============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 4 0.840 29.213 -10.748 2.436 -99.200 -91.000 TYR 8 0.840 35.780 -3.035 2.791 -99.200 -91.000 PHE 10 1.000 27.788 -2.872 8.234 -99.200 -91.000 HIS 11 0.900 30.722 -5.984 14.370 -99.200 -91.000 PHE 14 1.000 21.514 -3.135 17.883 -99.200 -91.000 TYR 27 0.840 20.502 -5.673 20.432 -99.200 -91.000 PHE 35 1.000 11.813 -6.329 22.758 -99.200 -91.000 TRP 47 1.040 30.573 -1.587 16.684 -99.200 -91.000 TRP6 47 1.020 32.345 -1.284 18.196 -99.200 -91.000 TYR 64 0.840 5.335 -7.208 7.278 -99.200 -91.000 HIS 69 0.900 2.495 -12.855 7.639 -99.200 -91.000 HIS 79 0.900 -4.459 7.265 12.739 -99.200 -91.000 HIS 80 0.900 0.409 5.711 13.328 -99.200 -91.000 HIS 94 0.900 9.852 5.781 2.277 -99.200 -91.000 TYR 103 0.840 25.351 15.396 4.030 -99.200 -91.000 TYR 106 0.840 13.693 9.332 4.388 -99.200 -91.000 PHE 113 1.000 7.003 -1.193 -7.722 -99.200 -91.000 HIS 115 0.900 7.849 2.492 1.314 -99.200 -91.000 TYR 121 0.840 31.465 3.675 7.097 -99.200 -91.000 TYR 130 0.840 30.224 3.749 19.091 -99.200 -91.000 HIS 134 0.900 21.452 9.106 17.040 -99.200 -91.000 TYR 135 0.840 18.871 3.485 10.949 -99.200 -91.000 TYR 137 0.840 12.504 0.935 13.565 -99.200 -91.000 PHE 171 1.000 18.039 -3.413 14.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ioiA1 GLN 1097 HA 0.02 -0.12 0.17 -0.75 4.36 3.68 2ioiA1 GLN 1097 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.07 2ioiA1 GLN 1097 HB3 0.03 -0.02 -0.10 -0.04 2.02 1.88 2ioiA1 GLN 1097 HG2 0.04 0.19 -0.25 -0.04 2.40 2.34 2ioiA1 GLN 1097 HG3 0.02 -0.08 -0.03 -0.04 2.39 2.26 2ioiA1 GLN 1097 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 2ioiA1 GLN 1097 HE22 0.02 0.01 -0.09 -0.04 7.69 7.59 2ioiA1 LYS 1098 H 0.03 0.03 0.04 -0.55 8.42 7.97 2ioiA1 LYS 1098 HA 0.05 -0.00 0.46 -0.75 4.32 4.08 2ioiA1 LYS 1098 HB2 0.04 -0.03 0.04 -0.04 1.87 1.89 2ioiA1 LYS 1098 HB3 0.05 0.06 0.09 -0.04 1.79 1.95 2ioiA1 LYS 1098 HG2 0.02 -0.03 0.09 -0.04 1.46 1.51 2ioiA1 LYS 1098 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 2ioiA1 LYS 1098 HD2 0.04 0.02 0.07 -0.04 1.69 1.77 2ioiA1 LYS 1098 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 2ioiA1 LYS 1098 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2ioiA1 LYS 1098 HE3 0.02 -0.02 0.02 -0.04 2.99 2.98 2ioiA1 THR 1099 H 0.08 0.04 0.20 -0.55 8.28 8.05 2ioiA1 THR 1099 HA 0.13 0.14 0.58 -0.75 4.39 4.49 2ioiA1 THR 1099 HB 0.11 0.09 0.18 -0.04 4.32 4.66 2ioiA1 THR 1099 HG23 0.08 -0.01 0.14 -0.04 1.22 1.40 2ioiA1 TYR 1100 H 0.23 0.71 0.19 -0.55 8.29 8.88 2ioiA1 TYR 1100 HA 0.06 0.07 0.70 -0.75 4.56 4.64 2ioiA1 TYR 1100 HB2 0.05 0.11 -0.10 -0.04 3.06 3.09 2ioiA1 TYR 1100 HB3 0.08 -0.06 0.13 -0.04 2.98 3.09 2ioiA1 TYR 1100 HD2 0.04 0.00 -0.08 -0.04 7.15 7.07 2ioiA1 TYR 1100 HE2 0.02 0.05 -0.08 -0.04 6.85 6.79 2ioiA1 GLN 1101 H 0.00 0.15 0.07 -0.55 8.47 8.15 2ioiA1 GLN 1101 HA 0.09 0.39 0.72 -0.75 4.36 4.80 2ioiA1 GLN 1101 HB2 -0.04 -0.04 0.14 -0.04 2.15 2.18 2ioiA1 GLN 1101 HB3 0.02 -0.09 0.04 -0.04 2.02 1.95 2ioiA1 GLN 1101 HG2 0.08 0.32 0.08 -0.04 2.40 2.83 2ioiA1 GLN 1101 HG3 0.02 -0.07 0.07 -0.04 2.39 2.37 2ioiA1 GLN 1101 HE21 -0.21 -0.01 -0.04 -0.04 6.97 6.66 2ioiA1 GLN 1101 HE22 -0.07 -0.00 0.00 -0.04 7.69 7.58 2ioiA1 GLY 1102 H -0.58 0.03 -0.06 -0.55 8.43 7.27 2ioiA1 GLY 1102 HA2 -0.85 0.03 0.31 -0.51 4.01 2.99 2ioiA1 GLY 1102 HA3 -0.53 0.36 0.48 -0.51 4.01 3.80 2ioiA1 ASN 1103 H -0.17 0.25 0.24 -0.55 8.53 8.31 2ioiA1 ASN 1103 HA -0.20 0.10 0.42 -0.75 4.76 4.33 2ioiA1 ASN 1103 HB2 -0.45 0.02 0.15 -0.04 2.88 2.56 2ioiA1 ASN 1103 HB3 -0.50 0.03 0.07 -0.04 2.79 2.35 2ioiA1 ASN 1103 HD21 -0.02 -0.00 0.03 -0.04 7.03 7.00 2ioiA1 ASN 1103 HD22 -0.06 0.03 0.06 -0.04 7.74 7.73 2ioiA1 TYR 1104 H 0.01 0.15 -0.13 -0.55 8.29 7.76 2ioiA1 TYR 1104 HA 0.00 0.18 0.74 -0.75 4.56 4.73 2ioiA1 TYR 1104 HB2 -0.04 0.01 0.00 -0.04 3.06 2.99 2ioiA1 TYR 1104 HB3 -0.02 0.18 0.10 -0.04 2.98 3.19 2ioiA1 TYR 1104 HD2 -0.05 0.03 -0.21 -0.04 7.15 6.88 2ioiA1 TYR 1104 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.75 2ioiA1 GLY 1105 H 0.02 0.28 -0.41 -0.55 8.43 7.78 2ioiA1 GLY 1105 HA2 0.07 0.02 0.21 -0.51 4.01 3.80 2ioiA1 GLY 1105 HA3 0.11 -0.03 0.23 -0.51 4.01 3.82 2ioiA1 PHE 1106 H 0.23 0.47 0.11 -0.55 8.34 8.60 2ioiA1 PHE 1106 HA 0.06 0.41 0.71 -0.75 4.62 5.05 2ioiA1 PHE 1106 HB2 0.01 -0.06 0.00 -0.04 3.15 3.06 2ioiA1 PHE 1106 HB3 0.03 0.02 0.18 -0.04 3.06 3.24 2ioiA1 PHE 1106 HD2 0.02 0.01 -0.25 -0.04 7.28 7.02 2ioiA1 PHE 1106 HE2 0.07 0.05 -0.22 -0.04 7.38 7.23 2ioiA1 PHE 1106 HZ 0.08 -0.01 -0.27 -0.04 7.32 7.09 2ioiA1 HIS 1107 H -0.55 0.65 0.44 -0.55 8.41 8.41 2ioiA1 HIS 1107 HA -0.36 0.03 0.40 -0.75 4.63 3.94 2ioiA1 HIS 1107 HB2 -0.11 -0.05 0.17 -0.04 3.26 3.23 2ioiA1 HIS 1107 HB3 -0.08 0.10 -0.12 -0.04 3.20 3.06 2ioiA1 HIS 1107 HD2 -0.27 0.29 -0.25 -0.04 6.97 6.69 2ioiA1 HIS 1107 HE1 -0.03 -0.02 -0.13 -0.04 7.75 7.53 2ioiA1 LEU 1108 H -0.03 0.10 0.18 -0.55 8.37 8.08 2ioiA1 LEU 1108 HA -0.19 0.35 0.87 -0.75 4.35 4.63 2ioiA1 LEU 1108 HB2 0.02 -0.03 0.00 -0.04 1.64 1.59 2ioiA1 LEU 1108 HB3 -0.44 0.03 0.02 -0.04 1.64 1.21 2ioiA1 LEU 1108 HG -0.02 -0.10 -0.03 -0.04 1.64 1.44 2ioiA1 LEU 1108 HD13 0.33 0.01 -0.18 -0.04 0.93 1.05 2ioiA1 LEU 1108 HD23 -0.06 0.01 -0.16 -0.04 0.89 0.64 2ioiA1 GLY 1109 H -0.29 0.55 0.38 -0.55 8.43 8.52 2ioiA1 GLY 1109 HA2 -0.16 0.15 0.67 -0.51 4.01 4.16 2ioiA1 GLY 1109 HA3 -0.05 0.02 0.27 -0.51 4.01 3.73 2ioiA1 PHE 1110 H -0.01 0.28 0.14 -0.55 8.34 8.20 2ioiA1 PHE 1110 HA -0.20 0.17 0.93 -0.75 4.62 4.77 2ioiA1 PHE 1110 HB2 -0.48 -0.00 -0.03 -0.04 3.15 2.59 2ioiA1 PHE 1110 HB3 -0.26 0.06 0.01 -0.04 3.06 2.83 2ioiA1 PHE 1110 HD2 -0.65 0.02 -0.13 -0.04 7.28 6.49 2ioiA1 PHE 1110 HE2 -0.72 0.03 -0.18 -0.04 7.38 6.46 2ioiA1 PHE 1110 HZ -1.04 0.02 -0.18 -0.04 7.32 6.08 2ioiA1 LEU 1111 H 0.02 0.17 0.11 -0.55 8.37 8.13 2ioiA1 LEU 1111 HA 0.03 0.03 0.49 -0.75 4.35 4.15 2ioiA1 LEU 1111 HB2 0.06 0.01 0.05 -0.04 1.64 1.72 2ioiA1 LEU 1111 HB3 0.05 0.08 0.03 -0.04 1.64 1.76 2ioiA1 LEU 1111 HG -0.03 0.01 0.03 -0.04 1.64 1.62 2ioiA1 LEU 1111 HD13 0.05 0.01 0.00 -0.04 0.93 0.94 2ioiA1 LEU 1111 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2ioiA1 GLN 1112 H 0.06 0.09 0.21 -0.55 8.47 8.28 2ioiA1 GLN 1112 HA 0.10 0.14 0.76 -0.75 4.36 4.60 2ioiA1 GLN 1112 HB2 0.06 0.03 0.14 -0.04 2.15 2.34 2ioiA1 GLN 1112 HB3 0.05 -0.05 0.18 -0.04 2.02 2.16 2ioiA1 GLN 1112 HG2 0.03 0.00 -0.18 -0.04 2.40 2.22 2ioiA1 GLN 1112 HG3 0.04 0.06 0.08 -0.04 2.39 2.53 2ioiA1 GLN 1112 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2ioiA1 GLN 1112 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 2ioiA1 SER 1113 H 0.07 0.32 0.32 -0.55 8.46 8.62 2ioiA1 SER 1113 HA 0.04 0.10 0.81 -0.75 4.49 4.69 2ioiA1 SER 1113 HB2 0.07 -0.05 0.15 -0.04 3.95 4.08 2ioiA1 SER 1113 HB3 0.05 -0.06 0.20 -0.04 3.93 4.07 2ioiA1 GLY 1114 H 0.02 0.06 0.14 -0.55 8.43 8.10 2ioiA1 GLY 1114 HA2 -0.01 0.28 0.77 -0.51 4.01 4.54 2ioiA1 GLY 1114 HA3 -0.00 -0.08 0.40 -0.51 4.01 3.81 2ioiA1 THR 1115 H -0.02 0.10 0.13 -0.55 8.28 7.94 2ioiA1 THR 1115 HA -0.06 0.24 0.86 -0.75 4.39 4.68 2ioiA1 THR 1115 HB -0.09 0.17 0.20 -0.04 4.32 4.56 2ioiA1 THR 1115 HG23 -0.11 0.01 -0.18 -0.04 1.22 0.90 2ioiA1 ALA 1116 H -0.01 0.01 0.00 -0.55 8.40 7.85 2ioiA1 ALA 1116 HA -0.01 0.12 0.47 -0.75 4.34 4.16 2ioiA1 ALA 1116 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2ioiA1 LYS 1117 H -0.01 0.16 0.17 -0.55 8.42 8.18 2ioiA1 SER 1118 H 