============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 4 1.000 35.697 -1.601 1.269 -99.200 -91.000 PHE 21 1.000 15.713 9.885 10.098 -99.200 -91.000 TYR 26 0.840 21.059 2.272 3.549 -99.200 -91.000 TYR 34 0.840 13.132 -0.561 0.128 -99.200 -91.000 TYR 40 0.840 -0.104 4.942 -2.119 -99.200 -91.000 TRP 55 1.040 20.066 0.934 -1.515 -99.200 -91.000 TRP6 55 1.020 19.784 -0.638 0.218 -99.200 -91.000 HIS 63 0.900 -0.841 2.279 -6.365 -99.200 -91.000 TYR 75 0.840 -23.778 3.299 -6.790 -99.200 -91.000 TRP 81 1.040 -14.980 0.659 10.126 -99.200 -91.000 TRP6 81 1.020 -13.542 -0.094 11.835 -99.200 -91.000 TYR 88 0.840 -9.769 6.652 -1.446 -99.200 -91.000 PHE 97 1.000 -17.519 -0.502 0.673 -99.200 -91.000 TYR 103 0.840 -30.958 2.657 2.184 -99.200 -91.000 HIS 110 0.900 -21.237 -7.553 -7.781 -99.200 -91.000 TRP 117 1.040 -4.728 -7.166 -2.993 -99.200 -91.000 TRP6 117 1.020 -3.961 -8.410 -1.143 -99.200 -91.000 TYR 123 0.840 -17.524 0.208 -6.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bzmA2 GLU 1103 HA -0.01 -0.01 0.14 -0.75 4.29 3.66 2bzmA2 GLU 1103 HB2 -0.06 0.02 -0.10 -0.04 2.09 1.91 2bzmA2 GLU 1103 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 2bzmA2 GLU 1103 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 2bzmA2 GLU 1103 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.29 2bzmA2 ALA 1104 H -0.01 0.29 0.04 -0.55 8.40 8.18 2bzmA2 ALA 1104 HA 0.08 0.02 0.40 -0.75 4.34 4.08 2bzmA2 ALA 1104 HB3 0.17 0.02 0.09 -0.04 1.41 1.66 2bzmA2 GLU 1105 H -0.05 0.42 0.43 -0.55 8.60 8.84 2bzmA2 GLU 1105 HA -0.08 0.04 0.31 -0.75 4.29 3.80 2bzmA2 GLU 1105 HB2 -0.29 0.19 -0.12 -0.04 2.09 1.83 2bzmA2 GLU 1105 HB3 -0.14 -0.06 0.14 -0.04 1.99 1.89 2bzmA2 GLU 1105 HG2 -0.11 0.02 -0.52 -0.04 2.34 1.68 2bzmA2 GLU 1105 HG3 -0.11 -0.04 -0.14 -0.04 2.34 2.02 2bzmA2 PHE 1106 H -0.00 -0.04 -0.55 -0.55 8.34 7.20 2bzmA2 PHE 1106 HA -0.02 0.09 0.54 -0.75 4.62 4.47 2bzmA2 PHE 1106 HB2 -0.00 -0.02 0.09 -0.04 3.15 3.18 2bzmA2 PHE 1106 HB3 -0.01 -0.03 0.00 -0.04 3.06 2.99 2bzmA2 PHE 1106 HD2 -0.01 -0.06 0.01 -0.04 7.28 7.18 2bzmA2 PHE 1106 HE2 -0.00 -0.03 0.03 -0.04 7.38 7.34 2bzmA2 PHE 1106 HZ -0.00 -0.02 0.02 -0.04 7.32 7.28 2bzmA2 GLY 1107 H 0.09 0.15 0.12 -0.55 8.43 8.24 2bzmA2 GLY 1107 HA2 0.00 -0.10 0.32 -0.51 4.01 3.73 2bzmA2 GLY 1107 HA3 0.03 0.25 0.45 -0.51 4.01 4.24 2bzmA2 LYS 1108 H 0.10 0.31 -0.67 -0.55 8.42 7.61 2bzmA2 LYS 1108 HA 0.04 -0.09 0.37 -0.75 4.32 3.88 2bzmA2 LYS 1108 HB2 0.06 0.00 0.08 -0.04 1.87 1.97 2bzmA2 LYS 1108 HB3 0.06 0.16 -0.03 -0.04 1.79 1.94 2bzmA2 LYS 1108 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 2bzmA2 LYS 1108 HG3 0.08 -0.04 -0.02 -0.04 1.46 1.44 2bzmA2 LYS 1108 HD2 0.01 0.04 -0.08 -0.04 1.69 1.61 2bzmA2 LYS 1108 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.52 2bzmA2 LYS 1108 HE2 0.05 -0.02 0.01 -0.04 2.99 2.98 2bzmA2 LYS 1108 HE3 0.04 0.05 -0.01 -0.04 2.99 3.03 2bzmA2 CYS 1109 H 0.03 0.13 0.05 -0.55 8.50 8.16 2bzmA2 CYS 1109 HA 0.03 0.12 0.58 -0.75 4.58 4.56 2bzmA2 CYS 1109 HB2 0.11 0.07 -0.00 -0.04 2.97 3.11 2bzmA2 CYS 1109 HB3 -0.27 -0.23 -0.06 -0.04 2.97 2.37 2bzmA2 GLY 1110 H 0.27 0.09 0.01 -0.55 8.43 8.26 2bzmA2 GLY 1110 HA2 0.17 0.10 0.35 -0.51 4.01 4.12 2bzmA2 GLY 1110 HA3 0.19 0.18 0.89 -0.51 4.01 4.76 2bzmA2 PRO 1111 HA 0.12 -0.06 0.09 -0.51 4.44 4.07 2bzmA2 PRO 1111 HB2 0.03 0.00 -0.06 -0.04 2.28 2.21 2bzmA2 PRO 1111 HB3 -0.00 0.09 -0.00 -0.04 2.02 2.06 2bzmA2 PRO 1111 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 2bzmA2 PRO 1111 HG3 0.03 0.03 0.14 -0.04 2.03 2.20 2bzmA2 PRO 1111 HD2 0.10 0.06 0.19 -0.04 3.68 3.99 2bzmA2 PRO 1111 HD3 0.09 0.50 0.29 -0.04 3.65 4.49 2bzmA2 PRO 1112 HA -0.98 0.08 0.31 -0.51 4.44 3.34 2bzmA2 PRO 1112 HB2 -0.36 -0.02 -0.00 -0.04 2.28 1.86 2bzmA2 PRO 1112 HB3 -0.96 0.02 0.02 -0.04 2.02 1.06 2bzmA2 PRO 1112 HG2 -0.12 0.01 0.15 -0.04 2.03 2.03 2bzmA2 PRO 1112 HG3 0.09 0.01 0.05 -0.04 2.03 2.14 2bzmA2 PRO 1112 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 2bzmA2 PRO 1112 HD3 0.36 0.13 0.07 -0.04 3.65 4.18 2bzmA2 PRO 1113 HA -0.11 0.15 0.62 -0.51 4.44 4.59 2bzmA2 PRO 1113 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 2bzmA2 PRO 1113 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 2bzmA2 PRO 1113 HG2 0.16 -0.00 0.06 -0.04 2.03 2.21 2bzmA2 PRO 1113 HG3 0.15 0.06 0.07 -0.04 2.03 2.27 2bzmA2 PRO 1113 HD2 0.06 -0.04 0.02 -0.04 3.68 3.68 2bzmA2 PRO 1113 HD3 0.08 0.36 0.27 -0.04 3.65 4.32 2bzmA2 PRO 1114 HA -0.16 0.16 0.48 -0.51 4.44 4.40 2bzmA2 PRO 1114 HB2 -0.82 -0.27 0.11 -0.04 2.28 1.26 2bzmA2 PRO 1114 HB3 -1.88 0.04 -0.12 -0.04 2.02 0.03 2bzmA2 PRO 1114 HG2 -0.41 0.13 -0.26 -0.04 2.03 1.44 2bzmA2 PRO 1114 HG3 -0.63 -0.12 -0.05 -0.04 2.03 1.19 2bzmA2 PRO 1114 HD2 -0.23 0.12 0.04 -0.04 3.68 3.58 2bzmA2 PRO 1114 HD3 -0.29 0.66 0.05 -0.04 3.65 4.03 2bzmA2 ILE 1115 H -0.30 0.07 0.04 -0.55 8.25 7.51 2bzmA2 ILE 1115 HA -0.10 0.11 0.31 -0.75 4.18 3.74 2bzmA2 ILE 1115 HB -0.18 -0.06 -0.13 -0.04 1.89 1.48 2bzmA2 ILE 1115 HG12 -0.30 0.02 0.07 -0.04 1.49 1.24 2bzmA2 ILE 1115 HG13 -0.25 -0.18 0.00 -0.04 1.21 0.75 2bzmA2 ILE 1115 HG23 -0.07 0.04 -0.17 -0.04 0.93 0.69 2bzmA2 ILE 1115 HD13 -0.14 0.05 -0.23 -0.04 0.88 0.52 2bzmA2 ASP 1116 H -0.10 0.16 0.10 -0.55 8.40 8.01 2bzmA2 ASP 1116 HA -0.12 0.22 0.49 -0.75 4.63 4.47 2bzmA2 ASP 1116 HB2 -0.06 0.04 0.12 -0.04 2.71 2.77 2bzmA2 