============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 7 0.840 11.643 13.796 -32.367 -99.200 -91.000 TRP 26 1.040 -4.760 17.595 -12.160 -99.200 -91.000 TRP6 26 1.020 -4.829 16.112 -10.326 -99.200 -91.000 TRP 32 1.040 5.693 7.688 -13.638 -99.200 -91.000 TRP6 32 1.020 6.328 6.566 -11.650 -99.200 -91.000 PHE 36 1.000 11.826 12.918 -19.111 -99.200 -91.000 PHE 45 1.000 10.550 24.150 -20.559 -99.200 -91.000 PHE 57 1.000 14.566 28.809 2.873 -99.200 -91.000 TYR 62 0.840 19.105 20.121 8.751 -99.200 -91.000 PHE 65 1.000 22.463 17.402 5.728 -99.200 -91.000 PHE 69 1.000 20.736 21.325 -2.983 -99.200 -91.000 HIS 76 0.900 23.653 13.878 -11.888 -99.200 -91.000 PHE 77 1.000 17.783 22.353 -10.669 -99.200 -91.000 HIS 81 0.900 17.559 24.195 -20.251 -99.200 -91.000 HIS 84 0.900 20.494 34.113 -9.214 -99.200 -91.000 TYR 85 0.840 22.932 26.158 -8.005 -99.200 -91.000 TYR 86 0.840 17.634 33.291 -6.270 -99.200 -91.000 PHE 88 1.000 16.297 32.233 0.629 -99.200 -91.000 PHE 123 1.000 11.255 39.053 5.049 -99.200 -91.000 PHE 128 1.000 13.215 34.098 -5.028 -99.200 -91.000 TYR 134 0.840 9.183 27.685 -15.819 -99.200 -91.000 PHE 144 1.000 19.590 18.101 -7.535 -99.200 -91.000 HIS 147 0.900 17.629 15.292 -17.168 -99.200 -91.000 PHE 157 1.000 8.128 21.234 -9.792 -99.200 -91.000 HIS 161 0.900 6.649 11.356 1.758 -99.200 -91.000 PHE 164 1.000 2.591 8.696 3.469 -99.200 -91.000 TYR 165 0.840 5.746 4.518 -4.691 -99.200 -91.000 PHE 172 1.000 -2.547 9.752 -0.001 -99.200 -91.000 TYR 174 0.840 -3.957 14.291 2.191 -99.200 -91.000 TYR 183 0.840 -10.901 18.350 7.986 -99.200 -91.000 PHE 191 1.000 -1.619 11.721 -7.572 -99.200 -91.000 TYR 192 0.840 1.642 13.324 2.610 -99.200 -91.000 TYR 193 0.840 0.536 16.559 -4.787 -99.200 -91.000 PHE 197 1.000 12.186 18.494 -7.119 -99.200 -91.000 PHE 198 1.000 7.331 24.119 -2.526 -99.200 -91.000 HIS 213 0.900 3.781 33.715 6.313 -99.200 -91.000 TRP 228 1.040 3.640 14.435 8.941 -99.200 -91.000 TRP6 228 1.020 5.762 13.904 9.824 -99.200 -91.000 HIS 229 0.900 5.720 20.697 11.878 -99.200 -91.000 HIS 233 0.900 -0.663 24.820 6.821 -99.200 -91.000 TYR 237 0.840 -1.792 26.761 -3.484 -99.200 -91.000 HIS 241 0.900 -5.335 26.662 -4.720 -99.200 -91.000 TYR 251 0.840 11.844 13.972 -11.604 -99.200 -91.000 TRP 253 1.040 13.872 6.002 -3.629 -99.200 -91.000 TRP6 253 1.020 11.614 5.347 -3.784 -99.200 -91.000 TRP 260 1.040 16.834 1.909 -8.375 -99.200 -91.000 TRP6 260 1.020 18.949 2.813 -8.901 -99.200 -91.000 PHE 269 1.000 16.569 16.742 -4.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ioiA1 SER 65 HA 0.00 -0.12 0.21 -0.75 4.49 3.83 3ioiA1 SER 65 HB2 0.00 -0.04 0.04 -0.04 3.95 3.92 3ioiA1 SER 65 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 3ioiA1 LEU 66 H 0.01 0.02 0.08 -0.55 8.37 7.94 3ioiA1 LEU 66 HA 0.02 0.12 0.24 -0.75 4.35 3.97 3ioiA1 LEU 66 HB2 0.04 -0.07 0.06 -0.04 1.64 1.63 3ioiA1 LEU 66 HB3 0.04 0.10 0.03 -0.04 1.64 1.77 3ioiA1 LEU 66 HG 0.01 -0.00 0.01 -0.04 1.64 1.61 3ioiA1 LEU 66 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 3ioiA1 LEU 66 HD23 0.02 0.01 -0.10 -0.04 0.89 0.77 3ioiA1 PRO 67 HA 0.02 0.09 0.65 -0.51 4.44 4.68 3ioiA1 PRO 67 HB2 0.02 0.07 0.08 -0.04 2.28 2.41 3ioiA1 PRO 67 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 3ioiA1 PRO 67 HG2 0.03 0.05 -0.06 -0.04 2.03 2.02 3ioiA1 PRO 67 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 3ioiA1 PRO 67 HD2 0.04 0.02 0.15 -0.04 3.68 3.85 3ioiA1 PRO 67 HD3 0.02 0.20 0.18 -0.04 3.65 4.01 3ioiA1 ARG 68 H 0.01 0.07 0.13 -0.55 8.46 8.12 3ioiA1 ARG 68 HA 0.01 0.05 0.51 -0.75 4.34 4.15 3ioiA1 ARG 68 HB2 -0.00 0.02 0.11 -0.04 1.90 1.98 3ioiA1 ARG 68 HB3 0.01 -0.03 0.15 -0.04 1.80 1.88 3ioiA1 ARG 68 HG2 0.00 -0.03 -0.43 -0.04 1.67 1.17 3ioiA1 ARG 68 HG3 -0.02 0.04 -0.13 -0.04 1.67 1.52 3ioiA1 ARG 68 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 3ioiA1 ARG 68 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3ioiA1 MET 69 H 0.01 0.25 0.22 -0.55 8.47 8.41 3ioiA1 MET 69 HA 0.06 0.12 0.69 -0.75 4.52 4.64 3ioiA1 MET 69 HB2 0.29 -0.02 -0.01 -0.04 2.15 2.36 3ioiA1 MET 69 HB3 0.30 -0.05 -0.11 -0.04 2.03 2.13 3ioiA1 MET 69 HG2 0.09 0.01 -0.11 -0.04 2.63 2.58 3ioiA1 MET 69 HG3 0.09 0.28 -0.56 -0.04 2.56 2.33 3ioiA1 MET 69 HE3 0.07 0.01 -0.29 -0.04 2.10 1.85 3ioiA1 VAL 70 H 0.04 0.20 0.09 -0.55 8.24 8.02 3ioiA1 VAL 70 HA -0.22 0.21 1.01 -0.75 4.13 4.38 3ioiA1 VAL 70 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 3ioiA1 VAL 70 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.78 3ioiA1 VAL 70 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.74 3ioiA1 TYR 71 H -0.49 0.36 0.15 -0.55 8.29 7.76 3ioiA1 TYR 71 HA -0.00 0.10 0.49 -0.75 4.56 4.39 3ioiA1 TYR 71 HB2 0.00 0.03 0.09 -0.04 3.06 3.14 3ioiA1 TYR 71 HB3 0.01 0.03 -0.08 -0.04 2.98 2.89 3ioiA1 TYR 71 HD2 0.01 0.17 -0.43 -0.04 7.15 6.85 3ioiA1 TYR 71 HE2 0.01 0.02 -0.09 -0.04 6.85 6.76 3ioiA1 PRO 72 HA 0.04 -0.00 0.42 -0.51 4.44 4.39 3ioiA1 PRO 72 HB2 0.07 0.04 -0.03 -0.04 2.28 2.32 3ioiA1 PRO 72 HB3 0.04 0.05 0.06 -0.04 2.02 2.12 3ioiA1 PRO 72 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 3ioiA1 PRO 72 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 3ioiA1 PRO 72 HD2 0.15 0.07 0.18 -0.04 3.68 4.04 3ioiA1 PRO 72 HD3 0.11 0.12 0.20 -0.04 3.65 4.04 3ioiA1 GLN 73 H 0.03 0.05 0.18 -0.55 8.47 8.18 3ioiA1 GLN 73 HA 0.09 0.11 0.51 -0.75 4.36 4.32 3ioiA1 GLN 73 HB2 -0.00 -0.02 0.16 -0.04 2.15 2.24 3ioiA1 GLN 73 HB3 0.02 -0.07 0.12 -0.04 2.02 2.04 3ioiA1 GLN 73 HG2 0.03 0.39 -0.09 -0.04 2.40 2.69 3ioiA1 GLN 73 HG3 0.02 -0.04 0.08 -0.04 2.39 2.41 3ioiA1 GLN 73 HE21 0.01 -0.07 0.02 -0.04 6.97 6.89 3ioiA1 GLN 73 HE22 0.01 0.07 0.05 -0.04 7.69 7.78 3ioiA1 PRO 74 HA 0.04 0.08 0.58 -0.51 4.44 4.62 3ioiA1 PRO 74 HB2 0.04 -0.00 -0.10 -0.04 2.28 2.17 3ioiA1 PRO 74 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 3ioiA1 PRO 74 HG2 0.06 -0.00 0.07 -0.04 2.03 2.12 3ioiA1 PRO 74 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 3ioiA1 PRO 74 HD2 0.10 0.04 0.25 -0.04 3.68 4.02 3ioiA1 PRO 74 HD3 0.20 0.22 0.24 -0.04 3.65 4.26 3ioiA1 LYS 75 H 0.02 0.26 0.13 -0.55 8.42 8.27 3ioiA1 LYS 75 HA 0.01 0.15 0.97 -0.75 4.32 4.69 3ioiA1 LYS 75 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 3ioiA1 LYS 75 HB3 0.01 -0.11 -0.01 -0.04 1.79 1.64 3ioiA1 LYS 75 HG2 0.01 0.16 -0.21 -0.04 1.46 1.38 3ioiA1 LYS 75 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.36 3ioiA1 LYS 75 HD2 0.01 0.16 0.02 -0.04 1.69 1.84 3ioiA1 LYS 75 HD3 0.01 0.00 -0.12 -0.04 1.68 1.53 3ioiA1 LYS 75 HE2 0.01 -0.09 0.01 -0.04 2.99 2.87 3ioiA1 LYS 75 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3ioiA1 VAL 76 H 0.01 0.21 0.09 -0.55 8.24 8.00 3ioiA1 VAL 76 HA 0.01 0.09 0.28 -0.75 4.13 3.76 3ioiA1 VAL 76 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 3ioiA1 VAL 76 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 3ioiA1 VAL 76 HG23 0.01 0.02 0.03 -0.04 0.95 0.98 3ioiA1 LEU 77 H 0.00 0.03 -0.31 -0.55 8.37 7.54 3ioiA1 LEU 77 HA 0.00 0.20 0.67 -0.75 4.35 4.47 3ioiA1 LEU 77 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 3ioiA1 LEU 77 HB3 0.00 0.02 0.14 -0.04 1.64 1.77 3ioiA1 LEU 77 HG 0.00 -0.11 -0.09 -0.04 1.64 1.40 3ioiA1 LEU 77 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 3ioiA1 LEU 77 HD23 0.00 0.04 -0.11 -0.04 0.89 0.78 3ioiA1 THR 78 H 0.00 0.48 -0.49 -0.55 8.28 7.72 3ioiA1 THR 78 HA -0.01 0.19 0.83 -0.75 4.39 4.64 3ioiA1 THR 78 HB -0.00 -0.04 0.17 -0.04 4.32 4.40 3ioiA1 THR 78 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 3ioiA1 PRO 79 HA -0.01 0.06 0.48 -0.51 4.44 4.47 3ioiA1 PRO 79 HB2 -0.03 -0.05 -0.30 -0.04 2.28 1.86 3ioiA1 PRO 79 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 3ioiA1 PRO 79 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 3ioiA1 PRO 79 HG3 -0.01 0.07 0.00 -0.04 2.03 2.05 3ioiA1 PRO 79 HD2 -0.01 0.08 0.10 -0.04 3.68 3.81 3ioiA1 PRO 79 HD3 -0.01 0.20 -0.24 -0.04 3.65 3.56 3ioiA1 CYS 80 H -0.01 0.10 0.18 -0.55 8.50 8.22 3ioiA1 CYS 80 HA -0.03 0.00 0.54 -0.75 4.58 4.34 3ioiA1 CYS 80 HB2 -0.00 0.00 0.07 -0.04 2.97 2.99 3ioiA1 CYS 80 HB3 -0.02 0.00 -0.07 -0.04 2.97 2.83 3ioiA1 ARG 81 H -0.04 0.21 0.00 -0.55 8.46 8.08 3ioiA1 ARG 81 HA -0.10 0.16 0.79 -0.75 4.34 4.43 3ioiA1 ARG 81 HB2 -0.15 0.04 0.04 -0.04 1.90 1.79 3ioiA1 ARG 81 HB3 -0.27 -0.11 0.00 -0.04 1.80 1.39 3ioiA1 ARG 81 HG2 -0.06 -0.09 -0.51 -0.04 1.67 0.98 3ioiA1 ARG 81 HG3 -0.13 0.00 -0.13 -0.04 1.67 1.37 3ioiA1 ARG 81 HD2 -0.10 0.13 0.11 -0.04 3.22 3.32 3ioiA1 ARG 81 HD3 -0.06 0.23 0.04 -0.04 3.22 3.39 3ioiA1 LYS 82 H -0.09 0.18 0.09 -0.55 8.42 8.05 3ioiA1 LYS 82 HA -0.06 0.26 0.93 -0.75 4.32 4.70 3ioiA1 LYS 82 HB2 -0.05 0.00 0.01 -0.04 1.87 1.79 3ioiA1 LYS 82 HB3 -0.04 0.03 0.11 -0.04 1.79 1.85 3ioiA1 LYS 82 HG2 -0.03 0.04 -0.08 -0.04 1.46 1.35 3ioiA1 LYS 82 HG3 -0.04 -0.09 -0.38 -0.04 1.46 0.91 3ioiA1 LYS 82 HD2 -0.03 0.07 -0.07 -0.04 1.69 1.62 3ioiA1 LYS 82 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.54 3ioiA1 LYS 82 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3ioiA1 LYS 82 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3ioiA1 ASP 83 H -0.16 0.01 0.01 -0.55 8.40 7.71 3ioiA1 ASP 83 HA -0.09 0.21 0.62 -0.75 4.63 4.62 3ioiA1 ASP 83 HB2 -0.12 0.01 0.07 -0.04 2.71 2.63 3ioiA1 ASP 83 HB3 -0.10 0.00 0.02 -0.04 2.70 2.59 3ioiA1 VAL 84 H -0.24 0.12 -0.23 -0.55 8.24 7.34 3ioiA1 VAL 84 HA -0.17 0.22 0.89 -0.75 4.13 4.32 3ioiA1 VAL 84 HB -0.72 0.08 -0.02 -0.04 2.12 1.42 3ioiA1 VAL 84 HG13 -0.93 -0.01 -0.21 -0.04 0.97 -0.22 3ioiA1 VAL 84 