0.00 -0.02 -0.34 -0.55 8.46 7.56 2ioiA1 SER 1118 HA 0.02 0.22 0.53 -0.75 4.49 4.50 2ioiA1 SER 1118 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 2ioiA1 SER 1118 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 2ioiA1 VAL 1119 H 0.01 0.26 -0.35 -0.55 8.24 7.61 2ioiA1 VAL 1119 HA 0.03 0.02 0.46 -0.75 4.13 3.89 2ioiA1 VAL 1119 HB 0.01 -0.12 -0.00 -0.04 2.12 1.98 2ioiA1 VAL 1119 HG13 0.01 0.05 -0.26 -0.04 0.97 0.74 2ioiA1 VAL 1119 HG23 0.04 -0.03 -0.00 -0.04 0.95 0.92 2ioiA1 MET 1120 H 0.05 0.11 0.19 -0.55 8.47 8.28 2ioiA1 MET 1120 HA 0.05 0.27 0.98 -0.75 4.52 5.07 2ioiA1 MET 1120 HB2 0.06 0.02 0.09 -0.04 2.15 2.28 2ioiA1 MET 1120 HB3 0.06 -0.03 0.15 -0.04 2.03 2.17 2ioiA1 MET 1120 HG2 0.04 0.04 -0.01 -0.04 2.63 2.67 2ioiA1 MET 1120 HG3 0.04 0.03 0.03 -0.04 2.56 2.62 2ioiA1 MET 1120 HE3 0.05 -0.01 0.02 -0.04 2.10 2.13 2ioiA1 CYS 1121 H 0.07 0.10 -0.04 -0.55 8.50 8.07 2ioiA1 CYS 1121 HA 0.12 0.23 0.80 -0.75 4.58 4.97 2ioiA1 CYS 1121 HB2 0.12 0.11 -0.16 -0.04 2.97 3.00 2ioiA1 CYS 1121 HB3 0.10 -0.07 0.06 -0.04 2.97 3.03 2ioiA1 THR 1122 H 0.15 0.76 0.25 -0.55 8.28 8.89 2ioiA1 THR 1122 HA 0.11 0.08 0.73 -0.75 4.39 4.55 2ioiA1 THR 1122 HB 0.05 -0.09 -0.22 -0.04 4.32 4.02 2ioiA1 THR 1122 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 2ioiA1 TYR 1123 H 0.18 0.20 0.15 -0.55 8.29 8.27 2ioiA1 TYR 1123 HA -0.05 0.16 0.95 -0.75 4.56 4.85 2ioiA1 TYR 1123 HB2 -0.24 -0.02 -0.03 -0.04 3.06 2.73 2ioiA1 TYR 1123 HB3 -0.05 0.10 0.07 -0.04 2.98 3.06 2ioiA1 TYR 1123 HD2 -0.42 0.00 -0.28 -0.04 7.15 6.40 2ioiA1 TYR 1123 HE2 -0.30 0.01 -0.24 -0.04 6.85 6.28 2ioiA1 SER 1124 H -0.50 0.74 0.26 -0.55 8.46 8.42 2ioiA1 SER 1124 HA -0.24 0.25 0.93 -0.75 4.49 4.68 2ioiA1 SER 1124 HB2 -0.02 0.05 -0.01 -0.04 3.95 3.93 2ioiA1 SER 1124 HB3 -0.02 0.04 0.18 -0.04 3.93 4.09 2ioiA1 PRO 1125 HA -0.23 0.07 0.55 -0.51 4.44 4.32 2ioiA1 PRO 1125 HB2 -0.05 0.05 0.09 -0.04 2.28 2.33 2ioiA1 PRO 1125 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2ioiA1 PRO 1125 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 2ioiA1 PRO 1125 HG3 0.09 0.04 0.06 -0.04 2.03 2.17 2ioiA1 PRO 1125 HD2 -0.12 0.08 0.27 -0.04 3.68 3.87 2ioiA1 PRO 1125 HD3 -0.16 0.42 0.20 -0.04 3.65 4.07 2ioiA1 PRO 1126 HA -0.04 0.09 0.36 -0.51 4.44 4.33 2ioiA1 PRO 1126 HB2 -0.04 0.10 -0.10 -0.04 2.28 2.20 2ioiA1 PRO 1126 HB3 -0.04 0.02 0.09 -0.04 2.02 2.06 2ioiA1 PRO 1126 HG2 -0.06 0.06 0.02 -0.04 2.03 2.00 2ioiA1 PRO 1126 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 2ioiA1 PRO 1126 HD2 -0.13 0.01 -0.00 -0.04 3.68 3.52 2ioiA1 PRO 1126 HD3 -0.08 0.12 0.15 -0.04 3.65 3.80 2ioiA1 LEU 1127 H -0.12 0.07 -0.42 -0.55 8.37 7.36 2ioiA1 LEU 1127 HA -0.02 0.21 0.73 -0.75 4.35 4.51 2ioiA1 LEU 1127 HB2 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2ioiA1 LEU 1127 HB3 0.01 0.01 0.03 -0.04 1.64 1.64 2ioiA1 LEU 1127 HG -0.01 -0.09 -0.17 -0.04 1.64 1.33 2ioiA1 LEU 1127 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.86 2ioiA1 LEU 1127 HD23 0.02 0.06 -0.12 -0.04 0.89 0.81 2ioiA1 ASN 1128 H -0.15 0.37 -0.22 -0.55 8.53 7.98 2ioiA1 ASN 1128 HA -0.08 0.02 0.36 -0.75 4.76 4.31 2ioiA1 ASN 1128 HB2 0.07 0.03 0.09 -0.04 2.88 3.03 2ioiA1 ASN 1128 HB3 0.05 0.09 0.22 -0.04 2.79 3.12 2ioiA1 ASN 1128 HD21 0.21 0.48 0.32 -0.04 7.03 7.99 2ioiA1 ASN 1128 HD22 0.11 -0.02 0.13 -0.04 7.74 7.92 2ioiA1 LYS 1129 H -0.39 0.31 0.01 -0.55 8.42 7.80 2ioiA1 LYS 1129 HA -0.02 0.22 0.99 -0.75 4.32 4.76 2ioiA1 LYS 1129 HB2 -0.09 0.18 -0.33 -0.04 1.87 1.60 2ioiA1 LYS 1129 HB3 -0.05 -0.11 -0.08 -0.04 1.79 1.50 2ioiA1 LYS 1129 HG2 -0.97 -0.03 -0.48 -0.04 1.46 -0.06 2ioiA1 LYS 1129 HG3 -0.29 -0.01 -0.34 -0.04 1.46 0.78 2ioiA1 LYS 1129 HD2 -0.14 0.05 -0.13 -0.04 1.69 1.43 2ioiA1 LYS 1129 HD3 -0.10 -0.01 -0.16 -0.04 1.68 1.36 2ioiA1 LYS 1129 HE2 -0.72 -0.05 -0.19 -0.04 2.99 1.99 2ioiA1 LYS 1129 HE3 -0.41 -0.01 -0.38 -0.04 2.99 2.14 2ioiA1 LEU 1130 H 0.04 0.85 0.28 -0.55 8.37 8.98 2ioiA1 LEU 1130 HA 0.06 0.11 0.90 -0.75 4.35 4.66 2ioiA1 LEU 1130 HB2 -0.07 -0.00 -0.03 -0.04 1.64 1.49 2ioiA1 LEU 1130 HB3 0.17 0.03 0.12 -0.04 1.64 1.92 2ioiA1 LEU 1130 HG 0.07 -0.02 -0.44 -0.04 1.64 1.22 2ioiA1 LEU 1130 HD13 0.11 0.01 -0.23 -0.04 0.93 0.78 2ioiA1 LEU 1130 HD23 0.25 -0.00 -0.16 -0.04 0.89 0.93 2ioiA1 PHE 1131 H 0.28 0.76 0.33 -0.55 8.34 9.16 2ioiA1 PHE 1131 HA -0.01 0.24 1.14 -0.75 4.62 5.23 2ioiA1 PHE 1131 HB2 -0.01 0.03 0.15 -0.04 3.15 3.29 2ioiA1 PHE 1131 HB3 -0.00 -0.11 0.01 -0.04 3.06 2.91 2ioiA1 PHE 1131 HD2 -0.04 0.05 -0.07 -0.04 7.28 7.18 2ioiA1 PHE 1131 HE2 -0.06 0.00 -0.17 -0.04 7.38 7.11 2ioiA1 PHE 1131 HZ -0.05 0.04 -0.14 -0.04 7.32 7.14 2ioiA1 CYS 1132 H 0.05 0.61 0.40 -0.55 8.50 9.02 2ioiA1 CYS 1132 HA 0.11 0.19 0.90 -0.75 4.58 5.04 2ioiA1 CYS 1132 HB2 0.14 0.14 0.11 -0.04 2.97 3.32 2ioiA1 CYS 1132 HB3 0.12 -0.04 -0.33 -0.04 2.97 2.69 2ioiA1 GLN 1133 H 0.09 0.56 0.33 -0.55 8.47 8.90 2ioiA1 GLN 1133 HA 0.07 0.25 0.76 -0.75 4.36 4.68 2ioiA1 GLN 1133 HB2 0.07 0.03 0.18 -0.04 2.15 2.39 2ioiA1 GLN 1133 HB3 0.06 -0.02 0.09 -0.04 2.02 2.11 2ioiA1 GLN 1133 HG2 0.05 0.06 0.14 -0.04 2.40 2.61 2ioiA1 GLN 1133 HG3 0.06 -0.06 0.05 -0.04 2.39 2.40 2ioiA1 GLN 1133 HE21 0.04 -0.05 0.01 -0.04 6.97 6.92 2ioiA1 GLN 1133 HE22 0.04 0.04 0.09 -0.04 7.69 7.82 2ioiA1 LEU 1134 H 0.06 0.08 0.08 -0.55 8.37 8.05 2ioiA1 LEU 1134 HA 0.07 0.08 0.25 -0.75 4.35 3.99 2ioiA1 LEU 1134 HB2 0.03 -0.10 -0.04 -0.04 1.64 1.49 2ioiA1 LEU 1134 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 2ioiA1 LEU 1134 HG -0.01 0.10 -0.36 -0.04 1.64 1.33 2ioiA1 LEU 1134 HD13 -0.11 0.04 -0.33 -0.04 0.93 0.49 2ioiA1 LEU 1134 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.75 2ioiA1 ALA 1135 H 0.09 0.63 0.32 -0.55 8.40 8.88 2ioiA1 ALA 1135 HA 0.07 -0.02 0.19 -0.75 4.34 3.83 2ioiA1 ALA 1135 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 2ioiA1 LYS 1136 H 0.10 0.43 -0.43 -0.55 8.42 7.97 2ioiA1 LYS 1136 HA 0.07 0.07 0.74 -0.75 4.32 4.45 2ioiA1 LYS 1136 HB2 0.10 0.03 0.04 -0.04 1.87 2.00 2ioiA1 LYS 1136 HB3 0.08 -0.03 0.02 -0.04 1.79 1.82 2ioiA1 LYS 1136 HG2 0.06 0.12 -0.29 -0.04 1.46 1.31 2ioiA1 LYS 1136 HG3 0.07 -0.13 -0.14 -0.04 1.46 1.22 2ioiA1 LYS 1136 HD2 0.06 -0.04 0.04 -0.04 1.69 1.70 2ioiA1 LYS 1136 HD3 0.06 -0.02 0.01 -0.04 1.68 1.68 2ioiA1 LYS 1136 HE2 0.04 0.09 -0.07 -0.04 2.99 3.01 2ioiA1 LYS 1136 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 2ioiA1 THR 1137 H 0.08 0.07 0.10 -0.55 8.28 7.97 2ioiA1 THR 1137 HA 0.13 0.18 0.29 -0.75 4.39 4.24 2ioiA1 THR 1137 HB 0.07 -0.04 0.07 -0.04 4.32 4.37 2ioiA1 THR 1137 HG23 0.19 -0.02 -0.31 -0.04 1.22 1.03 2ioiA1 CYS 1138 H 0.20 0.59 0.25 -0.55 8.50 8.99 2ioiA1 CYS 1138 HA 0.16 0.14 0.77 -0.75 4.58 4.90 2ioiA1 CYS 1138 HB2 0.34 -0.05 0.12 -0.04 2.97 3.34 2ioiA1 CYS 1138 HB3 0.24 -0.02 -0.05 -0.04 2.97 3.09 2ioiA1 PRO 1139 HA -0.31 0.18 0.69 -0.51 4.44 4.49 2ioiA1 PRO 1139 HB2 -0.13 0.01 -0.05 -0.04 2.28 2.06 2ioiA1 PRO 1139 HB3 -0.11 0.01 -0.02 -0.04 2.02 1.86 2ioiA1 PRO 1139 HG2 0.03 -0.05 0.13 -0.04 2.03 2.10 2ioiA1 PRO 1139 HG3 0.08 0.03 0.03 -0.04 2.03 2.13 2ioiA1 PRO 1139 HD2 0.11 0.07 0.17 -0.04 3.68 3.99 2ioiA1 PRO 1139 HD3 0.14 0.19 0.01 -0.04 3.65 3.94 2ioiA1 VAL 1140 H -0.16 0.76 0.40 -0.55 8.24 8.69 2ioiA1 VAL 1140 HA -0.38 0.16 0.98 -0.75 4.13 4.13 2ioiA1 VAL 1140 HB 0.15 0.01 0.11 -0.04 2.12 2.35 2ioiA1 VAL 1140 HG13 -0.23 0.00 -0.15 -0.04 0.97 0.55 2ioiA1 VAL 1140 HG23 0.19 0.01 -0.20 -0.04 0.95 0.91 2ioiA1 GLN 1141 H -0.49 