ASP 1116 HB3 -0.06 -0.02 0.13 -0.04 2.70 2.70 2bzmA2 ASN 1117 H -0.22 -0.04 -1.18 -0.55 8.53 6.55 2bzmA2 ASN 1117 HA -0.35 0.15 0.46 -0.75 4.76 4.26 2bzmA2 ASN 1117 HB2 -0.46 -0.09 -0.22 -0.04 2.88 2.07 2bzmA2 ASN 1117 HB3 -1.15 -0.03 0.07 -0.04 2.79 1.64 2bzmA2 ASN 1117 HD21 0.02 0.01 -0.03 -0.04 7.03 6.98 2bzmA2 ASN 1117 HD22 -0.26 -0.05 -0.11 -0.04 7.74 7.27 2bzmA2 GLY 1118 H -0.24 0.20 -0.10 -0.55 8.43 7.75 2bzmA2 GLY 1118 HA2 -0.21 -0.03 0.40 -0.51 4.01 3.66 2bzmA2 GLY 1118 HA3 -0.19 -0.04 1.03 -0.51 4.01 4.29 2bzmA2 ASP 1119 H -0.25 0.37 0.36 -0.55 8.40 8.32 2bzmA2 ASP 1119 HA -0.38 0.04 0.37 -0.75 4.63 3.91 2bzmA2 ASP 1119 HB2 -0.18 0.38 0.33 -0.04 2.71 3.19 2bzmA2 ASP 1119 HB3 -0.14 0.04 -0.16 -0.04 2.70 2.39 2bzmA2 ILE 1120 H -0.16 0.11 0.12 -0.55 8.25 7.77 2bzmA2 ILE 1120 HA 0.27 0.18 0.50 -0.75 4.18 4.38 2bzmA2 ILE 1120 HB 0.07 -0.04 0.12 -0.04 1.89 2.00 2bzmA2 ILE 1120 HG12 -0.07 0.04 -0.04 -0.04 1.49 1.38 2bzmA2 ILE 1120 HG13 -0.00 -0.21 -0.36 -0.04 1.21 0.60 2bzmA2 ILE 1120 HG23 0.04 0.03 -0.01 -0.04 0.93 0.95 2bzmA2 ILE 1120 HD13 0.04 -0.01 -0.35 -0.04 0.88 0.52 2bzmA2 THR 1121 H 0.07 0.35 0.18 -0.55 8.28 8.33 2bzmA2 THR 1121 HA 0.02 0.24 0.75 -0.75 4.39 4.64 2bzmA2 THR 1121 HB 0.02 -0.00 0.09 -0.04 4.32 4.39 2bzmA2 THR 1121 HG23 0.04 0.04 -0.55 -0.04 1.22 0.72 2bzmA2 SER 1122 H 0.04 0.09 -0.54 -0.55 8.46 7.51 2bzmA2 SER 1122 HA 0.07 0.17 0.67 -0.75 4.49 4.65 2bzmA2 SER 1122 HB2 0.09 -0.13 0.07 -0.04 3.95 3.94 2bzmA2 SER 1122 HB3 0.09 0.06 0.04 -0.04 3.93 4.07 2bzmA2 PHE 1123 H 0.12 0.14 0.01 -0.55 8.34 8.06 2bzmA2 PHE 1123 HA -0.02 0.13 0.52 -0.75 4.62 4.49 2bzmA2 PHE 1123 HB2 -0.02 0.11 -0.22 -0.04 3.15 2.98 2bzmA2 PHE 1123 HB3 -0.03 -0.05 -0.02 -0.04 3.06 2.93 2bzmA2 PHE 1123 HD2 -0.03 0.05 -0.03 -0.04 7.28 7.23 2bzmA2 PHE 1123 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.27 2bzmA2 PHE 1123 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.20 2bzmA2 PRO 1124 HA -0.16 -0.05 0.38 -0.51 4.44 4.10 2bzmA2 PRO 1124 HB2 -0.44 0.03 0.04 -0.04 2.28 1.87 2bzmA2 PRO 1124 HB3 -0.22 0.07 0.12 -0.04 2.02 1.94 2bzmA2 PRO 1124 HG2 -0.45 0.04 0.07 -0.04 2.03 1.66 2bzmA2 PRO 1124 HG3 -0.26 0.04 0.09 -0.04 2.03 1.86 2bzmA2 PRO 1124 HD2 -1.17 0.12 0.18 -0.04 3.68 2.77 2bzmA2 PRO 1124 HD3 -0.30 0.11 0.09 -0.04 3.65 3.52 2bzmA2 LEU 1125 H -0.08 0.06 0.17 -0.55 8.37 7.97 2bzmA2 LEU 1125 HA -0.06 0.24 0.86 -0.75 4.35 4.64 2bzmA2 LEU 1125 HB2 -0.25 0.02 -0.04 -0.04 1.64 1.34 2bzmA2 LEU 1125 HB3 -0.33 -0.22 0.04 -0.04 1.64 1.09 2bzmA2 LEU 1125 HG -1.10 -0.02 -0.05 -0.04 1.64 0.42 2bzmA2 LEU 1125 HD13 -0.10 0.05 -0.04 -0.04 0.93 0.80 2bzmA2 LEU 1125 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 2bzmA2 SER 1126 H -0.09 0.00 0.07 -0.55 8.46 7.90 2bzmA2 SER 1126 HA 0.01 0.17 0.68 -0.75 4.49 4.60 2bzmA2 SER 1126 HB2 -0.01 0.09 -0.14 -0.04 3.95 3.85 2bzmA2 SER 1126 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 2bzmA2 VAL 1127 H -0.04 0.01 0.10 -0.55 8.24 7.77 2bzmA2 VAL 1127 HA 0.08 0.30 0.92 -0.75 4.13 4.68 2bzmA2 VAL 1127 HB 0.00 -0.06 0.13 -0.04 2.12 2.15 2bzmA2 VAL 1127 HG13 0.04 0.03 -0.16 -0.04 0.97 0.84 2bzmA2 VAL 1127 HG23 0.02 0.00 -0.14 -0.04 0.95 0.79 2bzmA2 TYR 1128 H 0.26 0.52 -0.14 -0.55 8.29 8.38 2bzmA2 TYR 1128 HA 0.15 0.08 0.77 -0.75 4.56 4.80 2bzmA2 TYR 1128 HB2 0.42 0.24 -0.28 -0.04 3.06 3.39 2bzmA2 TYR 1128 HB3 0.37 -0.03 -0.20 -0.04 2.98 3.08 2bzmA2 TYR 1128 HD2 0.24 0.09 -0.07 -0.04 7.15 7.37 2bzmA2 TYR 1128 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 2bzmA2 ALA 1129 H 0.30 0.11 0.12 -0.55 8.40 8.39 2bzmA2 ALA 1129 HA 0.06 0.10 0.47 -0.75 4.34 4.21 2bzmA2 ALA 1129 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 2bzmA2 PRO 1130 HA -0.11 0.05 0.37 -0.51 4.44 4.23 2bzmA2 PRO 1130 HB2 0.02 0.07 -0.09 -0.04 2.28 2.24 2bzmA2 PRO 1130 HB3 0.01 0.05 -0.37 -0.04 2.02 1.67 2bzmA2 PRO 1130 HG2 0.06 0.08 0.01 -0.04 2.03 2.14 2bzmA2 PRO 1130 HG3 0.14 -0.05 -0.07 -0.04 2.03 2.01 2bzmA2 PRO 1130 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 2bzmA2 PRO 1130 HD3 0.02 0.12 0.15 -0.04 3.65 3.91 2bzmA2 ALA 1131 H -0.18 0.19 0.18 -0.55 8.40 8.04 2bzmA2 ALA 1131 HA -0.14 0.08 0.34 -0.75 4.34 3.87 2bzmA2 ALA 1131 HB3 -0.04 0.05 0.03 -0.04 1.41 1.41 2bzmA2 SER 1132 H -0.22 0.06 -0.37 -0.55 8.46 7.39 2bzmA2 SER 1132 HA 0.01 0.13 0.69 -0.75 4.49 4.56 2bzmA2 SER 1132 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 2bzmA2 SER 1132 HB3 0.22 -0.02 -0.02 -0.04 3.93 4.06 2bzmA2 SER 1133 H 0.07 0.19 0.21 -0.55 8.46 8.38 2bzmA2 SER 1133 HA 0.22 0.34 1.18 -0.75 4.49 5.48 2bzmA2 SER 1133 HB2 0.03 -0.08 -0.01 -0.04 3.95 3.85 2bzmA2 SER 1133 HB3 0.03 0.10 -0.07 -0.04 3.93 3.95 2bzmA2 VAL 1134 H 0.06 0.48 0.32 -0.55 8.24 8.55 2bzmA2 VAL 1134 HA 0.02 0.15 0.74 -0.75 4.13 4.29 2bzmA2 VAL 1134 HB 0.00 -0.07 0.12 -0.04 2.12 2.13 2bzmA2 VAL 1134 HG13 0.18 -0.00 -0.21 -0.04 0.97 0.90 2bzmA2 VAL 1134 HG23 -0.35 0.00 -0.16 -0.04 0.95 0.40 2bzmA2 GLU 1135 H -0.01 0.12 0.16 -0.55 8.60 8.33 2bzmA2 GLU 1135 HA -0.08 0.13 0.58 -0.75 4.29 4.16 2bzmA2 GLU 1135 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 2bzmA2 GLU 1135 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 2bzmA2 GLU 1135 HG2 -0.01 0.00 -0.07 -0.04 2.34 2.22 2bzmA2 GLU 1135 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 2bzmA2 TYR 1136 H 0.02 0.09 0.10 -0.55 8.29 7.95 