HG23 -1.37 -0.03 -0.20 -0.04 0.95 -0.69 3ioiA1 LEU 85 H 0.08 0.15 0.10 -0.55 8.37 8.15 3ioiA1 LEU 85 HA 0.05 0.08 0.62 -0.75 4.35 4.34 3ioiA1 LEU 85 HB2 0.14 0.02 0.11 -0.04 1.64 1.87 3ioiA1 LEU 85 HB3 0.25 -0.01 0.12 -0.04 1.64 1.95 3ioiA1 LEU 85 HG 0.12 -0.03 -0.20 -0.04 1.64 1.49 3ioiA1 LEU 85 HD13 0.06 0.01 0.08 -0.04 0.93 1.04 3ioiA1 LEU 85 HD23 0.22 -0.00 -0.02 -0.04 0.89 1.04 3ioiA1 VAL 86 H 0.06 0.15 0.21 -0.55 8.24 8.11 3ioiA1 VAL 86 HA 0.33 0.28 1.04 -0.75 4.13 5.03 3ioiA1 VAL 86 HB 0.16 0.02 0.22 -0.04 2.12 2.48 3ioiA1 VAL 86 HG13 0.01 0.03 -0.14 -0.04 0.97 0.84 3ioiA1 VAL 86 HG23 0.04 -0.00 0.01 -0.04 0.95 0.96 3ioiA1 VAL 87 H 0.05 0.16 0.07 -0.55 8.24 7.97 3ioiA1 VAL 87 HA -0.03 0.22 0.67 -0.75 4.13 4.23 3ioiA1 VAL 87 HB 0.01 0.01 -0.17 -0.04 2.12 1.93 3ioiA1 VAL 87 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.85 3ioiA1 VAL 87 HG23 -0.06 0.06 -0.21 -0.04 0.95 0.70 3ioiA1 THR 88 H -0.26 0.73 0.15 -0.55 8.28 8.36 3ioiA1 THR 88 HA -0.18 0.15 0.59 -0.75 4.39 4.20 3ioiA1 THR 88 HB -1.67 0.04 0.10 -0.04 4.32 2.75 3ioiA1 THR 88 HG23 -0.28 0.08 -0.11 -0.04 1.22 0.87 3ioiA1 PRO 89 HA -0.02 0.14 0.40 -0.51 4.44 4.45 3ioiA1 PRO 89 HB2 0.23 0.04 -0.03 -0.04 2.28 2.48 3ioiA1 PRO 89 HB3 0.08 0.04 0.13 -0.04 2.02 2.22 3ioiA1 PRO 89 HG2 0.12 0.06 0.08 -0.04 2.03 2.24 3ioiA1 PRO 89 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 3ioiA1 PRO 89 HD2 -0.41 0.09 0.18 -0.04 3.68 3.51 3ioiA1 PRO 89 HD3 -0.10 0.16 0.21 -0.04 3.65 3.88 3ioiA1 TRP 90 H -0.56 0.04 -0.43 -0.55 7.97 6.47 3ioiA1 TRP 90 HA 0.05 0.24 0.84 -0.75 4.62 4.99 3ioiA1 TRP 90 HB2 0.05 0.04 0.13 -0.04 3.23 3.41 3ioiA1 TRP 90 HB3 0.05 0.01 0.01 -0.04 3.23 3.25 3ioiA1 TRP 90 HD1 0.07 0.04 -0.15 -0.04 7.22 7.14 3ioiA1 TRP 90 HE1 0.12 0.62 -0.04 -0.04 10.20 10.85 3ioiA1 TRP 90 HE3 0.06 -0.01 -0.08 -0.04 7.59 7.52 3ioiA1 TRP 90 HZ2 0.34 0.02 -0.05 -0.04 7.44 7.72 3ioiA1 TRP 90 HZ3 0.03 -0.00 0.01 -0.04 7.13 7.12 3ioiA1 TRP 90 HH2 0.35 -0.07 -0.03 -0.04 7.19 7.40 3ioiA1 LEU 91 H -0.17 0.48 -0.32 -0.55 8.37 7.81 3ioiA1 LEU 91 HA -0.06 0.05 0.21 -0.75 4.35 3.79 3ioiA1 LEU 91 HB2 0.07 0.17 -0.13 -0.04 1.64 1.71 3ioiA1 LEU 91 HB3 0.03 -0.03 0.15 -0.04 1.64 1.74 3ioiA1 LEU 91 HG 0.05 0.01 -0.28 -0.04 1.64 1.37 3ioiA1 LEU 91 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 3ioiA1 LEU 91 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 3ioiA1 ALA 92 H -0.46 -0.10 -0.29 -0.55 8.40 7.01 3ioiA1 ALA 92 HA 0.03 0.33 0.87 -0.75 4.34 4.82 3ioiA1 ALA 92 HB3 0.04 -0.02 -0.23 -0.04 1.41 1.17 3ioiA1 PRO 93 HA -0.01 0.16 0.67 -0.51 4.44 4.75 3ioiA1 PRO 93 HB2 -0.03 -0.05 -0.08 -0.04 2.28 2.09 3ioiA1 PRO 93 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 3ioiA1 PRO 93 HG2 0.00 0.04 0.12 -0.04 2.03 2.14 3ioiA1 PRO 93 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 3ioiA1 PRO 93 HD2 0.02 0.33 0.39 -0.04 3.68 4.37 3ioiA1 PRO 93 HD3 0.02 0.27 0.30 -0.04 3.65 4.20 3ioiA1 ILE 94 H 0.04 0.71 0.09 -0.55 8.25 8.54 3ioiA1 ILE 94 HA -0.14 0.30 0.85 -0.75 4.18 4.43 3ioiA1 ILE 94 HB 0.21 0.04 0.02 -0.04 1.89 2.12 3ioiA1 ILE 94 HG12 -0.14 0.00 -0.22 -0.04 1.49 1.09 3ioiA1 ILE 94 HG13 -0.04 -0.05 -0.47 -0.04 1.21 0.61 3ioiA1 ILE 94 HG23 -0.30 -0.03 -0.22 -0.04 0.93 0.34 3ioiA1 ILE 94 HD13 0.06 -0.02 -0.32 -0.04 0.88 0.57 3ioiA1 VAL 95 H -0.27 0.62 0.27 -0.55 8.24 8.31 3ioiA1 VAL 95 HA 0.05 0.09 0.41 -0.75 4.13 3.92 3ioiA1 VAL 95 HB -0.40 -0.12 0.17 -0.04 2.12 1.74 3ioiA1 VAL 95 HG13 -0.11 -0.03 -0.23 -0.04 0.97 0.57 3ioiA1 VAL 95 HG23 -0.25 0.08 -0.14 -0.04 0.95 0.60 3ioiA1 TRP 96 H 0.36 0.31 0.29 -0.55 7.97 8.38 3ioiA1 TRP 96 HA 0.12 0.07 0.86 -0.75 4.62 4.91 3ioiA1 TRP 96 HB2 0.03 0.01 -0.03 -0.04 3.23 3.20 3ioiA1 TRP 96 HB3 0.01 0.06 0.03 -0.04 3.23 3.29 3ioiA1 TRP 96 HD1 0.01 0.18 -0.08 -0.04 7.22 7.29 3ioiA1 TRP 96 HE1 -0.01 0.41 -0.02 -0.04 10.20 10.54 3ioiA1 TRP 96 HE3 -0.05 -0.04 0.11 -0.04 7.59 7.57 3ioiA1 TRP 96 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.42 3ioiA1 TRP 96 HZ3 -0.17 0.01 -0.06 -0.04 7.13 6.87 3ioiA1 TRP 96 HH2 -0.15 -0.00 -0.02 -0.04 7.19 6.98 3ioiA1 GLU 97 H 0.28 0.11 0.15 -0.55 8.60 8.59 3ioiA1 GLU 97 HA -0.07 -0.00 0.50 -0.75 4.29 3.96 3ioiA1 GLU 97 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 3ioiA1 GLU 97 HB3 0.07 -0.00 0.13 -0.04 1.99 2.14 3ioiA1 GLU 97 HG2 -0.01 0.06 -0.07 -0.04 2.34 2.27 3ioiA1 GLU 97 HG3 -0.07 0.07 -0.16 -0.04 2.34 2.14 3ioiA1 GLY 98 H -0.35 0.10 0.23 -0.55 8.43 7.87 3ioiA1 GLY 98 HA2 -0.14 0.03 0.38 -0.51 4.01 3.77 3ioiA1 GLY 98 HA3 -0.06 0.24 0.74 -0.51 4.01 4.42 3ioiA1 THR 99 H -0.00 0.41 -0.06 -0.55 8.28 8.08 3ioiA1 THR 99 HA 0.04 0.12 0.59 -0.75 4.39 4.38 3ioiA1 THR 99 HB 0.15 0.02 0.14 -0.04 4.32 4.59 3ioiA1 THR 99 HG23 0.19 0.03 -0.02 -0.04 1.22 1.37 3ioiA1 PHE 100 H -0.40 0.03 -0.03 -0.55 8.34 7.39 3ioiA1 PHE 100 HA -0.01 0.29 1.00 -0.75 4.62 5.14 3ioiA1 PHE 100 HB2 -0.01 -0.00 -0.10 -0.04 3.15 2.99 3ioiA1 PHE 100 HB3 0.00 0.12 -0.15 -0.04 3.06 2.99 3ioiA1 PHE 100 HD2 0.01 -0.00 -0.24 -0.04 7.28 7.01 3ioiA1 PHE 100 HE2 -0.01 -0.01 -0.20 -0.04 7.38 7.12 3ioiA1 PHE 100 HZ 0.09 0.05 -0.11 -0.04 7.32 7.30 3ioiA1 ASN 101 H 0.07 0.27 0.10 -0.55 8.53 8.42 3ioiA1 ASN 101 HA -0.06 0.16 0.84 -0.75 4.76 4.95 3ioiA1 ASN 101 HB2 -0.12 0.16 0.06 -0.04 2.88 2.95 3ioiA1 ASN 101 HB3 -0.15 0.01 0.21 -0.04 2.79 2.83 3ioiA1 ASN 101 HD21 -0.09 0.03 0.02 -0.04 7.03 6.95 3ioiA1 ASN 101 HD22 -0.17 0.14 0.02 -0.04 7.74 7.69 3ioiA1 ILE 102 H 0.04 0.28 0.07 -0.55 8.25 8.09 3ioiA1 ILE 102 HA 0.18 0.05 0.28 -0.75 4.18 3.94 3ioiA1 ILE 102 HB 0.20 0.04 0.04 -0.04 1.89 2.12 3ioiA1 ILE 102 HG12 -0.02 0.07 -0.03 -0.04 1.49 1.47 3ioiA1 ILE 102 HG13 0.11 0.04 -0.01 -0.04 1.21 1.31 3ioiA1 ILE 102 HG23 -0.03 0.03 -0.04 -0.04 0.93 0.85 3ioiA1 ILE 102 HD13 0.12 -0.03 -0.03 -0.04 0.88 0.90 3ioiA1 ASP 103 H 0.00 0.08 -0.25 -0.55 8.40 7.69 3ioiA1 ASP 103 HA 0.04 0.12 0.42 -0.75 4.63 4.46 3ioiA1 ASP 103 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.66 3ioiA1 ASP 103 HB3 0.03 0.09 -0.02 -0.04 2.70 2.76 3ioiA1 ILE 104 H -0.07 0.13 -0.23 -0.55 8.25 7.53 3ioiA1 ILE 104 HA -0.02 0.13 0.43 -0.75 4.18 3.96 3ioiA1 ILE 104 HB -0.09 0.06 0.13 -0.04 1.89 1.95 3ioiA1 ILE 104 HG12 -0.29 0.06 -0.02 -0.04 1.49 1.19 3ioiA1 ILE 104 HG13 -0.41 -0.13 0.01 -0.04 1.21 0.64 3ioiA1 ILE 104 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.79 3ioiA1 ILE 104 HD13 -0.68 0.01 0.01 -0.04 0.88 0.18 3ioiA1 LEU 105 H 0.05 0.31 -0.12 -0.55 8.37 8.07 3ioiA1 LEU 105 HA 0.12 0.10 0.37 -0.75 4.35 4.19 3ioiA1 LEU 105 HB2 0.07 -0.05 0.03 -0.04 1.64 1.65 3ioiA1 LEU 105 HB3 0.11 0.00 -0.15 -0.04 1.64 1.57 3ioiA1 LEU 105 HG 0.07 0.01 0.01 -0.04 1.64 1.68 3ioiA1 LEU 105 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.73 3ioiA1 LEU 105 HD23 0.10 0.04 -0.05 -0.04 0.89 0.94 3ioiA1 ASN 106 H 0.11 0.66 -0.15 -0.55 8.53 8.60 3ioiA1 ASN 106 HA 0.29 -0.03 0.37 -0.75 4.76 4.63 3ioiA1 ASN 106 HB2 0.09 0.10 0.17 -0.04 2.88 3.20 3ioiA1 ASN 106 HB3 0.10 0.03 -0.03 -0.04 2.79 2.84 3ioiA1 ASN 106 HD21 0.13 -0.06 -0.05 -0.04 7.03 7.02 3ioiA1 ASN 106 HD22 0.08 -0.01 -0.09 -0.04 7.74 7.67 3ioiA1 GLU 107 H 0.08 0.45 -0.29 -0.55 8.60 8.30 3ioiA1 GLU 107 HA 0.06 0.01 0.40 -0.75 4.29 4.00 3ioiA1 GLU 107 HB2 0.04 0.11 0.16 -0.04 2.09 2.36 3ioiA1 GLU 107 HB3 0.04 -0.01 0.02 -0.04 1.99 2.00 3ioiA1 GLU 107 HG2 0.05 0.04 0.11 -0.04 2.34 2.49 3ioiA1 GLU 107 HG3 0.05 -0.05 0.01 -0.04 2.34 2.31 3ioiA1 GLN 108 H 0.05 0.48 -0.10 -0.55 8.47 8.35 3ioiA1 GLN 108 HA -0.05 0.06 0.34 -0.75 4.36 3.96 3ioiA1 GLN 108 HB2 -0.10 0.06 0.14 -0.04 2.15 2.21 3ioiA1 GLN 108 HB3 -0.28 -0.02 -0.01 -0.04 2.02 1.67 3ioiA1 GLN 108 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.32 3ioiA1 GLN 108 HG3 -0.01 0.18 0.05 -0.04 2.39 2.57 3ioiA1 GLN 108 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 3ioiA1 GLN 108 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 3ioiA1 PHE 109 H 0.24 0.52 -0.18 -0.55 8.34 8.37 3ioiA1 PHE 109 HA 0.04 0.08 0.44 -0.75 4.62 4.42 3ioiA1 PHE 109 HB2 -0.04 0.07 0.09 -0.04 3.15 3.23 3ioiA1 PHE 109 HB3 -0.09 -0.06 -0.01 -0.04 3.06 2.87 3ioiA1 PHE 109 HD2 -0.05 0.10 -0.02 -0.04 7.28 7.26 3ioiA1 PHE 109 HE2 -0.13 -0.03 -0.10 -0.04 7.38 7.07 3ioiA1 PHE 109 HZ -0.15 0.16 -0.11 -0.04 7.32 7.18 3ioiA1 ARG 110 H 0.24 0.69 -0.03 -0.55 8.46 8.80 3ioiA1 ARG 110 HA 0.15 -0.03 0.56 -0.75 4.34 4.27 3ioiA1 ARG 110 HB2 0.06 0.13 0.17 -0.04 1.90 2.23 3ioiA1 ARG 110 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 3ioiA1 ARG 110 HG2 -0.07 0.02 0.04 -0.04 1.67 1.62 3ioiA1 ARG 110 HG3 -0.11 -0.04 0.00 -0.04 1.67 1.48 3ioiA1 ARG 110 HD2 -0.00 -0.10 0.06 -0.04 3.22 3.13 3ioiA1 ARG 110 HD3 -0.43 0.25 0.01 -0.04 3.22 3.01 3ioiA1 LEU 111 H 0.05 0.56 -0.23 -0.55 8.37 8.20 3ioiA1 LEU 111 HA 0.02 0.02 0.43 -0.75 4.35 4.07 3ioiA1 LEU 111 HB2 -0.00 0.13 0.09 -0.04 1.64 1.83 3ioiA1 LEU 111 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 3ioiA1 LEU 111 HG 0.02 0.02 0.06 -0.04 1.64 1.70 3ioiA1 LEU 111 HD13 0.01 0.00 -0.15 -0.04 0.93 0.75 3ioiA1 LEU 111 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 3ioiA1 GLN 112 H 0.05 0.24 -0.51 -0.55 8.47 7.70 3ioiA1 GLN 112 HA 0.03 0.17 0.82 -0.75 4.36 4.62 3ioiA1 GLN 112 HB2 0.06 0.04 0.08 -0.04 2.15 2.29 3ioiA1 GLN 112 HB3 0.05 -0.07 0.13 -0.04 2.02 2.09 3ioiA1 GLN 112 HG2 -0.07 0.23 0.01 -0.04 2.40 2.54 3ioiA1 GLN 112 HG3 -0.06 -0.08 0.00 -0.04 2.39 2.21 3ioiA1 GLN 112 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.83 3ioiA1 GLN 112 HE22 -0.04 0.05 -0.12 -0.04 7.69 7.54 3ioiA1 ASN 113 