0.74 0.35 -0.55 8.47 8.53 2ioiA1 GLN 1141 HA -0.13 0.26 0.88 -0.75 4.36 4.61 2ioiA1 GLN 1141 HB2 -0.00 -0.11 0.03 -0.04 2.15 2.03 2ioiA1 GLN 1141 HB3 -0.36 0.02 -0.10 -0.04 2.02 1.53 2ioiA1 GLN 1141 HG2 -0.51 0.00 -0.24 -0.04 2.40 1.61 2ioiA1 GLN 1141 HG3 -0.30 0.02 -0.24 -0.04 2.39 1.83 2ioiA1 GLN 1141 HE21 -0.48 -0.01 -0.16 -0.04 6.97 6.29 2ioiA1 GLN 1141 HE22 -0.67 0.01 -0.16 -0.04 7.69 6.82 2ioiA1 LEU 1142 H -0.08 0.77 0.39 -0.55 8.37 8.90 2ioiA1 LEU 1142 HA -0.09 0.20 0.99 -0.75 4.35 4.69 2ioiA1 LEU 1142 HB2 0.15 -0.06 0.13 -0.04 1.64 1.81 2ioiA1 LEU 1142 HB3 0.34 0.02 -0.01 -0.04 1.64 1.94 2ioiA1 LEU 1142 HG 0.05 0.09 -0.07 -0.04 1.64 1.67 2ioiA1 LEU 1142 HD13 0.27 -0.00 -0.12 -0.04 0.93 1.03 2ioiA1 LEU 1142 HD23 0.20 -0.01 -0.29 -0.04 0.89 0.75 2ioiA1 TRP 1143 H -0.14 0.78 0.35 -0.55 7.97 8.41 2ioiA1 TRP 1143 HA -0.08 0.17 1.05 -0.75 4.62 5.01 2ioiA1 TRP 1143 HB2 -1.36 0.06 0.06 -0.04 3.23 1.95 2ioiA1 TRP 1143 HB3 -0.33 0.04 -0.01 -0.04 3.23 2.89 2ioiA1 TRP 1143 HD1 -0.33 0.08 -0.38 -0.04 7.22 6.54 2ioiA1 TRP 1143 HE1 -0.31 -0.10 -0.19 -0.04 10.20 9.56 2ioiA1 TRP 1143 HE3 0.04 0.10 -0.03 -0.04 7.59 7.65 2ioiA1 TRP 1143 HZ2 -0.17 -0.04 -0.12 -0.04 7.44 7.06 2ioiA1 TRP 1143 HZ3 0.08 -0.01 -0.06 -0.04 7.13 7.10 2ioiA1 TRP 1143 HH2 0.10 -0.04 -0.08 -0.04 7.19 7.13 2ioiA1 VAL 1144 H 0.14 0.30 0.22 -0.55 8.24 8.35 2ioiA1 VAL 1144 HA 0.18 0.33 0.66 -0.75 4.13 4.55 2ioiA1 VAL 1144 HB 0.14 0.18 0.11 -0.04 2.12 2.51 2ioiA1 VAL 1144 HG13 0.15 -0.05 -0.26 -0.04 0.97 0.76 2ioiA1 VAL 1144 HG23 0.13 -0.04 -0.17 -0.04 0.95 0.83 2ioiA1 SER 1145 H 0.16 0.65 0.23 -0.55 8.46 8.95 2ioiA1 SER 1145 HA 0.14 0.14 0.79 -0.75 4.49 4.80 2ioiA1 SER 1145 HB2 0.08 -0.05 0.05 -0.04 3.95 4.00 2ioiA1 SER 1145 HB3 0.12 0.00 0.01 -0.04 3.93 4.02 2ioiA1 ALA 1146 H 0.16 0.34 0.11 -0.55 8.40 8.46 2ioiA1 ALA 1146 HA 0.10 0.11 0.58 -0.75 4.34 4.37 2ioiA1 ALA 1146 HB3 0.15 0.01 -0.02 -0.04 1.41 1.50 2ioiA1 THR 1147 H 0.09 0.10 0.07 -0.55 8.28 7.99 2ioiA1 THR 1147 HA 0.04 0.13 0.33 -0.75 4.39 4.14 2ioiA1 THR 1147 HB 0.04 -0.06 0.10 -0.04 4.32 4.36 2ioiA1 THR 1147 HG23 0.07 0.06 -0.07 -0.04 1.22 1.24 2ioiA1 PRO 1148 HA -1.22 0.05 0.49 -0.51 4.44 3.25 2ioiA1 PRO 1148 HB2 -0.44 0.07 -0.11 -0.04 2.28 1.76 2ioiA1 PRO 1148 HB3 -0.70 -0.04 0.04 -0.04 2.02 1.28 2ioiA1 PRO 1148 HG2 -1.28 0.01 -0.04 -0.04 2.03 0.67 2ioiA1 PRO 1148 HG3 -0.60 0.03 0.02 -0.04 2.03 1.44 2ioiA1 PRO 1148 HD2 -0.08 0.06 0.10 -0.04 3.68 3.72 2ioiA1 PRO 1148 HD3 -0.16 0.31 0.24 -0.04 3.65 4.00 2ioiA1 PRO 1149 HA -0.05 0.04 0.37 -0.51 4.44 4.29 2ioiA1 PRO 1149 HB2 -0.06 0.05 -0.00 -0.04 2.28 2.22 2ioiA1 PRO 1149 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.07 2ioiA1 PRO 1149 HG2 -0.03 -0.02 0.06 -0.04 2.03 2.00 2ioiA1 PRO 1149 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 2ioiA1 PRO 1149 HD2 -0.37 0.06 0.13 -0.04 3.68 3.45 2ioiA1 PRO 1149 HD3 -0.73 0.13 0.19 -0.04 3.65 3.19 2ioiA1 ALA 1150 H -0.02 0.05 0.16 -0.55 8.40 8.04 2ioiA1 ALA 1150 HA -0.01 0.10 0.49 -0.75 4.34 4.16 2ioiA1 ALA 1150 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 2ioiA1 GLY 1151 H -0.02 0.17 0.20 -0.55 8.43 8.23 2ioiA1 GLY 1151 HA2 -0.04 0.04 0.35 -0.51 4.01 3.85 2ioiA1 GLY 1151 HA3 -0.03 0.02 0.46 -0.51 4.01 3.95 2ioiA1 SER 1152 H -0.02 0.21 -0.18 -0.55 8.46 7.93 2ioiA1 SER 1152 HA -0.06 0.01 0.54 -0.75 4.49 4.23 2ioiA1 SER 1152 HB2 -0.09 -0.02 0.00 -0.04 3.95 3.81 2ioiA1 SER 1152 HB3 -0.18 0.04 0.11 -0.04 3.93 3.86 2ioiA1 ARG 1153 H -0.06 0.74 0.38 -0.55 8.46 8.96 2ioiA1 ARG 1153 HA 0.02 0.09 0.95 -0.75 4.34 4.64 2ioiA1 ARG 1153 HB2 -0.03 -0.02 -0.07 -0.04 1.90 1.74 2ioiA1 ARG 1153 HB3 -0.01 -0.01 -0.09 -0.04 1.80 1.65 2ioiA1 ARG 1153 HG2 -0.02 -0.02 -0.21 -0.04 1.67 1.39 2ioiA1 ARG 1153 HG3 -0.02 0.10 -0.77 -0.04 1.67 0.94 2ioiA1 ARG 1153 HD2 -0.02 0.01 -0.10 -0.04 3.22 3.06 2ioiA1 ARG 1153 HD3 -0.02 0.04 -0.18 -0.04 3.22 3.02 2ioiA1 VAL 1154 H 0.03 0.76 0.27 -0.55 8.24 8.75 2ioiA1 VAL 1154 HA -0.00 0.33 1.17 -0.75 4.13 4.87 2ioiA1 VAL 1154 HB 0.10 -0.02 0.06 -0.04 2.12 2.22 2ioiA1 VAL 1154 HG13 0.20 -0.00 -0.21 -0.04 0.97 0.91 2ioiA1 VAL 1154 HG23 0.17 -0.01 -0.25 -0.04 0.95 0.81 2ioiA1 ARG 1155 H 0.03 0.67 0.35 -0.55 8.46 8.96 2ioiA1 ARG 1155 HA 0.04 0.28 1.08 -0.75 4.34 4.99 2ioiA1 ARG 1155 HB2 0.01 -0.02 -0.08 -0.04 1.90 1.76 2ioiA1 ARG 1155 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 2ioiA1 ARG 1155 HG2 0.01 0.05 -0.36 -0.04 1.67 1.33 2ioiA1 ARG 1155 HG3 0.01 -0.03 -0.15 -0.04 1.67 1.47 2ioiA1 ARG 1155 HD2 0.00 -0.02 -0.16 -0.04 3.22 3.00 2ioiA1 ARG 1155 HD3 0.00 -0.00 -0.18 -0.04 3.22 3.00 2ioiA1 ALA 1156 H 0.04 0.63 0.39 -0.55 8.40 8.92 2ioiA1 ALA 1156 HA -0.03 0.40 1.19 -0.75 4.34 5.15 2ioiA1 ALA 1156 HB3 -0.22 -0.03 -0.01 -0.04 1.41 1.11 2ioiA1 MET 1157 H -0.07 0.60 0.34 -0.55 8.47 8.79 2ioiA1 MET 1157 HA -0.03 0.10 0.85 -0.75 4.52 4.69 2ioiA1 MET 1157 HB2 -0.02 -0.04 -0.13 -0.04 2.15 1.92 2ioiA1 MET 1157 HB3 -0.03 -0.03 0.04 -0.04 2.03 1.96 2ioiA1 MET 1157 HG2 -0.06 0.13 -0.18 -0.04 2.63 2.48 2ioiA1 MET 1157 HG3 -0.03 0.31 0.17 -0.04 2.56 2.97 2ioiA1 MET 1157 HE3 -0.01 -0.01 -0.18 -0.04 2.10 1.86 2ioiA1 ALA 1158 H -0.06 0.17 0.24 -0.55 8.40 8.21 2ioiA1 ALA 1158 HA -0.11 0.36 1.09 -0.75 4.34 4.92 2ioiA1 ALA 1158 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.32 2ioiA1 ILE 1159 H -0.14 0.63 0.41 -0.55 8.25 8.60 2ioiA1 ILE 1159 HA -0.19 0.18 0.79 -0.75 4.18 4.20 2ioiA1 ILE 1159 HB -0.04 0.13 0.15 -0.04 1.89 2.09 2ioiA1 ILE 1159 HG12 -0.07 -0.03 -0.01 -0.04 1.49 1.34 2ioiA1 ILE 1159 HG13 -0.04 -0.02 -0.37 -0.04 1.21 0.74 2ioiA1 ILE 1159 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2ioiA1 ILE 1159 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.75 2ioiA1 TYR 1160 H -0.15 0.27 0.11 -0.55 8.29 7.98 2ioiA1 TYR 1160 HA -0.00 0.13 0.78 -0.75 4.56 4.72 2ioiA1 TYR 1160 HB2 0.07 0.08 -0.34 -0.04 3.06 2.83 2ioiA1 TYR 1160 HB3 0.09 -0.11 -0.06 -0.04 2.98 2.85 2ioiA1 TYR 1160 HD2 0.00 0.20 -0.04 -0.04 7.15 7.28 2ioiA1 TYR 1160 HE2 -0.03 0.04 -0.14 -0.04 6.85 6.69 2ioiA1 LYS 1161 H 0.14 0.56 0.24 -0.55 8.42 8.80 2ioiA1 LYS 1161 HA 0.03 0.10 0.30 -0.75 4.32 4.00 2ioiA1 LYS 1161 HB2 0.02 -0.02 -0.19 -0.04 1.87 1.64 2ioiA1 LYS 1161 HB3 0.06 -0.03 0.03 -0.04 1.79 1.81 2ioiA1 LYS 1161 HG2 0.03 -0.04 -0.21 -0.04 1.46 1.19 2ioiA1 LYS 1161 HG3 0.01 0.05 -0.06 -0.04 1.46 1.42 2ioiA1 LYS 1161 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2ioiA1 LYS 1161 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 2ioiA1 LYS 1161 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 2ioiA1 LYS 1161 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 2ioiA1 LYS 1162 H 0.14 0.10 -0.04 -0.55 8.42 8.07 2ioiA1 LYS 1162 HA 0.03 0.11 0.38 -0.75 4.32 4.09 2ioiA1 LYS 1162 HB2 0.10 0.08 0.12 -0.04 1.87 2.13 2ioiA1 LYS 1162 HB3 0.12 -0.06 0.05 -0.04 1.79 1.86 2ioiA1 LYS 1162 HG2 -0.07 -0.20 -0.00 -0.04 1.46 1.14 2ioiA1 LYS 1162 HG3 0.00 0.06 0.07 -0.04 1.46 1.56 2ioiA1 LYS 1162 HD2 0.04 0.07 0.03 -0.04 1.69 1.78 2ioiA1 LYS 1162 HD3 0.03 0.02 -0.00 -0.04 1.68 1.68 2ioiA1 LYS 1162 HE2 -0.09 -0.02 0.00 -0.04 2.99 2.84 2ioiA1 LYS 1162 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 2ioiA1 SER 1163 H -0.02 0.16 0.19 -0.55 8.46 8.25 2ioiA1 SER 1163 HA -0.00 0.15 0.29 -0.75 4.49 4.18 2ioiA1 SER 1163 HB2 -0.01 0.06 0.16 -0.04 3.95 4.12 2ioiA1 SER 1163 HB3 -0.04 -0.05 0.12 -0.04 3.93 3.92 2ioiA1 GLN 1164 H -0.16 0.06 -0.19 -0.55 8.47 