2bzmA2 TYR 1136 HA -0.08 0.16 0.88 -0.75 4.56 4.77 2bzmA2 TYR 1136 HB2 -0.04 0.03 0.21 -0.04 3.06 3.22 2bzmA2 TYR 1136 HB3 -0.07 -0.09 0.06 -0.04 2.98 2.84 2bzmA2 TYR 1136 HD2 -0.09 -0.00 -0.12 -0.04 7.15 6.89 2bzmA2 TYR 1136 HE2 -0.23 0.04 -0.14 -0.04 6.85 6.49 2bzmA2 GLN 1137 H -0.01 0.57 0.31 -0.55 8.47 8.79 2bzmA2 GLN 1137 HA -0.00 -0.01 0.52 -0.75 4.36 4.11 2bzmA2 GLN 1137 HB2 0.01 0.09 -0.25 -0.04 2.15 1.96 2bzmA2 GLN 1137 HB3 -0.01 0.08 -0.19 -0.04 2.02 1.86 2bzmA2 GLN 1137 HG2 -0.03 0.22 -0.03 -0.04 2.40 2.52 2bzmA2 GLN 1137 HG3 -0.01 -0.08 0.15 -0.04 2.39 2.41 2bzmA2 GLN 1137 HE21 -0.01 0.02 -0.14 -0.04 6.97 6.81 2bzmA2 GLN 1137 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 2bzmA2 CYS 1138 H -0.04 0.07 0.15 -0.55 8.50 8.13 2bzmA2 CYS 1138 HA -0.13 0.03 0.85 -0.75 4.58 4.58 2bzmA2 CYS 1138 HB2 -0.02 -0.04 -0.28 -0.04 2.97 2.59 2bzmA2 CYS 1138 HB3 -0.03 0.16 -0.18 -0.04 2.97 2.88 2bzmA2 GLN 1139 H -0.14 0.34 0.33 -0.55 8.47 8.45 2bzmA2 GLN 1139 HA -0.03 0.16 0.58 -0.75 4.36 4.31 2bzmA2 GLN 1139 HB2 -0.09 0.04 0.02 -0.04 2.15 2.08 2bzmA2 GLN 1139 HB3 -0.04 -0.12 0.15 -0.04 2.02 1.96 2bzmA2 GLN 1139 HG2 -0.08 0.03 -0.13 -0.04 2.40 2.18 2bzmA2 GLN 1139 HG3 -0.13 -0.03 -0.04 -0.04 2.39 2.15 2bzmA2 GLN 1139 HE21 -0.10 -0.03 -0.05 -0.04 6.97 6.75 2bzmA2 GLN 1139 HE22 -0.10 -0.00 -0.13 -0.04 7.69 7.42 2bzmA2 ASN 1140 H 0.01 0.07 0.13 -0.55 8.53 8.20 2bzmA2 ASN 1140 HA 0.05 0.04 0.33 -0.75 4.76 4.42 2bzmA2 ASN 1140 HB2 0.14 0.03 -0.13 -0.04 2.88 2.88 2bzmA2 ASN 1140 HB3 0.42 0.03 0.10 -0.04 2.79 3.29 2bzmA2 ASN 1140 HD21 0.08 0.01 0.03 -0.04 7.03 7.11 2bzmA2 ASN 1140 HD22 0.15 0.05 0.01 -0.04 7.74 7.90 2bzmA2 LEU 1141 H 0.05 0.08 0.14 -0.55 8.37 8.10 2bzmA2 LEU 1141 HA -0.02 0.10 0.38 -0.75 4.35 4.05 2bzmA2 LEU 1141 HB2 -0.10 -0.01 0.02 -0.04 1.64 1.51 2bzmA2 LEU 1141 HB3 -0.04 -0.01 -0.07 -0.04 1.64 1.49 2bzmA2 LEU 1141 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 2bzmA2 LEU 1141 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 2bzmA2 LEU 1141 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.72 2bzmA2 TYR 1142 H 0.21 0.15 -0.67 -0.55 8.29 7.43 2bzmA2 TYR 1142 HA -0.10 0.02 0.44 -0.75 4.56 4.16 2bzmA2 TYR 1142 HB2 -0.11 0.38 -0.07 -0.04 3.06 3.22 2bzmA2 TYR 1142 HB3 -0.17 -0.15 -0.13 -0.04 2.98 2.49 2bzmA2 TYR 1142 HD2 -0.24 0.04 -0.10 -0.04 7.15 6.81 2bzmA2 TYR 1142 HE2 -0.07 -0.02 -0.00 -0.04 6.85 6.72 2bzmA2 GLN 1143 H -0.02 0.35 -0.03 -0.55 8.47 8.22 2bzmA2 GLN 1143 HA -0.05 0.08 0.71 -0.75 4.36 4.34 2bzmA2 GLN 1143 HB2 -0.12 -0.11 -0.22 -0.04 2.15 1.66 2bzmA2 GLN 1143 HB3 -0.22 -0.06 0.12 -0.04 2.02 1.82 2bzmA2 GLN 1143 HG2 -0.07 -0.01 0.09 -0.04 2.40 2.37 2bzmA2 GLN 1143 HG3 -0.12 0.36 0.04 -0.04 2.39 2.62 2bzmA2 GLN 1143 HE21 -0.19 0.05 0.02 -0.04 6.97 6.80 2bzmA2 GLN 1143 HE22 -0.10 -0.02 0.06 -0.04 7.69 7.59 2bzmA2 LEU 1144 H -0.06 0.06 0.16 -0.55 8.37 8.00 2bzmA2 LEU 1144 HA -0.07 0.02 0.58 -0.75 4.35 4.13 2bzmA2 LEU 1144 HB2 -0.04 -0.14 0.04 -0.04 1.64 1.47 2bzmA2 LEU 1144 HB3 -0.02 0.05 0.08 -0.04 1.64 1.71 2bzmA2 LEU 1144 HG -0.01 0.23 0.11 -0.04 1.64 1.93 2bzmA2 LEU 1144 HD13 0.05 -0.00 -0.28 -0.04 0.93 0.66 2bzmA2 LEU 1144 HD23 0.02 -0.00 -0.35 -0.04 0.89 0.51 2bzmA2 GLU 1145 H -0.03 0.67 0.30 -0.55 8.60 8.99 2bzmA2 GLU 1145 HA -0.03 0.14 0.83 -0.75 4.29 4.48 2bzmA2 GLU 1145 HB2 -0.14 0.09 -0.13 -0.04 2.09 1.87 2bzmA2 GLU 1145 HB3 -0.01 -0.08 -0.01 -0.04 1.99 1.85 2bzmA2 GLU 1145 HG2 0.15 -0.02 -0.05 -0.04 2.34 2.38 2bzmA2 GLU 1145 HG3 0.08 -0.01 -0.21 -0.04 2.34 2.16 2bzmA2 GLY 1146 H 0.03 0.15 0.14 -0.55 8.43 8.21 2bzmA2 GLY 1146 HA2 0.04 0.19 0.85 -0.51 4.01 4.58 2bzmA2 GLY 1146 HA3 0.04 0.04 0.34 -0.51 4.01 3.92 2bzmA2 ASN 1147 H 0.03 0.16 0.15 -0.55 8.53 8.32 2bzmA2 ASN 1147 HA 0.01 0.03 0.55 -0.75 4.76 4.60 2bzmA2 ASN 1147 HB2 0.00 0.10 0.14 -0.04 2.88 3.08 2bzmA2 ASN 1147 HB3 0.01 -0.00 0.16 -0.04 2.79 2.92 2bzmA2 ASN 1147 HD21 0.00 0.14 0.08 -0.04 7.03 7.22 2bzmA2 ASN 1147 HD22 0.02 0.02 0.07 -0.04 7.74 7.81 2bzmA2 LYS 1148 H 0.01 0.28 0.32 -0.55 8.42 8.48 2bzmA2 LYS 1148 HA 0.05 0.09 0.41 -0.75 4.32 4.12 2bzmA2 LYS 1148 HB2 0.08 -0.37 0.29 -0.04 1.87 1.84 2bzmA2 LYS 1148 HB3 0.06 0.02 0.01 -0.04 1.79 1.85 2bzmA2 LYS 1148 HG2 0.02 0.20 0.13 -0.04 1.46 1.77 2bzmA2 LYS 1148 HG3 0.02 0.07 0.20 -0.04 1.46 1.71 2bzmA2 LYS 1148 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2bzmA2 LYS 1148 HD3 -0.00 -0.16 0.01 -0.04 1.68 1.48 2bzmA2 LYS 1148 HE2 0.01 0.05 0.04 -0.04 2.99 3.05 2bzmA2 LYS 1148 HE3 0.01 0.01 0.07 -0.04 2.99 3.04 2bzmA2 ARG 1149 H -0.03 -0.04 -0.42 -0.55 8.46 7.41 2bzmA2 ARG 1149 HA -0.14 0.49 0.84 -0.75 4.34 4.78 2bzmA2 ARG 1149 HB2 -0.03 -0.07 -0.00 -0.04 1.90 1.76 2bzmA2 ARG 1149 HB3 -0.02 -0.05 0.10 -0.04 1.80 1.79 2bzmA2 ARG 1149 HG2 -0.02 0.03 -0.30 -0.04 1.67 1.35 2bzmA2 ARG 1149 HG3 -0.02 0.01 -0.20 -0.04 1.67 1.41 2bzmA2 ARG 1149 HD2 -0.00 0.02 -0.11 -0.04 3.22 3.08 2bzmA2 ARG 1149 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.06 2bzmA2 ILE 1150 H -0.22 0.41 0.34 -0.55 8.25 8.23 2bzmA2 ILE 1150 HA -0.02 0.19 0.86 -0.75 4.18 4.46 2bzmA2 ILE 1150 HB 0.05 -0.03 0.13 -0.04 1.89 2.00 2bzmA2 ILE 1150 HG12 0.49 -0.09 -0.30 -0.04 1.49 1.55 2bzmA2 ILE 1150 HG13 0.12 0.31 -0.04 -0.04 1.21 1.56 2bzmA2 ILE 1150 HG23 -0.11 0.09 -0.36 -0.04 0.93 0.52 2bzmA2 ILE 1150 HD13 -0.77 -0.04 -0.05 -0.04 