H 0.07 0.53 -0.38 -0.55 8.53 8.21 3ioiA1 ASN 113 HA 0.08 0.00 0.37 -0.75 4.76 4.45 3ioiA1 ASN 113 HB2 0.04 0.00 -0.02 -0.04 2.88 2.85 3ioiA1 ASN 113 HB3 0.05 0.00 0.12 -0.04 2.79 2.92 3ioiA1 ASN 113 HD21 0.03 -0.05 0.02 -0.04 7.03 6.99 3ioiA1 ASN 113 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 3ioiA1 THR 114 H 0.18 0.36 -0.08 -0.55 8.28 8.19 3ioiA1 THR 114 HA 0.17 0.04 0.30 -0.75 4.39 4.15 3ioiA1 THR 114 HB 0.22 -0.06 0.01 -0.04 4.32 4.44 3ioiA1 THR 114 HG23 0.28 -0.03 -0.20 -0.04 1.22 1.23 3ioiA1 THR 115 H 0.13 0.10 0.28 -0.55 8.28 8.24 3ioiA1 THR 115 HA 0.08 0.35 1.02 -0.75 4.39 5.09 3ioiA1 THR 115 HB 0.09 -0.18 0.23 -0.04 4.32 4.42 3ioiA1 THR 115 HG23 0.10 0.03 -0.16 -0.04 1.22 1.14 3ioiA1 ILE 116 H 0.04 0.81 0.31 -0.55 8.25 8.85 3ioiA1 ILE 116 HA 0.13 0.09 1.01 -0.75 4.18 4.66 3ioiA1 ILE 116 HB -0.06 0.05 0.07 -0.04 1.89 1.92 3ioiA1 ILE 116 HG12 -0.26 -0.06 -0.17 -0.04 1.49 0.96 3ioiA1 ILE 116 HG13 0.01 -0.04 -0.36 -0.04 1.21 0.79 3ioiA1 ILE 116 HG23 0.09 -0.01 -0.28 -0.04 0.93 0.70 3ioiA1 ILE 116 HD13 -0.20 0.05 -0.15 -0.04 0.88 0.54 3ioiA1 GLY 117 H 0.10 0.73 0.39 -0.55 8.43 9.10 3ioiA1 GLY 117 HA2 0.13 0.31 1.02 -0.51 4.01 4.96 3ioiA1 GLY 117 HA3 0.14 -0.03 0.40 -0.51 4.01 4.00 3ioiA1 LEU 118 H 0.10 0.62 0.36 -0.55 8.37 8.91 3ioiA1 LEU 118 HA 0.03 0.26 1.02 -0.75 4.35 4.90 3ioiA1 LEU 118 HB2 -0.10 0.00 -0.13 -0.04 1.64 1.37 3ioiA1 LEU 118 HB3 0.04 0.00 0.11 -0.04 1.64 1.75 3ioiA1 LEU 118 HG -0.21 0.00 -0.07 -0.04 1.64 1.32 3ioiA1 LEU 118 HD13 -0.65 0.00 -0.12 -0.04 0.93 0.13 3ioiA1 LEU 118 HD23 0.28 0.01 -0.44 -0.04 0.89 0.70 3ioiA1 THR 119 H 0.02 0.71 0.39 -0.55 8.28 8.85 3ioiA1 THR 119 HA 0.23 0.27 1.10 -0.75 4.39 5.24 3ioiA1 THR 119 HB 0.27 -0.02 0.02 -0.04 4.32 4.55 3ioiA1 THR 119 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 3ioiA1 VAL 120 H 0.11 0.62 0.41 -0.55 8.24 8.83 3ioiA1 VAL 120 HA 0.09 0.22 0.74 -0.75 4.13 4.43 3ioiA1 VAL 120 HB -0.15 0.08 -0.28 -0.04 2.12 1.73 3ioiA1 VAL 120 HG13 -0.14 0.00 -0.11 -0.04 0.97 0.69 3ioiA1 VAL 120 HG23 -0.50 0.04 -0.18 -0.04 0.95 0.27 3ioiA1 PHE 121 H 0.29 0.23 0.20 -0.55 8.34 8.50 3ioiA1 PHE 121 HA 0.13 0.25 1.03 -0.75 4.62 5.27 3ioiA1 PHE 121 HB2 -0.04 -0.03 0.14 -0.04 3.15 3.17 3ioiA1 PHE 121 HB3 -0.02 -0.04 -0.00 -0.04 3.06 2.95 3ioiA1 PHE 121 HD2 -0.05 0.01 -0.12 -0.04 7.28 7.09 3ioiA1 PHE 121 HE2 -0.32 0.03 -0.11 -0.04 7.38 6.94 3ioiA1 PHE 121 HZ -0.75 0.02 -0.07 -0.04 7.32 6.49 3ioiA1 ALA 122 H 0.10 0.85 0.19 -0.55 8.40 8.99 3ioiA1 ALA 122 HA 0.16 0.09 0.70 -0.75 4.34 4.53 3ioiA1 ALA 122 HB3 0.07 0.02 -0.16 -0.04 1.41 1.30 3ioiA1 ILE 123 H 0.08 0.21 0.01 -0.55 8.25 8.00 3ioiA1 ILE 123 HA 0.07 0.00 0.87 -0.75 4.18 4.37 3ioiA1 ILE 123 HB 0.02 0.03 0.05 -0.04 1.89 1.95 3ioiA1 ILE 123 HG12 0.09 0.00 -0.17 -0.04 1.49 1.37 3ioiA1 ILE 123 HG13 0.14 -0.03 -0.41 -0.04 1.21 0.87 3ioiA1 ILE 123 HG23 0.03 0.00 -0.04 -0.04 0.93 0.89 3ioiA1 ILE 123 HD13 0.17 0.03 -0.13 -0.04 0.88 0.91 3ioiA1 LYS 124 H 0.06 0.11 0.15 -0.55 8.42 8.19 3ioiA1 LYS 124 HA 0.05 0.11 0.35 -0.75 4.32 4.08 3ioiA1 LYS 124 HB2 0.10 0.13 0.06 -0.04 1.87 2.12 3ioiA1 LYS 124 HB3 0.08 0.04 0.23 -0.04 1.79 2.10 3ioiA1 LYS 124 HG2 0.04 0.04 0.07 -0.04 1.46 1.56 3ioiA1 LYS 124 HG3 0.03 -0.08 -0.14 -0.04 1.46 1.24 3ioiA1 LYS 124 HD2 0.02 0.00 0.01 -0.04 1.69 1.69 3ioiA1 LYS 124 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 3ioiA1 LYS 124 HE2 0.05 -0.01 0.06 -0.04 2.99 3.05 3ioiA1 LYS 124 HE3 0.03 0.01 0.04 -0.04 2.99 3.04 3ioiA1 LYS 125 H 0.16 0.17 0.24 -0.55 8.42 8.44 3ioiA1 LYS 125 HA 0.03 0.11 0.23 -0.75 4.32 3.94 3ioiA1 LYS 125 HB2 0.12 0.02 0.11 -0.04 1.87 2.07 3ioiA1 LYS 125 HB3 -0.03 0.06 0.12 -0.04 1.79 1.90 3ioiA1 LYS 125 HG2 0.08 -0.05 0.12 -0.04 1.46 1.56 3ioiA1 LYS 125 HG3 0.03 0.06 0.06 -0.04 1.46 1.58 3ioiA1 LYS 125 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 3ioiA1 LYS 125 HD3 0.03 -0.07 -0.09 -0.04 1.68 1.51 3ioiA1 LYS 125 HE2 0.03 -0.04 0.01 -0.04 2.99 2.94 3ioiA1 LYS 125 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 3ioiA1 TYR 126 H 0.43 0.36 -0.40 -0.55 8.29 8.12 3ioiA1 TYR 126 HA 0.21 0.11 0.28 -0.75 4.56 4.40 3ioiA1 TYR 126 HB2 0.13 0.05 0.07 -0.04 3.06 3.26 3ioiA1 TYR 126 HB3 0.23 0.02 0.11 -0.04 2.98 3.30 3ioiA1 TYR 126 HD2 0.08 -0.07 0.07 -0.04 7.15 7.19 3ioiA1 TYR 126 HE2 0.02 -0.00 0.04 -0.04 6.85 6.87 3ioiA1 VAL 127 H 0.12 0.37 -0.60 -0.55 8.24 7.59 3ioiA1 VAL 127 HA 0.08 0.05 0.41 -0.75 4.13 3.92 3ioiA1 VAL 127 HB 0.02 0.09 -0.05 -0.04 2.12 2.15 3ioiA1 VAL 127 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 3ioiA1 VAL 127 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 3ioiA1 ALA 128 H -0.09 0.45 -0.29 -0.55 8.40 7.93 3ioiA1 ALA 128 HA -0.09 0.07 0.37 -0.75 4.34 3.94 3ioiA1 ALA 128 HB3 -0.30 0.01 0.10 -0.04 1.41 1.18 3ioiA1 PHE 129 H -0.00 0.41 -0.43 -0.55 8.34 7.77 3ioiA1 PHE 129 HA 0.01 0.10 0.62 -0.75 4.62 4.59 3ioiA1 PHE 129 HB2 0.02 0.10 -0.02 -0.04 3.15 3.21 3ioiA1 PHE 129 HB3 0.03 0.19 0.10 -0.04 3.06 3.34 3ioiA1 PHE 129 HD2 -0.06 0.03 0.04 -0.04 7.28 7.24 3ioiA1 PHE 129 HE2 -0.61 0.06 -0.09 -0.04 7.38 6.71 3ioiA1 PHE 129 HZ -0.25 -0.06 0.00 -0.04 7.32 6.97 3ioiA1 LEU 130 H 0.08 0.54 -0.27 -0.55 8.37 8.17 3ioiA1 LEU 130 HA 0.13 0.05 0.21 -0.75 4.35 3.99 3ioiA1 LEU 130 HB2 0.04 0.20 0.17 -0.04 1.64 2.00 3ioiA1 LEU 130 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.61 3ioiA1 LEU 130 HG 0.05 -0.02 0.03 -0.04 1.64 1.66 3ioiA1 LEU 130 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 3ioiA1 LEU 130 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 3ioiA1 LYS 131 H 0.06 0.22 -0.17 -0.55 8.42 7.98 3ioiA1 LYS 131 HA 0.04 0.07 0.34 -0.75 4.32 4.02 3ioiA1 LYS 131 HB2 0.02 0.04 0.10 -0.04 1.87 1.98 3ioiA1 LYS 131 HB3 0.03 0.03 0.13 -0.04 1.79 1.93 3ioiA1 LYS 131 HG2 0.01 0.01 -0.02 -0.04 1.46 1.43 3ioiA1 LYS 131 HG3 0.03 -0.00 -0.27 -0.04 1.46 1.17 3ioiA1 LYS 131 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 3ioiA1 LYS 131 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3ioiA1 LYS 131 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.95 3ioiA1 LYS 131 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 3ioiA1 LEU 132 H 0.10 0.18 -0.11 -0.55 8.37 7.99 3ioiA1 LEU 132 HA 0.08 0.03 0.43 -0.75 4.35 4.14 3ioiA1 LEU 132 HB2 0.08 -0.02 0.09 -0.04 1.64 1.75 3ioiA1 LEU 132 HB3 0.15 0.11 0.09 -0.04 1.64 1.95 3ioiA1 LEU 132 HG 0.10 0.00 -0.10 -0.04 1.64 1.60 3ioiA1 LEU 132 HD13 0.07 -0.01 0.04 -0.04 0.93 0.99 3ioiA1 LEU 132 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88 3ioiA1 PHE 133 H 0.29 0.45 -0.12 -0.55 8.34 8.40 3ioiA1 PHE 133 HA 0.16 0.03 0.52 -0.75 4.62 4.58 3ioiA1 PHE 133 HB2 0.10 0.24 0.25 -0.04 3.15 3.69 3ioiA1 PHE 133 HB3 0.08 -0.02 0.20 -0.04 3.06 3.28 3ioiA1 PHE 133 HD2 0.05 0.06 -0.13 -0.04 7.28 7.22 3ioiA1 PHE 133 HE2 0.13 0.02 -0.14 -0.04 7.38 7.36 3ioiA1 PHE 133 HZ 0.02 -0.01 -0.16 -0.04 7.32 7.13 3ioiA1 LEU 134 H 0.21 0.72 -0.07 -0.55 8.37 8.69 3ioiA1 LEU 134 HA -0.12 0.02 0.34 -0.75 4.35 3.84 3ioiA1 LEU 134 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 3ioiA1 LEU 134 HB3 -0.19 -0.04 -0.06 -0.04 1.64 1.31 3ioiA1 LEU 134 HG 0.20 0.03 0.04 -0.04 1.64 1.86 3ioiA1 LEU 134 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.73 3ioiA1 LEU 134 HD23 -0.34 -0.02 -0.08 -0.04 0.89 0.41 3ioiA1 GLU 135 H 0.03 0.64 0.01 -0.55 8.60 8.74 3ioiA1 GLU 135 HA -0.01 0.05 0.51 -0.75 4.29 4.08 3ioiA1 GLU 135 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 3ioiA1 GLU 135 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 3ioiA1 GLU 135 HG2 0.01 0.09 0.12 -0.04 2.34 2.52 3ioiA1 GLU 135 HG3 0.02 -0.06 -0.00 -0.04 2.34 2.25 3ioiA1 THR 136 H 0.06 0.58 -0.15 -0.55 8.28 8.23 3ioiA1 THR 136 HA 0.08 0.07 0.61 -0.75 4.39 4.39 3ioiA1 THR 136 HB 0.32 0.20 0.22 -0.04 4.32 5.01 3ioiA1 THR 136 HG23 0.12 -0.00 0.09 -0.04 1.22 1.39 3ioiA1 ALA 137 H -0.07 0.51 -0.11 -0.55 8.40 8.18 3ioiA1 ALA 137 HA -0.82 -0.05 0.49 -0.75 4.34 3.21 3ioiA1 ALA 137 HB3 -0.29 0.04 0.09 -0.04 1.41 1.21 3ioiA1 GLU 138 H -0.04 0.53 -0.25 -0.55 8.60 8.28 3ioiA1 GLU 138 HA 0.03 0.03 0.42 -0.75 4.29 4.02 3ioiA1 GLU 138 HB2 -0.02 0.19 0.16 -0.04 2.09 2.38 3ioiA1 GLU 138 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.88 3ioiA1 GLU 138 HG2 0.00 0.12 0.04 -0.04 2.34 2.46 3ioiA1 GLU 138 HG3 0.00 0.14 0.04 -0.04 2.34 2.48 3ioiA1 LYS 139 H -0.10 0.27 -0.40 -0.55 8.42 7.64 3ioiA1 LYS 139 HA -0.17 0.08 0.62 -0.75 4.32 4.09 3ioiA1 LYS 139 HB2 -0.36 0.10 0.09 -0.04 1.87 1.66 3ioiA1 LYS 139 HB3 -0.56 -0.08 0.02 -0.04 1.79 1.14 3ioiA1 LYS 139 HG2 -0.10 -0.03 -0.05 -0.04 1.46 1.24 3ioiA1 LYS 139 HG3 -0.07 0.19 0.06 -0.04 1.46 1.59 3ioiA1 LYS 139 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 3ioiA1 LYS 139 HD3 -0.12 -0.03 -0.00 -0.04 1.68 1.49 3ioiA1 LYS 139 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 3ioiA1 LYS 139 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 3ioiA1 HIS 140 H -0.12 0.27 -0.23 -0.55 8.41 7.79 3ioiA1 HIS 140 HA -0.02 0.17 0.92 -0.75 4.63 4.94 3ioiA1 HIS 140 HB2 -0.01 0.08 -0.11 -0.04 3.26 3.19 3ioiA1 HIS 140 HB3 0.05 0.04 -0.25 -0.04 3.20 3.00 3ioiA1 HIS 140 HD2 0.12 0.15 -0.24 -0.04 6.97 6.95 3ioiA1 HIS 140 HE1 0.07 -0.02 -0.14 -0.04 7.75 7.61 3ioiA1 PHE 141 H -0.14 0.71 0.15 -0.55 8.34 8.51 3ioiA1 PHE 141 HA -0.35 0.24 0.86 -0.75 4.62 4.62 3ioiA1 PHE 141 HB2 -1.34 -0.08 0.07 -0.04 3.15 1.76 3ioiA1 PHE 141 HB3 -0.49 0.12 0.19 -0.04 3.06 2.84 3ioiA1 PHE 141 HD2 -0.25 0.00 -0.11 -0.04 7.28 6.88 3ioiA1 PHE 141 HE2 -0.11 -0.01 -0.20 -0.04 7.38 