============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 11 0.900 -9.429 4.272 0.153 -99.200 -91.000 PHE 39 1.000 -15.394 -9.071 17.513 -99.200 -91.000 TYR 52 0.840 -8.928 -11.141 7.406 -99.200 -91.000 PHE 56 1.000 0.803 -5.799 7.714 -99.200 -91.000 TYR 79 0.840 -6.203 -13.720 13.529 -99.200 -91.000 PHE 89 1.000 2.064 9.444 19.081 -99.200 -91.000 PHE 106 1.000 8.251 -1.761 16.317 -99.200 -91.000 PHE 123 1.000 5.998 -10.838 13.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oxbB1 SER 1087 HA 0.02 -0.10 0.23 -0.75 4.49 3.88 1oxbB1 VAL 1088 H 0.03 0.06 0.11 -0.55 8.24 7.90 1oxbB1 VAL 1088 HA 0.05 0.15 0.66 -0.75 4.13 4.23 1oxbB1 VAL 1088 HB 0.05 -0.08 0.12 -0.04 2.12 2.16 1oxbB1 VAL 1088 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 1oxbB1 VAL 1088 HG23 0.04 0.03 0.01 -0.04 0.95 0.98 1oxbB1 LYS 1089 H 0.08 0.21 0.27 -0.55 8.42 8.43 1oxbB1 LYS 1089 HA 0.10 0.28 0.97 -0.75 4.32 4.93 1oxbB1 LYS 1089 HB2 0.05 0.06 -0.12 -0.04 1.87 1.81 1oxbB1 LYS 1089 HB3 0.09 0.05 0.08 -0.04 1.79 1.96 1oxbB1 LYS 1089 HG2 0.22 -0.07 -0.23 -0.04 1.46 1.34 1oxbB1 LYS 1089 HG3 0.10 0.02 -0.02 -0.04 1.46 1.51 1oxbB1 LYS 1089 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.50 1oxbB1 LYS 1089 HD3 -0.10 0.12 -0.30 -0.04 1.68 1.36 1oxbB1 LYS 1089 HE2 -0.16 -0.05 -0.13 -0.04 2.99 2.61 1oxbB1 LYS 1089 HE3 0.02 -0.06 -0.10 -0.04 2.99 2.82 1oxbB1 ILE 1090 H 0.14 0.74 0.32 -0.55 8.25 8.91 1oxbB1 ILE 1090 HA 0.15 0.22 1.13 -0.75 4.18 4.93 1oxbB1 ILE 1090 HB 0.12 -0.01 -0.06 -0.04 1.89 1.90 1oxbB1 ILE 1090 HG12 0.12 0.05 -0.09 -0.04 1.49 1.53 1oxbB1 ILE 1090 HG13 0.12 -0.07 -0.52 -0.04 1.21 0.70 1oxbB1 ILE 1090 HG23 0.23 -0.01 -0.32 -0.04 0.93 0.79 1oxbB1 ILE 1090 HD13 0.24 -0.00 -0.19 -0.04 0.88 0.89 1oxbB1 LEU 1091 H -0.17 0.54 0.31 -0.55 8.37 8.50 1oxbB1 LEU 1091 HA -0.25 0.19 1.02 -0.75 4.35 4.55 1oxbB1 LEU 1091 HB2 -2.12 0.02 -0.04 -0.04 1.64 -0.54 1oxbB1 LEU 1091 HB3 -0.73 0.03 0.15 -0.04 1.64 1.05 1oxbB1 LEU 1091 HG -0.26 -0.06 -0.47 -0.04 1.64 0.81 1oxbB1 LEU 1091 HD13 -0.20 0.03 -0.30 -0.04 0.93 0.42 1oxbB1 LEU 1091 HD23 -0.38 -0.02 -0.13 -0.04 0.89 0.33 1oxbB1 VAL 1092 H -0.06 0.91 0.39 -0.55 8.24 8.92 1oxbB1 VAL 1092 HA 0.07 0.19 1.08 -0.75 4.13 4.72 1oxbB1 VAL 1092 HB -0.01 0.02 0.14 -0.04 2.12 2.22 1oxbB1 VAL 1092 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 1oxbB1 VAL 1092 HG23 0.01 0.00 -0.21 -0.04 0.95 0.70 1oxbB1 VAL 1093 H 0.02 0.92 0.30 -0.55 8.24 8.93 1oxbB1 VAL 1093 HA -0.01 0.26 0.99 -0.75 4.13 4.62 1oxbB1 VAL 1093 HB -0.00 -0.07 0.19 -0.04 2.12 2.20 1oxbB1 VAL 1093 HG13 -0.00 -0.04 -0.34 -0.04 0.97 0.55 1oxbB1 VAL 1093 HG23 -0.07 0.03 -0.26 -0.04 0.95 0.61 1oxbB1 GLU 1094 H 0.01 0.59 0.21 -0.55 8.60 8.86 1oxbB1 GLU 1094 HA 0.02 0.05 0.67 -0.75 4.29 4.27 1oxbB1 GLU 1094 HB2 0.00 0.04 -0.06 -0.04 2.09 2.03 1oxbB1 GLU 1094 HB3 0.00 -0.12 0.06 -0.04 1.99 1.89 1oxbB1 GLU 1094 HG2 0.01 0.12 -0.10 -0.04 2.34 2.34 1oxbB1 GLU 1094 HG3 -0.00 0.01 -0.54 -0.04 2.34 1.77 1oxbB1 ASP 1095 H 0.02 0.14 0.17 -0.55 8.40 8.18 1oxbB1 ASP 1095 HA 0.02 0.31 0.70 -0.75 4.63 4.91 1oxbB1 ASP 1095 HB2 0.02 -0.00 0.26 -0.04 2.71 2.94 1oxbB1 ASP 1095 HB3 0.02 0.04 0.24 -0.04 2.70 2.96 1oxbB1 ASN 1096 H 0.02 0.08 -0.25 -0.55 8.53 7.83 1oxbB1 ASN 1096 HA 0.04 0.26 1.05 -0.75 4.76 5.36 1oxbB1 ASN 1096 HB2 0.01 0.09 -0.02 -0.04 2.88 2.93 1oxbB1 ASN 1096 HB3 0.00 -0.11 0.13 -0.04 2.79 2.77 1oxbB1 ASN 1096 HD21 0.01 0.06 0.03 -0.04 7.03 7.09 1oxbB1 ASN 1096 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 1oxbB1 HIS 1097 H 0.13 0.27 0.14 -0.55 8.41 8.40 1oxbB1 HIS 1097 HA -0.01 0.12 0.37 -0.75 4.63 4.35 1oxbB1 HIS 1097 HB2 -0.00 0.07 0.12 -0.04 3.26 3.41 1oxbB1 HIS 1097 HB3 -0.01 0.01 0.07 -0.04 3.20 3.23 1oxbB1 HIS 1097 HD2 -0.01 0.01 -0.07 -0.04 6.97 6.86 1oxbB1 HIS 1097 HE1 -0.00 0.06 -0.02 -0.04 7.75 7.74 1oxbB1 VAL 1098 H 0.02 0.09 -0.21 -0.55 8.24 7.59 1oxbB1 VAL 1098 HA -0.12 0.14 0.38 -0.75 4.13 3.78 1oxbB1 VAL 1098 HB -0.02 -0.06 0.06 -0.04 2.12 2.06 1oxbB1 VAL 1098 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 1oxbB1 VAL 1098 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 1oxbB1 ASN 1099 H -0.04 0.12 -0.23 -0.55 8.53 7.84 1oxbB1 ASN 1099 HA -0.06 0.07 0.42 -0.75 4.76 4.44 1oxbB1 ASN 1099 HB2 -0.03 0.09 0.08 -0.04 2.88 2.98 1oxbB1 ASN 1099 HB3 -0.04 0.01 0.00 -0.04 2.79 2.72 1oxbB1 ASN 1099 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.99 1oxbB1 ASN 1099 HD22 -0.04 0.00 0.02 -0.04 7.74 7.68 1oxbB1 GLN 1100 H -0.07 0.33 -0.26 -0.55 8.47 7.92 1oxbB1 GLN 1100 HA -0.07 0.02 0.33 -0.75 4.36 3.89 1oxbB1 GLN 1100 HB2 -0.13 0.12 0.14 -0.04 2.15 2.24 1oxbB1 GLN 1100 HB3 -0.03 0.02 -0.01 -0.04 2.02 1.96 1oxbB1 GLN 1100 HG2 0.00 -0.05 -0.04 -0.04 2.40 2.27 1oxbB1 GLN 1100 HG3 0.01 0.16 -0.08 -0.04 2.39 2.44 1oxbB1 GLN 1100 HE21 0.05 -0.10 -0.20 -0.04 6.97 6.68 1oxbB1 GLN 1100 HE22 0.03 0.06 0.10 -0.04 7.69 7.84 1oxbB1 GLU 1101 H -0.25 0.58 -0.12 -0.55 8.60 8.26 1oxbB1 GLU 1101 HA -0.14 0.05 0.34 -0.75 4.29 3.78 1oxbB1 GLU 1101 HB2 -0.18 0.09 0.15 -0.04 2.09 2.11 1oxbB1 GLU 1101 HB3 -0.13 -0.01 -0.01 -0.04 1.99 1.80 1oxbB1 