0.88 -0.02 2bzmA2 THR 1151 H 0.03 0.25 0.20 -0.55 8.28 8.22 2bzmA2 THR 1151 HA -0.21 0.33 0.95 -0.75 4.39 4.70 2bzmA2 THR 1151 HB -0.08 -0.03 -0.33 -0.04 4.32 3.84 2bzmA2 THR 1151 HG23 -0.12 -0.00 -0.17 -0.04 1.22 0.88 2bzmA2 CYS 1152 H -1.43 0.34 0.19 -0.55 8.50 7.06 2bzmA2 CYS 1152 HA -0.68 0.13 0.48 -0.75 4.58 3.75 2bzmA2 CYS 1152 HB2 -0.89 -0.11 -0.14 -0.04 2.97 1.79 2bzmA2 CYS 1152 HB3 -3.45 0.07 -0.01 -0.04 2.97 -0.46 2bzmA2 ARG 1153 H -0.25 0.50 -0.07 -0.55 8.46 8.10 2bzmA2 ARG 1153 HA -0.16 0.10 0.97 -0.75 4.34 4.49 2bzmA2 ARG 1153 HB2 -0.07 0.08 0.11 -0.04 1.90 1.98 2bzmA2 ARG 1153 HB3 -0.08 -0.01 0.05 -0.04 1.80 1.71 2bzmA2 ARG 1153 HG2 -0.07 -0.02 -0.07 -0.04 1.67 1.48 2bzmA2 ARG 1153 HG3 -0.15 0.00 -0.62 -0.04 1.67 0.86 2bzmA2 ARG 1153 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 2bzmA2 ARG 1153 HD3 -0.10 0.13 0.20 -0.04 3.22 3.40 2bzmA2 ASN 1154 H -0.09 0.16 0.14 -0.55 8.53 8.19 2bzmA2 ASN 1154 HA -0.04 0.01 0.36 -0.75 4.76 4.33 2bzmA2 ASN 1154 HB2 -0.03 0.22 -0.06 -0.04 2.88 2.97 2bzmA2 ASN 1154 HB3 -0.02 0.02 0.20 -0.04 2.79 2.94 2bzmA2 ASN 1154 HD21 -0.05 0.02 -0.39 -0.04 7.03 6.57 2bzmA2 ASN 1154 HD22 -0.04 0.01 -0.06 -0.04 7.74 7.62 2bzmA2 GLY 1155 H -0.12 -0.10 -0.53 -0.55 8.43 7.13 2bzmA2 GLY 1155 HA2 -0.00 0.24 0.54 -0.51 4.01 4.28 2bzmA2 GLY 1155 HA3 -0.05 -0.07 0.07 -0.51 4.01 3.45 2bzmA2 GLN 1156 H -0.13 -0.03 -0.28 -0.55 8.47 7.48 2bzmA2 GLN 1156 HA 0.08 0.10 0.76 -0.75 4.36 4.55 2bzmA2 GLN 1156 HB2 -0.01 0.10 0.13 -0.04 2.15 2.33 2bzmA2 GLN 1156 HB3 0.04 0.04 0.07 -0.04 2.02 2.14 2bzmA2 GLN 1156 HG2 0.04 0.04 0.02 -0.04 2.40 2.45 2bzmA2 GLN 1156 HG3 0.01 0.03 -0.65 -0.04 2.39 1.74 2bzmA2 GLN 1156 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.88 2bzmA2 GLN 1156 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2bzmA2 TRP 1157 H 0.32 0.15 0.05 -0.55 7.97 7.94 2bzmA2 TRP 1157 HA -0.03 -0.02 0.35 -0.75 4.62 4.17 2bzmA2 TRP 1157 HB2 0.03 0.10 -0.01 -0.04 3.23 3.31 2bzmA2 TRP 1157 HB3 0.04 0.04 -0.11 -0.04 3.23 3.16 2bzmA2 TRP 1157 HD1 0.02 0.07 -0.11 -0.04 7.22 7.16 2bzmA2 TRP 1157 HE1 -0.01 0.24 -0.14 -0.04 10.20 10.24 2bzmA2 TRP 1157 HE3 -0.14 0.03 -0.33 -0.04 7.59 7.11 2bzmA2 TRP 1157 HZ2 -1.92 -0.02 -0.13 -0.04 7.44 5.33 2bzmA2 TRP 1157 HZ3 -0.27 0.21 -0.14 -0.04 7.13 6.89 2bzmA2 TRP 1157 HH2 -0.51 -0.06 -0.37 -0.04 7.19 6.21 2bzmA2 SER 1158 H 0.34 0.13 0.06 -0.55 8.46 8.44 2bzmA2 SER 1158 HA 0.12 0.15 0.94 -0.75 4.49 4.94 2bzmA2 SER 1158 HB2 0.07 0.07 0.01 -0.04 3.95 4.07 2bzmA2 SER 1158 HB3 0.05 0.02 0.05 -0.04 3.93 4.01 2bzmA2 GLU 1159 H 0.10 0.11 0.09 -0.55 8.60 8.35 2bzmA2 GLU 1159 HA 0.15 0.02 0.33 -0.75 4.29 4.03 2bzmA2 GLU 1159 HB2 0.05 0.03 0.05 -0.04 2.09 2.18 2bzmA2 GLU 1159 HB3 0.05 -0.02 0.06 -0.04 1.99 2.04 2bzmA2 GLU 1159 HG2 0.04 0.29 -0.22 -0.04 2.34 2.40 2bzmA2 GLU 1159 HG3 0.00 -0.13 -0.19 -0.04 2.34 1.99 2bzmA2 PRO 1160 HA 0.12 0.18 0.30 -0.51 4.44 4.54 2bzmA2 PRO 1160 HB2 0.11 0.01 -0.11 -0.04 2.28 2.26 2bzmA2 PRO 1160 HB3 0.40 0.06 0.06 -0.04 2.02 2.50 2bzmA2 PRO 1160 HG2 0.02 -0.00 -0.12 -0.04 2.03 1.89 2bzmA2 PRO 1160 HG3 0.02 -0.08 0.02 -0.04 2.03 1.95 2bzmA2 PRO 1160 HD2 0.03 0.03 0.09 -0.04 3.68 3.79 2bzmA2 PRO 1160 HD3 0.33 0.17 0.14 -0.04 3.65 4.25 2bzmA2 PRO 1161 HA 0.04 0.05 0.36 -0.51 4.44 4.38 2bzmA2 PRO 1161 HB2 0.04 0.38 0.40 -0.04 2.28 3.05 2bzmA2 PRO 1161 HB3 0.04 -0.05 0.15 -0.04 2.02 2.11 2bzmA2 PRO 1161 HG2 0.03 -0.29 -0.18 -0.04 2.03 1.55 2bzmA2 PRO 1161 HG3 0.03 0.03 0.11 -0.04 2.03 2.17 2bzmA2 PRO 1161 HD2 0.06 0.02 -0.17 -0.04 3.68 3.55 2bzmA2 PRO 1161 HD3 0.05 0.33 0.09 -0.04 3.65 4.08 2bzmA2 LYS 1162 H 0.02 0.41 0.15 -0.55 8.42 8.45 2bzmA2 LYS 1162 HA 0.01 0.15 0.46 -0.75 4.32 4.19 2bzmA2 LYS 1162 HB2 0.04 0.13 -0.29 -0.04 1.87 1.71 2bzmA2 LYS 1162 HB3 0.03 -0.04 -0.09 -0.04 1.79 1.65 2bzmA2 LYS 1162 HG2 0.07 0.01 -0.05 -0.04 1.46 1.44 2bzmA2 LYS 1162 HG3 0.03 -0.17 -0.05 -0.04 1.46 1.23 2bzmA2 LYS 1162 HD2 0.07 -0.00 0.03 -0.04 1.69 1.75 2bzmA2 LYS 1162 HD3 0.03 0.02 0.14 -0.04 1.68 1.83 2bzmA2 LYS 1162 HE2 0.04 0.21 0.08 -0.04 2.99 3.29 2bzmA2 LYS 1162 HE3 0.06 -0.06 0.01 -0.04 2.99 2.96 2bzmA2 CYS 1163 H -0.02 0.23 0.01 -0.55 8.50 8.17 2bzmA2 CYS 1163 HA -0.08 0.11 0.84 -0.75 4.58 4.70 2bzmA2 CYS 1163 HB2 -0.12 -0.03 -0.22 -0.04 2.97 2.55 2bzmA2 CYS 1163 HB3 -0.20 0.02 0.05 -0.04 2.97 2.79 2bzmA2 LEU 1164 H -0.12 0.30 0.05 -0.55 8.37 8.04 2bzmA2 LEU 1164 HA -0.04 -0.05 0.45 -0.75 4.35 3.95 2bzmA2 LEU 1164 HB2 -0.37 0.24 0.23 -0.04 1.64 1.70 2bzmA2 LEU 1164 HB3 -0.50 -0.15 0.09 -0.04 1.64 1.04 2bzmA2 LEU 1164 HG -0.22 -0.02 -0.03 -0.04 1.64 1.33 2bzmA2 LEU 1164 HD13 -1.15 0.01 -0.03 -0.04 0.93 -0.28 2bzmA2 LEU 1164 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 2bzmA2 HIS 1165 H 0.22 0.11 0.30 -0.55 8.41 8.49 2bzmA2 HIS 1165 HA -0.10 0.02 0.38 -0.75 4.63 4.18 2bzmA2 HIS 1165 HB2 -0.08 0.02 -0.01 -0.04 3.26 3.15 2bzmA2 HIS 1165 HB3 -0.20 0.03 0.07 -0.04 3.20 3.06 2bzmA2 HIS 1165 HD2 0.03 -0.08 0.17 -0.04 6.97 7.04 2bzmA2 HIS 1165 HE1 0.10 -0.01 0.01 -0.04 7.75 7.81 2bzmA2 PRO 1166 HA -0.14 0.02 0.47 -0.51 4.44 4.29 2bzmA2 PRO 1166 HB2 -0.10 -0.10 -0.09 -0.04 2.28 1.96 2bzmA2 PRO 1166 HB3 -0.15 0.33 0.05 -0.04 2.02 2.20 2bzmA2 PRO 1166 HG2 -0.39 -0.01 -0.04 -0.04 2.03 1.55 2bzmA2 PRO 1166 HG3 -0.48 -0.06 -0.11 -0.04 2.03 1.34 2bzmA2 PRO 1166 HD2 -0.84 0.07 0.15 -0.04 