7.63 2ioiA1 GLN 1164 HA -0.12 0.12 0.45 -0.75 4.36 4.05 2ioiA1 GLN 1164 HB2 -0.23 0.03 0.10 -0.04 2.15 2.01 2ioiA1 GLN 1164 HB3 -0.18 -0.03 0.08 -0.04 2.02 1.85 2ioiA1 GLN 1164 HG2 -0.57 -0.10 -0.06 -0.04 2.40 1.64 2ioiA1 GLN 1164 HG3 -1.51 0.07 -0.30 -0.04 2.39 0.61 2ioiA1 GLN 1164 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 2ioiA1 GLN 1164 HE22 -0.10 0.03 -0.06 -0.04 7.69 7.52 2ioiA1 HIS 1165 H -0.12 0.45 -0.38 -0.55 8.41 7.82 2ioiA1 HIS 1165 HA -0.05 0.20 0.96 -0.75 4.63 4.99 2ioiA1 HIS 1165 HB2 -0.05 0.00 -0.01 -0.04 3.26 3.16 2ioiA1 HIS 1165 HB3 -0.38 0.02 0.11 -0.04 3.20 2.91 2ioiA1 HIS 1165 HD2 -0.12 0.06 -0.07 -0.04 6.97 6.80 2ioiA1 HIS 1165 HE1 -0.06 0.00 -0.03 -0.04 7.75 7.62 2ioiA1 MET 1166 H 0.05 0.32 -0.19 -0.55 8.47 8.09 2ioiA1 MET 1166 HA 0.17 0.05 0.17 -0.75 4.52 4.16 2ioiA1 MET 1166 HB2 0.05 0.06 -0.07 -0.04 2.15 2.15 2ioiA1 MET 1166 HB3 0.04 -0.03 0.03 -0.04 2.03 2.02 2ioiA1 MET 1166 HG2 0.03 -0.07 -0.03 -0.04 2.63 2.53 2ioiA1 MET 1166 HG3 0.04 0.18 0.06 -0.04 2.56 2.80 2ioiA1 MET 1166 HE3 0.02 0.00 -0.07 -0.04 2.10 2.01 2ioiA1 THR 1167 H 0.06 0.10 -0.36 -0.55 8.28 7.53 2ioiA1 THR 1167 HA 0.05 0.13 0.57 -0.75 4.39 4.38 2ioiA1 THR 1167 HB 0.04 -0.02 0.10 -0.04 4.32 4.40 2ioiA1 THR 1167 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.18 2ioiA1 GLU 1168 H 0.16 0.44 -0.29 -0.55 8.60 8.36 2ioiA1 GLU 1168 HA 0.08 0.02 0.57 -0.75 4.29 4.21 2ioiA1 GLU 1168 HB2 0.09 -0.07 0.06 -0.04 2.09 2.13 2ioiA1 GLU 1168 HB3 0.24 0.09 0.11 -0.04 1.99 2.38 2ioiA1 GLU 1168 HG2 0.18 0.22 -0.23 -0.04 2.34 2.47 2ioiA1 GLU 1168 HG3 0.07 -0.07 0.03 -0.04 2.34 2.33 2ioiA1 VAL 1169 H 0.04 0.10 0.16 -0.55 8.24 8.00 2ioiA1 VAL 1169 HA -0.04 0.04 0.57 -0.75 4.13 3.94 2ioiA1 VAL 1169 HB -0.04 -0.05 0.09 -0.04 2.12 2.08 2ioiA1 VAL 1169 HG13 -0.28 0.00 -0.11 -0.04 0.97 0.54 2ioiA1 VAL 1169 HG23 0.02 0.00 -0.00 -0.04 0.95 0.93 2ioiA1 VAL 1170 H -0.16 0.18 0.24 -0.55 8.24 7.94 2ioiA1 VAL 1170 HA -0.10 0.11 0.70 -0.75 4.13 4.08 2ioiA1 VAL 1170 HB -0.22 0.02 0.10 -0.04 2.12 1.97 2ioiA1 VAL 1170 HG13 -0.18 -0.03 -0.19 -0.04 0.97 0.53 2ioiA1 VAL 1170 HG23 -0.91 0.02 -0.18 -0.04 0.95 -0.15 2ioiA1 ARG 1171 H 0.04 0.25 0.15 -0.55 8.46 8.35 2ioiA1 ARG 1171 HA 0.05 0.09 0.84 -0.75 4.34 4.58 2ioiA1 ARG 1171 HB2 0.13 0.03 0.17 -0.04 1.90 2.19 2ioiA1 ARG 1171 HB3 -0.08 0.01 -0.20 -0.04 1.80 1.49 2ioiA1 ARG 1171 HG2 0.04 0.03 -0.06 -0.04 1.67 1.63 2ioiA1 ARG 1171 HG3 0.07 0.16 -0.15 -0.04 1.67 1.71 2ioiA1 ARG 1171 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.07 2ioiA1 ARG 1171 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 2ioiA1 ARG 1172 H 0.13 0.54 0.16 -0.55 8.46 8.73 2ioiA1 ARG 1172 HA 0.11 -0.03 0.59 -0.75 4.34 4.25 2ioiA1 ARG 1172 HB2 0.11 0.07 -0.01 -0.04 1.90 2.02 2ioiA1 ARG 1172 HB3 0.14 -0.11 -0.00 -0.04 1.80 1.78 2ioiA1 ARG 1172 HG2 0.08 -0.16 -0.28 -0.04 1.67 1.27 2ioiA1 ARG 1172 HG3 0.11 0.02 -0.58 -0.04 1.67 1.17 2ioiA1 ARG 1172 HD2 0.06 0.26 -0.38 -0.04 3.22 3.12 2ioiA1 ARG 1172 HD3 0.07 0.29 -0.12 -0.04 3.22 3.42 2ioiA1 CYS 1173 H 0.16 -0.02 0.13 -0.55 8.50 8.22 2ioiA1 CYS 1173 HA 0.08 0.42 0.27 -0.75 4.58 4.60 2ioiA1 CYS 1173 HB2 0.08 0.18 0.02 -0.04 2.97 3.21 2ioiA1 CYS 1173 HB3 0.11 -0.06 -0.10 -0.04 2.97 2.88 2ioiA1 PRO 1174 HA 0.05 0.12 0.39 -0.51 4.44 4.48 2ioiA1 PRO 1174 HB2 0.04 -0.01 0.05 -0.04 2.28 2.31 2ioiA1 PRO 1174 HB3 0.03 0.05 0.08 -0.04 2.02 2.15 2ioiA1 PRO 1174 HG2 0.03 0.02 0.11 -0.04 2.03 2.16 2ioiA1 PRO 1174 HG3 0.04 0.12 0.11 -0.04 2.03 2.25 2ioiA1 PRO 1174 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 2ioiA1 PRO 1174 HD3 0.05 0.43 0.19 -0.04 3.65 4.28 2ioiA1 HIS 1175 H 0.11 0.12 -0.20 -0.55 8.41 7.89 2ioiA1 HIS 1175 HA -0.04 0.12 0.36 -0.75 4.63 4.31 2ioiA1 HIS 1175 HB2 -0.08 0.03 0.06 -0.04 3.26 3.23 2ioiA1 HIS 1175 HB3 -0.16 -0.07 0.08 -0.04 3.20 3.00 2ioiA1 HIS 1175 HD2 -0.90 -0.06 -0.12 -0.04 6.97 5.85 2ioiA1 HIS 1175 HE1 -0.05 0.02 -0.03 -0.04 7.75 7.65 2ioiA1 HIS 1176 H 0.04 0.02 -0.24 -0.55 8.41 7.68 2ioiA1 HIS 1176 HA -0.20 0.09 0.48 -0.75 4.63 4.25 2ioiA1 HIS 1176 HB2 0.05 -0.10 0.12 -0.04 3.26 3.29 2ioiA1 HIS 1176 HB3 0.02 0.17 0.03 -0.04 3.20 3.37 2ioiA1 HIS 1176 HD2 -0.03 0.05 0.02 -0.04 6.97 6.97 2ioiA1 HIS 1176 HE1 0.12 -0.10 0.04 -0.04 7.75 7.76 2ioiA1 GLU 1177 H 0.08 0.63 -0.20 -0.55 8.60 8.56 2ioiA1 GLU 1177 HA 0.05 0.26 0.41 -0.75 4.29 4.25 2ioiA1 GLU 1177 HB2 0.07 0.01 -0.06 -0.04 2.09 2.07 2ioiA1 GLU 1177 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 2ioiA1 GLU 1177 HG2 0.02 -0.00 -0.37 -0.04 2.34 1.94 2ioiA1 GLU 1177 HG3 0.03 -0.09 -0.23 -0.04 2.34 2.01 2ioiA1 ARG 1178 H -0.04 0.36 -0.51 -0.55 8.46 7.71 2ioiA1 ARG 1178 HA -0.02 0.08 0.60 -0.75 4.34 4.25 2ioiA1 ARG 1178 HB2 -0.04 0.08 0.05 -0.04 1.90 1.95 2ioiA1 ARG 1178 HB3 -0.02 -0.07 0.14 -0.04 1.80 1.81 2ioiA1 ARG 1178 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 2ioiA1 ARG 1178 HG3 0.01 0.20 0.02 -0.04 1.67 1.86 2ioiA1 ARG 1178 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2ioiA1 ARG 1178 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2ioiA1 CYS 1179 H -0.06 0.50 -0.31 -0.55 8.50 8.08 2ioiA1 CYS 1179 HA -0.08 0.12 0.48 -0.75 4.58 4.34 2ioiA1 CYS 1179 HB2 -0.09 -0.06 0.13 -0.04 2.97 2.91 2ioiA1 CYS 1179 HB3 -0.27 0.11 0.13 -0.04 2.97 2.90 2ioiA1 SER 1180 H -0.02 0.14 -0.38 -0.55 8.46 7.65 2ioiA1 SER 1180 HA -0.02 -0.02 0.28 -0.75 4.49 3.98 2ioiA1 SER 1180 HB2 -0.01 0.25 0.00 -0.04 3.95 4.16 2ioiA1 SER 1180 HB3 -0.01 -0.06 0.21 -0.04 3.93 4.02 2ioiA1 ASP 1181 H -0.01 0.11 -0.19 -0.55 8.40 7.76 2ioiA1 ASP 1181 HA -0.01 0.26 0.84 -0.75 4.63 4.97 2ioiA1 ASP 1181 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.80 2ioiA1 ASP 1181 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 2ioiA1 GLY 1182 H -0.03 0.04 -0.40 -0.55 8.43 7.50 2ioiA1 GLY 1182 HA2 -0.06 0.09 0.35 -0.51 4.01 3.88 2ioiA1 GLY 1182 HA3 -0.06 0.00 0.27 -0.51 4.01 3.71 2ioiA1 ASP 1183 H -0.08 0.05 0.21 -0.55 8.40 8.03 2ioiA1 ASP 1183 HA -0.03 0.26 0.75 -0.75 4.63 4.86 2ioiA1 ASP 1183 HB2 -0.03 0.04 0.18 -0.04 2.71 2.86 2ioiA1 ASP 1183 HB3 -0.03 0.10 0.07 -0.04 2.70 2.80 2ioiA1 GLY 1184 H -0.07 0.05 -0.09 -0.55 8.43 7.78 2ioiA1 GLY 1184 HA2 -0.05 0.03 0.24 -0.51 4.01 3.72 2ioiA1 GLY 1184 HA3 -0.04 0.19 0.61 -0.51 4.01 4.26 2ioiA1 LEU 1185 H -0.11 -0.20 -0.15 -0.55 8.37 7.37 2ioiA1 LEU 1185 HA -0.05 0.28 0.94 -0.75 4.35 4.77 2ioiA1 LEU 1185 HB2 -0.00 -0.09 0.02 -0.04 1.64 1.54 2ioiA1 LEU 1185 HB3 0.10 0.07 -0.02 -0.04 1.64 1.75 2ioiA1 LEU 1185 HG -0.02 0.03 -0.27 -0.04 1.64 1.34 2ioiA1 LEU 1185 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 2ioiA1 LEU 1185 HD23 -0.00 0.06 -0.14 -0.04 0.89 0.76 2ioiA1 ALA 1186 H -0.30 -0.10 0.12 -0.55 8.40 7.57 2ioiA1 ALA 1186 HA -1.51 0.20 0.63 -0.75 4.34 2.90 2ioiA1 ALA 1186 HB3 -0.60 0.01 0.04 -0.04 1.41 0.83 2ioiA1 PRO 1187 HA -0.17 0.12 0.54 -0.51 4.44 4.42 2ioiA1 PRO 1187 HB2 -0.23 -0.11 0.04 -0.04 2.28 1.95 2ioiA1 PRO 1187 HB3 -0.12 0.05 0.10 -0.04 2.02 2.01 2ioiA1 PRO 1187 HG2 -0.36 0.05 0.05 -0.04 2.03 1.74 2ioiA1 PRO 1187 HG3 -0.21 0.10 0.08 -0.04 2.03 1.96 2ioiA1 PRO 1187 HD2 -1.10 0.05 0.22 -0.04 3.68 2.81 2ioiA1 PRO 1187 HD3 -0.60 0.28 0.35 -0.04 3.65 3.64 2ioiA1 PRO 1188 HA -0.04 0.09 0.27 -0.51 4.44 4.25 2ioiA1 PRO 1188 HB2 0.00 0.20 0.07 -0.04 2.28 2.52 2ioiA1 PRO 1188 HB3 -0.03 -0.04 0.17 -0.04 2.02 2.09 2ioiA1 PRO 1188 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 2ioiA1 PRO 1188 