GLU 1101 HG2 -0.31 -0.01 0.02 -0.04 2.34 1.99 1oxbB1 GLU 1101 HG3 -0.78 0.14 0.04 -0.04 2.34 1.69 1oxbB1 VAL 1102 H -0.10 0.43 -0.19 -0.55 8.24 7.82 1oxbB1 VAL 1102 HA -0.07 0.06 0.48 -0.75 4.13 3.85 1oxbB1 VAL 1102 HB -0.07 0.01 0.17 -0.04 2.12 2.18 1oxbB1 VAL 1102 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1oxbB1 VAL 1102 HG23 -0.06 0.05 0.03 -0.04 0.95 0.94 1oxbB1 ILE 1103 H -0.10 0.62 -0.02 -0.55 8.25 8.20 1oxbB1 ILE 1103 HA -0.14 0.01 0.35 -0.75 4.18 3.65 1oxbB1 ILE 1103 HB -0.17 -0.04 0.04 -0.04 1.89 1.68 1oxbB1 ILE 1103 HG12 -0.36 0.03 -0.19 -0.04 1.49 0.92 1oxbB1 ILE 1103 HG13 -0.32 -0.04 -0.04 -0.04 1.21 0.77 1oxbB1 ILE 1103 HG23 -0.13 0.06 -0.02 -0.04 0.93 0.79 1oxbB1 ILE 1103 HD13 -0.72 -0.00 -0.12 -0.04 0.88 -0.01 1oxbB1 LYS 1104 H -0.09 0.61 -0.17 -0.55 8.42 8.21 1oxbB1 LYS 1104 HA -0.06 0.02 0.35 -0.75 4.32 3.87 1oxbB1 LYS 1104 HB2 -0.05 0.00 0.05 -0.04 1.87 1.83 1oxbB1 LYS 1104 HB3 -0.06 0.08 0.10 -0.04 1.79 1.87 1oxbB1 LYS 1104 HG2 -0.02 0.00 -0.20 -0.04 1.46 1.20 1oxbB1 LYS 1104 HG3 -0.01 0.00 -0.00 -0.04 1.46 1.41 1oxbB1 LYS 1104 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.52 1oxbB1 LYS 1104 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.51 1oxbB1 LYS 1104 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1oxbB1 LYS 1104 HE3 0.01 0.07 0.01 -0.04 2.99 3.04 1oxbB1 ARG 1105 H -0.06 0.45 -0.32 -0.55 8.46 7.98 1oxbB1 ARG 1105 HA -0.03 0.04 0.51 -0.75 4.34 4.10 1oxbB1 ARG 1105 HB2 -0.04 0.03 0.14 -0.04 1.90 1.98 1oxbB1 ARG 1105 HB3 -0.05 0.13 0.22 -0.04 1.80 2.06 1oxbB1 ARG 1105 HG2 -0.03 -0.04 -0.01 -0.04 1.67 1.54 1oxbB1 ARG 1105 HG3 -0.03 -0.02 -0.21 -0.04 1.67 1.37 1oxbB1 ARG 1105 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1oxbB1 ARG 1105 HD3 -0.02 -0.02 0.07 -0.04 3.22 3.22 1oxbB1 MET 1106 H -0.07 0.53 -0.08 -0.55 8.47 8.31 1oxbB1 MET 1106 HA -0.04 0.02 0.41 -0.75 4.52 4.16 1oxbB1 MET 1106 HB2 -0.10 0.10 0.11 -0.04 2.15 2.22 1oxbB1 MET 1106 HB3 -0.07 -0.06 -0.02 -0.04 2.03 1.84 1oxbB1 MET 1106 HG2 -0.05 -0.05 0.01 -0.04 2.63 2.50 1oxbB1 MET 1106 HG3 -0.07 0.21 0.02 -0.04 2.56 2.68 1oxbB1 MET 1106 HE3 -0.05 -0.02 -0.04 -0.04 2.10 1.95 1oxbB1 LEU 1107 H -0.07 0.53 -0.26 -0.55 8.37 8.03 1oxbB1 LEU 1107 HA -0.03 0.02 0.44 -0.75 4.35 4.04 1oxbB1 LEU 1107 HB2 -0.04 0.11 0.10 -0.04 1.64 1.77 1oxbB1 LEU 1107 HB3 0.00 -0.01 -0.07 -0.04 1.64 1.52 1oxbB1 LEU 1107 HG -0.18 0.06 -0.07 -0.04 1.64 1.41 1oxbB1 LEU 1107 HD13 -0.12 -0.03 -0.22 -0.04 0.93 0.51 1oxbB1 LEU 1107 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.69 1oxbB1 ASN 1108 H -0.02 0.55 -0.08 -0.55 8.53 8.42 1oxbB1 ASN 1108 HA 0.00 0.21 0.36 -0.75 4.76 4.57 1oxbB1 ASN 1108 HB2 -0.02 0.06 0.21 -0.04 2.88 3.10 1oxbB1 ASN 1108 HB3 -0.01 -0.08 -0.00 -0.04 2.79 2.66 1oxbB1 ASN 1108 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.90 1oxbB1 ASN 1108 HD22 -0.01 -0.07 0.00 -0.04 7.74 7.61 1oxbB1 LEU 1109 H -0.02 0.48 -0.31 -0.55 8.37 7.97 1oxbB1 LEU 1109 HA -0.01 0.05 0.40 -0.75 4.35 4.04 1oxbB1 LEU 1109 HB2 -0.02 0.10 0.13 -0.04 1.64 1.81 1oxbB1 LEU 1109 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.59 1oxbB1 LEU 1109 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 1oxbB1 LEU 1109 HD13 -0.01 0.06 -0.06 -0.04 0.93 0.88 1oxbB1 LEU 1109 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.78 1oxbB1 GLU 1110 H -0.01 0.27 -0.68 -0.55 8.60 7.63 1oxbB1 GLU 1110 HA 0.00 0.08 0.71 -0.75 4.29 4.33 1oxbB1 GLU 1110 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 1oxbB1 GLU 1110 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 1oxbB1 GLU 1110 HG2 -0.01 0.27 -0.01 -0.04 2.34 2.55 1oxbB1 GLU 1110 HG3 0.00 -0.11 -0.06 -0.04 2.34 2.13 1oxbB1 GLY 1111 H 0.00 0.33 -0.37 -0.55 8.43 7.85 1oxbB1 GLY 1111 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 1oxbB1 GLY 1111 HA3 0.01 0.14 0.80 -0.51 4.01 4.45 1oxbB1 ILE 1112 H 0.02 0.58 0.06 -0.55 8.25 8.37 1oxbB1 ILE 1112 HA 0.03 0.12 0.86 -0.75 4.18 4.44 1oxbB1 ILE 1112 HB 0.04 -0.04 -0.07 -0.04 1.89 1.78 1oxbB1 ILE 1112 HG12 0.05 0.05 -0.20 -0.04 1.49 1.35 1oxbB1 ILE 1112 HG13 0.04 0.02 -0.26 -0.04 1.21 0.97 1oxbB1 ILE 1112 HG23 0.06 -0.01 -0.27 -0.04 0.93 0.66 1oxbB1 ILE 1112 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 1oxbB1 GLU 1113 H 0.03 0.17 0.16 -0.55 8.60 8.41 1oxbB1 GLU 1113 HA 0.02 0.19 0.81 -0.75 4.29 4.56 1oxbB1 GLU 1113 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1oxbB1 GLU 1113 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 1oxbB1 GLU 1113 HG2 0.01 0.04 -0.21 -0.04 2.34 2.14 1oxbB1 GLU 1113 HG3 0.01 0.00 -0.02 -0.04 2.34 2.29 1oxbB1 ASN 1114 H 0.04 0.15 0.06 -0.55 8.53 8.23 1oxbB1 ASN 1114 HA 0.04 0.14 0.65 -0.75 4.76 4.84 1oxbB1 ASN 1114 HB2 0.04 -0.03 0.13 -0.04 2.88 2.98 1oxbB1 ASN 1114 HB3 0.06 0.19 0.40 -0.04 2.79 3.40 1oxbB1 ASN 1114 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.95 1oxbB1 ASN 1114 HD22 0.03 0.06 -0.07 -0.04 7.74 7.72 1oxbB1 ILE 1115 H 0.04 0.42 0.12 -0.55 8.25 8.28 1oxbB1 ILE 1115 HA 0.07 0.24 0.92 -0.75 4.18 4.65 1oxbB1 ILE 1115 HB 0.02 -0.00 0.04 -0.04 1.89 1.90 1oxbB1 ILE 1115 HG12 0.04 -0.03 -0.25 -0.04 1.49 1.21 1oxbB1 ILE 1115 HG13 0.04 -0.13 -0.67 -0.04 1.21 0.40 1oxbB1 ILE 1115 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.69 1oxbB1 ILE 1115 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 1oxbB1 GLU 1116 H 0.04 0.78 0.47 -0.55 8.60 9.35 1oxbB1 GLU 1116 HA 0.05 0.14 0.93 -0.75 4.29 4.65 1oxbB1 GLU 1116 HB2 0.21 0.07 -0.04 -0.04 2.09 2.29 1oxbB1 GLU 1116 HB3 0.05 -0.07 -0.03 -0.04 1.99 1.90 1oxbB1 GLU 1116 HG2 0.10 -0.00 0.06 -0.04 2.34 2.45 1oxbB1 GLU 1116 HG3 0.09 0.03 0.06 -0.04 2.34 2.48 1oxbB1 LEU 1117 H 0.03 0.18 0.21 -0.55 8.37 8.25 1oxbB1 LEU 1117 HA -0.01 0.35 1.19 -0.75 4.35 5.12 1oxbB1 LEU 1117 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 1oxbB1 LEU 1117 HB3 0.04 -0.00 0.09 -0.04 1.64 1.72 1oxbB1 LEU 1117 HG 0.03 -0.00 -0.22 -0.04 1.64 1.41 1oxbB1 LEU 1117 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.90 1oxbB1 LEU 1117 HD23 -0.00 0.03 -0.15 -0.04 0.89 0.73 1oxbB1 ALA 1118 H -0.00 0.62 0.44 -0.55 8.40 8.91 1oxbB1 ALA 1118 HA 0.01 0.09 0.58 -0.75 4.34 4.28 1oxbB1 ALA 1118 HB3 -0.01 -0.00 -0.15 -0.04 1.41 1.21 1oxbB1 CYS 1119 H 0.01 0.10 0.14 -0.55 8.50 8.20 1oxbB1 CYS 1119 HA 0.02 0.45 0.94 -0.75 4.58 5.23 1oxbB1 CYS 1119 HB2 0.01 -0.03 0.07 -0.04 2.97 2.98 1oxbB1 CYS 1119 HB3 0.02 0.02 0.14 -0.04 2.97 3.10 1oxbB1 ASP 1120 H 0.01 0.12 0.05 -0.55 8.40 8.03 1oxbB1 ASP 1120 HA 0.01 0.19 0.42 -0.75 4.63 4.50 1oxbB1 ASP 1120 HB2 0.01 0.10 0.25 -0.04 2.71 3.04 1oxbB1 ASP 1120 HB3 0.01 0.18 -0.09 -0.04 2.70 2.76 1oxbB1 GLY 1121 H 0.01 0.74 0.27 -0.55 8.43 8.90 1oxbB1 GLY 1121 HA2 0.02 0.07 0.31 -0.51 4.01 3.91 1oxbB1 GLY 1121 HA3 0.02 0.19 0.22 -0.51 4.01 3.94 1oxbB1 GLN 1122 H 0.01 0.08 -0.05 -0.55 8.47 7.96 1oxbB1 GLN 1122 HA 0.02 0.16 0.39 -0.75 4.36 4.17 1oxbB1 GLN 1122 HB2 -0.02 0.03 0.05 -0.04 2.15 2.17 1oxbB1 GLN 1122 HB3 0.01 -0.06 0.05 -0.04 2.02 1.97 1oxbB1 GLN 1122 HG2 -0.01 0.04 -0.05 -0.04 2.40 2.34 1oxbB1 GLN 1122 HG3 0.03 0.01 -0.23 -0.04 2.39 2.16 1oxbB1 GLN 1122 HE21 -0.24 0.07 -0.03 -0.04 6.97 6.73 1oxbB1 GLN 1122 HE22 -0.09 -0.03 -0.03 -0.04 7.69 7.50 1oxbB1 GLU 1123 H 0.03 0.02 -0.25 -0.55 8.60 7.86 1oxbB1 GLU 1123 HA 0.05 0.11 0.39 -0.75 4.29 4.09 1oxbB1 GLU 1123 HB2 0.02 0.00 0.10 -0.04 2.09 2.18 1oxbB1 GLU 1123 HB3 0.02 -0.07 0.13 -0.04 1.99 2.03 1oxbB1 GLU 1123 HG2 0.02 0.09 0.00 -0.04 2.34 2.42 1oxbB1 GLU 1123 HG3 0.03 0.08 0.10 -0.04 2.34 2.51 1oxbB1 ALA 1124 H 0.04 0.34 -0.35 -0.55 8.40 7.89 1oxbB1 ALA 1124 HA -0.01 0.05 0.40 -0.75 4.34 4.02 1oxbB1 ALA 1124 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.36 1oxbB1 PHE 1125 H 0.18 0.49 -0.10 -0.55 8.34 8.36 1oxbB1 PHE 1125 HA -0.03 0.07 0.36 -0.75 4.62 4.27 1oxbB1 PHE 1125 HB2 -0.01 0.02 0.11 -0.04 3.15 3.22 1oxbB1 PHE 1125 HB3 -0.01 0.09 0.19 -0.04 3.06 3.29 1oxbB1 PHE 1125 HD2 -0.00 -0.01 -0.22 -0.04 7.28 7.01 1oxbB1 PHE 1125 HE2 0.01 0.07 -0.16 -0.04 7.38 7.26 1oxbB1 PHE 1125 HZ 0.01 0.06 -0.10 -0.04 7.32 7.25 1oxbB1 ASP 1126 H 0.20 0.43 -0.23 -0.55 8.40 8.25 1oxbB1 ASP 1126 HA 0.07 0.05 0.41 -0.75 4.63 4.41 1oxbB1 ASP 1126 HB2 0.08 0.06 0.12 -0.04 2.71 2.94 1oxbB1 ASP 1126 HB3 0.07 -0.01 -0.00 -0.04 2.70 2.72 1oxbB1 LYS 1127 H 0.05 0.47 -0.06 -0.55 8.42 8.33 1oxbB1 LYS 1127 HA 0.06 0.01 0.39 -0.75 4.32 4.02 1oxbB1 LYS 1127 HB2 0.10 0.08 0.02 -0.04 1.87 2.04 1oxbB1 LYS 1127 HB3 0.21 -0.03 0.03 -0.04 1.79 1.96 1oxbB1 LYS 1127 HG2 0.05 0.34 0.23 -0.04 1.46 2.04 1oxbB1 LYS 1127 HG3 0.03 -0.09 -0.04 -0.04 1.46 1.31 1oxbB1 LYS 1127 HD2 0.06 -0.03 0.04 -0.04 1.69 1.71 1oxbB1 LYS 1127 HD3 0.04 -0.06 0.06 -0.04 1.68 1.68 1oxbB1 LYS 1127 HE2 0.06 0.02 -0.07 -0.04 2.99 2.96 1oxbB1 LYS 1127 HE3 0.13 -0.01 0.01 -0.04 2.99 3.07 1oxbB1 VAL 1128 H -0.02 0.45 -0.47 -0.55 8.24 7.65 1oxbB1 VAL 1128 HA 0.03 0.02 0.49 -0.75 4.13 3.91 1oxbB1 VAL 1128 HB -0.24 0.12 0.10 -0.04 2.12 2.06 1oxbB1 VAL 1128 HG13 -0.22 -0.01 -0.15 -0.04 0.97 0.56 1oxbB1 VAL 1128 HG23 -0.09 0.02 -0.06 -0.04 0.95 0.78 1oxbB1 LYS 1129 H -0.27 0.72 0.14 -0.55 8.42 8.44 1oxbB1 LYS 1129 HA -0.22 0.05 0.40 -0.75 4.32 3.80 1oxbB1 LYS 1129 HB2 -0.53 0.01 0.06 -0.04 1.87 1.36 1oxbB1 LYS 1129 HB3 -0.12 -0.02 0.12 -0.04 1.79 1.72 1oxbB1 LYS 1129 HG2 -0.04 -0.00 -0.23 -0.04 1.46 1.15 1oxbB1 LYS 1129 HG3 -0.07 0.03 0.01 -0.04 1.46 1.39 1oxbB1 LYS 1129 HD2 0.10 -0.05 -0.06 -0.04 1.69 1.64 1oxbB1 LYS 1129 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 1oxbB1 LYS 1129 HE2 0.28 0.01 -0.07 -0.04 2.99 3.18 1oxbB1 LYS 1129 HE3 0.28 -0.06 -0.05 -0.04 2.99 3.12 1oxbB1 GLU 1130 H -0.06 0.55 -0.37 -0.55 8.60 8.17 1oxbB1 GLU 1130 HA -0.03 0.03 0.39 -0.75 4.29 3.92 1oxbB1 GLU 1130 HB2 -0.01 -0.07 0.05 -0.04 2.09 2.03 1oxbB1 GLU 1130 HB3 -0.01 0.20 0.15 -0.04 1.99 2.29 1oxbB1 GLU 1130 HG2 -0.05 0.06 -0.22 -0.04 2.34 2.10 1oxbB1 GLU 1130 HG3 -0.03 -0.07 -0.17 -0.04 2.34 2.03 1oxbB1 LEU 1131 H -0.09 0.46 -0.05 -0.55 8.37 8.15 1oxbB1 LEU 1131 HA -0.09 -0.06 0.41 -0.75 4.35 3.85 1oxbB1 LEU 1131 HB2 -0.25 0.07 0.14 -0.04 1.64 1.56 1oxbB1 LEU 1131 HB3 -0.21 -0.03 -0.04 -0.04 1.64 1.32 1oxbB1 LEU 1131 HG -0.21 0.09 0.09 -0.04 1.64 1.57 1oxbB1 LEU 1131 HD13 -0.12 0.04 0.03 -0.04 0.93 0.84 1oxbB1 LEU 1131 HD23 -0.96 -0.06 0.04 -0.04 0.89 -0.13 1oxbB1 THR 1132 H -0.06 0.31 -0.87 -0.55 8.28 7.10 1oxbB1 THR 1132 HA -0.02 0.08 0.51 -0.75 4.39 4.21 1oxbB1 THR 1132 HB -0.06 0.16 0.09 -0.04 4.32 4.47 1oxbB1 THR 1132 HG23 -0.04 0.09 -0.07 -0.04 1.22 1.16 1oxbB1 SER 1133 H -0.04 0.40 -0.35 -0.55 8.46 7.93 1oxbB1 SER 1133 HA -0.02 0.13 0.79 -0.75 4.49 4.64 1oxbB1 SER 1133 HB2 -0.02 0.16 0.17 -0.04 3.95 4.21 1oxbB1 SER 1133 HB3 -0.01 -0.11 0.07 -0.04 3.93 3.84 1oxbB1 LYS 1134 H -0.04 0.06 -0.17 -0.55 8.42 7.72 1oxbB1 LYS 1134 HA -0.02 0.11 0.66 -0.75 4.32 4.32 1oxbB1 GLY 1135 H -0.05 0.03 0.01 -0.55 8.43 7.87 1oxbB1 GLY 1135 HA2 -0.03 0.17 0.47 -0.51 4.01 4.11 1oxbB1 GLY 1135 HA3 -0.03 -0.01 0.29 -0.51 4.01 3.76 1oxbB1 GLU 1136 H -0.04 0.05 0.12 -0.55 8.60 8.18 1oxbB1 GLU 1136 HA -0.04 0.12 0.47 -0.75 4.29 4.09 1oxbB1 ASN 1137 H -0.05 0.30 0.40 -0.55 8.53 8.63 1oxbB1 ASN 1137 HA -0.27 0.04 0.66 -0.75 4.76 4.43 1oxbB1 ASN 1137 HB2 -0.02 0.18 0.04 -0.04 2.88 3.04 1oxbB1 ASN 1137 HB3 0.05 0.04 -0.05 -0.04 2.79 2.79 1oxbB1 ASN 1137 HD21 0.10 -0.03 -0.15 -0.04 7.03 6.91 1oxbB1 ASN 1137 HD22 0.03 0.10 -0.15 -0.04 7.74 7.68 1oxbB1 TYR 1138 H -0.08 0.06 0.06 -0.55 8.29 7.78 1oxbB1 TYR 1138 HA 0.06 0.12 0.48 -0.75 4.56 4.47 1oxbB1 TYR 1138 HB2 0.07 -0.01 -0.02 -0.04 3.06 3.07 1oxbB1 TYR 1138 HB3 0.05 0.10 0.07 -0.04 2.98 3.16 1oxbB1 TYR 1138 HD2 -0.07 0.02 -0.25 -0.04 7.15 6.80 1oxbB1 TYR 1138 HE2 -0.04 -0.02 -0.28 -0.04 6.85 6.47 1oxbB1 ASN 1139 H 0.17 0.66 0.47 -0.55 8.53 9.29 1oxbB1 ASN 1139 HA 0.07 0.09 0.52 -0.75 4.76 4.69 1oxbB1 ASN 1139 HB2 0.09 -0.06 0.12 -0.04 2.88 2.98 1oxbB1 ASN 1139 HB3 0.05 0.06 0.13 -0.04 2.79 3.00 1oxbB1 ASN 1139 HD21 0.04 0.23 0.07 -0.04 7.03 7.32 1oxbB1 ASN 1139 HD22 0.04 0.02 0.05 -0.04 7.74 7.82 1oxbB1 MET 1140 H 0.14 0.18 0.07 -0.55 8.47 8.32 1oxbB1 MET 1140 HA 0.02 0.36 0.65 -0.75 4.52 4.80 1oxbB1 MET 1140 HB2 -0.04 -0.13 -0.14 -0.04 2.15 1.80 1oxbB1 MET 1140 HB3 -0.36 -0.06 -0.16 -0.04 2.03 1.40 1oxbB1 MET 1140 HG2 -0.05 0.17 -0.06 -0.04 2.63 2.65 1oxbB1 MET 1140 HG3 0.02 -0.01 -0.43 -0.04 2.56 2.11 1oxbB1 MET 1140 HE3 -0.46 -0.01 -0.24 -0.04 2.10 1.36 1oxbB1 ILE 1141 H -0.17 0.62 0.26 -0.55 8.25 8.42 1oxbB1 ILE 1141 HA -0.15 0.21 1.03 -0.75 4.18 4.52 1oxbB1 ILE 1141 HB -0.11 -0.01 0.07 -0.04 1.89 1.81 1oxbB1 ILE 1141 HG12 -0.29 -0.04 -0.12 -0.04 1.49 1.00 1oxbB1 ILE 1141 HG13 -0.03 0.06 -0.47 -0.04 1.21 0.73 1oxbB1 ILE 1141 HG23 -0.15 -0.03 -0.24 -0.04 0.93 0.47 1oxbB1 ILE 1141 HD13 -0.51 0.00 -0.16 -0.04 0.88 0.17 1oxbB1 PHE 1142 H 0.07 0.66 0.30 -0.55 8.34 8.82 1oxbB1 PHE 1142 HA -0.04 0.18 0.81 -0.75 4.62 4.82 1oxbB1 PHE 1142 HB2 -0.05 -0.02 0.17 -0.04 3.15 3.21 1oxbB1 PHE 1142 HB3 -0.03 -0.06 -0.07 -0.04 3.06 2.86 1oxbB1 PHE 1142 HD2 -0.03 0.02 -0.17 -0.04 7.28 7.06 1oxbB1 PHE 1142 HE2 -0.00 0.01 -0.19 -0.04 7.38 7.16 1oxbB1 PHE 1142 HZ 0.01 0.04 -0.19 -0.04 7.32 7.15 1oxbB1 MET 1143 H 0.07 0.83 0.26 -0.55 8.47 9.08 1oxbB1 MET 1143 HA 0.04 0.25 1.15 -0.75 4.52 5.20 1oxbB1 MET 1143 HB2 -0.02 0.01 -0.32 -0.04 2.15 1.78 1oxbB1 MET 1143 HB3 0.00 0.04 -0.09 -0.04 2.03 1.94 1oxbB1 MET 1143 HG2 0.01 -0.04 -0.18 -0.04 2.63 2.38 1oxbB1 MET 1143 HG3 0.02 0.08 -0.17 -0.04 2.56 2.45 1oxbB1 MET 1143 HE3 -0.02 0.05 -0.16 -0.04 2.10 1.94 1oxbB1 ASP 1144 H 0.03 0.63 0.29 -0.55 8.40 8.81 1oxbB1 ASP 1144 HA 0.05 0.10 0.57 -0.75 4.63 4.59 1oxbB1 ASP 1144 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 1oxbB1 ASP 1144 HB3 0.03 0.06 -0.10 -0.04 2.70 2.65 1oxbB1 VAL 1145 H 0.06 0.52 0.39 -0.55 8.24 8.67 1oxbB1 VAL 1145 HA 0.04 0.07 0.52 -0.75 4.13 4.01 1oxbB1 VAL 1145 HB 0.09 -0.07 0.21 -0.04 2.12 2.31 1oxbB1 VAL 1145 HG13 0.05 0.00 -0.04 -0.04 0.97 0.93 1oxbB1 VAL 1145 HG23 0.07 0.05 -0.03 -0.04 0.95 1.00 1oxbB1 GLN 1146 H 0.07 0.12 0.08 -0.55 8.47 8.18 1oxbB1 GLN 1146 HA 0.03 0.12 0.98 -0.75 4.36 4.74 1oxbB1 GLN 1146 HB2 0.06 0.03 0.05 -0.04 2.15 2.25 1oxbB1 GLN 1146 HB3 0.09 -0.04 0.18 -0.04 2.02 2.20 1oxbB1 GLN 1146 HG2 0.04 -0.01 -0.32 -0.04 2.40 2.07 1oxbB1 GLN 1146 HG3 0.03 0.02 -0.07 -0.04 2.39 2.33 1oxbB1 GLN 1146 HE21 0.05 0.03 -0.02 -0.04 6.97 6.98 1oxbB1 GLN 1146 HE22 0.03 0.01 -0.07 -0.04 7.69 7.62 1oxbB1 MET 1147 H 0.02 0.25 0.20 -0.55 8.47 8.40 1oxbB1 MET 1147 HA 0.02 0.14 0.68 -0.75 4.52 4.61 1oxbB1 MET 1147 HB2 0.02 0.02 -0.02 -0.04 2.15 2.13 1oxbB1 MET 1147 HB3 0.02 0.12 0.11 -0.04 2.03 2.24 1oxbB1 MET 1147 HG2 0.02 -0.04 -0.02 -0.04 2.63 2.54 1oxbB1 MET 1147 HG3 0.03 -0.06 -0.73 -0.04 2.56 1.76 1oxbB1 MET 1147 HE3 0.02 0.10 -0.23 -0.04 2.10 1.95 1oxbB1 PRO 1148 HA 0.01 0.10 0.44 -0.51 4.44 4.47 1oxbB1 PRO 1148 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 1oxbB1 PRO 1148 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1oxbB1 PRO 1148 HG2 0.01 0.02 0.06 -0.04 2.03 2.09 1oxbB1 PRO 1148 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 1oxbB1 PRO 1148 HD2 0.02 0.13 0.29 -0.04 3.68 4.07 1oxbB1 PRO 1148 HD3 0.02 0.13 0.16 -0.04 3.65 3.91 1oxbB1 LYS 1149 H -0.00 0.17 0.11 -0.55 8.42 8.15 1oxbB1 LYS 1149 HA -0.01 0.07 0.40 -0.75 4.32 4.03 1oxbB1 LYS 1149 HB2 -0.00 