3.68 3.02 2bzmA2 PRO 1166 HD3 -0.94 0.12 -0.07 -0.04 3.65 2.72 2bzmA2 CYS 1167 H -0.02 0.34 0.09 -0.55 8.50 8.36 2bzmA2 CYS 1167 HA -0.01 -0.07 0.30 -0.75 4.58 4.04 2bzmA2 CYS 1167 HB2 0.11 0.07 -0.01 -0.04 2.97 3.10 2bzmA2 CYS 1167 HB3 0.07 -0.06 0.02 -0.04 2.97 2.95 2bzmA2 VAL 1168 H -0.19 0.57 0.33 -0.55 8.24 8.39 2bzmA2 VAL 1168 HA -1.26 -0.09 0.31 -0.75 4.13 2.34 2bzmA2 VAL 1168 HB -0.49 -0.04 0.09 -0.04 2.12 1.63 2bzmA2 VAL 1168 HG13 -0.16 0.02 0.26 -0.04 0.97 1.06 2bzmA2 VAL 1168 HG23 -0.36 -0.02 -0.03 -0.04 0.95 0.51 2bzmA2 ILE 1169 H 0.30 0.19 0.21 -0.55 8.25 8.40 2bzmA2 ILE 1169 HA 0.14 0.21 0.69 -0.75 4.18 4.47 2bzmA2 ILE 1169 HB 0.22 0.08 -0.06 -0.04 1.89 2.09 2bzmA2 ILE 1169 HG12 0.27 -0.51 0.13 -0.04 1.49 1.34 2bzmA2 ILE 1169 HG13 0.15 0.07 0.02 -0.04 1.21 1.41 2bzmA2 ILE 1169 HG23 0.31 -0.03 -0.21 -0.04 0.93 0.95 2bzmA2 ILE 1169 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.71 2bzmA2 SER 1170 H 0.15 0.23 0.07 -0.55 8.46 8.36 2bzmA2 SER 1170 HA 0.08 0.21 0.96 -0.75 4.49 4.99 2bzmA2 SER 1170 HB2 -0.19 0.02 0.07 -0.04 3.95 3.81 2bzmA2 SER 1170 HB3 -0.08 -0.07 -0.01 -0.04 3.93 3.72 2bzmA2 ARG 1171 H 0.03 0.31 0.13 -0.55 8.46 8.38 2bzmA2 ARG 1171 HA 0.02 0.06 0.49 -0.75 4.34 4.15 2bzmA2 ARG 1171 HB2 0.00 0.05 0.06 -0.04 1.90 1.98 2bzmA2 ARG 1171 HB3 -0.01 0.06 0.13 -0.04 1.80 1.93 2bzmA2 ARG 1171 HG2 0.01 -0.01 0.15 -0.04 1.67 1.77 2bzmA2 ARG 1171 HG3 -0.00 0.05 -0.03 -0.04 1.67 1.65 2bzmA2 ARG 1171 HD2 -0.00 0.05 0.01 -0.04 3.22 3.24 2bzmA2 ARG 1171 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 2bzmA2 GLU 1172 H -0.03 0.16 -0.12 -0.55 8.60 8.06 2bzmA2 GLU 1172 HA -0.00 0.14 0.40 -0.75 4.29 4.07 2bzmA2 GLU 1172 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.11 2bzmA2 GLU 1172 HB3 -0.05 0.04 -0.01 -0.04 1.99 1.92 2bzmA2 GLU 1172 HG2 0.02 0.04 0.14 -0.04 2.34 2.50 2bzmA2 GLU 1172 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 2bzmA2 ILE 1173 H -0.15 0.08 -1.01 -0.55 8.25 6.62 2bzmA2 ILE 1173 HA -0.96 0.23 0.84 -0.75 4.18 3.53 2bzmA2 ILE 1173 HB -0.55 0.02 0.03 -0.04 1.89 1.35 2bzmA2 ILE 1173 HG12 -0.30 -0.27 -0.50 -0.04 1.49 0.39 2bzmA2 ILE 1173 HG13 -0.47 0.03 -0.08 -0.04 1.21 0.65 2bzmA2 ILE 1173 HG23 -1.52 0.03 0.11 -0.04 0.93 -0.50 2bzmA2 ILE 1173 HD13 -0.39 0.10 -0.09 -0.04 0.88 0.47 2bzmA2 MET 1174 H -0.09 0.03 0.22 -0.55 8.47 8.07 2bzmA2 MET 1174 HA -0.16 0.30 0.94 -0.75 4.52 4.84 2bzmA2 MET 1174 HB2 0.12 0.00 -0.02 -0.04 2.15 2.21 2bzmA2 MET 1174 HB3 -0.04 0.01 -0.02 -0.04 2.03 1.93 2bzmA2 MET 1174 HG2 0.08 -0.06 -0.43 -0.04 2.63 2.18 2bzmA2 MET 1174 HG3 0.05 -0.23 0.22 -0.04 2.56 2.57 2bzmA2 MET 1174 HE3 0.24 -0.03 -0.17 -0.04 2.10 2.09 2bzmA2 GLU 1175 H 0.02 0.34 0.37 -0.55 8.60 8.78 2bzmA2 GLU 1175 HA 0.07 0.56 0.99 -0.75 4.29 5.16 2bzmA2 GLU 1175 HB2 0.05 -0.05 0.25 -0.04 2.09 2.30 2bzmA2 GLU 1175 HB3 0.06 -0.13 0.19 -0.04 1.99 2.07 2bzmA2 GLU 1175 HG2 0.02 0.04 0.13 -0.04 2.34 2.48 2bzmA2 GLU 1175 HG3 0.03 0.08 -0.26 -0.04 2.34 2.14 2bzmA2 ASN 1176 H 0.03 -0.08 -0.20 -0.55 8.53 7.73 2bzmA2 ASN 1176 HA 0.05 0.23 0.89 -0.75 4.76 5.18 2bzmA2 ASN 1176 HB2 0.04 -0.06 -0.02 -0.04 2.88 2.80 2bzmA2 ASN 1176 HB3 0.11 0.23 -0.26 -0.04 2.79 2.83 2bzmA2 ASN 1176 HD21 0.09 0.22 0.08 -0.04 7.03 7.38 2bzmA2 ASN 1176 HD22 0.06 -0.03 0.02 -0.04 7.74 7.74 2bzmA2 TYR 1177 H 0.15 -0.06 -0.41 -0.55 8.29 7.42 2bzmA2 TYR 1177 HA -0.07 0.16 0.47 -0.75 4.56 4.36 2bzmA2 TYR 1177 HB2 -0.07 0.20 -0.00 -0.04 3.06 3.15 2bzmA2 TYR 1177 HB3 -0.06 0.14 0.21 -0.04 2.98 3.23 2bzmA2 TYR 1177 HD2 -0.05 0.05 -0.06 -0.04 7.15 7.05 2bzmA2 TYR 1177 HE2 -0.08 0.00 0.06 -0.04 6.85 6.79 2bzmA2 ASN 1178 H -0.04 0.29 -1.24 -0.55 8.53 7.00 2bzmA2 ASN 1178 HA -0.35 0.04 0.09 -0.75 4.76 3.77 2bzmA2 ASN 1178 HB2 -0.36 0.03 0.11 -0.04 2.88 2.62 2bzmA2 ASN 1178 HB3 -1.50 -0.09 0.00 -0.04 2.79 1.16 2bzmA2 ASN 1178 HD21 -0.39 -0.06 -0.03 -0.04 7.03 6.52 2bzmA2 ASN 1178 HD22 -0.03 -0.03 -0.04 -0.04 7.74 7.61 2bzmA2 ILE 1179 H 0.00 -0.11 -0.84 -0.55 8.25 6.76 2bzmA2 ILE 1179 HA 0.04 0.33 0.96 -0.75 4.18 4.76 2bzmA2 ILE 1179 HB 0.20 -0.11 0.05 -0.04 1.89 1.99 2bzmA2 ILE 1179 HG12 0.08 0.16 -0.39 -0.04 1.49 1.30 2bzmA2 ILE 1179 HG13 0.04 -0.08 -0.25 -0.04 1.21 0.88 2bzmA2 ILE 1179 HG23 0.09 0.06 -0.19 -0.04 0.93 0.84 2bzmA2 ILE 1179 HD13 -0.14 0.11 0.15 -0.04 0.88 0.95 2bzmA2 ALA 1180 H 0.20 0.32 0.04 -0.55 8.40 8.41 2bzmA2 ALA 1180 HA 0.20 0.03 0.41 -0.75 4.34 4.23 2bzmA2 ALA 1180 HB3 0.10 0.01 0.01 -0.04 1.41 1.49 2bzmA2 LEU 1181 H 0.16 0.13 0.08 -0.55 8.37 8.19 2bzmA2 LEU 1181 HA -0.02 0.33 0.43 -0.75 4.35 4.33 2bzmA2 LEU 1181 HB2 0.15 -0.09 -0.00 -0.04 1.64 1.65 2bzmA2 LEU 1181 HB3 0.47 -0.15 0.02 -0.04 1.64 1.94 2bzmA2 LEU 1181 HG -0.00 0.06 -0.09 -0.04 1.64 1.57 2bzmA2 LEU 1181 HD13 -0.02 0.03 -0.04 -0.04 0.93 0.87 2bzmA2 LEU 1181 HD23 0.08 0.09 -0.06 -0.04 0.89 0.95 2bzmA2 ARG 1182 H 0.04 0.37 0.36 -0.55 8.46 8.68 2bzmA2 ARG 1182 HA -0.06 0.06 0.48 -0.75 4.34 4.07 2bzmA2 ARG 1182 HB2 -0.28 0.03 0.16 -0.04 1.90 1.77 2bzmA2 ARG 1182 HB3 -0.15 -0.02 0.14 -0.04 1.80 1.73 2bzmA2 ARG 1182 HG2 -0.20 -0.04 0.17 -0.04 1.67 1.55 2bzmA2 ARG 1182 HG3 -1.26 0.05 -0.16 -0.04 1.67 0.25 2bzmA2 ARG 1182 HD2 -0.41 0.03 0.01 -0.04 3.22 2.81 2bzmA2 ARG 1182 HD3 -0.18 -0.06 0.04 -0.04 3.22 2.98 2bzmA2 TRP 1183 H 0.39 -0.05 -0.79 -0.55 7.97 6.97 2bzmA2 TRP 1183 HA -0.01 0.23 0.65 -0.75 4.62 4.73 2bzmA2 TRP 1183 HB2 -0.02 -0.09 -0.06 -0.04 3.23 3.02 2bzmA2 TRP 1183 HB3 -0.02 0.08 0.08 -0.04 3.23 3.34 2bzmA2 TRP 1183 HD1 -0.07 -0.16 0.01 -0.04 7.22 6.96 2bzmA2 TRP 1183 HE1 -0.07 0.05 0.05 -0.04 10.20 10.19 2bzmA2 TRP 1183 HE3 -0.01 0.02 0.00 -0.04 7.59 7.56 2bzmA2 TRP 1183 HZ2 -0.03 0.03 0.03 -0.04 7.44 7.42 2bzmA2 TRP 1183 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.09 2bzmA2 TRP 1183 HH2 -0.01 0.01 0.01 -0.04 7.19 7.16 2bzmA2 THR 1184 H 0.14 0.52 -0.35 -0.55 8.28 8.04 2bzmA2 THR 1184 HA 0.09 0.01 0.22 -0.75 4.39 3.96 2bzmA2 THR 1184 HB 0.06 -0.02 0.13 -0.04 4.32 4.45 2bzmA2 THR 1184 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 2bzmA2 ALA 1185 H 0.16 -0.06 -0.65 -0.55 8.40 7.31 2bzmA2 ALA 1185 HA 0.06 0.20 0.48 -0.75 4.34 4.33 2bzmA2 ALA 1185 HB3 0.04 0.00 -0.05 -0.04 1.41 1.36 2bzmA2 LYS 1186 H 0.07 -0.08 -0.54 -0.55 8.42 7.32 2bzmA2 LYS 1186 HA 0.05 -0.04 0.31 -0.75 4.32 3.89 2bzmA2 LYS 1186 HB2 0.04 0.04 -0.19 -0.04 1.87 1.72 2bzmA2 LYS 1186 HB3 0.02 0.29 0.21 -0.04 1.79 2.27 2bzmA2 LYS 1186 HG2 0.02 -0.06 -0.17 -0.04 1.46 1.21 2bzmA2 LYS 1186 HG3 0.03 0.00 -0.00 -0.04 1.46 1.45 2bzmA2 LYS 1186 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2bzmA2 LYS 1186 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2bzmA2 LYS 1186 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2bzmA2 LYS 1186 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2bzmA2 GLN 1187 H 0.06 0.14 0.09 -0.55 8.47 8.21 2bzmA2 GLN 1187 HA 0.04 0.00 0.40 -0.75 4.36 4.05 2bzmA2 GLN 1187 HB2 -0.00 0.04 -0.11 -0.04 2.15 2.04 2bzmA2 GLN 1187 HB3 -0.02 0.32 0.39 -0.04 2.02 2.67 2bzmA2 GLN 1187 HG2 -0.08 -0.13 -0.08 -0.04 2.40 2.08 2bzmA2 GLN 1187 HG3 -0.03 -0.08 0.04 -0.04 2.39 2.29 2bzmA2 GLN 1187 HE21 -0.02 -0.06 0.00 -0.04 6.97 6.85 2bzmA2 GLN 1187 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.67 2bzmA2 LYS 1188 H -0.05 0.43 0.16 -0.55 8.42 8.41 2bzmA2 LYS 1188 HA -0.10 0.08 0.28 -0.75 4.32 3.82 2bzmA2 LYS 1188 HB2 -0.05 -0.10 -0.34 -0.04 1.87 1.34 2bzmA2 LYS 1188 HB3 -0.02 0.22 0.03 -0.04 1.79 1.98 2bzmA2 LYS 1188 HG2 -0.20 -0.10 -0.07 -0.04 1.46 1.05 2bzmA2 LYS 1188 HG3 -0.13 0.18 -0.05 -0.04 1.46 1.42 2bzmA2 LYS 1188 HD2 -0.16 0.01 0.08 -0.04 1.69 1.58 2bzmA2 LYS 1188 HD3 -0.21 -0.04 -0.02 -0.04 1.68 1.37 2bzmA2 LYS 1188 HE2 -0.48 -0.05 0.00 -0.04 2.99 2.42 2bzmA2 LYS 1188 HE3 -0.23 0.10 0.06 -0.04 2.99 2.88 2bzmA2 LEU 1189 H -0.07 -0.11 -1.45 -0.55 8.37 6.20 2bzmA2 LEU 1189 HA -0.14 -0.09 0.17 -0.75 4.35 3.53 2bzmA2 LEU 1189 HB2 -0.59 0.15 -0.12 -0.04 1.64 1.04 2bzmA2 LEU 1189 HB3 -1.64 0.04 0.03 -0.04 1.64 0.04 2bzmA2 LEU 1189 HG -0.21 -0.06 -0.17 -0.04 1.64 1.16 2bzmA2 LEU 1189 HD13 -0.30 0.02 -0.05 -0.04 0.93 0.57 2bzmA2 LEU 1189 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.70 2bzmA2 TYR 1190 H -0.54 0.16 0.27 -0.55 8.29 7.63 2bzmA2 TYR 1190 HA 0.02 0.25 0.87 -0.75 4.56 4.94 2bzmA2 TYR 1190 HB2 -0.06 0.03 -0.08 -0.04 3.06 2.91 2bzmA2 TYR 1190 HB3 -0.02 0.16 -0.32 -0.04 2.98 2.76 2bzmA2 TYR 1190 HD2 -0.02 0.03 -0.21 -0.04 7.15 6.91 2bzmA2 TYR 1190 HE2 -0.01 0.15 -0.06 -0.04 6.85 6.89 2bzmA2 SER 1191 H 0.12 0.10 0.15 -0.55 8.46 8.29 2bzmA2 SER 1191 HA -0.04 0.19 0.62 -0.75 4.49 4.51 2bzmA2 SER 1191 HB2 0.02 -0.07 -0.16 -0.04 3.95 3.70 2bzmA2 SER 1191 HB3 -0.02 0.01 0.02 -0.04 3.93 3.89 2bzmA2 ARG 1192 H -0.04 0.14 0.12 -0.55 8.46 8.11 2bzmA2 ARG 1192 HA -0.07 0.51 0.78 -0.75 4.34 4.81 2bzmA2 ARG 1192 HB2 -0.05 -0.04 0.08 -0.04 1.90 1.84 2bzmA2 ARG 1192 HB3 -0.04 -0.10 0.11 -0.04 1.80 1.73 2bzmA2 ARG 1192 HG2 -0.07 0.05 -0.25 -0.04 1.67 1.36 2bzmA2 ARG 1192 HG3 -0.05 0.35 -0.23 -0.04 1.67 1.70 2bzmA2 ARG 1192 HD2 -0.03 -0.07 -0.00 -0.04 3.22 3.08 2bzmA2 ARG 1192 HD3 -0.04 -0.10 -0.03 -0.04 3.22 3.02 2bzmA2 THR 1193 H -0.12 0.27 0.09 -0.55 8.28 7.97 2bzmA2 THR 1193 HA -0.09 -0.02 0.19 -0.75 4.39 3.71 2bzmA2 THR 1193 HB -0.31 0.09 0.10 -0.04 4.32 4.16 2bzmA2 THR 1193 HG23 -0.90 -0.02 -0.04 -0.04 1.22 0.21 2bzmA2 GLY 1194 H 0.03 0.41 0.33 -0.55 8.43 8.65 2bzmA2 GLY 1194 HA2 -0.02 0.20 0.90 -0.51 4.01 4.58 2bzmA2 GLY 1194 HA3 0.13 -0.05 0.38 -0.51 4.01 3.97 2bzmA2 GLU 1195 H 0.02 0.47 0.12 -0.55 8.60 8.67 2bzmA2 GLU 1195 HA 0.07 0.13 0.75 -0.75 4.29 4.49 2bzmA2 GLU 1195 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 2bzmA2 GLU 1195 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 2bzmA2 GLU 1195 HG2 0.01 0.12 -0.02 -0.04 2.34 2.41 2bzmA2 GLU 1195 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 2bzmA2 SER 1196 H 0.09 0.14 0.19 -0.55 8.46 8.34 2bzmA2 SER 1196 HA 0.07 0.13 0.70 -0.75 4.49 4.63 2bzmA2 SER 1196 HB2 0.03 0.04 0.01 -0.04 3.95 3.99 2bzmA2 SER 1196 HB3 0.05 0.04 0.11 -0.04 3.93 4.09 2bzmA2 VAL 1197 H 0.01 0.40 -0.02 -0.55 8.24 8.08 2bzmA2 VAL 1197 HA -0.07 0.16 0.89 -0.75 4.13 4.35 2bzmA2 VAL 1197 HB -0.07 -0.03 0.04 -0.04 2.12 2.02 2bzmA2 VAL 1197 HG13 -0.44 0.02 -0.18 -0.04 0.97 0.33 2bzmA2 VAL 1197 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 2bzmA2 GLU 1198 H -0.10 0.19 0.04 -0.55 8.60 8.17 2bzmA2 GLU 1198 HA -0.12 0.38 0.85 -0.75 4.29 4.64 2bzmA2 GLU 1198 HB2 -0.05 -0.02 -0.02 -0.04 2.09 1.97 2bzmA2 GLU 1198 HB3 -0.09 -0.01 0.12 -0.04 1.99 1.96 2bzmA2 GLU 1198 HG2 -0.07 -0.12 -0.20 -0.04 2.34 1.92 2bzmA2 GLU 1198 HG3 -0.00 0.04 -0.42 -0.04 2.34 1.92 2bzmA2 PHE 1199 H 0.16 0.71 0.15 -0.55 