7.02 3ioiA1 PHE 141 HZ -0.06 -0.01 -0.21 -0.04 7.32 7.00 3ioiA1 MET 142 H -0.54 0.59 0.36 -0.55 8.47 8.32 3ioiA1 MET 142 HA -0.36 -0.14 0.29 -0.75 4.52 3.55 3ioiA1 MET 142 HB2 -0.55 0.20 -0.24 -0.04 2.15 1.52 3ioiA1 MET 142 HB3 -0.36 -0.03 0.01 -0.04 2.03 1.61 3ioiA1 MET 142 HG2 -2.28 -0.01 -0.24 -0.04 2.63 0.06 3ioiA1 MET 142 HG3 -1.07 0.03 -0.21 -0.04 2.56 1.27 3ioiA1 MET 142 HE3 -0.50 0.01 -0.29 -0.04 2.10 1.27 3ioiA1 VAL 143 H -0.12 0.03 -0.42 -0.55 8.24 7.19 3ioiA1 VAL 143 HA -0.06 0.14 0.27 -0.75 4.13 3.73 3ioiA1 VAL 143 HB -0.00 -0.10 -0.02 -0.04 2.12 1.96 3ioiA1 VAL 143 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.78 3ioiA1 VAL 143 HG23 -0.06 0.05 -0.34 -0.04 0.95 0.56 3ioiA1 GLY 144 H -0.06 0.21 0.16 -0.55 8.43 8.20 3ioiA1 GLY 144 HA2 -0.11 -0.03 0.34 -0.51 4.01 3.71 3ioiA1 GLY 144 HA3 -0.17 0.10 0.77 -0.51 4.01 4.19 3ioiA1 HIS 145 H -0.02 0.53 -0.11 -0.55 8.41 8.26 3ioiA1 HIS 145 HA -0.03 0.13 0.85 -0.75 4.63 4.82 3ioiA1 HIS 145 HB2 -0.16 0.08 -0.04 -0.04 3.26 3.11 3ioiA1 HIS 145 HB3 -0.08 0.09 0.05 -0.04 3.20 3.22 3ioiA1 HIS 145 HD2 -0.12 0.05 -0.35 -0.04 6.97 6.50 3ioiA1 HIS 145 HE1 0.08 0.04 -0.01 -0.04 7.75 7.81 3ioiA1 ARG 146 H 0.08 0.25 0.21 -0.55 8.46 8.44 3ioiA1 ARG 146 HA -0.01 0.29 0.77 -0.75 4.34 4.64 3ioiA1 ARG 146 HB2 0.05 0.07 0.26 -0.04 1.90 2.24 3ioiA1 ARG 146 HB3 0.02 -0.00 0.07 -0.04 1.80 1.85 3ioiA1 ARG 146 HG2 0.01 -0.01 0.08 -0.04 1.67 1.71 3ioiA1 ARG 146 HG3 0.02 -0.06 0.06 -0.04 1.67 1.65 3ioiA1 ARG 146 HD2 0.05 0.10 -0.13 -0.04 3.22 3.20 3ioiA1 ARG 146 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.19 3ioiA1 VAL 147 H -0.06 0.52 0.42 -0.55 8.24 8.57 3ioiA1 VAL 147 HA -0.04 0.26 1.07 -0.75 4.13 4.67 3ioiA1 VAL 147 HB -0.19 -0.05 0.08 -0.04 2.12 1.93 3ioiA1 VAL 147 HG13 -0.45 -0.02 -0.21 -0.04 0.97 0.24 3ioiA1 VAL 147 HG23 -0.11 0.05 -0.28 -0.04 0.95 0.58 3ioiA1 HIS 148 H -0.00 0.63 0.32 -0.55 8.41 8.82 3ioiA1 HIS 148 HA -0.20 0.22 1.01 -0.75 4.63 4.90 3ioiA1 HIS 148 HB2 -0.07 0.04 -0.13 -0.04 3.26 3.07 3ioiA1 HIS 148 HB3 -0.11 -0.09 0.07 -0.04 3.20 3.02 3ioiA1 HIS 148 HD2 -0.68 0.25 -0.29 -0.04 6.97 6.21 3ioiA1 HIS 148 HE1 0.03 -0.02 -0.10 -0.04 7.75 7.61 3ioiA1 TYR 149 H 0.01 0.75 0.39 -0.55 8.29 8.89 3ioiA1 TYR 149 HA 0.01 0.15 0.88 -0.75 4.56 4.84 3ioiA1 TYR 149 HB2 -0.03 -0.09 0.23 -0.04 3.06 3.12 3ioiA1 TYR 149 HB3 0.02 -0.01 -0.02 -0.04 2.98 2.93 3ioiA1 TYR 149 HD2 0.01 0.04 -0.11 -0.04 7.15 7.04 3ioiA1 TYR 149 HE2 -0.09 -0.01 -0.12 -0.04 6.85 6.59 3ioiA1 TYR 150 H 0.22 0.85 0.39 -0.55 8.29 9.20 3ioiA1 TYR 150 HA -0.04 0.23 1.00 -0.75 4.56 5.00 3ioiA1 TYR 150 HB2 0.09 -0.05 0.17 -0.04 3.06 3.23 3ioiA1 TYR 150 HB3 -0.20 -0.04 -0.00 -0.04 2.98 2.69 3ioiA1 TYR 150 HD2 -0.07 -0.01 -0.12 -0.04 7.15 6.90 3ioiA1 TYR 150 HE2 -0.20 -0.01 -0.11 -0.04 6.85 6.49 3ioiA1 VAL 151 H -0.10 0.72 0.28 -0.55 8.24 8.59 3ioiA1 VAL 151 HA -0.06 0.24 1.00 -0.75 4.13 4.56 3ioiA1 VAL 151 HB -0.07 -0.01 0.14 -0.04 2.12 2.13 3ioiA1 VAL 151 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.65 3ioiA1 VAL 151 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.74 3ioiA1 PHE 152 H -0.07 0.70 0.38 -0.55 8.34 8.80 3ioiA1 PHE 152 HA -0.15 0.37 0.90 -0.75 4.62 4.99 3ioiA1 PHE 152 HB2 -1.13 -0.09 0.17 -0.04 3.15 2.05 3ioiA1 PHE 152 HB3 -0.30 -0.03 -0.03 -0.04 3.06 2.66 3ioiA1 PHE 152 HD2 -0.45 0.08 -0.09 -0.04 7.28 6.78 3ioiA1 PHE 152 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 3ioiA1 PHE 152 HZ 0.15 0.03 -0.14 -0.04 7.32 7.31 3ioiA1 THR 153 H 0.01 0.67 0.34 -0.55 8.28 8.74 3ioiA1 THR 153 HA 0.07 0.09 0.70 -0.75 4.39 4.49 3ioiA1 THR 153 HB 0.01 0.09 -0.30 -0.04 4.32 4.08 3ioiA1 THR 153 HG23 -0.02 0.03 -0.31 -0.04 1.22 0.89 3ioiA1 ASP 154 H 0.05 0.12 0.17 -0.55 8.40 8.19 3ioiA1 ASP 154 HA 0.02 0.45 0.96 -0.75 4.63 5.31 3ioiA1 ASP 154 HB2 0.02 0.02 0.18 -0.04 2.71 2.88 3ioiA1 ASP 154 HB3 0.03 0.04 -0.21 -0.04 2.70 2.52 3ioiA1 GLN 155 H 0.02 0.08 -0.28 -0.55 8.47 7.74 3ioiA1 GLN 155 HA 0.01 0.26 0.89 -0.75 4.36 4.76 3ioiA1 GLN 155 HB2 0.02 0.03 0.14 -0.04 2.15 2.29 3ioiA1 GLN 155 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 3ioiA1 GLN 155 HG2 0.01 0.09 -0.06 -0.04 2.40 2.41 3ioiA1 GLN 155 HG3 0.02 -0.15 -0.47 -0.04 2.39 1.75 3ioiA1 GLN 155 HE21 0.04 0.42 0.07 -0.04 6.97 7.47 3ioiA1 GLN 155 HE22 0.04 -0.29 0.07 -0.04 7.69 7.47 3ioiA1 PRO 156 HA -0.01 0.08 0.29 -0.51 4.44 4.28 3ioiA1 PRO 156 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.26 3ioiA1 PRO 156 HB3 -0.02 0.07 0.02 -0.04 2.02 2.05 3ioiA1 PRO 156 HG2 -0.01 0.07 0.00 -0.04 2.03 2.05 3ioiA1 PRO 156 HG3 -0.02 0.05 -0.07 -0.04 2.03 1.95 3ioiA1 PRO 156 HD2 -0.00 0.14 0.06 -0.04 3.68 3.83 3ioiA1 PRO 156 HD3 -0.00 0.14 -0.48 -0.04 3.65 3.27 3ioiA1 ALA 157 H -0.01 0.07 -0.31 -0.55 8.40 7.61 3ioiA1 ALA 157 HA -0.01 0.18 0.44 -0.75 4.34 4.19 3ioiA1 ALA 157 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 3ioiA1 ALA 158 H -0.00 0.36 -0.41 -0.55 8.40 7.80 3ioiA1 ALA 158 HA -0.01 0.13 0.58 -0.75 4.34 4.29 3ioiA1 ALA 158 HB3 0.00 -0.02 0.03 -0.04 1.41 1.39 3ioiA1 VAL 159 H -0.01 0.31 -0.38 -0.55 8.24 7.61 3ioiA1 VAL 159 HA -0.00 0.03 0.49 -0.75 4.13 3.90 3ioiA1 VAL 159 HB -0.02 0.09 0.09 -0.04 2.12 2.24 3ioiA1 VAL 159 HG13 -0.03 0.03 -0.13 -0.04 0.97 0.80 3ioiA1 VAL 159 HG23 -0.02 -0.04 -0.02 -0.04 0.95 0.84 3ioiA1 PRO 160 HA -0.01 0.06 0.31 -0.51 4.44 4.29 3ioiA1 PRO 160 HB2 -0.00 0.07 -0.16 -0.04 2.28 2.15 3ioiA1 PRO 160 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 3ioiA1 PRO 160 HG2 -0.00 0.03 -0.13 -0.04 2.03 1.89 3ioiA1 PRO 160 HG3 0.02 -0.11 -0.15 -0.04 2.03 1.75 3ioiA1 PRO 160 HD2 -0.00 0.02 0.15 -0.04 3.68 3.80 3ioiA1 PRO 160 HD3 0.00 0.25 0.24 -0.04 3.65 4.10 3ioiA1 ARG 161 H -0.01 0.11 0.10 -0.55 8.46 8.11 3ioiA1 ARG 161 HA -0.02 0.12 0.63 -0.75 4.34 4.31 3ioiA1 ARG 161 HB2 -0.01 -0.04 0.17 -0.04 1.90 1.98 3ioiA1 ARG 161 HB3 -0.01 0.01 0.00 -0.04 1.80 1.76 3ioiA1 ARG 161 HG2 -0.01 0.08 -0.02 -0.04 1.67 1.68 3ioiA1 ARG 161 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.68 3ioiA1 ARG 161 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 3ioiA1 ARG 161 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 3ioiA1 VAL 162 H -0.03 0.28 0.10 -0.55 8.24 8.04 3ioiA1 VAL 162 HA -0.02 0.12 0.84 -0.75 4.13 4.32 3ioiA1 VAL 162 HB -0.07 -0.01 -0.04 -0.04 2.12 1.97 3ioiA1 VAL 162 HG13 -0.04 0.03 -0.26 -0.04 0.97 0.65 3ioiA1 VAL 162 HG23 -0.02 0.01 -0.27 -0.04 0.95 0.63 3ioiA1 THR 163 H -0.01 0.13 0.07 -0.55 8.28 7.91 3ioiA1 THR 163 HA -0.01 0.06 0.53 -0.75 4.39 4.22 3ioiA1 THR 163 HB -0.01 -0.01 0.08 -0.04 4.32 4.34 3ioiA1 THR 163 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 3ioiA1 LEU 164 H -0.00 0.14 0.19 -0.55 8.37 8.15 3ioiA1 LEU 164 HA 0.03 0.14 0.82 -0.75 4.35 4.59 3ioiA1 LEU 164 HB2 0.02 0.03 0.05 -0.04 1.64 1.70 3ioiA1 LEU 164 HB3 0.07 0.04 -0.03 -0.04 1.64 1.68 3ioiA1 LEU 164 HG 0.01 0.07 -0.05 -0.04 1.64 1.62 3ioiA1 LEU 164 HD13 0.09 -0.00 -0.22 -0.04 0.93 0.75 3ioiA1 LEU 164 HD23 0.03 0.01 -0.35 -0.04 0.89 0.54 3ioiA1 GLY 165 H 0.02 0.13 0.12 -0.55 8.43 8.15 3ioiA1 GLY 165 HA2 -0.01 0.02 0.55 -0.51 4.01 4.06 3ioiA1 GLY 165 HA3 -0.01 0.07 0.34 -0.51 4.01 3.90 3ioiA1 THR 166 H -0.02 0.05 0.15 -0.55 8.28 7.92 3ioiA1 THR 166 HA -0.02 0.06 0.41 -0.75 4.39 4.09 3ioiA1 THR 166 HB -0.02 -0.01 0.15 -0.04 4.32 4.40 3ioiA1 THR 166 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.15 3ioiA1 GLY 167 H -0.02 0.10 0.19 -0.55 8.43 8.15 3ioiA1 GLY 167 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.78 3ioiA1 GLY 167 HA3 -0.03 0.12 0.43 -0.51 4.01 4.03 3ioiA1 ARG 168 H -0.03 0.26 -0.11 -0.55 8.46 8.03 3ioiA1 ARG 168 HA -0.08 0.31 1.09 -0.75 4.34 4.90 3ioiA1 ARG 168 HB2 0.02 0.03 -0.01 -0.04 1.90 1.90 3ioiA1 ARG 168 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.72 3ioiA1 ARG 168 HG2 -0.06 0.07 -0.13 -0.04 1.67 1.51 3ioiA1 ARG 168 HG3 -0.03 0.14 -0.51 -0.04 1.67 1.23 3ioiA1 ARG 168 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.08 3ioiA1 ARG 168 HD3 0.01 -0.21 -0.02 -0.04 3.22 2.95 3ioiA1 GLN 169 H -0.16 0.61 0.43 -0.55 8.47 8.81 3ioiA1 GLN 169 HA -0.07 0.15 0.83 -0.75 4.36 4.52 3ioiA1 GLN 169 HB2 -0.25 -0.03 0.10 -0.04 2.15 1.93 3ioiA1 GLN 169 HB3 -0.18 0.04 -0.15 -0.04 2.02 1.69 3ioiA1 GLN 169 HG2 -0.48 0.11 0.05 -0.04 2.40 2.05 3ioiA1 GLN 169 HG3 -1.36 -0.06 -0.18 -0.04 2.39 0.75 3ioiA1 GLN 169 HE21 -0.10 -0.02 -0.06 -0.04 6.97 6.76 3ioiA1 GLN 169 HE22 -0.33 0.01 -0.10 -0.04 7.69 7.23 3ioiA1 LEU 170 H -0.07 0.25 0.21 -0.55 8.37 8.21 3ioiA1 LEU 170 HA 0.08 0.23 1.08 -0.75 4.35 4.99 3ioiA1 LEU 170 HB2 0.08 0.01 -0.13 -0.04 1.64 1.56 3ioiA1 LEU 170 HB3 -0.01 -0.00 0.07 -0.04 1.64 1.66 3ioiA1 LEU 170 HG 0.03 0.04 -0.06 -0.04 1.64 1.62 3ioiA1 LEU 170 HD13 -0.17 -0.00 -0.09 -0.04 0.93 0.63 3ioiA1 LEU 170 HD23 -0.03 -0.02 -0.39 -0.04 0.89 0.42 3ioiA1 SER 171 H 0.01 0.77 0.34 -0.55 8.46 9.04 3ioiA1 SER 171 HA 0.01 0.15 0.95 -0.75 4.49 4.85 3ioiA1 SER 171 HB2 0.07 0.01 0.11 -0.04 3.95 4.10 3ioiA1 SER 171 HB3 0.08 0.01 -0.05 -0.04 3.93 3.93 3ioiA1 VAL 172 H -0.02 0.20 0.15 -0.55 8.24 8.01 3ioiA1 VAL 172 HA -0.10 0.22 0.98 -0.75 4.13 4.48 3ioiA1 VAL 172 HB -0.04 -0.02 0.14 -0.04 2.12 2.17 3ioiA1 VAL 172 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.73 3ioiA1 VAL 172 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.83 3ioiA1 LEU 173 H -0.24 0.82 0.30 -0.55 8.37 8.70 3ioiA1 LEU 173 HA -0.11 0.14 0.91 -0.75 4.35 4.53 3ioiA1 LEU 173 HB2 -0.71 -0.08 0.01 -0.04 1.64 0.82 3ioiA1 LEU 173 HB3 -0.20 0.03 -0.03 -0.04 1.64 1.40 3ioiA1 LEU 