0.00 -0.18 -0.04 1.87 1.65 1oxbB1 LYS 1149 HB3 0.00 -0.01 0.39 -0.04 1.79 2.12 1oxbB1 LYS 1149 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1oxbB1 LYS 1149 HG3 -0.01 0.06 0.04 -0.04 1.46 1.50 1oxbB1 LYS 1149 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 1oxbB1 LYS 1149 HD3 0.00 -0.11 -0.00 -0.04 1.68 1.52 1oxbB1 LYS 1149 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 1oxbB1 LYS 1149 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1oxbB1 VAL 1150 H 0.00 0.29 0.23 -0.55 8.24 8.21 1oxbB1 VAL 1150 HA -0.01 0.23 0.95 -0.75 4.13 4.54 1oxbB1 VAL 1150 HB -0.00 -0.48 0.19 -0.04 2.12 1.79 1oxbB1 VAL 1150 HG13 -0.00 0.09 -0.23 -0.04 0.97 0.79 1oxbB1 VAL 1150 HG23 -0.04 0.04 -0.15 -0.04 0.95 0.77 1oxbB1 ASP 1151 H -0.00 0.13 0.10 -0.55 8.40 8.08 1oxbB1 ASP 1151 HA 0.01 0.11 0.60 -0.75 4.63 4.61 1oxbB1 ASP 1151 HB2 0.02 0.09 0.43 -0.04 2.71 3.21 1oxbB1 ASP 1151 HB3 0.01 0.11 0.21 -0.04 2.70 2.98 1oxbB1 GLY 1152 H 0.02 0.62 0.22 -0.55 8.43 8.75 1oxbB1 GLY 1152 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 1oxbB1 GLY 1152 HA3 0.02 0.24 0.38 -0.51 4.01 4.15 1oxbB1 LEU 1153 H 0.02 0.13 -0.00 -0.55 8.37 7.96 1oxbB1 LEU 1153 HA 0.01 0.22 0.50 -0.75 4.35 4.33 1oxbB1 LEU 1153 HB2 0.01 -0.08 0.06 -0.04 1.64 1.59 1oxbB1 LEU 1153 HB3 0.01 0.14 0.04 -0.04 1.64 1.79 1oxbB1 LEU 1153 HG 0.02 -0.08 0.10 -0.04 1.64 1.64 1oxbB1 LEU 1153 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1oxbB1 LEU 1153 HD23 0.02 0.04 -0.05 -0.04 0.89 0.85 1oxbB1 LEU 1154 H 0.01 0.01 -0.16 -0.55 8.37 7.67 1oxbB1 LEU 1154 HA 0.01 0.13 0.42 -0.75 4.35 4.16 1oxbB1 LEU 1154 HB2 -0.01 0.00 0.09 -0.04 1.64 1.69 1oxbB1 LEU 1154 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 1oxbB1 LEU 1154 HG -0.02 0.01 -0.25 -0.04 1.64 1.34 1oxbB1 LEU 1154 HD13 -0.02 0.02 0.04 -0.04 0.93 0.93 1oxbB1 LEU 1154 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 1oxbB1 SER 1155 H 0.02 0.45 -0.29 -0.55 8.46 8.09 1oxbB1 SER 1155 HA 0.06 -0.02 0.31 -0.75 4.49 4.08 1oxbB1 SER 1155 HB2 0.03 -0.03 0.00 -0.04 3.95 3.90 1oxbB1 SER 1155 HB3 0.02 0.12 0.08 -0.04 3.93 4.11 1oxbB1 THR 1156 H 0.02 0.61 -0.15 -0.55 8.28 8.21 1oxbB1 THR 1156 HA 0.02 -0.01 0.28 -0.75 4.39 3.92 1oxbB1 THR 1156 HB 0.02 0.08 0.15 -0.04 4.32 4.53 1oxbB1 THR 1156 HG23 0.03 -0.01 -0.26 -0.04 1.22 0.94 1oxbB1 LYS 1157 H 0.03 0.51 -0.19 -0.55 8.42 8.21 1oxbB1 LYS 1157 HA 0.04 0.08 0.45 -0.75 4.32 4.14 1oxbB1 LYS 1157 HB2 0.02 0.00 0.20 -0.04 1.87 2.06 1oxbB1 LYS 1157 HB3 0.02 -0.08 0.06 -0.04 1.79 1.76 1oxbB1 LYS 1157 HG2 0.02 0.05 0.08 -0.04 1.46 1.57 1oxbB1 LYS 1157 HG3 0.02 0.33 0.19 -0.04 1.46 1.95 1oxbB1 LYS 1157 HD2 0.01 -0.15 -0.09 -0.04 1.69 1.41 1oxbB1 LYS 1157 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1oxbB1 LYS 1157 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1oxbB1 LYS 1157 HE3 0.00 -0.11 -0.05 -0.04 2.99 2.80 1oxbB1 MET 1158 H 0.07 0.55 -0.12 -0.55 8.47 8.43 1oxbB1 MET 1158 HA 0.12 -0.06 0.44 -0.75 4.52 4.26 1oxbB1 MET 1158 HB2 0.22 0.09 0.15 -0.04 2.15 2.57 1oxbB1 MET 1158 HB3 0.20 -0.06 -0.01 -0.04 2.03 2.12 1oxbB1 MET 1158 HG2 -0.12 -0.04 0.02 -0.04 2.63 2.45 1oxbB1 MET 1158 HG3 -0.01 0.06 0.07 -0.04 2.56 2.63 1oxbB1 MET 1158 HE3 -0.67 -0.01 -0.04 -0.04 2.10 1.33 1oxbB1 ILE 1159 H 0.15 0.59 -0.08 -0.55 8.25 8.36 1oxbB1 ILE 1159 HA -0.01 -0.07 0.35 -0.75 4.18 3.69 1oxbB1 ILE 1159 HB 0.02 0.14 0.07 -0.04 1.89 2.09 1oxbB1 ILE 1159 HG12 -0.07 -0.08 -0.04 -0.04 1.49 1.26 1oxbB1 ILE 1159 HG13 0.10 0.23 0.00 -0.04 1.21 1.51 1oxbB1 ILE 1159 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.61 1oxbB1 ILE 1159 HD13 -0.11 -0.04 -0.22 -0.04 0.88 0.46 1oxbB1 ARG 1160 H 0.08 0.60 -0.19 -0.55 8.46 8.40 1oxbB1 ARG 1160 HA 0.09 0.13 0.37 -0.75 4.34 4.18 1oxbB1 ARG 1160 HB2 0.05 -0.04 0.19 -0.04 1.90 2.07 1oxbB1 ARG 1160 HB3 0.05 -0.06 0.01 -0.04 1.80 1.75 1oxbB1 ARG 1160 HG2 0.07 0.04 0.04 -0.04 1.67 1.78 1oxbB1 ARG 1160 HG3 0.05 -0.07 0.01 -0.04 1.67 1.62 1oxbB1 ARG 1160 HD2 0.05 -0.05 0.03 -0.04 3.22 3.21 1oxbB1 ARG 1160 HD3 0.12 0.14 -0.01 -0.04 3.22 3.43 1oxbB1 ARG 1161 H 0.07 0.58 0.12 -0.55 8.46 8.68 1oxbB1 ARG 1161 HA 0.05 0.03 0.46 -0.75 4.34 4.12 1oxbB1 ARG 1161 HB2 0.06 -0.08 0.22 -0.04 1.90 2.06 1oxbB1 ARG 1161 HB3 0.04 -0.08 0.02 -0.04 1.80 1.75 1oxbB1 ARG 1161 HG2 0.03 -0.03 0.04 -0.04 1.67 1.66 1oxbB1 ARG 1161 HG3 0.04 0.08 0.13 -0.04 1.67 1.88 1oxbB1 ARG 1161 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1oxbB1 ARG 1161 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1oxbB1 ASP 1162 H 0.12 0.08 0.16 -0.55 8.40 8.21 1oxbB1 ASP 1162 HA 0.09 -0.05 0.39 -0.75 4.63 4.30 1oxbB1 ASP 1162 HB2 0.41 0.09 0.08 -0.04 2.71 3.25 1oxbB1 ASP 1162 HB3 0.23 -0.09 0.05 -0.04 2.70 2.85 1oxbB1 LEU 1163 H 0.09 0.32 -0.28 -0.55 8.37 7.96 1oxbB1 LEU 1163 HA 0.00 0.05 0.74 -0.75 4.35 4.39 1oxbB1 LEU 1163 HB2 -0.05 0.21 0.15 -0.04 1.64 1.92 1oxbB1 LEU 1163 HB3 -0.02 -0.13 0.12 -0.04 1.64 1.57 1oxbB1 LEU 1163 HG -0.19 0.01 -0.02 -0.04 1.64 1.40 1oxbB1 LEU 1163 HD13 -0.23 0.03 -0.28 -0.04 0.93 0.41 1oxbB1 LEU 1163 HD23 -0.53 -0.03 -0.11 -0.04 0.89 0.19 1oxbB1 GLY 1164 H 0.03 