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 2ioiA1 PRO 1188 HD2 -0.06 0.07 0.22 -0.04 3.68 3.86 2ioiA1 PRO 1188 HD3 -0.07 0.14 0.21 -0.04 3.65 3.89 2ioiA1 GLN 1189 H 0.03 0.05 -0.37 -0.55 8.47 7.63 2ioiA1 GLN 1189 HA 0.10 0.12 0.61 -0.75 4.36 4.43 2ioiA1 GLN 1189 HB2 0.07 0.01 -0.07 -0.04 2.15 2.12 2ioiA1 GLN 1189 HB3 0.22 0.00 0.06 -0.04 2.02 2.26 2ioiA1 GLN 1189 HG2 0.10 0.03 -0.02 -0.04 2.40 2.47 2ioiA1 GLN 1189 HG3 0.07 0.02 -0.09 -0.04 2.39 2.35 2ioiA1 GLN 1189 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 2ioiA1 GLN 1189 HE22 0.05 0.02 -0.03 -0.04 7.69 7.68 2ioiA1 HIS 1190 H 0.14 0.39 -0.25 -0.55 8.41 8.15 2ioiA1 HIS 1190 HA 0.13 0.04 0.53 -0.75 4.63 4.58 2ioiA1 HIS 1190 HB2 -0.08 0.14 0.04 -0.04 3.26 3.32 2ioiA1 HIS 1190 HB3 0.09 0.07 -0.14 -0.04 3.20 3.17 2ioiA1 HIS 1190 HD2 0.28 0.07 0.00 -0.04 6.97 7.28 2ioiA1 HIS 1190 HE1 -0.32 -0.01 -0.11 -0.04 7.75 7.27 2ioiA1 LEU 1191 H 0.14 0.17 0.16 -0.55 8.37 8.29 2ioiA1 LEU 1191 HA 0.09 0.06 0.31 -0.75 4.35 4.06 2ioiA1 LEU 1191 HB2 0.08 0.03 -0.13 -0.04 1.64 1.58 2ioiA1 LEU 1191 HB3 0.07 0.01 0.04 -0.04 1.64 1.72 2ioiA1 LEU 1191 HG 0.19 -0.02 -0.32 -0.04 1.64 1.44 2ioiA1 LEU 1191 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 2ioiA1 LEU 1191 HD23 0.11 0.02 -0.14 -0.04 0.89 0.83 2ioiA1 ILE 1192 H 0.09 0.07 -0.04 -0.55 8.25 7.82 2ioiA1 ILE 1192 HA -0.15 0.30 0.98 -0.75 4.18 4.56 2ioiA1 ILE 1192 HB -0.00 -0.02 0.00 -0.04 1.89 1.83 2ioiA1 ILE 1192 HG12 -0.29 0.03 -0.15 -0.04 1.49 1.03 2ioiA1 ILE 1192 HG13 -0.01 -0.12 -0.07 -0.04 1.21 0.97 2ioiA1 ILE 1192 HG23 -0.18 0.01 -0.24 -0.04 0.93 0.49 2ioiA1 ILE 1192 HD13 -0.10 0.01 -0.24 -0.04 0.88 0.51 2ioiA1 ARG 1193 H 0.02 0.60 0.30 -0.55 8.46 8.83 2ioiA1 ARG 1193 HA 0.38 0.15 0.84 -0.75 4.34 4.96 2ioiA1 ARG 1193 HB2 0.08 -0.03 -0.07 -0.04 1.90 1.84 2ioiA1 ARG 1193 HB3 0.14 0.05 -0.01 -0.04 1.80 1.94 2ioiA1 ARG 1193 HG2 0.05 -0.00 -0.10 -0.04 1.67 1.58 2ioiA1 ARG 1193 HG3 0.06 0.06 -0.37 -0.04 1.67 1.38 2ioiA1 ARG 1193 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 2ioiA1 ARG 1193 HD3 -0.03 -0.09 -0.03 -0.04 3.22 3.03 2ioiA1 VAL 1194 H 0.22 0.16 0.13 -0.55 8.24 8.20 2ioiA1 VAL 1194 HA 0.03 0.29 1.03 -0.75 4.13 4.73 2ioiA1 VAL 1194 HB -0.01 -0.05 0.02 -0.04 2.12 2.04 2ioiA1 VAL 1194 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.64 2ioiA1 VAL 1194 HG23 -0.04 0.00 -0.20 -0.04 0.95 0.67 2ioiA1 GLU 1195 H 0.00 0.75 0.26 -0.55 8.60 9.06 2ioiA1 GLU 1195 HA 0.00 0.19 0.97 -0.75 4.29 4.70 2ioiA1 GLU 1195 HB2 0.02 0.00 -0.17 -0.04 2.09 1.90 2ioiA1 GLU 1195 HB3 -0.03 -0.02 -0.09 -0.04 1.99 1.81 2ioiA1 GLU 1195 HG2 -0.05 -0.03 -0.02 -0.04 2.34 2.20 2ioiA1 GLU 1195 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 2ioiA1 GLY 1196 H -0.04 0.19 0.12 -0.55 8.43 8.15 2ioiA1 GLY 1196 HA2 -0.07 0.02 0.29 -0.51 4.01 3.75 2ioiA1 GLY 1196 HA3 -0.08 0.10 0.37 -0.51 4.01 3.89 2ioiA1 ASN 1197 H -0.04 0.14 -0.26 -0.55 8.53 7.82 2ioiA1 ASN 1197 HA -0.05 0.20 0.84 -0.75 4.76 4.99 2ioiA1 ASN 1197 HB2 -0.03 0.07 -0.17 -0.04 2.88 2.71 2ioiA1 ASN 1197 HB3 -0.03 0.01 -0.09 -0.04 2.79 2.64 2ioiA1 ASN 1197 HD21 0.05 0.07 -0.00 -0.04 7.03 7.11 2ioiA1 ASN 1197 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.71 2ioiA1 LEU 1198 H -0.26 0.18 0.08 -0.55 8.37 7.83 2ioiA1 LEU 1198 HA -0.23 0.13 0.56 -0.75 4.35 4.05 2ioiA1 LEU 1198 HB2 -1.15 -0.00 0.07 -0.04 1.64 0.52 2ioiA1 LEU 1198 HB3 -0.64 0.03 0.09 -0.04 1.64 1.08 2ioiA1 LEU 1198 HG -0.21 -0.03 -0.03 -0.04 1.64 1.32 2ioiA1 LEU 1198 HD13 -0.18 0.00 0.01 -0.04 0.93 0.72 2ioiA1 LEU 1198 HD23 -0.15 0.01 -0.02 -0.04 0.89 0.69 2ioiA1 TYR 1199 H -0.10 -0.02 -0.32 -0.55 8.29 7.30 2ioiA1 TYR 1199 HA -0.01 0.27 0.87 -0.75 4.56 4.94 2ioiA1 TYR 1199 HB2 -0.03 -0.01 0.14 -0.04 3.06 3.12 2ioiA1 TYR 1199 HB3 -0.02 0.03 0.11 -0.04 2.98 3.06 2ioiA1 TYR 1199 HD2 -0.03 0.05 -0.03 -0.04 7.15 7.10 2ioiA1 TYR 1199 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 2ioiA1 PRO 1200 HA -0.05 0.31 0.81 -0.51 4.44 5.00 2ioiA1 PRO 1200 HB2 -0.29 -0.02 -0.13 -0.04 2.28 1.80 2ioiA1 PRO 1200 HB3 -0.08 -0.05 -0.00 -0.04 2.02 1.85 2ioiA1 PRO 1200 HG2 0.12 0.01 0.01 -0.04 2.03 2.13 2ioiA1 PRO 1200 HG3 0.08 0.03 -0.00 -0.04 2.03 2.10 2ioiA1 PRO 1200 HD2 -0.01 0.20 -0.25 -0.04 3.68 3.58 2ioiA1 PRO 1200 HD3 -0.03 0.16 -0.29 -0.04 3.65 3.45 2ioiA1 GLU 1201 H -0.14 0.68 0.40 -0.55 8.60 9.00 2ioiA1 GLU 1201 HA 0.00 0.19 0.96 -0.75 4.29 4.69 2ioiA1 GLU 1201 HB2 -0.03 -0.07 0.15 -0.04 2.09 2.10 2ioiA1 GLU 1201 HB3 -0.00 -0.01 -0.07 -0.04 1.99 1.87 2ioiA1 GLU 1201 HG2 0.02 0.02 -0.09 -0.04 2.34 2.24 2ioiA1 GLU 1201 HG3 0.01 0.13 -0.29 -0.04 2.34 2.15 2ioiA1 TYR 1202 H 0.15 0.22 0.14 -0.55 8.29 8.25 2ioiA1 TYR 1202 HA 0.03 0.24 1.06 -0.75 4.56 5.14 2ioiA1 TYR 1202 HB2 -0.18 0.05 0.25 -0.04 3.06 3.14 2ioiA1 TYR 1202 HB3 -0.52 -0.00 0.13 -0.04 2.98 2.55 2ioiA1 TYR 1202 HD2 -0.06 0.08 -0.04 -0.04 7.15 7.09 2ioiA1 TYR 1202 HE2 -0.00 0.14 -0.01 -0.04 6.85 6.93 2ioiA1 LEU 1203 H 0.21 0.79 0.43 -0.55 8.37 9.24 2ioiA1 LEU 1203 HA 0.11 0.18 0.93 -0.75 4.35 4.82 2ioiA1 LEU 1203 HB2 0.07 -0.02 -0.08 -0.04 1.64 1.57 2ioiA1 LEU 1203 HB3 0.05 -0.02 -0.09 -0.04 1.64 1.54 2ioiA1 LEU 1203 HG 0.03 0.01 -0.58 -0.04 1.64 1.05 2ioiA1 LEU 1203 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 2ioiA1 LEU 1203 HD23 0.04 0.05 -0.17 -0.04 0.89 0.76 2ioiA1 GLU 1204 H 0.10 0.22 0.12 -0.55 8.60 8.50 2ioiA1 GLU 1204 HA 0.16 0.31 0.71 -0.75 4.29 4.72 2ioiA1 GLU 1204 HB2 0.21 -0.00 -0.12 -0.04 2.09 2.14 2ioiA1 GLU 1204 HB3 0.13 -0.04 0.07 -0.04 1.99 2.11 2ioiA1 GLU 1204 HG2 0.16 0.06 -0.28 -0.04 2.34 2.24 2ioiA1 GLU 1204 HG3 0.30 0.15 -0.13 -0.04 2.34 2.61 2ioiA1 ASP 1205 H 0.02 0.64 0.06 -0.55 8.40 8.56 2ioiA1 ASP 1205 HA -0.06 0.09 0.41 -0.75 4.63 4.31 2ioiA1 ASP 1205 HB2 -0.04 0.21 0.10 -0.04 2.71 2.94 2ioiA1 ASP 1205 HB3 -0.11 -0.27 0.17 -0.04 2.70 2.45 2ioiA1 ARG 1206 H -0.13 0.15 0.21 -0.55 8.46 8.14 2ioiA1 ARG 1206 HA -0.30 0.20 0.39 -0.75 4.34 3.86 2ioiA1 ARG 1206 HB2 -0.10 -0.03 0.08 -0.04 1.90 1.81 2ioiA1 ARG 1206 HB3 -0.09 0.03 0.13 -0.04 1.80 1.84 2ioiA1 ARG 1206 HG2 -0.06 0.07 0.08 -0.04 1.67 1.73 2ioiA1 ARG 1206 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 2ioiA1 ARG 1206 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 2ioiA1 ARG 1206 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 2ioiA1 GLN 1207 H -0.26 -0.12 -0.21 -0.55 8.47 7.33 2ioiA1 GLN 1207 HA -0.25 0.32 1.05 -0.75 4.36 4.73 2ioiA1 GLN 1207 HB2 -0.10 -0.06 0.04 -0.04 2.15 1.99 2ioiA1 GLN 1207 HB3 -0.06 0.05 -0.00 -0.04 2.02 1.98 2ioiA1 GLN 1207 HG2 -0.05 0.06 -0.04 -0.04 2.40 2.33 2ioiA1 GLN 1207 HG3 -0.10 -0.10 -0.22 -0.04 2.39 1.93 2ioiA1 GLN 1207 HE21 -0.03 0.03 -0.02 -0.04 6.97 6.91 2ioiA1 GLN 1207 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.55 2ioiA1 THR 1208 H -0.21 -0.09 0.02 -0.55 8.28 7.44 2ioiA1 THR 1208 HA 0.03 0.29 0.82 -0.75 4.39 4.78 2ioiA1 THR 1208 HB 0.00 0.12 0.11 -0.04 4.32 4.51 2ioiA1 THR 1208 HG23 -0.04 -0.00 -0.01 -0.04 1.22 1.13 2ioiA1 PHE 1209 H -0.45 0.13 -0.13 -0.55 8.34 7.33 2ioiA1 PHE 1209 HA 0.04 0.24 0.22 -0.75 4.62 4.37 2ioiA1 PHE 1209 HB2 -0.01 0.14 -0.03 -0.04 3.15 3.21 2ioiA1 PHE 1209 HB3 0.02 -0.05 0.12 -0.04 3.06 3.11 2ioiA1 PHE 1209 HD2 0.03 0.02 -0.27 -0.04 7.28 7.01 2ioiA1 PHE 1209 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.29 2ioiA1 PHE 1209 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 2ioiA1 ARG 1210 H -0.01 -0.11 -0.47 -0.55 