8.34 8.81 2bzmA2 PHE 1199 HA 0.07 0.14 0.49 -0.75 4.62 4.56 2bzmA2 PHE 1199 HB2 0.05 0.07 0.28 -0.04 3.15 3.52 2bzmA2 PHE 1199 HB3 0.06 -0.05 0.03 -0.04 3.06 3.06 2bzmA2 PHE 1199 HD2 0.05 0.10 0.06 -0.04 7.28 7.44 2bzmA2 PHE 1199 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 2bzmA2 PHE 1199 HZ 0.01 -0.07 -0.13 -0.04 7.32 7.09 2bzmA2 VAL 1200 H 0.08 0.34 -0.02 -0.55 8.24 8.09 2bzmA2 VAL 1200 HA 0.07 -0.00 0.33 -0.75 4.13 3.78 2bzmA2 VAL 1200 HB 0.05 -0.03 0.02 -0.04 2.12 2.12 2bzmA2 VAL 1200 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 2bzmA2 VAL 1200 HG23 0.07 0.08 -0.16 -0.04 0.95 0.91 2bzmA2 CYS 1201 H 0.08 0.10 0.05 -0.55 8.50 8.19 2bzmA2 CYS 1201 HA 0.03 0.24 0.56 -0.75 4.58 4.66 2bzmA2 CYS 1201 HB2 0.15 0.49 0.21 -0.04 2.97 3.78 2bzmA2 CYS 1201 HB3 0.15 -0.14 -0.06 -0.04 2.97 2.87 2bzmA2 LYS 1202 H 0.06 0.39 -0.28 -0.55 8.42 8.03 2bzmA2 LYS 1202 HA 0.10 -0.10 0.05 -0.75 4.32 3.63 2bzmA2 LYS 1202 HB2 -0.01 0.00 -0.47 -0.04 1.87 1.35 2bzmA2 LYS 1202 HB3 -0.06 0.04 -0.27 -0.04 1.79 1.45 2bzmA2 LYS 1202 HG2 0.26 0.03 -0.24 -0.04 1.46 1.48 2bzmA2 LYS 1202 HG3 0.11 -0.03 -0.16 -0.04 1.46 1.34 2bzmA2 LYS 1202 HD2 0.06 0.01 -0.12 -0.04 1.69 1.60 2bzmA2 LYS 1202 HD3 0.34 -0.03 -0.09 -0.04 1.68 1.86 2bzmA2 LYS 1202 HE2 0.17 0.00 -0.06 -0.04 2.99 3.06 2bzmA2 LYS 1202 HE3 0.10 -0.01 -0.06 -0.04 2.99 2.99 2bzmA2 ARG 1203 H 0.10 0.01 -0.19 -0.55 8.46 7.83 2bzmA2 ARG 1203 HA 0.07 -0.05 0.26 -0.75 4.34 3.86 2bzmA2 ARG 1203 HB2 0.09 0.03 -0.21 -0.04 1.90 1.76 2bzmA2 ARG 1203 HB3 0.05 0.01 0.14 -0.04 1.80 1.95 2bzmA2 ARG 1203 HG2 0.04 0.00 0.02 -0.04 1.67 1.70 2bzmA2 ARG 1203 HG3 0.06 -0.05 -0.02 -0.04 1.67 1.62 2bzmA2 ARG 1203 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 2bzmA2 ARG 1203 HD3 0.05 0.00 -0.04 -0.04 3.22 3.19 2bzmA2 GLY 1204 H 0.11 0.01 -0.15 -0.55 8.43 7.85 2bzmA2 GLY 1204 HA2 -0.02 0.07 1.01 -0.51 4.01 4.56 2bzmA2 GLY 1204 HA3 0.03 -0.06 0.28 -0.51 4.01 3.76 2bzmA2 TYR 1205 H -0.18 0.16 -0.45 -0.55 8.29 7.26 2bzmA2 TYR 1205 HA 0.01 -0.32 0.05 -0.75 4.56 3.55 2bzmA2 TYR 1205 HB2 0.03 0.37 -0.33 -0.04 3.06 3.09 2bzmA2 TYR 1205 HB3 0.02 -0.24 -0.42 -0.04 2.98 2.30 2bzmA2 TYR 1205 HD2 0.02 0.22 -0.25 -0.04 7.15 7.09 2bzmA2 TYR 1205 HE2 0.02 0.06 -0.02 -0.04 6.85 6.87 2bzmA2 ARG 1206 H 0.17 -0.09 -0.24 -0.55 8.46 7.75 2bzmA2 ARG 1206 HA 0.07 0.18 0.84 -0.75 4.34 4.67 2bzmA2 ARG 1206 HB2 0.04 0.03 0.04 -0.04 1.90 1.96 2bzmA2 ARG 1206 HB3 0.04 0.04 -0.16 -0.04 1.80 1.67 2bzmA2 ARG 1206 HG2 0.05 0.26 0.02 -0.04 1.67 1.95 2bzmA2 ARG 1206 HG3 0.05 -0.00 0.03 -0.04 1.67 1.71 2bzmA2 ARG 1206 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 2bzmA2 ARG 1206 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 2bzmA2 LEU 1207 H 0.05 0.16 0.09 -0.55 8.37 8.14 2bzmA2 LEU 1207 HA 0.05 0.01 0.28 -0.75 4.35 3.93 2bzmA2 LEU 1207 HB2 0.03 0.06 0.10 -0.04 1.64 1.79 2bzmA2 LEU 1207 HB3 0.03 -0.14 -0.02 -0.04 1.64 1.47 2bzmA2 LEU 1207 HG 0.05 0.03 0.04 -0.04 1.64 1.71 2bzmA2 LEU 1207 HD13 0.04 0.02 -0.03 -0.04 0.93 0.91 2bzmA2 LEU 1207 HD23 0.06 -0.00 -0.14 -0.04 0.89 0.77 2bzmA2 SER 1208 H 0.03 0.21 0.14 -0.55 8.46 8.30 2bzmA2 SER 1208 HA 0.02 0.26 0.82 -0.75 4.49 4.83 2bzmA2 SER 1208 HB2 0.01 0.11 0.13 -0.04 3.95 4.17 2bzmA2 SER 1208 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 2bzmA2 SER 1209 H 0.01 0.05 -0.39 -0.55 8.46 7.58 2bzmA2 SER 1209 HA -0.01 0.05 0.32 -0.75 4.49 4.10 2bzmA2 SER 1209 HB2 -0.01 0.01 -0.15 -0.04 3.95 3.76 2bzmA2 SER 1209 HB3 -0.01 0.31 0.32 -0.04 3.93 4.50 2bzmA2 ARG 1210 H -0.02 0.64 -0.62 -0.55 8.46 7.90 2bzmA2 ARG 1210 HA -0.15 0.13 0.54 -0.75 4.34 4.10 2bzmA2 ARG 1210 HB2 -0.01 0.05 0.03 -0.04 1.90 1.93 2bzmA2 ARG 1210 HB3 -0.03 0.02 0.16 -0.04 1.80 1.91 2bzmA2 ARG 1210 HG2 -0.05 -0.01 0.02 -0.04 1.67 1.59 2bzmA2 ARG 1210 HG3 -0.03 0.08 0.08 -0.04 1.67 1.77 2bzmA2 ARG 1210 HD2 -0.01 0.03 0.04 -0.04 3.22 3.24 2bzmA2 ARG 1210 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 2bzmA2 SER 1211 H -0.00 -0.05 -0.98 -0.55 8.46 6.88 2bzmA2 SER 1211 HA 0.15 0.32 0.43 -0.75 4.49 4.64 2bzmA2 SER 1211 HB2 0.06 -0.00 -0.17 -0.04 3.95 3.79 2bzmA2 SER 1211 HB3 0.09 -0.17 0.09 -0.04 3.93 3.90 2bzmA2 HIS 1212 H -0.11 0.13 -0.60 -0.55 8.41 7.28 2bzmA2 HIS 1212 HA 0.02 0.03 0.27 -0.75 4.63 4.19 2bzmA2 HIS 1212 HB2 0.03 0.17 -0.05 -0.04 3.26 3.37 2bzmA2 HIS 1212 HB3 0.02 -0.03 0.02 -0.04 3.20 3.16 2bzmA2 HIS 1212 HD2 0.06 0.16 -0.26 -0.04 6.97 6.88 2bzmA2 HIS 1212 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 2bzmA2 THR 1213 H 0.18 0.37 0.26 -0.55 8.28 8.54 2bzmA2 THR 1213 HA 0.08 0.07 0.66 -0.75 4.39 4.44 2bzmA2 THR 1213 HB 0.06 -0.06 0.01 -0.04 4.32 4.30 2bzmA2 THR 1213 HG23 0.07 -0.01 -0.30 -0.04 1.22 0.93 2bzmA2 LEU 1214 H 0.08 0.08 0.09 -0.55 8.37 8.07 2bzmA2 LEU 1214 HA 0.18 0.26 0.69 -0.75 4.35 4.73 2bzmA2 LEU 1214 HB2 0.06 -0.07 0.14 -0.04 1.64 1.72 2bzmA2 LEU 1214 HB3 0.09 -0.04 -0.15 -0.04 1.64 1.50 2bzmA2 LEU 1214 HG 0.06 -0.03 -0.03 -0.04 1.64 1.61 2bzmA2 LEU 1214 HD13 0.11 0.10 -0.05 -0.04 0.93 1.05 2bzmA2 LEU 1214 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 2bzmA2 ARG 1215 H 0.06 0.06 0.07 -0.55 8.46 8.09 2bzmA2 ARG 1215 HA 0.00 0.02 0.60 -0.75 4.34 4.21 2bzmA2 ARG 1215 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.86 2bzmA2 ARG 1215 HB3 0.02 0.01 0.15 -0.04 1.80 1.94 2bzmA2 ARG 1215 HG2 