0.03 0.07 -0.55 8.43 8.01 1oxbB1 GLY 1164 HA2 0.04 0.53 1.06 -0.51 4.01 5.13 1oxbB1 GLY 1164 HA3 0.02 -0.10 0.37 -0.51 4.01 3.79 1oxbB1 TYR 1165 H 0.15 0.29 -0.27 -0.55 8.29 7.91 1oxbB1 TYR 1165 HA -0.01 -0.07 0.39 -0.75 4.56 4.11 1oxbB1 TYR 1165 HB2 -0.03 -0.05 0.03 -0.04 3.06 2.98 1oxbB1 TYR 1165 HB3 -0.01 0.06 -0.08 -0.04 2.98 2.91 1oxbB1 TYR 1165 HD2 -0.01 0.04 -0.13 -0.04 7.15 7.01 1oxbB1 TYR 1165 HE2 0.02 0.05 -0.22 -0.04 6.85 6.66 1oxbB1 THR 1166 H -0.34 0.06 0.24 -0.55 8.28 7.69 1oxbB1 THR 1166 HA -0.09 0.24 0.88 -0.75 4.39 4.67 1oxbB1 THR 1166 HB -0.08 -0.05 0.16 -0.04 4.32 4.31 1oxbB1 THR 1166 HG23 -0.05 0.09 -0.00 -0.04 1.22 1.22 1oxbB1 SER 1167 H -1.18 -0.06 -0.05 -0.55 8.46 6.63 1oxbB1 SER 1167 HA -0.21 0.16 0.67 -0.75 4.49 4.36 1oxbB1 SER 1167 HB2 -1.24 -0.10 -0.00 -0.04 3.95 2.57 1oxbB1 SER 1167 HB3 -0.13 0.25 0.04 -0.04 3.93 4.05 1oxbB1 PRO 1168 HA -0.11 -0.02 0.48 -0.51 4.44 4.28 1oxbB1 PRO 1168 HB2 -0.11 -0.08 0.09 -0.04 2.28 2.14 1oxbB1 PRO 1168 HB3 -0.26 -0.06 0.06 -0.04 2.02 1.71 1oxbB1 PRO 1168 HG2 0.07 0.36 0.23 -0.04 2.03 2.65 1oxbB1 PRO 1168 HG3 0.06 0.00 0.17 -0.04 2.03 2.23 1oxbB1 PRO 1168 HD2 -0.01 0.46 0.35 -0.04 3.68 4.44 1oxbB1 PRO 1168 HD3 -0.06 0.09 0.34 -0.04 3.65 3.98 1oxbB1 ILE 1169 H -0.16 0.11 0.26 -0.55 8.25 7.92 1oxbB1 ILE 1169 HA -0.13 0.23 0.98 -0.75 4.18 4.50 1oxbB1 ILE 1169 HB -0.03 0.00 0.18 -0.04 1.89 2.00 1oxbB1 ILE 1169 HG12 0.03 -0.05 -0.15 -0.04 1.49 1.28 1oxbB1 ILE 1169 HG13 0.15 0.21 -0.35 -0.04 1.21 1.18 1oxbB1 ILE 1169 HG23 -0.05 -0.04 -0.20 -0.04 0.93 0.61 1oxbB1 ILE 1169 HD13 0.07 0.01 -0.10 -0.04 0.88 0.82 1oxbB1 VAL 1170 H -0.26 0.94 0.39 -0.55 8.24 8.77 1oxbB1 VAL 1170 HA -0.16 0.16 0.95 -0.75 4.13 4.32 1oxbB1 VAL 1170 HB -0.33 -0.04 0.04 -0.04 2.12 1.75 1oxbB1 VAL 1170 HG13 0.06 -0.02 -0.45 -0.04 0.97 0.52 1oxbB1 VAL 1170 HG23 -0.42 0.00 -0.25 -0.04 0.95 0.24 1oxbB1 ALA 1171 H 0.03 0.79 0.29 -0.55 8.40 8.97 1oxbB1 ALA 1171 HA 0.05 0.25 0.67 -0.75 4.34 4.56 1oxbB1 ALA 1171 HB3 0.09 -0.01 0.06 -0.04 1.41 1.51 1oxbB1 LEU 1172 H 0.07 0.51 0.27 -0.55 8.37 8.68 1oxbB1 LEU 1172 HA 0.09 0.39 0.96 -0.75 4.35 5.03 1oxbB1 LEU 1172 HB2 0.05 -0.15 0.01 -0.04 1.64 1.51 1oxbB1 LEU 1172 HB3 0.04 -0.02 -0.09 -0.04 1.64 1.52 1oxbB1 LEU 1172 HG 0.11 0.10 -0.31 -0.04 1.64 1.49 1oxbB1 LEU 1172 HD13 0.04 -0.02 -0.24 -0.04 0.93 0.68 1oxbB1 LEU 1172 HD23 0.17 0.03 -0.34 -0.04 0.89 0.71 1oxbB1 THR 1173 H 0.09 0.67 0.29 -0.55 8.28 8.78 1oxbB1 THR 1173 HA 0.06 0.04 0.63 -0.75 4.39 4.36 1oxbB1 THR 1173 HB 0.12 0.04 -0.16 -0.04 4.32 4.27 1oxbB1 THR 1173 HG23 0.14 0.03 -0.27 -0.04 1.22 1.08 1oxbB1 ALA 1174 H -0.11 0.13 0.20 -0.55 8.40 8.08 1oxbB1 ALA 1174 HA -0.07 0.18 0.92 -0.75 4.34 4.61 1oxbB1 ALA 1174 HB3 -0.30 0.02 0.11 -0.04 1.41 1.19 1oxbB1 PHE 1175 H -0.01 -0.00 0.01 -0.55 8.34 7.77 1oxbB1 PHE 1175 HA 0.02 0.11 0.63 -0.75 4.62 4.62 1oxbB1 PHE 1175 HB2 0.01 -0.00 0.21 -0.04 3.15 3.32 1oxbB1 PHE 1175 HB3 0.00 0.00 0.09 -0.04 3.06 3.12 1oxbB1 PHE 1175 HD2 0.01 -0.02 0.06 -0.04 7.28 7.30 1oxbB1 PHE 1175 HE2 0.01 0.03 0.02 -0.04 7.38 7.39 1oxbB1 PHE 1175 HZ 0.01 0.04 0.01 -0.04 7.32 7.33 1oxbB1 ALA 1176 H 0.07 0.29 0.09 -0.55 8.40 8.31 1oxbB1 ALA 1176 HA 0.04 0.23 0.79 -0.75 4.34 4.65 1oxbB1 ALA 1176 HB3 0.13 0.03 -0.03 -0.04 1.41 1.49 1oxbB1 ASP 1177 H 0.06 0.04 -0.16 -0.55 8.40 7.80 1oxbB1 ASP 1177 HA 0.01 0.19 0.54 -0.75 4.63 4.61 1oxbB1 ASP 1178 H -0.02 0.21 0.17 -0.55 8.40 8.20 1oxbB1 ASP 1178 HA -0.10 0.14 0.36 -0.75 4.63 4.27 1oxbB1 ASP 1178 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.70 1oxbB1 ASP 1178 HB3 -0.04 0.07 -0.01 -0.04 2.70 2.69 1oxbB1 SER 1179 H -0.02 0.04 -0.26 -0.55 8.46 7.66 1oxbB1 SER 1179 HA -0.03 0.13 0.37 -0.75 4.49 4.22 1oxbB1 SER 1179 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 1oxbB1 SER 1179 HB3 -0.01 -0.10 0.02 -0.04 3.93 3.80 1oxbB1 ASN 1180 H -0.02 0.03 -0.30 -0.55 8.53 7.69 1oxbB1 ASN 1180 HA -0.02 0.04 0.33 -0.75 4.76 4.36 1oxbB1 ASN 1180 HB2 0.01 0.11 -0.02 -0.04 2.88 2.94 1oxbB1 ASN 1180 HB3 0.05 0.06 0.02 -0.04 2.79 2.88 1oxbB1 ASN 1180 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.95 1oxbB1 ASN 1180 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 1oxbB1 ILE 1181 H -0.12 0.49 -0.23 -0.55 8.25 7.84 1oxbB1 ILE 1181 HA -0.16 0.02 0.33 -0.75 4.18 3.61 1oxbB1 ILE 1181 HB -0.29 0.05 0.05 -0.04 1.89 1.66 1oxbB1 ILE 1181 HG12 -1.12 -0.02 -0.09 -0.04 1.49 0.21 1oxbB1 ILE 1181 HG13 -0.34 -0.04 -0.14 -0.04 1.21 0.65 1oxbB1 ILE 1181 HG23 -0.46 0.01 -0.15 -0.04 0.93 0.29 1oxbB1 ILE 1181 HD13 -0.77 -0.01 -0.14 -0.04 0.88 -0.08 1oxbB1 LYS 1182 H -0.08 0.52 -0.22 -0.55 8.42 8.09 1oxbB1 LYS 1182 HA -0.04 0.06 0.40 -0.75 4.32 3.99 1oxbB1 LYS 1182 HB2 -0.03 0.09 0.13 -0.04 1.87 2.01 1oxbB1 LYS 1182 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.72 1oxbB1 LYS 1182 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 1oxbB1 LYS 1182 HG3 -0.05 0.16 0.07 -0.04 1.46 1.60 1oxbB1 LYS 1182 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.48 1oxbB1 LYS 1182 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.61 1oxbB1 LYS 1182 