8.46 7.32 2ioiA1 ARG 1210 HA -0.12 0.14 0.62 -0.75 4.34 4.22 2ioiA1 ARG 1210 HB2 -0.03 -0.13 0.03 -0.04 1.90 1.74 2ioiA1 ARG 1210 HB3 -0.06 0.15 0.09 -0.04 1.80 1.94 2ioiA1 ARG 1210 HG2 -0.04 0.05 0.02 -0.04 1.67 1.66 2ioiA1 ARG 1210 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.52 2ioiA1 ARG 1210 HD2 -0.02 -0.09 -0.02 -0.04 3.22 3.05 2ioiA1 ARG 1210 HD3 -0.04 0.09 0.03 -0.04 3.22 3.25 2ioiA1 HIS 1211 H -0.23 0.15 0.30 -0.55 8.41 8.08 2ioiA1 HIS 1211 HA -0.09 0.32 0.90 -0.75 4.63 5.00 2ioiA1 HIS 1211 HB2 -0.27 -0.06 0.20 -0.04 3.26 3.09 2ioiA1 HIS 1211 HB3 -0.87 0.01 0.14 -0.04 3.20 2.44 2ioiA1 HIS 1211 HD2 -0.06 0.02 -0.14 -0.04 6.97 6.75 2ioiA1 HIS 1211 HE1 -0.01 -0.00 -0.07 -0.04 7.75 7.62 2ioiA1 SER 1212 H 0.17 0.64 0.47 -0.55 8.46 9.20 2ioiA1 SER 1212 HA 0.06 0.15 0.55 -0.75 4.49 4.50 2ioiA1 SER 1212 HB2 0.02 0.05 0.07 -0.04 3.95 4.06 2ioiA1 SER 1212 HB3 0.02 0.07 -0.05 -0.04 3.93 3.93 2ioiA1 VAL 1213 H 0.02 0.52 0.37 -0.55 8.24 8.61 2ioiA1 VAL 1213 HA -0.20 0.32 1.07 -0.75 4.13 4.57 2ioiA1 VAL 1213 HB -0.26 0.06 -0.00 -0.04 2.12 1.88 2ioiA1 VAL 1213 HG13 0.09 -0.02 -0.09 -0.04 0.97 0.91 2ioiA1 VAL 1213 HG23 -0.49 -0.03 -0.17 -0.04 0.95 0.22 2ioiA1 VAL 1214 H -0.12 0.68 0.39 -0.55 8.24 8.64 2ioiA1 VAL 1214 HA 0.01 0.39 1.17 -0.75 4.13 4.95 2ioiA1 VAL 1214 HB -0.02 -0.01 0.10 -0.04 2.12 2.14 2ioiA1 VAL 1214 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.69 2ioiA1 VAL 1214 HG23 -0.00 -0.03 -0.19 -0.04 0.95 0.69 2ioiA1 VAL 1215 H 0.03 0.60 0.35 -0.55 8.24 8.66 2ioiA1 VAL 1215 HA 0.02 0.29 0.71 -0.75 4.13 4.39 2ioiA1 VAL 1215 HB 0.02 0.04 0.04 -0.04 2.12 2.19 2ioiA1 VAL 1215 HG13 -0.03 -0.03 -0.26 -0.04 0.97 0.61 2ioiA1 VAL 1215 HG23 0.01 0.02 -0.12 -0.04 0.95 0.83 2ioiA1 PRO 1216 HA -0.01 0.14 0.69 -0.51 4.44 4.75 2ioiA1 PRO 1216 HB2 -0.08 -0.00 -0.12 -0.04 2.28 2.04 2ioiA1 PRO 1216 HB3 -0.09 0.05 0.07 -0.04 2.02 2.01 2ioiA1 PRO 1216 HG2 -0.18 -0.03 0.05 -0.04 2.03 1.82 2ioiA1 PRO 1216 HG3 -0.11 0.06 0.05 -0.04 2.03 1.99 2ioiA1 PRO 1216 HD2 0.09 -0.00 0.15 -0.04 3.68 3.88 2ioiA1 PRO 1216 HD3 0.06 0.36 0.18 -0.04 3.65 4.21 2ioiA1 TYR 1217 H 0.08 0.67 0.14 -0.55 8.29 8.63 2ioiA1 TYR 1217 HA -0.03 0.07 0.53 -0.75 4.56 4.37 2ioiA1 TYR 1217 HB2 -0.07 -0.03 -0.26 -0.04 3.06 2.65 2ioiA1 TYR 1217 HB3 -0.09 -0.03 -0.17 -0.04 2.98 2.66 2ioiA1 TYR 1217 HD2 -0.04 -0.03 -0.22 -0.04 7.15 6.82 2ioiA1 TYR 1217 HE2 -0.01 -0.03 -0.18 -0.04 6.85 6.58 2ioiA1 GLU 1218 H -0.56 0.22 0.08 -0.55 8.60 7.79 2ioiA1 GLU 1218 HA -0.32 0.12 0.69 -0.75 4.29 4.03 2ioiA1 GLU 1218 HB2 -0.21 0.12 -0.03 -0.04 2.09 1.93 2ioiA1 GLU 1218 HB3 -0.16 -0.03 -0.01 -0.04 1.99 1.74 2ioiA1 GLU 1218 HG2 -0.13 0.09 -0.17 -0.04 2.34 2.09 2ioiA1 GLU 1218 HG3 -0.24 -0.05 0.06 -0.04 2.34 2.08 2ioiA1 PRO 1219 HA -0.22 0.11 0.52 -0.51 4.44 4.34 2ioiA1 PRO 1219 HB2 -0.10 0.03 -0.08 -0.04 2.28 2.09 2ioiA1 PRO 1219 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 2ioiA1 PRO 1219 HG2 -0.05 -0.00 0.02 -0.04 2.03 1.95 2ioiA1 PRO 1219 HG3 0.01 0.05 -0.03 -0.04 2.03 2.02 2ioiA1 PRO 1219 HD2 -0.15 0.07 0.15 -0.04 3.68 3.70 2ioiA1 PRO 1219 HD3 -0.18 0.18 0.10 -0.04 3.65 3.70 2ioiA1 PRO 1220 HA -0.25 0.00 0.29 -0.51 4.44 3.97 2ioiA1 PRO 1220 HB2 -0.22 0.21 -0.24 -0.04 2.28 1.99 2ioiA1 PRO 1220 HB3 -0.37 0.19 -0.29 -0.04 2.02 1.51 2ioiA1 PRO 1220 HG2 -0.14 0.07 -0.15 -0.04 2.03 1.77 2ioiA1 PRO 1220 HG3 -0.19 0.00 -0.38 -0.04 2.03 1.43 2ioiA1 PRO 1220 HD2 -0.08 0.07 0.08 -0.04 3.68 3.71 2ioiA1 PRO 1220 HD3 -0.07 0.11 0.11 -0.04 3.65 3.76 2ioiA1 GLU 1221 H -0.21 0.04 0.13 -0.55 8.60 8.02 2ioiA1 GLU 1221 HA -0.11 0.06 0.36 -0.75 4.29 3.85 2ioiA1 GLU 1221 HB2 -0.14 0.06 -0.02 -0.04 2.09 1.94 2ioiA1 GLU 1221 HB3 -0.10 -0.06 0.13 -0.04 1.99 1.92 2ioiA1 GLU 1221 HG2 -0.12 0.06 0.09 -0.04 2.34 2.33 2ioiA1 GLU 1221 HG3 -0.17 -0.02 0.12 -0.04 2.34 2.24 2ioiA1 ALA 1222 H -0.08 0.05 0.11 -0.55 8.40 7.94 2ioiA1 ALA 1222 HA -0.07 0.03 0.36 -0.75 4.34 3.91 2ioiA1 ALA 1222 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.42 2ioiA1 GLY 1223 H -0.06 0.09 0.17 -0.55 8.43 8.09 2ioiA1 GLY 1223 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 2ioiA1 GLY 1223 HA3 -0.05 -0.02 0.37 -0.51 4.01 3.80 2ioiA1 SER 1224 H -0.13 0.39 -0.07 -0.55 8.46 8.10 2ioiA1 SER 1224 HA -0.20 0.06 0.64 -0.75 4.49 4.23 2ioiA1 SER 1224 HB2 -0.25 0.08 -0.26 -0.04 3.95 3.48 2ioiA1 SER 1224 HB3 -0.34 0.06 -0.09 -0.04 3.93 3.52 2ioiA1 GLU 1225 H -0.37 0.07 0.14 -0.55 8.60 7.89 2ioiA1 GLU 1225 HA -0.17 0.29 1.01 -0.75 4.29 4.66 2ioiA1 GLU 1225 HB2 -0.06 0.03 0.07 -0.04 2.09 2.09 2ioiA1 GLU 1225 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 2ioiA1 GLU 1225 HG2 -0.05 -0.13 0.04 -0.04 2.34 2.17 2ioiA1 GLU 1225 HG3 0.20 0.01 -0.03 -0.04 2.34 2.48 2ioiA1 TYR 1226 H -0.88 0.00 0.09 -0.55 8.29 6.96 2ioiA1 TYR 1226 HA -0.78 0.36 1.05 -0.75 4.56 4.43 2ioiA1 TYR 1226 HB2 -0.99 0.06 -0.03 -0.04 3.06 2.05 2ioiA1 TYR 1226 HB3 -2.60 -0.00 -0.16 -0.04 2.98 0.17 2ioiA1 TYR 1226 HD2 -0.50 0.03 -0.31 -0.04 7.15 6.33 2ioiA1 TYR 1226 HE2 -0.08 0.00 -0.10 -0.04 6.85 6.63 2ioiA1 THR 1227 H -0.18 0.61 0.34 -0.55 8.28 8.50 2ioiA1 THR 1227 HA -0.23 0.14 1.00 -0.75 4.39 4.54 2ioiA1 THR 1227 HB -0.08 -0.06 0.11 -0.04 4.32 4.26 2ioiA1 THR 1227 HG23 -0.18 -0.01 -0.13 -0.04 1.22 0.85 2ioiA1 THR 1228 H -0.10 0.17 0.13 -0.55 8.28 7.93 2ioiA1 THR 1228 HA -0.08 0.36 1.21 -0.75 4.39 5.13 2ioiA1 THR 1228 HB -0.06 -0.04 0.05 -0.04 4.32 4.23 2ioiA1 THR 1228 HG23 -0.43 -0.02 -0.29 -0.04 1.22 0.44 2ioiA1 ILE 1229 H -0.19 0.65 0.33 -0.55 8.25 8.50 2ioiA1 ILE 1229 HA -0.18 0.20 0.92 -0.75 4.18 4.37 2ioiA1 ILE 1229 HB -0.27 -0.01 0.02 -0.04 1.89 1.59 2ioiA1 ILE 1229 HG12 -0.10 0.06 -0.13 -0.04 1.49 1.29 2ioiA1 ILE 1229 HG13 -0.07 -0.06 -0.43 -0.04 1.21 0.62 2ioiA1 ILE 1229 HG23 -0.59 -0.00 -0.20 -0.04 0.93 0.10 2ioiA1 ILE 1229 HD13 0.05 0.00 -0.15 -0.04 0.88 0.74 2ioiA1 HIS 1230 H -0.08 0.26 0.11 -0.55 8.41 8.16 2ioiA1 HIS 1230 HA -0.07 0.26 0.82 -0.75 4.63 4.89 2ioiA1 HIS 1230 HB2 -0.07 0.19 0.16 -0.04 3.26 3.50 2ioiA1 HIS 1230 HB3 -0.02 -0.05 -0.11 -0.04 3.20 2.98 2ioiA1 HIS 1230 HD2 -0.07 0.11 -0.03 -0.04 6.97 6.93 2ioiA1 HIS 1230 HE1 0.00 -0.01 -0.10 -0.04 7.75 7.60 2ioiA1 TYR 1231 H 0.13 0.64 0.33 -0.55 8.29 8.84 2ioiA1 TYR 1231 HA 0.02 0.27 1.06 -0.75 4.56 5.15 2ioiA1 TYR 1231 HB2 0.11 -0.01 0.05 -0.04 3.06 3.17 2ioiA1 TYR 1231 HB3 -0.13 0.03 -0.04 -0.04 2.98 2.80 2ioiA1 TYR 1231 HD2 0.05 0.08 -0.12 -0.04 7.15 7.13 2ioiA1 TYR 1231 HE2 0.05 0.01 -0.17 -0.04 6.85 6.70 2ioiA1 LYS 1232 H 0.07 0.68 0.26 -0.55 8.42 8.87 2ioiA1 LYS 1232 HA 0.15 0.30 0.59 -0.75 4.32 4.61 2ioiA1 LYS 1232 HB2 0.08 -0.03 -0.24 -0.04 1.87 1.64 2ioiA1 LYS 1232 HB3 0.09 0.01 -0.39 -0.04 1.79 1.45 2ioiA1 LYS 1232 HG2 0.06 0.03 -0.16 -0.04 1.46 1.36 2ioiA1 LYS 1232 HG3 0.04 -0.02 -0.21 -0.04 1.46 1.23 2ioiA1 LYS 1232 HD2 0.05 -0.03 -0.30 -0.04 1.69 1.37 2ioiA1 LYS 1232 HD3 0.03 0.03 -0.16 -0.04 1.68 1.54 2ioiA1 LYS 1232 HE2 0.07 0.08 -0.36 -0.04 2.99 2.73 2ioiA1 LYS 1232 HE3 0.05 -0.10 -0.28 -0.04 2.99 2.61 2ioiA1 TYR 1233 H 0.29 0.25 0.08 -0.55 8.29 8.36 2ioiA1 TYR 1233 HA 0.07 0.29 0.81 -0.75 4.56 4.97 2ioiA1 TYR 1233 HB2 0.06 0.00 0.05 -0.04 3.06 3.13 2ioiA1 TYR 1233 HB3 0.03 -0.00 -0.03 -0.04 2.98 2.94 2ioiA1 TYR 1233 HD2 0.06 0.01 -0.16 -0.04 7.15 7.03 2ioiA1 TYR 1233 HE2 0.08 0.02 -0.20 -0.04 6.85 6.71 2ioiA1 MET 1234 H 0.09 0.48 0.23 -0.55 8.47 8.73 2ioiA1 MET 1234 HA -0.01 0.05 0.35 -0.75 4.52 4.16 