173 HG -0.38 0.02 -0.32 -0.04 1.64 0.92 3ioiA1 LEU 173 HD13 -0.73 -0.01 -0.15 -0.04 0.93 0.01 3ioiA1 LEU 173 HD23 -0.06 0.05 -0.23 -0.04 0.89 0.61 3ioiA1 GLU 174 H -0.05 0.16 0.13 -0.55 8.60 8.29 3ioiA1 GLU 174 HA -0.02 0.29 0.70 -0.75 4.29 4.51 3ioiA1 GLU 174 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.06 3ioiA1 GLU 174 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.02 3ioiA1 GLU 174 HG2 -0.01 0.04 -0.13 -0.04 2.34 2.20 3ioiA1 GLU 174 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 3ioiA1 VAL 175 H 0.02 0.59 0.25 -0.55 8.24 8.55 3ioiA1 VAL 175 HA -0.03 0.17 0.76 -0.75 4.13 4.28 3ioiA1 VAL 175 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 3ioiA1 VAL 175 HG13 0.14 0.03 -0.26 -0.04 0.97 0.83 3ioiA1 VAL 175 HG23 0.11 0.01 -0.37 -0.04 0.95 0.65 3ioiA1 ARG 176 H -0.02 0.11 0.11 -0.55 8.46 8.10 3ioiA1 ARG 176 HA -0.00 0.13 0.74 -0.75 4.34 4.45 3ioiA1 ARG 176 HB2 -0.00 0.06 0.08 -0.04 1.90 2.00 3ioiA1 ARG 176 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 3ioiA1 ARG 176 HG2 -0.02 -0.10 0.12 -0.04 1.67 1.63 3ioiA1 ARG 176 HG3 -0.00 0.07 -0.11 -0.04 1.67 1.59 3ioiA1 ARG 176 HD2 -0.00 0.03 0.00 -0.04 3.22 3.22 3ioiA1 ARG 176 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 3ioiA1 ALA 177 H 0.01 0.14 0.10 -0.55 8.40 8.10 3ioiA1 ALA 177 HA 0.02 0.09 0.41 -0.75 4.34 4.11 3ioiA1 ALA 177 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3ioiA1 MET 186 HA -0.02 -0.08 0.29 -0.75 4.52 3.97 3ioiA1 MET 186 HB2 -0.02 0.04 0.09 -0.04 2.15 2.22 3ioiA1 MET 186 HB3 0.02 0.01 0.02 -0.04 2.03 2.03 3ioiA1 MET 186 HG2 0.12 -0.24 0.13 -0.04 2.63 2.60 3ioiA1 MET 186 HG3 -0.07 0.06 0.08 -0.04 2.56 2.59 3ioiA1 MET 186 HE3 0.17 -0.02 -0.00 -0.04 2.10 2.20 3ioiA1 ARG 187 H -0.08 0.28 0.13 -0.55 8.46 8.24 3ioiA1 ARG 187 HA -0.05 -0.01 0.28 -0.75 4.34 3.80 3ioiA1 ARG 187 HB2 -0.08 0.06 -0.07 -0.04 1.90 1.77 3ioiA1 ARG 187 HB3 -0.04 -0.01 0.12 -0.04 1.80 1.83 3ioiA1 ARG 187 HG2 0.01 -0.00 0.05 -0.04 1.67 1.69 3ioiA1 ARG 187 HG3 -0.02 0.02 0.15 -0.04 1.67 1.77 3ioiA1 ARG 187 HD2 -0.01 0.03 0.07 -0.04 3.22 3.27 3ioiA1 ARG 187 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 3ioiA1 ARG 188 H -0.30 0.20 -0.65 -0.55 8.46 7.16 3ioiA1 ARG 188 HA -0.89 0.08 0.57 -0.75 4.34 3.35 3ioiA1 ARG 188 HB2 -0.32 0.05 -0.01 -0.04 1.90 1.58 3ioiA1 ARG 188 HB3 -0.69 0.05 -0.05 -0.04 1.80 1.07 3ioiA1 ARG 188 HG2 -1.91 -0.01 -0.04 -0.04 1.67 -0.34 3ioiA1 ARG 188 HG3 -0.54 -0.02 -0.06 -0.04 1.67 1.01 3ioiA1 ARG 188 HD2 -0.42 0.06 -0.06 -0.04 3.22 2.76 3ioiA1 ARG 188 HD3 -0.35 -0.03 -0.01 -0.04 3.22 2.79 3ioiA1 MET 189 H -0.13 0.51 0.03 -0.55 8.47 8.34 3ioiA1 MET 189 HA -0.04 0.09 0.31 -0.75 4.52 4.12 3ioiA1 MET 189 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.14 3ioiA1 MET 189 HB3 -0.04 0.12 0.04 -0.04 2.03 2.12 3ioiA1 MET 189 HG2 -0.05 0.05 0.10 -0.04 2.63 2.69 3ioiA1 MET 189 HG3 -0.06 -0.03 -0.00 -0.04 2.56 2.43 3ioiA1 MET 189 HE3 -0.27 0.00 -0.04 -0.04 2.10 1.75 3ioiA1 GLU 190 H -0.15 0.09 -0.22 -0.55 8.60 7.77 3ioiA1 GLU 190 HA -0.51 0.07 0.37 -0.75 4.29 3.47 3ioiA1 GLU 190 HB2 -0.68 -0.01 0.08 -0.04 2.09 1.44 3ioiA1 GLU 190 HB3 -0.15 0.09 0.08 -0.04 1.99 1.97 3ioiA1 GLU 190 HG2 -0.09 -0.01 -0.18 -0.04 2.34 2.02 3ioiA1 GLU 190 HG3 -0.65 -0.01 0.03 -0.04 2.34 1.67 3ioiA1 MET 191 H -0.07 0.40 -0.27 -0.55 8.47 7.99 3ioiA1 MET 191 HA 0.25 -0.04 0.32 -0.75 4.52 4.30 3ioiA1 MET 191 HB2 0.04 0.01 0.08 -0.04 2.15 2.24 3ioiA1 MET 191 HB3 0.02 0.08 0.10 -0.04 2.03 2.19 3ioiA1 MET 191 HG2 -0.49 -0.01 -0.09 -0.04 2.63 2.00 3ioiA1 MET 191 HG3 -0.28 0.02 -0.24 -0.04 2.56 2.02 3ioiA1 MET 191 HE3 -0.09 -0.00 -0.03 -0.04 2.10 1.94 3ioiA1 ILE 192 H -0.00 0.52 -0.26 -0.55 8.25 7.96 3ioiA1 ILE 192 HA 0.24 0.04 0.29 -0.75 4.18 4.00 3ioiA1 ILE 192 HB 0.06 0.05 0.05 -0.04 1.89 2.01 3ioiA1 ILE 192 HG12 0.16 -0.02 -0.09 -0.04 1.49 1.51 3ioiA1 ILE 192 HG13 0.12 -0.02 -0.04 -0.04 1.21 1.23 3ioiA1 ILE 192 HG23 0.13 -0.00 -0.24 -0.04 0.93 0.77 3ioiA1 ILE 192 HD13 0.11 -0.02 -0.15 -0.04 0.88 0.78 3ioiA1 SER 193 H -0.03 0.39 -0.24 -0.55 8.46 8.04 3ioiA1 SER 193 HA 0.01 0.10 0.35 -0.75 4.49 4.20 3ioiA1 SER 193 HB2 -0.04 -0.01 -0.02 -0.04 3.95 3.84 3ioiA1 SER 193 HB3 -0.04 -0.10 -0.15 -0.04 3.93 3.60 3ioiA1 ASP 194 H -0.09 0.45 -0.04 -0.55 8.40 8.17 3ioiA1 ASP 194 HA -0.13 0.19 0.74 -0.75 4.63 4.68 3ioiA1 ASP 194 HB2 -0.22 -0.04 0.03 -0.04 2.71 2.44 3ioiA1 ASP 194 HB3 -0.41 0.00 0.15 -0.04 2.70 2.40 3ioiA1 PHE 195 H -0.03 0.23 0.12 -0.55 8.34 8.11 3ioiA1 PHE 195 HA -0.06 0.07 0.30 -0.75 4.62 4.18 3ioiA1 PHE 195 HB2 -0.03 0.09 0.16 -0.04 3.15 3.32 3ioiA1 PHE 195 HB3 -0.02 0.02 0.01 -0.04 3.06 3.03 3ioiA1 PHE 195 HD2 -0.04 0.01 -0.01 -0.04 7.28 7.19 3ioiA1 PHE 195 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 3ioiA1 PHE 195 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 3ioiA1 CYS 196 H -0.02 0.27 -0.36 -0.55 8.50 7.84 3ioiA1 CYS 196 HA -0.27 0.15 0.69 -0.75 4.58 4.39 3ioiA1 CYS 196 HB2 -0.34 0.19 -0.00 -0.04 2.97 2.78 3ioiA1 CYS 196 HB3 -1.70 -0.08 0.06 -0.04 2.97 1.22 3ioiA1 GLU 197 H -0.10 0.34 -0.54 -0.55 8.60 7.74 3ioiA1 GLU 197 HA -0.02 0.10 0.20 -0.75 4.29 3.81 3ioiA1 GLU 197 HB2 -0.06 0.26 0.12 -0.04 2.09 2.36 3ioiA1 GLU 197 HB3 -0.06 -0.09 0.09 -0.04 1.99 1.89 3ioiA1 GLU 197 HG2 -0.02 -0.07 -0.14 -0.04 2.34 2.07 3ioiA1 GLU 197 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.33 3ioiA1 ARG 198 H -0.08 0.17 -0.13 -0.55 8.46 7.86 3ioiA1 ARG 198 HA -0.03 0.09 0.38 -0.75 4.34 4.04 3ioiA1 ARG 198 HB2 -0.05 0.00 0.05 -0.04 1.90 1.86 3ioiA1 ARG 198 HB3 -0.03 0.03 -0.03 -0.04 1.80 1.73 3ioiA1 ARG 198 HG2 -0.02 0.02 0.00 -0.04 1.67 1.63 3ioiA1 ARG 198 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.60 3ioiA1 ARG 198 HD2 -0.03 0.02 0.00 -0.04 3.22 3.17 3ioiA1 ARG 198 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 3ioiA1 ARG 199 H -0.16 0.10 -0.23 -0.55 8.46 7.62 3ioiA1 ARG 199 HA -0.04 0.05 0.41 -0.75 4.34 4.00 3ioiA1 ARG 199 HB2 -0.14 -0.01 0.07 -0.04 1.90 1.77 3ioiA1 ARG 199 HB3 -0.43 0.09 0.08 -0.04 1.80 1.49 3ioiA1 ARG 199 HG2 -0.12 0.02 -0.26 -0.04 1.67 1.26 3ioiA1 ARG 199 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 3ioiA1 ARG 199 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3ioiA1 ARG 199 HD3 -0.17 -0.01 -0.06 -0.04 3.22 2.94 3ioiA1 PHE 200 H -0.28 0.62 -0.16 -0.55 8.34 7.97 3ioiA1 PHE 200 HA -0.11 0.02 0.30 -0.75 4.62 4.07 3ioiA1 PHE 200 HB2 -0.07 0.12 0.02 -0.04 3.15 3.18 3ioiA1 PHE 200 HB3 -0.07 -0.05 -0.08 -0.04 3.06 2.81 3ioiA1 PHE 200 HD2 -0.32 0.03 -0.13 -0.04 7.28 6.83 3ioiA1 PHE 200 HE2 -1.08 -0.02 -0.09 -0.04 7.38 6.16 3ioiA1 PHE 200 HZ 0.03 -0.05 -0.10 -0.04 7.32 7.16 3ioiA1 LEU 201 H 0.06 0.43 -0.18 -0.55 8.37 8.13 3ioiA1 LEU 201 HA 0.05 0.03 0.42 -0.75 4.35 4.10 3ioiA1 LEU 201 HB2 0.01 0.08 0.16 -0.04 1.64 1.85 3ioiA1 LEU 201 HB3 0.02 -0.03 0.04 -0.04 1.64 1.62 3ioiA1 LEU 201 HG 0.04 0.03 0.03 -0.04 1.64 1.71 3ioiA1 LEU 201 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 3ioiA1 LEU 201 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3ioiA1 SER 202 H 0.04 0.33 -0.37 -0.55 8.46 7.91 3ioiA1 SER 202 HA 0.03 0.00 0.54 -0.75 4.49 4.31 3ioiA1 SER 202 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 3ioiA1 SER 202 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 3ioiA1 GLU 203 H 0.10 0.28 -0.20 -0.55 8.60 8.23 3ioiA1 GLU 203 HA 0.11 0.19 0.79 -0.75 4.29 4.62 3ioiA1 GLU 203 HB2 0.19 0.02 0.01 -0.04 2.09 2.28 3ioiA1 GLU 203 HB3 0.21 -0.06 -0.03 -0.04 1.99 2.07 3ioiA1 GLU 203 HG2 0.12 0.01 -0.14 -0.04 2.34 2.28 3ioiA1 GLU 203 HG3 0.09 0.08 -0.06 -0.04 2.34 2.40 3ioiA1 VAL 204 H 0.10 0.52 0.12 -0.55 8.24 8.43 3ioiA1 VAL 204 HA 0.10 0.20 0.89 -0.75 4.13 4.56 3ioiA1 VAL 204 HB 0.10 -0.00 -0.01 -0.04 2.12 2.16 3ioiA1 VAL 204 HG13 0.21 -0.02 -0.35 -0.04 0.97 0.77 3ioiA1 VAL 204 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 3ioiA1 ASP 205 H 0.07 0.55 0.36 -0.55 8.40 8.83 3ioiA1 ASP 205 HA -0.10 0.15 0.90 -0.75 4.63 4.82 3ioiA1 ASP 205 HB2 0.09 0.06 0.24 -0.04 2.71 3.07 3ioiA1 ASP 205 HB3 -0.26 -0.05 0.11 -0.04 2.70 2.46 3ioiA1 TYR 206 H 0.13 0.41 0.38 -0.55 8.29 8.67 3ioiA1 TYR 206 HA 0.03 0.11 1.04 -0.75 4.56 4.99 3ioiA1 TYR 206 HB2 0.01 -0.04 0.01 -0.04 3.06 3.00 3ioiA1 TYR 206 HB3 0.06 0.07 -0.04 -0.04 2.98 3.02 3ioiA1 TYR 206 HD2 0.06 0.03 -0.29 -0.04 7.15 6.91 3ioiA1 TYR 206 HE2 0.17 -0.01 -0.19 -0.04 6.85 6.78 3ioiA1 LEU 207 H 0.11 0.71 0.28 -0.55 8.37 8.92 3ioiA1 LEU 207 HA -0.02 0.25 1.03 -0.75 4.35 4.85 3ioiA1 LEU 207 HB2 -0.07 -0.02 -0.02 -0.04 1.64 1.49 3ioiA1 LEU 207 HB3 -0.17 -0.00 -0.18 -0.04 1.64 1.25 3ioiA1 LEU 207 HG -0.18 -0.02 -0.28 -0.04 1.64 1.11 3ioiA1 LEU 207 HD13 -0.22 -0.01 -0.13 -0.04 0.93 0.54 3ioiA1 LEU 207 HD23 -0.76 0.01 -0.08 -0.04 0.89 0.02 3ioiA1 VAL 208 H 0.02 0.66 0.33 -0.55 8.24 8.70 3ioiA1 VAL 208 HA 0.05 0.18 0.98 -0.75 4.13 4.58 3ioiA1 VAL 208 HB 0.18 0.03 0.13 -0.04 2.12 2.41 3ioiA1 VAL 208 HG13 0.26 -0.00 -0.18 -0.04 0.97 1.01 3ioiA1 VAL 208 HG23 0.39 -0.01 -0.26 -0.04 0.95 1.03 3ioiA1 CYS 209 H -0.33 0.82 0.35 -0.55 8.50 8.78 3ioiA1 CYS 209 HA -0.15 0.16 1.01 -0.75 4.58 4.84 3ioiA1 CYS 209 HB2 -1.70 -0.02 0.11 -0.04 2.97 1.32 3ioiA1 CYS 209 HB3 -0.41 -0.03 -0.04 -0.04 2.97 2.45 3ioiA1 VAL 210 H -0.04 0.58 0.32 -0.55 8.24 8.56 3ioiA1 VAL 210 HA 0.00 0.32 0.99 -0.75 4.13 4.68 3ioiA1 VAL 210 HB 0.15 0.06 0.14 -0.04 2.12 2.43 3ioiA1 VAL 210 HG13 -0.65 -0.03 -0.22 -0.04 0.97 0.02 3ioiA1 VAL 210 HG23 0.14 0.01 -0.15 -0.04 0.95 0.91 3ioiA1 ASP 211 H 0.12 0.40 0.28 -0.55 8.40 8.65 