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1oxbB1 LYS 1182 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1oxbB1 GLU 1183 H -0.03 0.38 -0.28 -0.55 8.60 8.13 1oxbB1 GLU 1183 HA -0.01 0.05 0.40 -0.75 4.29 3.98 1oxbB1 GLU 1183 HB2 -0.02 0.06 0.12 -0.04 2.09 2.20 1oxbB1 GLU 1183 HB3 -0.01 0.07 0.07 -0.04 1.99 2.07 1oxbB1 GLU 1183 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1oxbB1 GLU 1183 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1oxbB1 CYS 1184 H -0.01 0.36 -0.26 -0.55 8.50 8.04 1oxbB1 CYS 1184 HA 0.01 -0.02 0.38 -0.75 4.58 4.20 1oxbB1 CYS 1184 HB2 0.01 0.19 0.12 -0.04 2.97 3.25 1oxbB1 CYS 1184 HB3 0.04 -0.02 -0.01 -0.04 2.97 2.94 1oxbB1 LEU 1185 H -0.00 0.41 -0.08 -0.55 8.37 8.15 1oxbB1 LEU 1185 HA 0.01 0.39 0.53 -0.75 4.35 4.53 1oxbB1 LEU 1185 HB2 0.00 -0.04 0.16 -0.04 1.64 1.72 1oxbB1 LEU 1185 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 1oxbB1 LEU 1185 HG 0.03 0.45 0.14 -0.04 1.64 2.22 1oxbB1 LEU 1185 HD13 0.04 -0.09 -0.12 -0.04 0.93 0.73 1oxbB1 LEU 1185 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 1oxbB1 GLU 1186 H -0.00 0.73 -0.10 -0.55 8.60 8.68 1oxbB1 GLU 1186 HA 0.00 0.00 0.38 -0.75 4.29 3.92 1oxbB1 GLU 1186 HB2 -0.00 0.04 0.16 -0.04 2.09 2.26 1oxbB1 GLU 1186 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.94 1oxbB1 GLU 1186 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 1oxbB1 GLU 1186 HG3 -0.01 0.12 -0.03 -0.04 2.34 2.39 1oxbB1 SER 1187 H 0.01 0.28 -0.82 -0.55 8.46 7.38 1oxbB1 SER 1187 HA 0.01 0.11 0.73 -0.75 4.49 4.59 1oxbB1 SER 1187 HB2 0.01 0.07 0.13 -0.04 3.95 4.12 1oxbB1 SER 1187 HB3 0.01 -0.11 0.18 -0.04 3.93 3.97 1oxbB1 GLY 1188 H 0.01 0.65 -0.25 -0.55 8.43 8.29 1oxbB1 GLY 1188 HA2 0.01 0.02 0.24 -0.51 4.01 3.78 1oxbB1 GLY 1188 HA3 0.02 0.10 0.62 -0.51 4.01 4.24 1oxbB1 MET 1189 H 0.01 0.40 0.04 -0.55 8.47 8.37 1oxbB1 MET 1189 HA -0.03 0.10 0.77 -0.75 4.52 4.60 1oxbB1 MET 1189 HB2 0.01 -0.09 -0.15 -0.04 2.15 1.88 1oxbB1 MET 1189 HB3 -0.02 -0.00 -0.08 -0.04 2.03 1.89 1oxbB1 MET 1189 HG2 -0.00 0.06 -0.26 -0.04 2.63 2.39 1oxbB1 MET 1189 HG3 0.01 0.12 -0.17 -0.04 2.56 2.48 1oxbB1 MET 1189 HE3 0.03 -0.02 -0.05 -0.04 2.10 2.02 1oxbB1 ASN 1190 H -0.14 0.18 0.32 -0.55 8.53 8.35 1oxbB1 ASN 1190 HA -0.03 0.10 0.47 -0.75 4.76 4.55 1oxbB1 ASN 1190 HB2 -0.74 -0.07 0.06 -0.04 2.88 2.10 1oxbB1 ASN 1190 HB3 -0.14 0.02 0.04 -0.04 2.79 2.67 1oxbB1 ASN 1190 HD21 -0.02 0.14 -0.06 -0.04 7.03 7.05 1oxbB1 ASN 1190 HD22 0.04 -0.02 0.01 -0.04 7.74 7.74 1oxbB1 GLY 1191 H -0.29 0.31 0.17 -0.55 8.43 8.08 1oxbB1 GLY 1191 HA2 0.17 0.26 0.95 -0.51 4.01 4.88 1oxbB1 GLY 1191 HA3 -0.15 0.01 0.29 -0.51 4.01 3.65 1oxbB1 PHE 1192 H 0.09 0.30 0.19 -0.55 8.34 8.37 1oxbB1 PHE 1192 HA 0.03 0.26 0.83 -0.75 4.62 4.98 1oxbB1 PHE 1192 HB2 0.04 0.00 0.00 -0.04 3.15 3.15 1oxbB1 PHE 1192 HB3 0.03 0.04 -0.24 -0.04 3.06 2.84 1oxbB1 PHE 1192 HD2 0.05 0.01 -0.17 -0.04 7.28 7.13 1oxbB1 PHE 1192 HE2 0.05 0.00 -0.06 -0.04 7.38 7.33 1oxbB1 PHE 1192 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.28 1oxbB1 LEU 1193 H 0.06 0.77 0.33 -0.55 8.37 8.98 1oxbB1 LEU 1193 HA -0.32 0.12 0.75 -0.75 4.35 4.15 1oxbB1 LEU 1193 HB2 0.04 -0.01 -0.03 -0.04 1.64 1.60 1oxbB1 LEU 1193 HB3 -0.03 0.00 -0.05 -0.04 1.64 1.52 1oxbB1 LEU 1193 HG 0.02 0.04 -0.32 -0.04 1.64 1.33 1oxbB1 LEU 1193 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.82 1oxbB1 LEU 1193 HD23 -0.10 0.04 -0.11 -0.04 0.89 0.69 1oxbB1 SER 1194 H -0.06 0.12 0.10 -0.55 8.46 8.07 1oxbB1 SER 1194 HA 0.09 0.41 0.91 -0.75 4.49 5.14 1oxbB1 SER 1194 HB2 0.04 0.11 -0.00 -0.04 3.95 4.05 1oxbB1 SER 1194 HB3 0.14 -0.01 0.03 -0.04 3.93 4.06 1oxbB1 LYS 1195 H -0.00 0.34 0.02 -0.55 8.42 8.22 1oxbB1 LYS 1195 HA -0.02 -0.01 0.51 -0.75 4.32 4.04 1oxbB1 LYS 1195 HB2 -0.04 -0.05 -0.14 -0.04 1.87 1.60 1oxbB1 LYS 1195 HB3 -0.03 -0.00 -0.02 -0.04 1.79 1.70 1oxbB1 LYS 1195 HG2 -0.01 0.02 -0.19 -0.04 1.46 1.24 1oxbB1 LYS 1195 HG3 0.01 0.04 -0.36 -0.04 1.46 1.11 1oxbB1 LYS 1195 HD2 0.02 0.05 -0.47 -0.04 1.69 1.25 1oxbB1 LYS 1195 HD3 -0.00 -0.11 -0.18 -0.04 1.68 1.34 1oxbB1 LYS 1195 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.90 1oxbB1 LYS 1195 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 1oxbB1 PRO 1196 HA -0.03 -0.06 0.37 -0.51 4.44 4.20 1oxbB1 PRO 1196 HB2 -0.03 0.11 -0.03 -0.04 2.28 2.29 1oxbB1 PRO 1196 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.01 1oxbB1 PRO 1196 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 1oxbB1 PRO 1196 HG3 -0.03 0.04 0.07 -0.04 2.03 2.06 1oxbB1 PRO 1196 HD2 -0.03 0.13 0.22 -0.04 3.68 3.96 1oxbB1 PRO 1196 HD3 -0.04 0.06 0.24 -0.04 3.65 3.87 1oxbB1 ILE 1197 H -0.04 0.00 0.12 -0.55 8.25 7.78 1oxbB1 ILE 1197 HA -0.04 0.35 0.52 -0.75 4.18 4.26 1oxbB1 ILE 1197 HB -0.06 0.03 -0.01 -0.04 1.89 1.82 1oxbB1 ILE 1197 HG12 -0.12 -0.00 -0.12 -0.04 1.49 1.20 1oxbB1 ILE 1197 HG13 -0.07 -0.05 -0.17 -0.04 1.21 0.87 1oxbB1 ILE 1197 HG23 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1oxbB1 ILE 1197 HD13 -0.08 0.01 -0.49 -0.04 0.88 0.28 1oxbB1 LYS 1198 H -0.04 0.15 0.22 -0.55 8.42 8.19 1oxbB1 LYS 1198 HA -0.03 0.16 0.79 -0.75 4.32 4.49 1oxbB1 