0000% (0.69 10.00 0.98 2.95) = 100.000% kept Distance limit 3.01 A violated in 0 structures by 0.07 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 = 0.915, support = 1.33, residual support = 17.9: HB3 LEU 73 - HE3 TRP 27 4.42 +/- 1.13 67.405% * 75.8053% (0.94 1.35 18.38) = 97.035% kept HB2 LEU 80 - HE3 TRP 27 7.00 +/- 1.31 16.460% * 5.0217% (0.17 0.48 5.92) = 1.570% kept HG3 LYS+ 65 - HN LEU 67 6.52 +/- 0.62 8.711% * 8.0902% (0.15 0.89 0.02) = 1.338% kept HB VAL 42 - HE3 TRP 27 9.40 +/- 0.88 0.653% * 1.1640% (0.97 0.02 0.02) = 0.014% HB3 LYS+ 74 - HE3 TRP 27 8.06 +/- 0.31 1.739% * 0.3665% (0.31 0.02 0.02) = 0.012% HG3 LYS+ 33 - HE3 TRP 27 11.41 +/- 2.38 0.370% * 1.1849% (0.99 0.02 0.02) = 0.008% QB ALA 84 - HE3 TRP 27 9.46 +/- 1.05 1.402% * 0.2350% (0.20 0.02 0.02) = 0.006% QB LEU 98 - HE3 TRP 27 10.10 +/- 0.46 0.455% * 0.6723% (0.56 0.02 0.02) = 0.006% HB VAL 42 - HN LEU 67 8.45 +/- 0.22 1.450% * 0.1811% (0.15 0.02 0.02) = 0.005% HG LEU 98 - HE3 TRP 27 10.03 +/- 0.46 0.515% * 0.1607% (0.13 0.02 0.02) = 0.002% HG3 LYS+ 106 - HE3 TRP 27 15.39 +/- 1.01 0.051% * 0.9076% (0.76 0.02 0.02) = 0.001% HB3 PRO 93 - HE3 TRP 27 14.26 +/- 1.11 0.090% * 0.2644% (0.22 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 67 13.30 +/- 0.56 0.113% * 0.1748% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HE3 TRP 27 17.68 +/- 1.43 0.018% * 0.9919% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 102 - HE3 TRP 27 18.49 +/- 0.92 0.014% * 1.0962% (0.91 0.02 0.02) = 0.000% HG3 LYS+ 65 - HE3 TRP 27 18.52 +/- 1.04 0.012% * 1.1640% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 15.20 +/- 1.63 0.072% * 0.1844% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 13.88 +/- 2.31 0.156% * 0.0514% (0.04 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 15.59 +/- 1.72 0.050% * 0.1543% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 13.96 +/- 0.46 0.067% * 0.1046% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 16.56 +/- 0.78 0.023% * 0.1412% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 14.45 +/- 0.51 0.057% * 0.0570% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 24.26 +/- 0.55 0.003% * 1.0301% (0.86 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 22.02 +/- 1.99 0.007% * 0.3302% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 18.68 +/- 0.73 0.012% * 0.1603% (0.13 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 16.20 +/- 0.58 0.030% * 0.0411% (0.03 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 14.74 +/- 0.72 0.048% * 0.0250% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 21.09 +/- 1.44 0.006% * 0.1706% (0.14 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 20.53 +/- 0.51 0.007% * 0.0366% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 22.27 +/- 0.94 0.004% * 0.0324% (0.03 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 1 structures by 0.13 A, kept. Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 126 with multiple volume contributions : 78 eliminated by violation filter : 26 Peaks: selected : 244 without assignment : 40 with assignment : 204 with unique assignment : 147 with multiple assignment : 57 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 172 Atoms with eliminated volume contribution > 2.5: HH2 TRP 49 3.0 QD PHE 59 3.0 QD PHE 97 3.9