2ioiA1 MET 1234 HB2 0.04 0.12 0.10 -0.04 2.15 2.37 2ioiA1 MET 1234 HB3 -0.01 -0.02 0.07 -0.04 2.03 2.03 2ioiA1 MET 1234 HG2 0.03 0.13 -0.14 -0.04 2.63 2.61 2ioiA1 MET 1234 HG3 0.02 0.04 -0.13 -0.04 2.56 2.44 2ioiA1 MET 1234 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.00 2ioiA1 CYS 1235 H 0.07 0.19 -0.19 -0.55 8.50 8.01 2ioiA1 CYS 1235 HA -0.18 0.14 0.72 -0.75 4.58 4.50 2ioiA1 CYS 1235 HB2 0.08 0.01 -0.06 -0.04 2.97 2.95 2ioiA1 CYS 1235 HB3 0.09 0.09 -0.08 -0.04 2.97 3.03 2ioiA1 ASN 1236 H 0.09 0.10 0.13 -0.55 8.53 8.31 2ioiA1 ASN 1236 HA 0.05 0.20 0.61 -0.75 4.76 4.87 2ioiA1 ASN 1236 HB2 0.10 -0.08 0.07 -0.04 2.88 2.93 2ioiA1 ASN 1236 HB3 0.06 -0.03 0.10 -0.04 2.79 2.88 2ioiA1 ASN 1236 HD21 0.12 0.08 -0.02 -0.04 7.03 7.17 2ioiA1 ASN 1236 HD22 0.16 -0.03 0.01 -0.04 7.74 7.85 2ioiA1 SER 1237 H 0.03 0.67 0.34 -0.55 8.46 8.95 2ioiA1 SER 1237 HA 0.04 0.12 0.47 -0.75 4.49 4.37 2ioiA1 SER 1237 HB2 0.02 0.05 0.10 -0.04 3.95 4.07 2ioiA1 SER 1237 HB3 0.01 0.08 -0.04 -0.04 3.93 3.94 2ioiA1 SER 1238 H 0.05 0.07 -0.34 -0.55 8.46 7.69 2ioiA1 SER 1238 HA 0.02 0.14 0.48 -0.75 4.49 4.37 2ioiA1 SER 1238 HB2 0.02 0.05 0.08 -0.04 3.95 4.06 2ioiA1 SER 1238 HB3 0.03 0.03 0.03 -0.04 3.93 3.97 2ioiA1 CYS 1239 H 0.08 0.42 -0.38 -0.55 8.50 8.07 2ioiA1 CYS 1239 HA 0.07 0.03 0.38 -0.75 4.58 4.30 2ioiA1 CYS 1239 HB2 0.12 0.01 0.19 -0.04 2.97 3.25 2ioiA1 CYS 1239 HB3 0.13 0.06 0.03 -0.04 2.97 3.15 2ioiA1 MET 1240 H 0.02 0.16 0.29 -0.55 8.47 8.39 2ioiA1 MET 1240 HA 0.00 0.10 0.65 -0.75 4.52 4.52 2ioiA1 MET 1240 HB2 -0.01 -0.04 0.18 -0.04 2.15 2.24 2ioiA1 MET 1240 HB3 -0.01 0.04 0.08 -0.04 2.03 2.10 2ioiA1 MET 1240 HG2 -0.01 0.05 0.08 -0.04 2.63 2.71 2ioiA1 MET 1240 HG3 -0.00 0.07 0.14 -0.04 2.56 2.73 2ioiA1 MET 1240 HE3 -0.02 -0.01 0.04 -0.04 2.10 2.07 2ioiA1 GLY 1241 H 0.00 0.23 0.15 -0.55 8.43 8.26 2ioiA1 GLY 1241 HA2 0.01 0.04 0.41 -0.51 4.01 3.97 2ioiA1 GLY 1241 HA3 0.03 0.07 0.79 -0.51 4.01 4.39 2ioiA1 GLY 1242 H 0.05 0.17 -0.73 -0.55 8.43 7.38 2ioiA1 GLY 1242 HA2 0.08 0.31 0.60 -0.51 4.01 4.50 2ioiA1 GLY 1242 HA3 0.10 -0.17 0.30 -0.51 4.01 3.72 2ioiA1 MET 1243 H 0.11 0.07 0.13 -0.55 8.47 8.22 2ioiA1 MET 1243 HA 0.27 0.12 0.43 -0.75 4.52 4.58 2ioiA1 MET 1243 HB2 0.09 -0.03 0.16 -0.04 2.15 2.33 2ioiA1 MET 1243 HB3 0.15 0.16 0.12 -0.04 2.03 2.42 2ioiA1 MET 1243 HG2 0.16 0.05 -0.01 -0.04 2.63 2.79 2ioiA1 MET 1243 HG3 0.11 -0.04 0.02 -0.04 2.56 2.61 2ioiA1 MET 1243 HE3 0.06 -0.04 -0.33 -0.04 2.10 1.76 2ioiA1 ASN 1244 H 0.04 0.27 -0.30 -0.55 8.53 7.99 2ioiA1 ASN 1244 HA -0.00 0.00 -0.09 -0.75 4.76 3.91 2ioiA1 ASN 1244 HB2 -0.04 -0.04 -0.12 -0.04 2.88 2.65 2ioiA1 ASN 1244 HB3 -0.11 0.13 -0.08 -0.04 2.79 2.68 2ioiA1 ASN 1244 HD21 -0.04 -0.03 0.04 -0.04 7.03 6.96 2ioiA1 ASN 1244 HD22 -0.07 0.05 0.03 -0.04 7.74 7.71 2ioiA1 ARG 1245 H 0.01 0.67 -0.02 -0.55 8.46 8.56 2ioiA1 ARG 1245 HA 0.01 -0.09 0.09 -0.75 4.34 3.60 2ioiA1 ARG 1245 HB2 -0.02 0.23 0.16 -0.04 1.90 2.22 2ioiA1 ARG 1245 HB3 -0.00 -0.06 0.12 -0.04 1.80 1.82 2ioiA1 ARG 1245 HG2 0.01 -0.11 -0.10 -0.04 1.67 1.43 2ioiA1 ARG 1245 HG3 -0.01 0.02 -0.46 -0.04 1.67 1.18 2ioiA1 ARG 1245 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 2ioiA1 ARG 1245 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 2ioiA1 ARG 1246 H -0.03 0.53 -0.44 -0.55 8.46 7.96 2ioiA1 ARG 1246 HA -0.02 0.10 0.71 -0.75 4.34 4.37 2ioiA1 ARG 1246 HB2 -0.16 0.04 0.16 -0.04 1.90 1.90 2ioiA1 ARG 1246 HB3 -0.15 -0.09 0.06 -0.04 1.80 1.58 2ioiA1 ARG 1246 HG2 -0.32 -0.09 -0.02 -0.04 1.67 1.20 2ioiA1 ARG 1246 HG3 -0.27 0.23 -0.03 -0.04 1.67 1.56 2ioiA1 ARG 1246 HD2 -1.19 -0.10 0.02 -0.04 3.22 1.91 2ioiA1 ARG 1246 HD3 -1.13 -0.07 -0.00 -0.04 3.22 1.97 2ioiA1 PRO 1247 HA 0.01 0.06 0.54 -0.51 4.44 4.54 2ioiA1 PRO 1247 HB2 0.02 -0.06 0.03 -0.04 2.28 2.23 2ioiA1 PRO 1247 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 2ioiA1 PRO 1247 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 2ioiA1 PRO 1247 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 2ioiA1 PRO 1247 HD2 0.06 -0.03 0.27 -0.04 3.68 3.94 2ioiA1 PRO 1247 HD3 0.02 0.31 0.38 -0.04 3.65 4.32 2ioiA1 ILE 1248 H -0.04 0.28 0.37 -0.55 8.25 8.32 2ioiA1 ILE 1248 HA -0.02 0.14 1.14 -0.75 4.18 4.69 2ioiA1 ILE 1248 HB -0.15 0.11 0.08 -0.04 1.89 1.89 2ioiA1 ILE 1248 HG12 -0.08 -0.01 0.05 -0.04 1.49 1.41 2ioiA1 ILE 1248 HG13 -0.13 -0.08 -0.00 -0.04 1.21 0.96 2ioiA1 ILE 1248 HG23 -0.18 0.02 -0.17 -0.04 0.93 0.56 2ioiA1 ILE 1248 HD13 -0.08 -0.01 -0.15 -0.04 0.88 0.60 2ioiA1 LEU 1249 H -0.10 0.75 0.36 -0.55 8.37 8.83 2ioiA1 LEU 1249 HA -0.14 0.19 1.07 -0.75 4.35 4.72 2ioiA1 LEU 1249 HB2 -0.08 -0.04 -0.03 -0.04 1.64 1.45 2ioiA1 LEU 1249 HB3 -0.10 0.07 -0.09 -0.04 1.64 1.48 2ioiA1 LEU 1249 HG -0.02 -0.07 -0.16 -0.04 1.64 1.35 2ioiA1 LEU 1249 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 2ioiA1 LEU 1249 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 2ioiA1 THR 1250 H -0.51 0.74 0.30 -0.55 8.28 8.27 2ioiA1 THR 1250 HA -0.22 0.24 1.04 -0.75 4.39 4.70 2ioiA1 THR 1250 HB -1.57 -0.01 0.09 -0.04 4.32 2.79 2ioiA1 THR 1250 HG23 -0.23 -0.01 -0.25 -0.04 1.22 0.69 2ioiA1 ILE 1251 H -0.12 0.76 0.32 -0.55 8.25 8.65 2ioiA1 ILE 1251 HA -0.02 0.21 1.02 -0.75 4.18 4.63 2ioiA1 ILE 1251 HB -0.03 -0.06 0.11 -0.04 1.89 1.87 2ioiA1 ILE 1251 HG12 -0.07 0.06 -0.09 -0.04 1.49 1.34 2ioiA1 ILE 1251 HG13 -0.03 -0.02 -0.09 -0.04 1.21 1.03 2ioiA1 ILE 1251 HG23 0.03 0.00 -0.16 -0.04 0.93 0.77 2ioiA1 ILE 1251 HD13 -0.03 0.02 -0.25 -0.04 0.88 0.58 2ioiA1 ILE 1252 H 0.12 0.73 0.33 -0.55 8.25 8.88 2ioiA1 ILE 1252 HA 0.10 0.39 1.10 -0.75 4.18 5.01 2ioiA1 ILE 1252 HB 0.29 -0.07 0.07 -0.04 1.89 2.14 2ioiA1 ILE 1252 HG12 0.25 -0.00 -0.24 -0.04 1.49 1.46 2ioiA1 ILE 1252 HG13 0.33 -0.02 -0.15 -0.04 1.21 1.33 2ioiA1 ILE 1252 HG23 0.36 -0.00 -0.24 -0.04 0.93 1.01 2ioiA1 ILE 1252 HD13 0.01 0.02 -0.18 -0.04 0.88 0.69 2ioiA1 THR 1253 H 0.07 0.56 0.32 -0.55 8.28 8.68 2ioiA1 THR 1253 HA 0.06 0.29 1.24 -0.75 4.39 5.23 2ioiA1 THR 1253 HB -0.01 0.03 -0.02 -0.04 4.32 4.28 2ioiA1 THR 1253 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 2ioiA1 LEU 1254 H -0.37 0.65 0.33 -0.55 8.37 8.44 2ioiA1 LEU 1254 HA -0.32 0.27 0.93 -0.75 4.35 4.48 2ioiA1 LEU 1254 HB2 -1.55 0.02 0.02 -0.04 1.64 0.09 2ioiA1 LEU 1254 HB3 -0.79 -0.11 0.17 -0.04 1.64 0.87 2ioiA1 LEU 1254 HG -0.39 -0.06 -0.22 -0.04 1.64 0.94 2ioiA1 LEU 1254 HD13 -0.47 0.06 -0.05 -0.04 0.93 0.43 2ioiA1 LEU 1254 HD23 -0.47 -0.01 -0.09 -0.04 0.89 0.28 2ioiA1 GLU 1255 H -0.14 0.85 0.40 -0.55 8.60 9.17 2ioiA1 GLU 1255 HA -0.07 0.18 0.97 -0.75 4.29 4.62 2ioiA1 GLU 1255 HB2 -0.05 -0.00 -0.05 -0.04 2.09 1.95 2ioiA1 GLU 1255 HB3 -0.04 -0.04 -0.13 -0.04 1.99 1.75 2ioiA1 GLU 1255 HG2 -0.03 0.00 -0.35 -0.04 2.34 1.92 2ioiA1 GLU 1255 HG3 -0.05 -0.06 -0.62 -0.04 2.34 1.57 2ioiA1 ASP 1256 H -0.04 0.43 0.18 -0.55 8.40 8.43 2ioiA1 ASP 1256 HA -0.08 0.21 0.69 -0.75 4.63 4.70 2ioiA1 ASP 1256 HB2 -0.03 -0.01 0.16 -0.04 2.71 2.79 2ioiA1 ASP 1256 HB3 -0.03 0.08 0.06 -0.04 2.70 2.78 2ioiA1 SER 1257 H -0.03 0.18 0.06 -0.55 8.46 8.11 2ioiA1 SER 1257 HA -0.03 0.26 0.31 -0.75 4.49 4.27 2ioiA1 SER 1257 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.01 2ioiA1 SER 1257 HB3 -0.03 0.11 0.11 -0.04 3.93 4.08 2ioiA1 SER 1258 H -0.02 -0.06 -0.45 -0.55 8.46 7.38 2ioiA1 SER 1258 HA -0.01 0.22 0.67 -0.75 4.49 4.61 2ioiA1 SER 1258 HB2 -0.01 -0.09 -0.03 -0.04 3.95 3.79 2ioiA1 SER 1258 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 