3ioiA1 ASP 211 HA 0.02 0.03 0.71 -0.75 4.63 4.64 3ioiA1 ASP 211 HB2 0.02 0.09 0.11 -0.04 2.71 2.89 3ioiA1 ASP 211 HB3 -0.04 -0.13 -0.02 -0.04 2.70 2.47 3ioiA1 VAL 212 H -0.04 0.08 0.22 -0.55 8.24 7.95 3ioiA1 VAL 212 HA -0.46 0.23 0.59 -0.75 4.13 3.74 3ioiA1 VAL 212 HB -0.12 0.08 0.07 -0.04 2.12 2.11 3ioiA1 VAL 212 HG13 0.17 -0.04 0.02 -0.04 0.97 1.07 3ioiA1 VAL 212 HG23 -0.19 0.00 -0.09 -0.04 0.95 0.62 3ioiA1 ASP 213 H -0.20 -0.02 -0.06 -0.55 8.40 7.57 3ioiA1 ASP 213 HA -1.18 0.16 0.50 -0.75 4.63 3.35 3ioiA1 ASP 213 HB2 -0.92 0.11 0.18 -0.04 2.71 2.04 3ioiA1 ASP 213 HB3 -0.97 -0.04 0.12 -0.04 2.70 1.78 3ioiA1 MET 214 H -0.04 0.76 -0.07 -0.55 8.47 8.57 3ioiA1 MET 214 HA -0.31 0.15 0.84 -0.75 4.52 4.45 3ioiA1 MET 214 HB2 -0.12 0.10 -0.27 -0.04 2.15 1.81 3ioiA1 MET 214 HB3 -1.30 0.00 -0.17 -0.04 2.03 0.51 3ioiA1 MET 214 HG2 -0.23 -0.30 -0.85 -0.04 2.63 1.21 3ioiA1 MET 214 HG3 -0.33 0.09 -0.25 -0.04 2.56 2.02 3ioiA1 MET 214 HE3 -0.83 0.01 -0.28 -0.04 2.10 0.96 3ioiA1 GLU 215 H -0.34 0.60 0.27 -0.55 8.60 8.58 3ioiA1 GLU 215 HA 0.02 0.17 0.64 -0.75 4.29 4.36 3ioiA1 GLU 215 HB2 0.07 0.08 0.02 -0.04 2.09 2.22 3ioiA1 GLU 215 HB3 0.04 0.01 -0.17 -0.04 1.99 1.82 3ioiA1 GLU 215 HG2 -0.06 0.04 -0.16 -0.04 2.34 2.12 3ioiA1 GLU 215 HG3 -0.04 -0.06 -0.30 -0.04 2.34 1.90 3ioiA1 PHE 216 H 0.30 0.17 0.10 -0.55 8.34 8.35 3ioiA1 PHE 216 HA 0.18 0.24 1.00 -0.75 4.62 5.29 3ioiA1 PHE 216 HB2 0.13 -0.00 -0.13 -0.04 3.15 3.11 3ioiA1 PHE 216 HB3 0.10 0.09 -0.02 -0.04 3.06 3.19 3ioiA1 PHE 216 HD2 -0.09 0.06 -0.07 -0.04 7.28 7.14 3ioiA1 PHE 216 HE2 -0.73 0.01 -0.08 -0.04 7.38 6.54 3ioiA1 PHE 216 HZ -0.93 -0.00 -0.10 -0.04 7.32 6.25 3ioiA1 ARG 217 H -0.01 0.64 0.23 -0.55 8.46 8.77 3ioiA1 ARG 217 HA -0.04 0.00 0.94 -0.75 4.34 4.48 3ioiA1 ARG 217 HB2 -0.12 0.00 -0.03 -0.04 1.90 1.71 3ioiA1 ARG 217 HB3 -0.04 0.00 0.09 -0.04 1.80 1.81 3ioiA1 ARG 217 HG2 -0.01 -0.02 -0.71 -0.04 1.67 0.90 3ioiA1 ARG 217 HG3 -0.08 -0.06 -0.28 -0.04 1.67 1.21 3ioiA1 ARG 217 HD2 0.02 0.02 -0.11 -0.04 3.22 3.11 3ioiA1 ARG 217 HD3 -0.02 0.00 -0.15 -0.04 3.22 3.01 3ioiA1 ASP 218 H -0.23 0.44 0.30 -0.55 8.40 8.37 3ioiA1 ASP 218 HA -0.39 0.14 0.54 -0.75 4.63 4.17 3ioiA1 ASP 218 HB2 -0.11 0.14 -0.37 -0.04 2.71 2.33 3ioiA1 ASP 218 HB3 -0.07 -0.03 -0.20 -0.04 2.70 2.35 3ioiA1 HIS 219 H 0.16 0.08 0.10 -0.55 8.41 8.21 3ioiA1 HIS 219 HA 0.14 0.21 0.36 -0.75 4.63 4.58 3ioiA1 HIS 219 HB2 0.10 0.05 0.12 -0.04 3.26 3.49 3ioiA1 HIS 219 HB3 0.08 -0.06 0.12 -0.04 3.20 3.30 3ioiA1 HIS 219 HD2 0.16 -0.02 -0.25 -0.04 6.97 6.82 3ioiA1 HIS 219 HE1 0.03 0.03 -0.06 -0.04 7.75 7.70 3ioiA1 VAL 220 H -0.18 0.78 0.28 -0.55 8.24 8.57 3ioiA1 VAL 220 HA 0.10 0.05 0.65 -0.75 4.13 4.18 3ioiA1 VAL 220 HB 0.27 0.00 0.14 -0.04 2.12 2.49 3ioiA1 VAL 220 HG13 0.40 -0.01 -0.13 -0.04 0.97 1.19 3ioiA1 VAL 220 HG23 0.31 0.05 -0.18 -0.04 0.95 1.09 3ioiA1 GLY 221 H -0.21 0.12 -0.01 -0.55 8.43 7.78 3ioiA1 GLY 221 HA2 -0.49 0.20 0.89 -0.51 4.01 4.09 3ioiA1 GLY 221 HA3 -0.35 0.01 0.26 -0.51 4.01 3.42 3ioiA1 VAL 222 H -0.31 0.22 0.07 -0.55 8.24 7.67 3ioiA1 VAL 222 HA -0.73 0.13 0.18 -0.75 4.13 2.96 3ioiA1 VAL 222 HB -1.58 0.07 0.04 -0.04 2.12 0.61 3ioiA1 VAL 222 HG13 -1.05 0.02 -0.06 -0.04 0.97 -0.15 3ioiA1 VAL 222 HG23 -0.15 0.02 -0.24 -0.04 0.95 0.53 3ioiA1 GLU 223 H -0.31 -0.03 -0.49 -0.55 8.60 7.22 3ioiA1 GLU 223 HA -0.34 0.13 0.44 -0.75 4.29 3.77 3ioiA1 GLU 223 HB2 -0.96 0.05 -0.03 -0.04 2.09 1.10 3ioiA1 GLU 223 HB3 -0.90 -0.09 -0.04 -0.04 1.99 0.92 3ioiA1 GLU 223 HG2 -0.51 0.13 -0.38 -0.04 2.34 1.54 3ioiA1 GLU 223 HG3 -1.07 -0.01 -0.18 -0.04 2.34 1.04 3ioiA1 ILE 224 H -0.49 0.41 -0.35 -0.55 8.25 7.27 3ioiA1 ILE 224 HA -0.63 0.12 0.46 -0.75 4.18 3.37 3ioiA1 ILE 224 HB -1.27 -0.02 -0.07 -0.04 1.89 0.48 3ioiA1 ILE 224 HG12 -0.45 0.19 -0.10 -0.04 1.49 1.08 3ioiA1 ILE 224 HG13 -0.54 -0.01 -0.53 -0.04 1.21 0.09 3ioiA1 ILE 224 HG23 -0.66 -0.02 -0.11 -0.04 0.93 0.11 3ioiA1 ILE 224 HD13 -0.09 -0.02 -0.20 -0.04 0.88 0.53 3ioiA1 LEU 225 H -0.58 0.39 -0.37 -0.55 8.37 7.27 3ioiA1 LEU 225 HA -0.33 0.03 0.18 -0.75 4.35 3.47 3ioiA1 LEU 225 HB2 -1.15 0.10 0.02 -0.04 1.64 0.57 3ioiA1 LEU 225 HB3 -1.36 -0.03 -0.11 -0.04 1.64 0.11 3ioiA1 LEU 225 HG -0.72 -0.09 -0.09 -0.04 1.64 0.69 3ioiA1 LEU 225 HD13 -1.00 0.00 -0.11 -0.04 0.93 -0.23 3ioiA1 LEU 225 HD23 -0.40 0.00 -0.22 -0.04 0.89 0.24 3ioiA1 THR 226 H 0.03 0.29 0.13 -0.55 8.28 8.18 3ioiA1 THR 226 HA 0.17 0.12 0.51 -0.75 4.39 4.44 3ioiA1 THR 226 HB 0.02 0.26 -0.60 -0.04 4.32 3.95 3ioiA1 THR 226 HG23 0.18 -0.03 -0.42 -0.04 1.22 0.91 3ioiA1 PRO 227 HA 0.18 -0.08 0.56 -0.51 4.44 4.59 3ioiA1 PRO 227 HB2 0.11 0.07 0.13 -0.04 2.28 2.55 3ioiA1 PRO 227 HB3 0.09 -0.01 0.15 -0.04 2.02 2.21 3ioiA1 PRO 227 HG2 0.10 0.10 0.12 -0.04 2.03 2.31 3ioiA1 PRO 227 HG3 0.12 0.03 0.11 -0.04 2.03 2.25 3ioiA1 PRO 227 HD2 0.13 0.18 0.21 -0.04 3.68 4.16 3ioiA1 PRO 227 HD3 0.17 0.15 0.17 -0.04 3.65 4.10 3ioiA1 LEU 228 H 0.15 0.18 -0.10 -0.55 8.37 8.04 3ioiA1 LEU 228 HA 0.04 0.25 0.92 -0.75 4.35 4.81 3ioiA1 LEU 228 HB2 0.07 0.01 -0.15 -0.04 1.64 1.53 3ioiA1 LEU 228 HB3 0.09 -0.05 0.11 -0.04 1.64 1.74 3ioiA1 LEU 228 HG 0.01 -0.02 -0.20 -0.04 1.64 1.38 3ioiA1 LEU 228 HD13 -0.02 0.04 0.04 -0.04 0.93 0.94 3ioiA1 LEU 228 HD23 0.11 0.03 -0.18 -0.04 0.89 0.81 3ioiA1 PHE 229 H -0.21 0.76 0.32 -0.55 8.34 8.66 3ioiA1 PHE 229 HA -0.01 0.29 1.01 -0.75 4.62 5.16 3ioiA1 PHE 229 HB2 -0.13 0.07 -0.01 -0.04 3.15 3.04 3ioiA1 PHE 229 HB3 -0.07 0.00 -0.13 -0.04 3.06 2.82 3ioiA1 PHE 229 HD2 -0.14 0.02 -0.40 -0.04 7.28 6.72 3ioiA1 PHE 229 HE2 -0.22 -0.00 -0.34 -0.04 7.38 6.77 3ioiA1 PHE 229 HZ 0.26 -0.00 -0.29 -0.04 7.32 7.25 3ioiA1 GLY 230 H 0.09 0.37 0.34 -0.55 8.43 8.69 3ioiA1 GLY 230 HA2 0.03 0.19 0.83 -0.51 4.01 4.55 3ioiA1 GLY 230 HA3 -0.23 0.01 0.39 -0.51 4.01 3.67 3ioiA1 THR 231 H 0.20 0.23 0.24 -0.55 8.28 8.41 3ioiA1 THR 231 HA -0.02 0.14 0.97 -0.75 4.39 4.72 3ioiA1 THR 231 HB 0.14 -0.07 0.07 -0.04 4.32 4.42 3ioiA1 THR 231 HG23 0.02 0.05 -0.29 -0.04 1.22 0.97 3ioiA1 LEU 232 H -0.07 0.69 0.17 -0.55 8.37 8.62 3ioiA1 LEU 232 HA 0.02 0.04 0.49 -0.75 4.35 4.15 3ioiA1 LEU 232 HB2 -0.07 -0.07 0.08 -0.04 1.64 1.54 3ioiA1 LEU 232 HB3 0.09 0.02 -0.01 -0.04 1.64 1.70 3ioiA1 LEU 232 HG -0.26 0.15 -0.01 -0.04 1.64 1.49 3ioiA1 LEU 232 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.67 3ioiA1 LEU 232 HD23 -0.53 -0.01 -0.13 -0.04 0.89 0.17 3ioiA1 HIS 233 H 0.24 0.61 0.40 -0.55 8.41 9.12 3ioiA1 HIS 233 HA 0.15 0.08 0.48 -0.75 4.63 4.59 3ioiA1 HIS 233 HB2 0.23 0.03 -0.24 -0.04 3.26 3.25 3ioiA1 HIS 233 HB3 0.41 -0.02 0.06 -0.04 3.20 3.60 3ioiA1 HIS 233 HD2 0.17 -0.07 -0.01 -0.04 6.97 7.01 3ioiA1 HIS 233 HE1 -0.09 0.06 -0.01 -0.04 7.75 7.67 3ioiA1 PRO 234 HA 0.41 0.09 0.41 -0.51 4.44 4.84 3ioiA1 PRO 234 HB2 -0.70 -0.04 0.05 -0.04 2.28 1.55 3ioiA1 PRO 234 HB3 0.03 0.25 0.32 -0.04 2.02 2.58 3ioiA1 PRO 234 HG2 -0.36 -0.07 0.03 -0.04 2.03 1.59 3ioiA1 PRO 234 HG3 -0.29 0.01 -0.06 -0.04 2.03 1.64 3ioiA1 PRO 234 HD2 -0.73 -0.07 0.22 -0.04 3.68 3.05 3ioiA1 PRO 234 HD3 -0.07 0.41 0.27 -0.04 3.65 4.22 3ioiA1 GLY 235 H 0.62 0.06 -0.30 -0.55 8.43 8.27 3ioiA1 GLY 235 HA2 -0.20 0.16 0.55 -0.51 4.01 4.02 3ioiA1 GLY 235 HA3 -0.29 0.01 0.25 -0.51 4.01 3.47 3ioiA1 PHE 236 H 0.33 0.37 -0.30 -0.55 8.34 8.19 3ioiA1 PHE 236 HA -0.00 0.25 0.90 -0.75 4.62 5.02 3ioiA1 PHE 236 HB2 -0.05 0.04 -0.02 -0.04 3.15 3.09 3ioiA1 PHE 236 HB3 0.01 0.01 0.05 -0.04 3.06 3.09 3ioiA1 PHE 236 HD2 -0.33 -0.03 -0.15 -0.04 7.28 6.74 3ioiA1 PHE 236 HE2 -0.56 0.12 -0.04 -0.04 7.38 6.86 3ioiA1 PHE 236 HZ -0.39 0.03 -0.01 -0.04 7.32 6.91 3ioiA1 TYR 237 H 0.30 0.22 -0.05 -0.55 8.29 8.20 3ioiA1 TYR 237 HA 0.27 0.07 0.30 -0.75 4.56 4.44 3ioiA1 TYR 237 HB2 0.24 0.01 0.10 -0.04 3.06 3.36 3ioiA1 TYR 237 HB3 0.21 0.06 0.05 -0.04 2.98 3.26 3ioiA1 TYR 237 HD2 0.28 0.01 -0.07 -0.04 7.15 7.32 3ioiA1 TYR 237 HE2 0.35 0.06 0.00 -0.04 6.85 7.23 3ioiA1 GLY 238 H -0.36 0.05 -0.40 -0.55 8.43 7.17 3ioiA1 GLY 238 HA2 0.07 0.21 0.77 -0.51 4.01 4.55 3ioiA1 GLY 238 HA3 -0.16 -0.02 0.26 -0.51 4.01 3.57 3ioiA1 SER 239 H 0.20 0.48 -0.35 -0.55 8.46 8.24 3ioiA1 SER 239 HA 0.03 0.10 0.59 -0.75 4.49 4.46 3ioiA1 SER 239 HB2 0.47 0.10 0.02 -0.04 3.95 4.49 3ioiA1 SER 239 HB3 0.13 0.00 -0.01 -0.04 3.93 4.01 3ioiA1 SER 240 H -0.06 0.07 0.15 -0.55 8.46 8.07 3ioiA1 SER 240 HA -0.16 0.00 0.68 -0.75 4.49 4.26 3ioiA1 SER 240 HB2 -0.11 0.00 0.11 -0.04 3.95 3.91 3ioiA1 SER 240 HB3 -0.13 0.00 0.10 -0.04 3.93 3.86 3ioiA1 ARG 241 H -0.35 0.23 0.11 -0.55 8.46 7.90 3ioiA1 ARG 241 HA -2.16 0.05 0.11 -0.75 4.34 1.58 3ioiA1 ARG 241 HB2 -0.15 0.17 -0.06 -0.04 1.90 1.82 3ioiA1 ARG 241 HB3 -0.27 0.09 -0.07 -0.04 1.80 1.52 3ioiA1 ARG 241 HG2 -0.15 -0.10 0.06 -0.04 1.67 1.44 3ioiA1 ARG 241 HG3 -0.16 -0.04 0.01 -0.04 1.67 1.44 3ioiA1 ARG 241 HD2 -0.04 -0.07 -0.13 -0.04 3.22 2.94 3ioiA1 ARG 241 HD3 -0.00 0.19 -0.37 -0.04 3.22 3.00 3ioiA1 GLU 242 H -0.23 -0.01 -0.23 -0.55 8.60 7.58 3ioiA1 GLU 242 HA -0.10 0.16 0.45 -0.75 4.29 4.05 3ioiA1 GLU 242 HB2 -0.09 -0.06 0.00 -0.04 2.09 1.90 3ioiA1 GLU 242 HB3 -0.05 0.01 0.07 -0.04 1.99 1.98 3ioiA1 GLU 242 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 3ioiA1 GLU 242 HG3 -0.06 0.20 0.05 -0.04 2.34 2.49 3ioiA1 ALA 243 H -0.23 0.28 -0.36 -0.55 8.40 7.55 3ioiA1 ALA 243 HA -0.02 0.12 0.53 -0.75 4.34 4.22 3ioiA1 ALA 243 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 3ioiA1 PHE 244 H -0.35 0.34 -0.32 -0.55 8.34 7.46 3ioiA1 PHE 244 HA -0.86 -0.06 0.38 -0.75 4.62 3.33 3ioiA1 PHE 244 HB2 -0.82 0.24 0.05 -0.04 3.15 2.59 3ioiA1 PHE 244 HB3 -1.06 -0.13 -0.11 -0.04 3.06 1.72 3ioiA1 PHE 244 HD2 -0.41 0.01 -0.17 -0.04 7.28 6.67 3ioiA1 PHE 244 HE2 0.07 0.10 -0.39 -0.04 7.38 7.12 3ioiA1 PHE 244 HZ 0.08 0.15 -0.13 -0.04 7.32 7.38 3ioiA1 THR 245 H -1.31 0.05 0.07 -0.55 8.28 6.54 3ioiA1 THR 245 HA -0.02 0.25 0.49 -0.75 4.39 4.35 3ioiA1 THR 245 HB 0.36 -0.05 0.14 -0.04 4.32 4.72 3ioiA1 THR 245 HG23 0.10 0.03 0.01 -0.04 1.22 1.32 3ioiA1 TYR 246 H -0.05 0.35 -0.70 -0.55 8.29 7.34 3ioiA1 TYR 246 HA 0.20 -0.05 0.49 -0.75 4.56 4.45 3ioiA1 TYR 246 HB2 0.07 0.13 -0.12 -0.04 3.06 3.10 3ioiA1 TYR 246 HB3 0.05 0.08 -0.01 -0.04 2.98 3.06 3ioiA1 TYR 246 HD2 0.12 0.03 -0.08 -0.04 7.15 7.18 3ioiA1 TYR 246 HE2 0.06 0.10 0.05 -0.04 6.85 7.02 3ioiA1 GLU 247 H 0.16 0.11 0.10 -0.55 8.60 8.43 3ioiA1 GLU 247 HA 0.09 -0.02 0.62 -0.75 4.29 4.22 3ioiA1 GLU 247 HB2 -0.01 -0.18 0.07 -0.04 2.09 1.94 3ioiA1 GLU 247 HB3 0.01 0.25 -0.24 -0.04 1.99 1.97 3ioiA1 GLU 247 HG2 -0.01 -0.10 -0.13 -0.04 2.34 2.07 3ioiA1 GLU 247 HG3 0.09 0.13 -0.34 -0.04 2.34 2.18 3ioiA1 ARG 248 H 0.10 0.05 0.16 -0.55 8.46 8.22 3ioiA1 ARG 248 HA 0.26 0.32 0.80 -0.75 4.34 4.96 3ioiA1 ARG 248 HB2 0.09 -0.06 0.03 -0.04 1.90 1.93 3ioiA1 ARG 248 HB3 0.14 -0.02 0.12 -0.04 1.80 2.00 3ioiA1 ARG 248 HG2 0.11 0.17 -0.09 -0.04 1.67 1.83 3ioiA1 ARG 248 HG3 0.09 -0.01 -0.01 -0.04 1.67 1.69 3ioiA1 ARG 248 HD2 0.11 -0.09 -0.03 -0.04 3.22 3.16 3ioiA1 ARG 248 HD3 0.15 0.08 -0.45 -0.04 3.22 2.96 3ioiA1 ARG 249 H 0.09 -0.03 -0.03 -0.55 8.46 7.93 3ioiA1 ARG 249 HA -0.05 0.27 0.81 -0.75 4.34 4.62 3ioiA1 ARG 249 HB2 -0.01 -0.09 0.11 -0.04 1.90 1.87 3ioiA1 ARG 249 HB3 -0.05 -0.00 0.03 -0.04 1.80 1.73 3ioiA1 ARG 249 HG2 -0.02 0.10 0.01 -0.04 1.67 1.72 3ioiA1 ARG 249 HG3 0.01 -0.08 -0.02 -0.04 1.67 1.54 3ioiA1 ARG 249 HD2 -0.03 0.04 -0.00 -0.04 3.22 3.19 3ioiA1 ARG 249 HD3 -0.02 0.06 0.01 -0.04 3.22 3.22 3ioiA1 PRO 250 HA -1.16 0.13 0.28 -0.51 4.44 3.17 3ioiA1 PRO 250 HB2 -0.29 0.02 -0.06 -0.04 2.28 1.92 3ioiA1 PRO 250 HB3 -0.55 0.05 0.05 -0.04 2.02 1.53 3ioiA1 PRO 250 HG2 -0.25 0.03 0.07 -0.04 2.03 1.83 3ioiA1 PRO 250 HG3 -0.69 0.07 0.04 -0.04 2.03 1.41 3ioiA1 PRO 250 HD2 -0.18 0.05 0.23 -0.04 3.68 3.73 3ioiA1 PRO 250 HD3 -0.22 0.45 0.33 -0.04 3.65 4.16 3ioiA1 GLN 251 H -0.14 -0.00 -0.51 -0.55 8.47 7.28 3ioiA1 GLN 251 HA -0.07 0.13 0.40 -0.75 4.36 4.06 3ioiA1 GLN 251 HB2 -0.05 -0.07 -0.07 -0.04 2.15 1.93 3ioiA1 GLN 251 HB3 -0.04 0.06 0.01 -0.04 2.02 2.02 3ioiA1 GLN 251 HG2 -0.04 0.04 -0.01 -0.04 2.40 2.35 3ioiA1 GLN 251 HG3 -0.06 0.04 -0.03 -0.04 2.39 2.30 3ioiA1 GLN 251 HE21 -0.08 0.01 -0.01 -0.04 6.97 6.84 3ioiA1 GLN 251 HE22 -0.07 0.04 -0.04 -0.04 7.69 7.58 3ioiA1 SER 252 H -0.03 0.46 -0.35 -0.55 8.46 8.00 3ioiA1 SER 252 HA 0.02 0.16 0.74 -0.75 4.49 4.65 3ioiA1 SER 252 HB2 0.00 0.01 -0.08 -0.04 3.95 3.84 3ioiA1 SER 252 HB3 0.03 0.15 0.01 -0.04 3.93 4.07 3ioiA1 GLN 253 H 0.07 0.16 0.11 -0.55 8.47 8.26 3ioiA1 GLN 253 HA 0.06 0.19 0.45 -0.75 4.36 4.30 3ioiA1 GLN 253 HB2 0.19 -0.06 0.05 -0.04 2.15 2.30 3ioiA1 GLN 253 HB3 0.10 0.03 0.07 -0.04 2.02 2.18 3ioiA1 GLN 253 HG2 0.05 -0.02 0.07 -0.04 2.40 2.46 3ioiA1 GLN 253 HG3 0.04 -0.02 0.11 -0.04 2.39 2.48 3ioiA1 GLN 253 HE21 0.01 0.04 -0.09 -0.04 6.97 6.89 3ioiA1 GLN 253 HE22 0.02 0.03 -0.10 -0.04 7.69 7.60 3ioiA1 ALA 254 H -0.03 -0.08 -0.44 -0.55 8.40 7.31 3ioiA1 ALA 254 HA -0.08 0.22 0.54 -0.75 4.34 4.27 3ioiA1 ALA 254 HB3 -0.51 -0.04 -0.12 -0.04 1.41 0.71 3ioiA1 TYR 255 H 0.12 0.37 -0.56 -0.55 8.29 7.68 3ioiA1 TYR 255 HA -0.03 0.05 0.05 -0.75 4.56 3.88 3ioiA1 TYR 255 HB2 -0.02 0.13 -0.10 -0.04 3.06 3.02 3ioiA1 TYR 255 HB3 -0.03 0.06 -0.02 -0.04 2.98 2.96 3ioiA1 TYR 255 HD2 -0.01 -0.06 -0.42 -0.04 7.15 6.63 3ioiA1 TYR 255 HE2 0.00 0.05 -0.13 -0.04 6.85 6.73 3ioiA1 ILE 256 H -0.22 0.60 0.19 -0.55 8.25 8.26 3ioiA1 ILE 256 HA -0.47 0.15 0.68 -0.75 4.18 3.78 3ioiA1 ILE 256 HB -0.30 -0.06 0.07 -0.04 1.89 1.55 3ioiA1 ILE 256 HG12 -0.33 0.03 -0.04 -0.04 1.49 1.10 3ioiA1 ILE 256 HG13 -0.29 0.18 -0.44 -0.04 1.21 0.62 3ioiA1 ILE 256 HG23 -0.29 0.04 -0.20 -0.04 0.93 0.43 3ioiA1 ILE 256 HD13 -0.87 -0.06 -0.18 -0.04 0.88 -0.26 3ioiA1 PRO 257 HA -0.16 0.07 0.45 -0.51 4.44 4.29 3ioiA1 PRO 257 HB2 -0.07 -0.09 -0.09 -0.04 2.28 1.99 3ioiA1 PRO 257 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 3ioiA1 PRO 257 HG2 -0.11 0.05 -0.00 -0.04 2.03 1.92 3ioiA1 PRO 257 HG3 -0.15 0.06 -0.01 -0.04 2.03 1.90 3ioiA1 PRO 257 HD2 -0.28 0.09 0.11 -0.04 3.68 3.56 3ioiA1 PRO 257 HD3 -0.66 0.24 -0.02 -0.04 3.65 3.17 3ioiA1 LYS 258 H 0.02 0.11 0.16 -0.55 8.42 8.16 3ioiA1 LYS 258 HA 0.03 0.21 0.30 -0.75 4.32 4.11 3ioiA1 LYS 258 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 3ioiA1 LYS 258 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.77 3ioiA1 LYS 258 HG2 0.05 -0.01 0.11 -0.04 1.46 1.58 3ioiA1 LYS 258 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 3ioiA1 LYS 258 HD2 -0.01 -0.09 0.11 -0.04 1.69 1.67 3ioiA1 LYS 258 HD3 0.03 0.11 0.07 -0.04 1.68 1.85 3ioiA1 LYS 258 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 3ioiA1 LYS 258 HE3 0.02 -0.08 0.05 -0.04 2.99 2.94 3ioiA1 ASP 259 H -0.01 -0.01 -0.35 -0.55 8.40 7.49 3ioiA1 ASP 259 HA -0.01 0.19 0.82 -0.75 4.63 4.87 3ioiA1 ASP 259 HB2 -0.01 0.02 0.15 -0.04 2.71 2.83 3ioiA1 ASP 259 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64 3ioiA1 GLU 260 H 0.00 0.55 -0.35 -0.55 8.60 8.26 3ioiA1 GLU 260 HA -0.00 0.16 0.88 -0.75 4.29 4.57 3ioiA1 GLU 260 HB2 -0.09 0.07 -0.02 -0.04 2.09 2.02 3ioiA1 GLU 260 HB3 -0.07 -0.04 0.00 -0.04 1.99 1.85 3ioiA1 GLU 260 HG2 -0.04 0.04 -0.05 -0.04 2.34 2.25 3ioiA1 GLU 260 HG3 -0.05 -0.12 -0.32 -0.04 2.34 1.82 3ioiA1 GLY 261 H 0.03 0.09 0.02 -0.55 8.43 8.02 3ioiA1 GLY 261 HA2 0.14 -0.04 0.33 -0.51 4.01 3.93 3ioiA1 GLY 261 HA3 0.46 0.24 0.76 -0.51 4.01 4.96 3ioiA1 ASP 262 H 0.16 0.10 0.15 -0.55 8.40 8.26 3ioiA1 ASP 262 HA -0.07 0.18 0.83 -0.75 4.63 4.82 3ioiA1 ASP 262 HB2 0.21 -0.04 0.14 -0.04 2.71 2.98 3ioiA1 ASP 262 HB3 -0.14 -0.00 0.03 -0.04 2.70 2.55 3ioiA1 PHE 263 H 0.12 0.15 0.16 -0.55 8.34 8.21 3ioiA1 PHE 263 HA 0.06 0.25 0.72 -0.75 4.62 4.90 3ioiA1 PHE 263 HB2 -0.88 -0.04 -0.19 -0.04 3.15 2.01 3ioiA1 PHE 263 HB3 -0.35 -0.01 -0.11 -0.04 3.06 2.54 3ioiA1 PHE 263 HD2 0.24 0.02 -0.07 -0.04 7.28 7.43 3ioiA1 PHE 263 HE2 0.10 0.01 -0.06 -0.04 7.38 7.38 3ioiA1 PHE 263 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.19 3ioiA1 TYR 264 H -0.46 0.24 0.02 -0.55 8.29 7.53 3ioiA1 TYR 264 HA -0.40 0.18 0.89 -0.75 4.56 4.47 3ioiA1 TYR 264 HB2 -1.92 0.06 -0.01 -0.04 3.06 1.14 3ioiA1 TYR 264 HB3 -0.63 -0.06 0.10 -0.04 2.98 2.36 3ioiA1 TYR 264 HD2 -0.59 -0.03 -0.16 -0.04 7.15 6.33 3ioiA1 TYR 264 HE2 -0.27 -0.02 -0.27 -0.04 6.85 6.25 3ioiA1 TYR 265 H -0.26 0.21 0.02 -0.55 8.29 7.70 3ioiA1 TYR 265 HA 0.02 0.24 0.69 -0.75 4.56 4.76 3ioiA1 TYR 265 HB2 -0.09 -0.03 -0.04 -0.04 3.06 2.86 3ioiA1 TYR 265 HB3 0.01 0.01 0.02 -0.04 2.98 2.98 3ioiA1 TYR 265 HD2 0.02 -0.02 -0.21 -0.04 7.15 6.90 3ioiA1 TYR 265 HE2 0.14 0.04 -0.16 -0.04 6.85 6.83 3ioiA1 GLY 266 H 0.20 0.68 0.26 -0.55 8.43 9.04 3ioiA1 GLY 266 HA2 0.25 0.05 0.64 -0.51 4.01 4.45 3ioiA1 GLY 266 HA3 0.16 0.03 0.30 -0.51 4.01 4.00 3ioiA1 GLY 267 H 0.16 0.15 0.18 -0.55 8.43 8.36 3ioiA1 GLY 267 HA2 0.15 0.13 0.35 -0.51 4.01 4.13 3ioiA1 GLY 267 HA3 0.15 -0.04 0.31 -0.51 4.01 3.92 3ioiA1 ALA 268 H 0.17 0.02 -0.44 -0.55 8.40 7.61 3ioiA1 ALA 268 HA 0.15 0.07 0.32 -0.75 4.34 4.13 3ioiA1 ALA 268 HB3 0.10 -0.00 0.04 -0.04 1.41 1.51 3ioiA1 PHE 269 H 0.37 0.26 -0.44 -0.55 8.34 7.98 3ioiA1 PHE 269 HA 0.07 0.27 0.71 -0.75 4.62 4.91 3ioiA1 PHE 269 HB2 0.29 0.01 -0.31 -0.04 3.15 3.10 3ioiA1 PHE 269 HB3 0.22 -0.09 0.02 -0.04 3.06 3.17 3ioiA1 PHE 269 HD2 0.26 0.26 -0.10 -0.04 7.28 7.66 3ioiA1 PHE 269 HE2 0.24 -0.03 -0.11 -0.04 7.38 7.44 3ioiA1 PHE 269 HZ 0.05 -0.05 -0.13 -0.04 7.32 7.16 3ioiA1 PHE 270 H -0.15 0.55 0.29 -0.55 8.34 8.49 3ioiA1 PHE 270 HA -0.22 0.15 0.59 -0.75 4.62 4.38 3ioiA1 PHE 270 HB2 -0.25 0.13 0.29 -0.04 3.15 3.29 3ioiA1 PHE 270 HB3 -0.06 -0.01 0.02 -0.04 3.06 2.98 3ioiA1 PHE 270 HD2 -0.09 0.05 -0.15 -0.04 7.28 7.05 3ioiA1 PHE 270 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.18 3ioiA1 PHE 270 HZ -0.06 -0.08 -0.11 -0.04 7.32 7.03 3ioiA1 GLY 271 H -0.87 0.61 0.38 -0.55 8.43 8.00 3ioiA1 GLY 271 HA2 -0.26 -0.00 0.39 -0.51 4.01 3.62 3ioiA1 GLY 271 HA3 -0.50 0.10 0.72 -0.51 4.01 3.81 3ioiA1 GLY 272 H 0.06 0.56 0.37 -0.55 8.43 8.88 3ioiA1 GLY 272 HA2 0.25 0.15 0.26 -0.51 4.01 4.16 3ioiA1 GLY 272 HA3 0.06 0.20 0.64 -0.51 4.01 4.40 3ioiA1 SER 273 H 0.15 0.38 0.41 -0.55 8.46 8.86 3ioiA1 SER 273 HA -0.18 0.26 0.86 -0.75 4.49 4.68 3ioiA1 SER 273 HB2 -0.14 0.07 0.27 -0.04 3.95 4.11 3ioiA1 SER 273 HB3 -0.03 0.06 0.23 -0.04 3.93 4.14 3ioiA1 VAL 274 H -0.11 0.56 0.21 -0.55 8.24 8.35 3ioiA1 VAL 274 HA -0.02 0.04 0.31 -0.75 4.13 3.71 3ioiA1 VAL 274 HB -0.02 0.03 0.09 -0.04 2.12 2.18 3ioiA1 VAL 274 HG13 0.06 -0.02 -0.26 -0.04 0.97 0.71 3ioiA1 VAL 274 HG23 -0.02 0.09 -0.33 -0.04 0.95 0.66 3ioiA1 GLN 275 H -0.03 0.15 -0.11 -0.55 8.47 7.94 3ioiA1 GLN 275 HA 0.00 0.08 0.34 -0.75 4.36 4.03 3ioiA1 GLN 275 HB2 -0.01 0.06 0.11 -0.04 2.15 2.27 3ioiA1 GLN 275 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.04 3ioiA1 GLN 275 HG2 0.01 -0.01 -0.26 -0.04 2.40 2.10 3ioiA1 GLN 275 HG3 0.00 0.00 0.02 -0.04 2.39 2.37 3ioiA1 GLN 275 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 3ioiA1 GLN 275 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 3ioiA1 GLU 276 H 0.01 0.10 -0.21 -0.55 8.60 7.94 3ioiA1 GLU 276 HA 0.01 0.05 0.50 -0.75 4.29 4.10 3ioiA1 GLU 276 