LYS 1198 HB2 -0.03 0.02 0.18 -0.04 1.87 2.01 1oxbB1 LYS 1198 HB3 -0.02 -0.11 0.02 -0.04 1.79 1.64 1oxbB1 LYS 1198 HG2 -0.02 0.00 0.02 -0.04 1.46 1.43 1oxbB1 LYS 1198 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 1oxbB1 LYS 1198 HD2 -0.02 0.09 -0.26 -0.04 1.69 1.46 1oxbB1 LYS 1198 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1oxbB1 LYS 1198 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1oxbB1 LYS 1198 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1oxbB1 ARG 1199 H -0.03 0.22 0.14 -0.55 8.46 8.23 1oxbB1 ARG 1199 HA -0.04 0.05 0.31 -0.75 4.34 3.91 1oxbB1 ARG 1199 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 1oxbB1 ARG 1199 HB3 -0.02 0.02 0.13 -0.04 1.80 1.89 1oxbB1 ARG 1199 HG2 -0.02 0.04 -0.03 -0.04 1.67 1.63 1oxbB1 ARG 1199 HG3 -0.02 -0.02 -0.23 -0.04 1.67 1.36 1oxbB1 ARG 1199 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.12 1oxbB1 ARG 1199 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.14 1oxbB1 PRO 1200 HA -0.01 0.12 0.48 -0.51 4.44 4.53 1oxbB1 PRO 1200 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1oxbB1 PRO 1200 HB3 -0.01 0.09 0.06 -0.04 2.02 2.11 1oxbB1 PRO 1200 HG2 -0.01 0.07 0.03 -0.04 2.03 2.08 1oxbB1 PRO 1200 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 1oxbB1 PRO 1200 HD2 -0.02 0.03 -0.10 -0.04 3.68 3.55 1oxbB1 PRO 1200 HD3 -0.02 0.08 0.11 -0.04 3.65 3.78 1oxbB1 LYS 1201 H -0.02 0.19 -0.20 -0.55 8.42 7.82 1oxbB1 LYS 1201 HA -0.03 0.07 0.46 -0.75 4.32 4.07 1oxbB1 LYS 1201 HB2 -0.04 0.10 0.21 -0.04 1.87 2.10 1oxbB1 LYS 1201 HB3 -0.07 0.01 0.07 -0.04 1.79 1.76 1oxbB1 LYS 1201 HG2 -0.03 -0.05 0.07 -0.04 1.46 1.42 1oxbB1 LYS 1201 HG3 -0.04 -0.01 0.09 -0.04 1.46 1.45 1oxbB1 LYS 1201 HD2 -0.06 0.04 0.06 -0.04 1.69 1.69 1oxbB1 LYS 1201 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1oxbB1 LYS 1201 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1oxbB1 LYS 1201 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1oxbB1 LEU 1202 H -0.03 0.47 -0.16 -0.55 8.37 8.11 1oxbB1 LEU 1202 HA 0.03 -0.00 0.28 -0.75 4.35 3.91 1oxbB1 LEU 1202 HB2 -0.05 -0.02 -0.00 -0.04 1.64 1.52 1oxbB1 LEU 1202 HB3 -0.03 0.14 0.02 -0.04 1.64 1.72 1oxbB1 LEU 1202 HG -0.18 -0.07 -0.12 -0.04 1.64 1.23 1oxbB1 LEU 1202 HD13 -0.11 0.01 -0.18 -0.04 0.93 0.61 1oxbB1 LEU 1202 HD23 -0.12 -0.00 -0.12 -0.04 0.89 0.61 1oxbB1 LYS 1203 H -0.00 0.58 -0.09 -0.55 8.42 8.35 1oxbB1 LYS 1203 HA 0.03 0.02 0.35 -0.75 4.32 3.96 1oxbB1 LYS 1203 HB2 -0.00 0.05 0.15 -0.04 1.87 2.02 1oxbB1 LYS 1203 HB3 0.00 0.10 0.18 -0.04 1.79 2.02 1oxbB1 LYS 1203 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 1oxbB1 LYS 1203 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 1oxbB1 LYS 1203 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1oxbB1 LYS 1203 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1oxbB1 LYS 1203 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1oxbB1 LYS 1203 HE3 0.00 0.05 0.00 -0.04 2.99 3.00 1oxbB1 THR 1204 H 0.00 0.68 -0.11 -0.55 8.28 8.31 1oxbB1 THR 1204 HA -0.00 -0.01 0.37 -0.75 4.39 3.99 1oxbB1 THR 1204 HB -0.01 0.11 0.17 -0.04 4.32 4.54 1oxbB1 THR 1204 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 1oxbB1 ILE 1205 H 0.05 0.56 -0.22 -0.55 8.25 8.09 1oxbB1 ILE 1205 HA 0.14 0.01 0.44 -0.75 4.18 4.01 1oxbB1 ILE 1205 HB 0.13 0.11 0.14 -0.04 1.89 2.23 1oxbB1 ILE 1205 HG12 0.11 -0.08 -0.15 -0.04 1.49 1.33 1oxbB1 ILE 1205 HG13 0.34 -0.03 -0.04 -0.04 1.21 1.45 1oxbB1 ILE 1205 HG23 0.29 -0.02 -0.27 -0.04 0.93 0.89 1oxbB1 ILE 1205 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 1oxbB1 LEU 1206 H 0.11 0.63 -0.04 -0.55 8.37 8.52 1oxbB1 LEU 1206 HA 0.14 -0.02 0.33 -0.75 4.35 4.05 1oxbB1 LEU 1206 HB2 0.07 0.13 0.15 -0.04 1.64 1.94 1oxbB1 LEU 1206 HB3 0.07 -0.02 -0.03 -0.04 1.64 1.62 1oxbB1 LEU 1206 HG 0.17 0.05 -0.09 -0.04 1.64 1.73 1oxbB1 LEU 1206 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 1oxbB1 LEU 1206 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.93 1oxbB1 THR 1207 H 0.02 0.57 -0.15 -0.55 8.28 8.17 1oxbB1 THR 1207 HA -0.00 0.01 0.37 -0.75 4.39 4.02 1oxbB1 THR 1207 HB -0.02 0.11 0.16 -0.04 4.32 4.52 1oxbB1 THR 1207 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.03 1oxbB1 GLU 1208 H -0.09 0.38 -0.14 -0.55 8.60 8.20 1oxbB1 GLU 1208 HA -0.19 0.11 0.52 -0.75 4.29 3.97 1oxbB1 GLU 1208 HB2 -0.51 -0.03 0.10 -0.04 2.09 1.61 1oxbB1 GLU 1208 HB3 -0.23 -0.06 0.09 -0.04 1.99 1.75 1oxbB1 GLU 1208 HG2 -0.20 0.16 0.17 -0.04 2.34 2.43 1oxbB1 GLU 1208 HG3 -1.29 0.03 -0.11 -0.04 2.34 0.93 1oxbB1 PHE 1209 H 0.02 0.33 -0.21 -0.55 8.34 7.93 1oxbB1 PHE 1209 HA -0.01 0.24 1.07 -0.75 4.62 5.17 1oxbB1 PHE 1209 HB2 -0.04 0.05 -0.04 -0.04 3.15 3.07 1oxbB1 PHE 1209 HB3 -0.05 -0.03 0.03 -0.04 3.06 2.97 1oxbB1 PHE 1209 HD2 -0.02 0.07 -0.01 -0.04 7.28 7.29 1oxbB1 PHE 1209 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.26 1oxbB1 PHE 1209 HZ 0.04 0.09 -0.13 -0.04 7.32 7.27 1oxbB1 CYS 1210 H 0.08 0.49 -0.02 -0.55 8.50 8.51 1oxbB1 CYS 1210 HA 0.07 0.22 0.65 -0.75 4.58 4.76 1oxbB1 CYS 1210 HB2 0.09 -0.11 0.03 -0.04 2.97 2.95 1oxbB1 CYS 1210 HB3 0.06 0.08 0.08 -0.04 2.97 3.16