0.01 0.12 -0.26 -0.04 1.67 1.50 2bzmA2 ARG 1215 HG3 -0.01 -0.07 -0.13 -0.04 1.67 1.42 2bzmA2 ARG 1215 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2bzmA2 ARG 1215 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 2bzmA2 THR 1216 H 0.04 0.49 0.04 -0.55 8.28 8.30 2bzmA2 THR 1216 HA 0.05 0.21 0.82 -0.75 4.39 4.71 2bzmA2 THR 1216 HB 0.13 0.14 0.01 -0.04 4.32 4.57 2bzmA2 THR 1216 HG23 0.20 0.09 0.00 -0.04 1.22 1.48 2bzmA2 THR 1217 H 0.06 0.21 0.15 -0.55 8.28 8.16 2bzmA2 THR 1217 HA 0.10 0.14 0.95 -0.75 4.39 4.82 2bzmA2 THR 1217 HB 0.06 -0.01 0.06 -0.04 4.32 4.39 2bzmA2 THR 1217 HG23 0.27 0.01 -0.34 -0.04 1.22 1.12 2bzmA2 CYS 1218 H 0.12 0.56 0.15 -0.55 8.50 8.78 2bzmA2 CYS 1218 HA 0.11 0.04 0.45 -0.75 4.58 4.42 2bzmA2 CYS 1218 HB2 0.06 0.09 0.00 -0.04 2.97 3.08 2bzmA2 CYS 1218 HB3 0.06 -0.17 0.17 -0.04 2.97 2.98 2bzmA2 TRP 1219 H 0.18 0.34 0.33 -0.55 7.97 8.27 2bzmA2 TRP 1219 HA 0.01 0.08 0.63 -0.75 4.62 4.58 2bzmA2 TRP 1219 HB2 0.01 0.02 -0.55 -0.04 3.23 2.67 2bzmA2 TRP 1219 HB3 -0.00 0.04 -0.02 -0.04 3.23 3.20 2bzmA2 TRP 1219 HD1 0.01 0.01 -0.17 -0.04 7.22 7.03 2bzmA2 TRP 1219 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.14 2bzmA2 TRP 1219 HE3 0.01 0.01 -0.11 -0.04 7.59 7.46 2bzmA2 TRP 1219 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.37 2bzmA2 TRP 1219 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 2bzmA2 TRP 1219 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 2bzmA2 ASP 1220 H -0.11 0.21 0.09 -0.55 8.40 8.05 2bzmA2 ASP 1220 HA 0.10 -0.01 0.37 -0.75 4.63 4.34 2bzmA2 ASP 1220 HB2 0.38 -0.05 -0.16 -0.04 2.71 2.84 2bzmA2 ASP 1220 HB3 0.16 0.18 0.08 -0.04 2.70 3.08 2bzmA2 GLY 1221 H 0.04 -0.10 -1.19 -0.55 8.43 6.63 2bzmA2 GLY 1221 HA2 -0.07 0.19 0.75 -0.51 4.01 4.37 2bzmA2 GLY 1221 HA3 -0.06 -0.14 0.47 -0.51 4.01 3.77 2bzmA2 LYS 1222 H 0.05 0.45 0.03 -0.55 8.42 8.40 2bzmA2 LYS 1222 HA -0.02 0.23 0.85 -0.75 4.32 4.62 2bzmA2 LYS 1222 HB2 0.00 0.06 -0.15 -0.04 1.87 1.74 2bzmA2 LYS 1222 HB3 0.02 0.03 0.02 -0.04 1.79 1.81 2bzmA2 LYS 1222 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.27 2bzmA2 LYS 1222 HG3 -0.10 -0.04 -0.34 -0.04 1.46 0.94 2bzmA2 LYS 1222 HD2 -0.07 0.00 -0.03 -0.04 1.69 1.55 2bzmA2 LYS 1222 HD3 -0.07 -0.09 0.13 -0.04 1.68 1.61 2bzmA2 LYS 1222 HE2 0.01 0.08 -0.02 -0.04 2.99 3.02 2bzmA2 LYS 1222 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 2bzmA2 LEU 1223 H -0.22 0.27 0.09 -0.55 8.37 7.96 2bzmA2 LEU 1223 HA -0.05 0.11 0.77 -0.75 4.35 4.44 2bzmA2 LEU 1223 HB2 -0.05 -0.01 -0.11 -0.04 1.64 1.43 2bzmA2 LEU 1223 HB3 0.26 0.06 -0.04 -0.04 1.64 1.88 2bzmA2 LEU 1223 HG 0.07 -0.11 -0.73 -0.04 1.64 0.84 2bzmA2 LEU 1223 HD13 0.31 -0.01 -0.12 -0.04 0.93 1.07 2bzmA2 LEU 1223 HD23 0.11 0.06 -0.14 -0.04 0.89 0.88 2bzmA2 GLU 1224 H -0.09 0.07 0.10 -0.55 8.60 8.14 2bzmA2 GLU 1224 HA -0.43 0.04 0.52 -0.75 4.29 3.67 2bzmA2 GLU 1224 HB2 -0.02 0.02 0.12 -0.04 2.09 2.18 2bzmA2 GLU 1224 HB3 -0.11 0.05 0.00 -0.04 1.99 1.89 2bzmA2 GLU 1224 HG2 -0.18 0.04 -0.02 -0.04 2.34 2.14 2bzmA2 GLU 1224 HG3 -0.08 -0.07 0.05 -0.04 2.34 2.19 2bzmA2 TYR 1225 H -0.47 0.10 0.23 -0.55 8.29 7.60 2bzmA2 TYR 1225 HA -0.47 0.09 0.71 -0.75 4.56 4.13 2bzmA2 TYR 1225 HB2 -0.14 0.00 0.26 -0.04 3.06 3.15 2bzmA2 TYR 1225 HB3 -0.35 0.17 0.16 -0.04 2.98 2.92 2bzmA2 TYR 1225 HD2 -0.25 -0.03 0.04 -0.04 7.15 6.87 2bzmA2 TYR 1225 HE2 -0.12 -0.12 0.06 -0.04 6.85 6.63 2bzmA2 PRO 1226 HA 0.12 0.26 0.46 -0.51 4.44 4.77 2bzmA2 PRO 1226 HB2 0.09 -0.01 -0.02 -0.04 2.28 2.30 2bzmA2 PRO 1226 HB3 0.10 -0.14 -0.01 -0.04 2.02 1.93 2bzmA2 PRO 1226 HG2 0.23 0.07 0.24 -0.04 2.03 2.53 2bzmA2 PRO 1226 HG3 0.16 0.39 0.26 -0.04 2.03 2.80 2bzmA2 PRO 1226 HD2 -0.17 -0.02 0.28 -0.04 3.68 3.73 2bzmA2 PRO 1226 HD3 -0.16 0.57 0.57 -0.04 3.65 4.59 2bzmA2 THR 1227 H 0.07 -0.05 -0.06 -0.55 8.28 7.70 2bzmA2 THR 1227 HA 0.01 0.38 0.43 -0.75 4.39 4.46 2bzmA2 THR 1227 HB -0.01 -0.10 0.08 -0.04 4.32 4.25 2bzmA2 THR 1227 HG23 -0.06 0.06 0.11 -0.04 1.22 1.29 2bzmA2 CYS 1228 H -0.04 0.28 -0.01 -0.55 8.50 8.19 2bzmA2 CYS 1228 HA 0.05 0.17 0.55 -0.75 4.58 4.60 2bzmA2 CYS 1228 HB2 0.09 0.15 -0.20 -0.04 2.97 2.97 2bzmA2 CYS 1228 HB3 0.12 -0.19 -0.61 -0.04 2.97 2.24 2bzmA2 ALA 1229 H 0.14 0.54 0.13 -0.55 8.40 8.66 2bzmA2 ALA 1229 HA 0.55 0.12 0.73 -0.75 4.34 4.99 2bzmA2 ALA 1229 HB3 0.09 0.05 -0.03 -0.04 1.41 1.47 2bzmA2 LYS 1230 H 0.08 0.17 0.11 -0.55 8.42 8.23 2bzmA2 LYS 1230 HA -0.07 0.14 0.34 -0.75 4.32 3.97 2bzmA2 LYS 1230 HB2 0.03 0.22 -0.25 -0.04 1.87 1.83 2bzmA2 LYS 1230 HB3 -0.01 -0.01 -0.12 -0.04 1.79 1.61 2bzmA2 LYS 1230 HG2 -0.04 -0.02 0.09 -0.04 1.46 1.45 2bzmA2 LYS 1230 HG3 -0.01 0.07 0.16 -0.04 1.46 1.63 2bzmA2 LYS 1230 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 2bzmA2 LYS 1230 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 2bzmA2 LYS 1230 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2bzmA2 LYS 1230 HE3 0.01 0.02 -0.20 -0.04 2.99 2.78 2bzmA2 ARG 1231 H -0.71 0.12 0.11 -0.55 8.46 7.42 2bzmA2 ARG 1231 HA -0.57 0.11 0.37 -0.75 4.34 3.50 2bzmA2 ARG 1231 HB2 -0.34 0.09 0.11 -0.04 1.90 1.73 2bzmA2 ARG 1231 HB3 -1.59 0.10 0.08 -0.04 1.80 0.35 2bzmA2 ARG 1231 HG2 -0.43 -0.09 0.10 -0.04 1.67 1.21 2bzmA2 ARG 1231 HG3 -0.22 0.01 0.05 -0.04 1.67 1.46 2bzmA2 ARG 1231 HD2 0.07 0.04 0.02 -0.04 3.22 3.31 2bzmA2 ARG 1231 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17