2ioiA1 GLY 1259 H -0.02 0.49 -0.30 -0.55 8.43 8.05 2ioiA1 GLY 1259 HA2 -0.02 0.08 0.18 -0.51 4.01 3.75 2ioiA1 GLY 1259 HA3 -0.01 0.11 0.48 -0.51 4.01 4.08 2ioiA1 ASN 1260 H -0.01 -0.09 -0.18 -0.55 8.53 7.70 2ioiA1 ASN 1260 HA -0.01 0.15 0.57 -0.75 4.76 4.72 2ioiA1 ASN 1260 HB2 0.01 -0.10 -0.00 -0.04 2.88 2.75 2ioiA1 ASN 1260 HB3 0.01 0.10 0.03 -0.04 2.79 2.90 2ioiA1 ASN 1260 HD21 -0.00 0.05 -0.05 -0.04 7.03 6.98 2ioiA1 ASN 1260 HD22 0.00 -0.08 -0.03 -0.04 7.74 7.59 2ioiA1 LEU 1261 H 0.00 0.11 0.15 -0.55 8.37 8.09 2ioiA1 LEU 1261 HA 0.01 0.13 0.58 -0.75 4.35 4.31 2ioiA1 LEU 1261 HB2 0.00 0.03 0.08 -0.04 1.64 1.72 2ioiA1 LEU 1261 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 2ioiA1 LEU 1261 HG 0.20 -0.01 -0.43 -0.04 1.64 1.36 2ioiA1 LEU 1261 HD13 0.08 0.01 -0.10 -0.04 0.93 0.88 2ioiA1 LEU 1261 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.65 2ioiA1 LEU 1262 H -0.02 0.74 0.52 -0.55 8.37 9.06 2ioiA1 LEU 1262 HA 0.13 0.08 0.84 -0.75 4.35 4.65 2ioiA1 LEU 1262 HB2 -0.14 0.12 -0.14 -0.04 1.64 1.44 2ioiA1 LEU 1262 HB3 0.04 -0.07 -0.01 -0.04 1.64 1.56 2ioiA1 LEU 1262 HG -0.04 -0.04 -0.20 -0.04 1.64 1.32 2ioiA1 LEU 1262 HD13 -0.23 -0.00 -0.15 -0.04 0.93 0.51 2ioiA1 LEU 1262 HD23 0.14 0.02 -0.07 -0.04 0.89 0.93 2ioiA1 GLY 1263 H -0.05 0.45 0.40 -0.55 8.43 8.69 2ioiA1 GLY 1263 HA2 0.11 0.25 0.64 -0.51 4.01 4.49 2ioiA1 GLY 1263 HA3 0.01 0.00 0.31 -0.51 4.01 3.82 2ioiA1 ARG 1264 H 0.31 0.72 0.35 -0.55 8.46 9.29 2ioiA1 ARG 1264 HA 0.27 0.29 1.07 -0.75 4.34 5.22 2ioiA1 ARG 1264 HB2 0.16 -0.05 -0.14 -0.04 1.90 1.83 2ioiA1 ARG 1264 HB3 0.21 -0.08 0.03 -0.04 1.80 1.92 2ioiA1 ARG 1264 HG2 0.14 0.05 -0.18 -0.04 1.67 1.64 2ioiA1 ARG 1264 HG3 0.12 0.04 -0.01 -0.04 1.67 1.78 2ioiA1 ARG 1264 HD2 0.06 -0.00 -0.13 -0.04 3.22 3.11 2ioiA1 ARG 1264 HD3 0.06 -0.07 -0.10 -0.04 3.22 3.07 2ioiA1 ASP 1265 H 0.29 0.71 0.41 -0.55 8.40 9.26 2ioiA1 ASP 1265 HA 0.16 0.10 0.61 -0.75 4.63 4.75 2ioiA1 ASP 1265 HB2 0.07 0.01 -0.08 -0.04 2.71 2.67 2ioiA1 ASP 1265 HB3 0.13 -0.00 0.03 -0.04 2.70 2.82 2ioiA1 SER 1266 H 0.18 0.28 0.26 -0.55 8.46 8.64 2ioiA1 SER 1266 HA 0.11 0.18 0.73 -0.75 4.49 4.76 2ioiA1 SER 1266 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 2ioiA1 SER 1266 HB3 0.05 -0.02 -0.14 -0.04 3.93 3.78 2ioiA1 PHE 1267 H -0.28 0.53 0.37 -0.55 8.34 8.41 2ioiA1 PHE 1267 HA 0.07 0.22 0.74 -0.75 4.62 4.90 2ioiA1 PHE 1267 HB2 0.06 0.04 -0.01 -0.04 3.15 3.20 2ioiA1 PHE 1267 HB3 0.19 0.04 -0.11 -0.04 3.06 3.14 2ioiA1 PHE 1267 HD2 0.13 0.08 -0.25 -0.04 7.28 7.19 2ioiA1 PHE 1267 HE2 0.14 -0.02 -0.16 -0.04 7.38 7.31 2ioiA1 PHE 1267 HZ 0.19 -0.01 -0.14 -0.04 7.32 7.31 2ioiA1 GLU 1268 H 0.11 0.64 0.44 -0.55 8.60 9.24 2ioiA1 GLU 1268 HA -0.08 0.18 0.86 -0.75 4.29 4.49 2ioiA1 GLU 1268 HB2 -0.02 0.06 0.16 -0.04 2.09 2.25 2ioiA1 GLU 1268 HB3 -0.07 -0.04 0.12 -0.04 1.99 1.96 2ioiA1 GLU 1268 HG2 -0.13 -0.05 -0.05 -0.04 2.34 2.07 2ioiA1 GLU 1268 HG3 -0.06 0.13 0.14 -0.04 2.34 2.51 2ioiA1 VAL 1269 H -0.14 0.63 0.38 -0.55 8.24 8.57 2ioiA1 VAL 1269 HA -0.17 0.27 1.00 -0.75 4.13 4.48 2ioiA1 VAL 1269 HB -0.30 -0.06 -0.04 -0.04 2.12 1.68 2ioiA1 VAL 1269 HG13 -0.63 -0.03 -0.20 -0.04 0.97 0.06 2ioiA1 VAL 1269 HG23 -0.11 0.01 -0.26 -0.04 0.95 0.54 2ioiA1 ARG 1270 H -0.35 0.78 0.29 -0.55 8.46 8.62 2ioiA1 ARG 1270 HA -0.14 0.11 0.65 -0.75 4.34 4.20 2ioiA1 ARG 1270 HB2 -0.21 0.08 0.02 -0.04 1.90 1.74 2ioiA1 ARG 1270 HB3 -0.45 0.01 0.09 -0.04 1.80 1.41 2ioiA1 ARG 1270 HG2 0.05 -0.09 -0.42 -0.04 1.67 1.16 2ioiA1 ARG 1270 HG3 -0.01 -0.02 -0.07 -0.04 1.67 1.54 2ioiA1 ARG 1270 HD2 0.07 0.07 -0.07 -0.04 3.22 3.25 2ioiA1 ARG 1270 HD3 0.28 0.01 -0.11 -0.04 3.22 3.37 2ioiA1 VAL 1271 H -0.07 0.13 0.07 -0.55 8.24 7.82 2ioiA1 VAL 1271 HA -0.01 0.43 1.02 -0.75 4.13 4.81 2ioiA1 VAL 1271 HB 0.01 -0.25 0.28 -0.04 2.12 2.11 2ioiA1 VAL 1271 HG13 0.06 0.04 -0.22 -0.04 0.97 0.81 2ioiA1 VAL 1271 HG23 -0.13 0.02 -0.11 -0.04 0.95 0.68 2ioiA1 CYS 1272 H 0.06 0.87 0.31 -0.55 8.50 9.19 2ioiA1 CYS 1272 HA 0.05 0.04 0.78 -0.75 4.58 4.70 2ioiA1 CYS 1272 HB2 0.07 -0.10 -0.02 -0.04 2.97 2.87 2ioiA1 CYS 1272 HB3 0.07 0.06 -0.38 -0.04 2.97 2.68 2ioiA1 ALA 1273 H 0.05 0.13 0.13 -0.55 8.40 8.16 2ioiA1 ALA 1273 HA 0.05 0.09 0.42 -0.75 4.34 4.14 2ioiA1 ALA 1273 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2ioiA1 CYS 1274 H 0.05 -0.01 -0.29 -0.55 8.50 7.70 2ioiA1 CYS 1274 HA 0.03 0.37 0.82 -0.75 4.58 5.04 2ioiA1 CYS 1274 HB2 0.01 -0.07 0.14 -0.04 2.97 3.01 2ioiA1 CYS 1274 HB3 0.01 -0.01 0.12 -0.04 2.97 3.05 2ioiA1 PRO 1275 HA 0.11 -0.00 0.19 -0.51 4.44 4.24 2ioiA1 PRO 1275 HB2 0.07 0.04 -0.29 -0.04 2.28 2.05 2ioiA1 PRO 1275 HB3 0.17 0.04 -0.51 -0.04 2.02 1.68 2ioiA1 PRO 1275 HG2 0.07 0.13 -0.24 -0.04 2.03 1.95 2ioiA1 PRO 1275 HG3 0.09 -0.01 -0.38 -0.04 2.03 1.70 2ioiA1 PRO 1275 HD2 0.04 0.32 0.07 -0.04 3.68 4.07 2ioiA1 PRO 1275 HD3 0.06 0.20 -0.58 -0.04 3.65 3.29 2ioiA1 GLY 1276 H -0.01 0.30 -0.26 -0.55 8.43 7.92 2ioiA1 GLY 1276 HA2 -0.08 0.02 0.27 -0.51 4.01 3.71 2ioiA1 GLY 1276 HA3 -0.04 0.29 -0.06 -0.51 4.01 3.69 2ioiA1 ARG 1277 H -0.04 0.14 -0.29 -0.55 8.46 7.71 2ioiA1 ARG 1277 HA -0.06 0.06 0.34 -0.75 4.34 3.92 2ioiA1 ARG 1277 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.89 2ioiA1 ARG 1277 HB3 -0.02 0.08 0.13 -0.04 1.80 1.95 2ioiA1 ARG 1277 HG2 -0.02 0.01 -0.22 -0.04 1.67 1.39 2ioiA1 ARG 1277 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.60 2ioiA1 ARG 1277 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2ioiA1 ARG 1277 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2ioiA1 ASP 1278 H -0.07 0.48 -0.09 -0.55 8.40 8.18 2ioiA1 ASP 1278 HA -0.06 0.01 0.40 -0.75 4.63 4.23 2ioiA1 ASP 1278 HB2 0.05 0.07 -0.01 -0.04 2.71 2.78 2ioiA1 ASP 1278 HB3 0.15 0.00 -0.05 -0.04 2.70 2.76 2ioiA1 ARG 1279 H -0.55 0.65 -0.20 -0.55 8.46 7.81 2ioiA1 ARG 1279 HA -1.48 0.02 0.39 -0.75 4.34 2.51 2ioiA1 ARG 1279 HB2 -1.10 0.01 0.00 -0.04 1.90 0.77 2ioiA1 ARG 1279 HB3 -0.43 0.09 0.08 -0.04 1.80 1.49 2ioiA1 ARG 1279 HG2 -0.24 -0.02 -0.37 -0.04 1.67 1.01 2ioiA1 ARG 1279 HG3 -0.32 -0.06 -0.09 -0.04 1.67 1.15 2ioiA1 ARG 1279 HD2 -0.09 -0.02 -0.35 -0.04 3.22 2.71 2ioiA1 ARG 1279 HD3 -0.14 0.06 -0.23 -0.04 3.22 2.87 2ioiA1 ARG 1280 H -0.22 0.44 -0.19 -0.55 8.46 7.94 2ioiA1 ARG 1280 HA -0.12 -0.00 0.23 -0.75 4.34 3.69 2ioiA1 ARG 1280 HB2 -0.07 0.01 -0.04 -0.04 1.90 1.75 2ioiA1 ARG 1280 HB3 -0.07 -0.07 0.07 -0.04 1.80 1.68 2ioiA1 ARG 1280 HG2 -0.12 -0.00 0.15 -0.04 1.67 1.66 2ioiA1 ARG 1280 HG3 -0.10 0.09 0.22 -0.04 1.67 1.84 2ioiA1 ARG 1280 HD2 -0.06 -0.13 -0.01 -0.04 3.22 2.98 2ioiA1 ARG 1280 HD3 -0.05 0.00 -0.06 -0.04 3.22 3.07 2ioiA1 THR 1281 H -0.11 0.50 -0.13 -0.55 8.28 7.99 2ioiA1 THR 1281 HA -0.04 0.02 0.38 -0.75 4.39 4.00 2ioiA1 THR 1281 HB -0.02 -0.03 0.00 -0.04 4.32 4.23 2ioiA1 THR 1281 HG23 -0.04 0.07 0.02 -0.04 1.22 1.23 2ioiA1 GLU 1282 H -0.06 0.53 -0.07 -0.55 8.60 8.45 2ioiA1 GLU 1282 HA 0.02 -0.03 0.32 -0.75 4.29 3.85 2ioiA1 GLU 1282 HB2 0.09 0.08 0.09 -0.04 2.09 2.31 2ioiA1 GLU 1282 HB3 0.13 -0.04 -0.01 -0.04 1.99 2.03 2ioiA1 GLU 1282 HG2 0.08 -0.05 0.02 -0.04 2.34 2.35 2ioiA1 GLU 1282 HG3 0.11 0.08 0.07 -0.04 2.34 2.57 2ioiA1 GLU 1283 H -0.07 0.54 -0.47 -0.55 8.60 8.05 2ioiA1 GLU 1283 HA -0.02 0.01 0.30 -0.75 4.29 3.82 2ioiA1 GLU 1283 HB2 -0.09 0.20 0.08 -0.04 2.09 2.25 2ioiA1 GLU 1283 HB3 -0.05 -0.09 0.04 -0.04 1.99 1.85 2ioiA1 GLU 1283 HG2 -0.05 -0.06 -0.05 -0.04 2.34 2.14 2ioiA1 GLU 1283 HG3 -0.07 0.03 -0.05 -0.04 2.34 2.21