HB2 0.04 0.20 0.26 -0.04 2.09 2.54 3ioiA1 GLU 276 HB3 0.04 -0.01 0.05 -0.04 1.99 2.03 3ioiA1 GLU 276 HG2 0.03 -0.10 0.07 -0.04 2.34 2.30 3ioiA1 GLU 276 HG3 0.06 -0.00 -0.01 -0.04 2.34 2.34 3ioiA1 VAL 277 H -0.00 0.65 -0.20 -0.55 8.24 8.14 3ioiA1 VAL 277 HA -0.03 0.03 0.45 -0.75 4.13 3.83 3ioiA1 VAL 277 HB -0.01 0.10 0.01 -0.04 2.12 2.18 3ioiA1 VAL 277 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.76 3ioiA1 VAL 277 HG23 -0.01 0.05 -0.17 -0.04 0.95 0.78 3ioiA1 GLN 278 H -0.00 0.69 -0.13 -0.55 8.47 8.48 3ioiA1 GLN 278 HA -0.00 -0.02 0.50 -0.75 4.36 4.08 3ioiA1 GLN 278 HB2 0.00 0.09 0.14 -0.04 2.15 2.34 3ioiA1 GLN 278 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.01 3ioiA1 GLN 278 HG2 0.08 0.02 -0.02 -0.04 2.40 2.44 3ioiA1 GLN 278 HG3 0.06 0.08 0.02 -0.04 2.39 2.51 3ioiA1 GLN 278 HE21 0.08 0.36 0.17 -0.04 6.97 7.53 3ioiA1 GLN 278 HE22 0.21 0.04 -0.06 -0.04 7.69 7.84 3ioiA1 ARG 279 H -0.04 0.54 -0.19 -0.55 8.46 8.22 3ioiA1 ARG 279 HA -0.05 -0.00 0.47 -0.75 4.34 4.00 3ioiA1 ARG 279 HB2 -0.02 0.14 0.18 -0.04 1.90 2.15 3ioiA1 ARG 279 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 3ioiA1 ARG 279 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 3ioiA1 ARG 279 HG3 -0.01 0.16 0.09 -0.04 1.67 1.87 3ioiA1 ARG 279 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.10 3ioiA1 ARG 279 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 3ioiA1 LEU 280 H -0.22 0.63 -0.15 -0.55 8.37 8.08 3ioiA1 LEU 280 HA -1.52 0.03 0.42 -0.75 4.35 2.53 3ioiA1 LEU 280 HB2 -0.53 0.10 0.10 -0.04 1.64 1.28 3ioiA1 LEU 280 HB3 -0.30 0.08 0.17 -0.04 1.64 1.55 3ioiA1 LEU 280 HG -1.03 -0.06 -0.00 -0.04 1.64 0.51 3ioiA1 LEU 280 HD13 -0.30 0.01 -0.03 -0.04 0.93 0.58 3ioiA1 LEU 280 HD23 -0.53 -0.03 -0.30 -0.04 0.89 -0.01 3ioiA1 THR 281 H -0.16 0.75 -0.11 -0.55 8.28 8.21 3ioiA1 THR 281 HA -0.16 -0.02 0.33 -0.75 4.39 3.77 3ioiA1 THR 281 HB -0.03 0.02 0.12 -0.04 4.32 4.39 3ioiA1 THR 281 HG23 0.07 0.03 -0.03 -0.04 1.22 1.24 3ioiA1 ARG 282 H -0.10 0.66 -0.21 -0.55 8.46 8.26 3ioiA1 ARG 282 HA -0.00 0.00 0.44 -0.75 4.34 4.02 3ioiA1 ARG 282 HB2 -0.04 0.00 0.10 -0.04 1.90 1.93 3ioiA1 ARG 282 HB3 -0.05 0.00 0.15 -0.04 1.80 1.86 3ioiA1 ARG 282 HG2 -0.01 -0.04 -0.25 -0.04 1.67 1.33 3ioiA1 ARG 282 HG3 -0.00 0.00 -0.00 -0.04 1.67 1.63 3ioiA1 ARG 282 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 3ioiA1 ARG 282 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 3ioiA1 ALA 283 H -0.14 0.69 -0.16 -0.55 8.40 8.24 3ioiA1 ALA 283 HA -0.01 0.01 0.38 -0.75 4.34 3.97 3ioiA1 ALA 283 HB3 0.01 0.04 0.10 -0.04 1.41 1.53 3ioiA1 CYS 284 H -0.17 0.65 -0.14 -0.55 8.50 8.29 3ioiA1 CYS 284 HA -0.06 0.03 0.34 -0.75 4.58 4.13 3ioiA1 CYS 284 HB2 -0.14 0.07 0.10 -0.04 2.97 2.96 3ioiA1 CYS 284 HB3 -0.10 -0.12 -0.01 -0.04 2.97 2.70 3ioiA1 HIS 285 H 0.00 0.63 -0.22 -0.55 8.41 8.27 3ioiA1 HIS 285 HA -0.13 -0.06 0.35 -0.75 4.63 4.03 3ioiA1 HIS 285 HB2 -0.08 -0.03 -0.08 -0.04 3.26 3.03 3ioiA1 HIS 285 HB3 -0.08 0.14 0.12 -0.04 3.20 3.33 3ioiA1 HIS 285 HD2 -0.07 0.07 -0.08 -0.04 6.97 6.85 3ioiA1 HIS 285 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 3ioiA1 GLN 286 H -0.06 0.69 -0.14 -0.55 8.47 8.42 3ioiA1 GLN 286 HA -0.22 -0.02 0.39 -0.75 4.36 3.75 3ioiA1 GLN 286 HB2 -0.04 0.14 0.17 -0.04 2.15 2.37 3ioiA1 GLN 286 HB3 -0.06 -0.03 0.01 -0.04 2.02 1.90 3ioiA1 GLN 286 HG2 -0.05 -0.06 0.03 -0.04 2.40 2.27 3ioiA1 GLN 286 HG3 -0.01 0.10 0.07 -0.04 2.39 2.51 3ioiA1 GLN 286 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 3ioiA1 GLN 286 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 3ioiA1 ALA 287 H -0.09 0.64 -0.14 -0.55 8.40 8.26 3ioiA1 ALA 287 HA -0.03 0.03 0.45 -0.75 4.34 4.04 3ioiA1 ALA 287 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 3ioiA1 MET 288 H -0.33 0.69 -0.13 -0.55 8.47 8.16 3ioiA1 MET 288 HA -0.26 -0.03 0.53 -0.75 4.52 4.01 3ioiA1 MET 288 HB2 -0.22 0.15 0.16 -0.04 2.15 2.20 3ioiA1 MET 288 HB3 -0.14 -0.07 0.01 -0.04 2.03 1.80 3ioiA1 MET 288 HG2 -0.49 -0.11 0.00 -0.04 2.63 1.99 3ioiA1 MET 288 HG3 -0.92 0.17 0.06 -0.04 2.56 1.83 3ioiA1 MET 288 HE3 -0.03 -0.00 -0.18 -0.04 2.10 1.85 3ioiA1 MET 289 H -0.26 0.58 -0.15 -0.55 8.47 8.09 3ioiA1 MET 289 HA -0.11 0.00 0.56 -0.75 4.52 4.21 3ioiA1 MET 289 HB2 -0.24 0.00 0.17 -0.04 2.15 2.04 3ioiA1 MET 289 HB3 -0.14 0.00 0.05 -0.04 2.03 1.89 3ioiA1 MET 289 HG2 -0.20 0.00 0.02 -0.04 2.63 2.41 3ioiA1 MET 289 HG3 -0.73 0.00 0.05 -0.04 2.56 1.85 3ioiA1 MET 289 HE3 -0.05 0.01 -0.00 -0.04 2.10 2.01 3ioiA1 VAL 290 H -0.09 0.57 -0.06 -0.55 8.24 8.11 3ioiA1 VAL 290 HA -0.04 0.06 0.50 -0.75 4.13 3.90 3ioiA1 VAL 290 HB -0.02 0.08 0.21 -0.04 2.12 2.34 3ioiA1 VAL 290 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.82 3ioiA1 VAL 290 HG23 -0.03 0.05 0.05 -0.04 0.95 0.97 3ioiA1 ASP 291 H -0.01 0.51 -0.08 -0.55 8.40 8.28 3ioiA1 ASP 291 HA 0.02 0.05 0.47 -0.75 4.63 4.41 3ioiA1 ASP 291 HB2 0.06 0.08 0.26 -0.04 2.71 3.07 3ioiA1 ASP 291 HB3 0.06 0.30 0.05 -0.04 2.70 3.07 3ioiA1 GLN 292 H -0.02 0.44 -0.15 -0.55 8.47 8.19 3ioiA1 GLN 292 HA 0.00 0.03 0.44 -0.75 4.36 4.08 3ioiA1 GLN 292 HB2 -0.02 -0.01 0.16 -0.04 2.15 2.25 3ioiA1 GLN 292 HB3 -0.03 0.07 0.22 -0.04 2.02 2.23 3ioiA1 GLN 292 HG2 -0.01 0.04 -0.18 -0.04 2.40 2.21 3ioiA1 GLN 292 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.36 3ioiA1 GLN 292 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.88 3ioiA1 GLN 292 HE22 -0.02 0.07 0.01 -0.04 7.69 7.70 3ioiA1 ALA 293 H -0.02 0.50 -0.15 -0.55 8.40 8.18 3ioiA1 ALA 293 HA -0.01 0.01 0.48 -0.75 4.34 4.07 3ioiA1 ALA 293 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 3ioiA1 ASN 294 H -0.01 0.31 -0.41 -0.55 8.53 7.88 3ioiA1 ASN 294 HA -0.01 0.12 0.78 -0.75 4.76 4.89 3ioiA1 ASN 294 HB2 -0.00 0.02 0.15 -0.04 2.88 3.01 3ioiA1 ASN 294 HB3 -0.01 -0.05 0.15 -0.04 2.79 2.84 3ioiA1 ASN 294 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 3ioiA1 ASN 294 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.63 3ioiA1 GLY 295 H -0.01 0.38 -0.42 -0.55 8.43 7.84 3ioiA1 GLY 295 HA2 -0.00 0.01 0.30 -0.51 4.01 3.80 3ioiA1 GLY 295 HA3 -0.01 -0.00 0.38 -0.51 4.01 3.87 3ioiA1 ILE 296 H 0.00 0.69 -0.03 -0.55 8.25 8.37 3ioiA1 ILE 296 HA -0.01 0.14 0.80 -0.75 4.18 4.37 3ioiA1 ILE 296 HB -0.01 0.15 -0.25 -0.04 1.89 1.74 3ioiA1 ILE 296 HG12 -0.01 -0.13 -0.26 -0.04 1.49 1.05 3ioiA1 ILE 296 HG13 -0.02 0.03 0.03 -0.04 1.21 1.22 3ioiA1 ILE 296 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 3ioiA1 ILE 296 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 3ioiA1 GLU 297 H -0.01 0.27 0.06 -0.55 8.60 8.37 3ioiA1 GLU 297 HA 0.06 0.10 0.80 -0.75 4.29 4.49 3ioiA1 GLU 297 HB2 0.04 0.05 -0.11 -0.04 2.09 2.03 3ioiA1 GLU 297 HB3 0.01 0.02 0.06 -0.04 1.99 2.05 3ioiA1 GLU 297 HG2 0.11 0.09 -0.12 -0.04 2.34 2.38 3ioiA1 GLU 297 HG3 0.14 -0.09 0.06 -0.04 2.34 2.40 3ioiA1 ALA 298 H 0.08 0.12 0.07 -0.55 8.40 8.12 3ioiA1 ALA 298 HA -0.07 0.06 0.31 -0.75 4.34 3.89 3ioiA1 ALA 298 HB3 -0.11 0.00 0.07 -0.04 1.41 1.33 3ioiA1 VAL 299 H -0.10 0.09 0.18 -0.55 8.24 7.86 3ioiA1 VAL 299 HA -0.36 0.15 0.29 -0.75 4.13 3.46 3ioiA1 VAL 299 HB -0.13 -0.02 0.15 -0.04 2.12 2.08 3ioiA1 VAL 299 HG13 0.09 0.02 -0.09 -0.04 0.97 0.95 3ioiA1 VAL 299 HG23 -0.47 0.03 -0.03 -0.04 0.95 0.44 3ioiA1 TRP 300 H 0.02 0.01 -0.19 -0.55 7.97 7.27 3ioiA1 TRP 300 HA -0.08 0.30 0.90 -0.75 4.62 4.99 3ioiA1 TRP 300 HB2 0.09 0.00 0.03 -0.04 3.23 3.32 3ioiA1 TRP 300 HB3 0.13 -0.09 0.18 -0.04 3.23 3.41 3ioiA1 TRP 300 HD1 0.03 0.28 -0.03 -0.04 7.22 7.46 3ioiA1 TRP 300 HE1 0.00 0.04 -0.02 -0.04 10.20 10.18 3ioiA1 TRP 300 HE3 0.17 -0.08 0.07 -0.04 7.59 7.70 3ioiA1 TRP 300 HZ2 0.05 0.02 -0.00 -0.04 7.44 7.47 3ioiA1 TRP 300 HZ3 0.12 -0.03 0.03 -0.04 7.13 7.21 3ioiA1 TRP 300 HH2 0.07 0.00 0.01 -0.04 7.19 7.23 3ioiA1 HIS 301 H -0.36 0.57 -0.39 -0.55 8.41 7.69 3ioiA1 HIS 301 HA 0.12 0.08 0.30 -0.75 4.63 4.39 3ioiA1 HIS 301 HB2 0.14 0.03 -0.09 -0.04 3.26 3.30 3ioiA1 HIS 301 HB3 0.08 0.01 0.15 -0.04 3.20 3.39 3ioiA1 HIS 301 HD2 0.17 -0.03 -0.13 -0.04 6.97 6.94 3ioiA1 HIS 301 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.64 3ioiA1 ASP 302 H 0.24 0.21 0.23 -0.55 8.40 8.53 3ioiA1 ASP 302 HA 0.18 0.04 0.44 -0.75 4.63 4.54 3ioiA1 ASP 302 HB2 0.03 0.04 0.08 -0.04 2.71 2.81 3ioiA1 ASP 302 HB3 0.04 0.04 0.21 -0.04 2.70 2.95 3ioiA1 GLU 303 H 0.22 0.37 -0.06 -0.55 8.60 8.58 3ioiA1 GLU 303 HA 0.05 0.07 0.46 -0.75 4.29 4.11 3ioiA1 GLU 303 HB2 0.16 -0.08 0.17 -0.04 2.09 2.30 3ioiA1 GLU 303 HB3 0.26 0.18 0.14 -0.04 1.99 2.54 3ioiA1 GLU 303 HG2 -0.02 0.05 -0.14 -0.04 2.34 2.19 3ioiA1 GLU 303 HG3 -0.01 0.06 0.10 -0.04 2.34 2.45 3ioiA1 SER 304 H 0.17 0.25 -0.53 -0.55 8.46 7.81 3ioiA1 SER 304 HA 0.10 0.11 0.46 -0.75 4.49 4.40 3ioiA1 SER 304 HB2 -0.11 0.14 -0.03 -0.04 3.95 3.91 3ioiA1 SER 304 HB3 -0.07 0.00 -0.01 -0.04 3.93 3.82 3ioiA1 HIS 305 H 0.09 0.30 -0.20 -0.55 8.41 8.05 3ioiA1 HIS 305 HA 0.01 0.09 0.54 -0.75 4.63 4.52 3ioiA1 HIS 305 HB2 -0.02 0.06 0.12 -0.04 3.26 3.39 3ioiA1 HIS 305 HB3 -0.02 0.01 0.02 -0.04 3.20 3.17 3ioiA1 HIS 305 HD2 0.04 0.15 -0.15 -0.04 6.97 6.96 3ioiA1 HIS 305 HE1 0.00 0.01 -0.19 -0.04 7.75 7.52 3ioiA1 LEU 306 H 0.02 0.60 -0.06 -0.55 8.37 8.38 3ioiA1 LEU 306 HA -0.13 0.02 0.46 -0.75 4.35 3.95 3ioiA1 LEU 306 HB2 -0.25 -0.01 0.08 -0.04 1.64 1.41 3ioiA1 LEU 306 HB3 -0.08 0.07 0.14 -0.04 1.64 1.73 3ioiA1 LEU 306 HG -0.14 -0.01 -0.32 -0.04 1.64 1.12 3ioiA1 LEU 306 HD13 -0.58 -0.00 -0.00 -0.04 0.93 0.31 3ioiA1 LEU 306 HD23 -0.09 -0.00 -0.23 -0.04 0.89 0.54 3ioiA1 ASN 307 H -0.03 0.51 -0.24 -0.55 8.53 8.22 3ioiA1 ASN 307 HA 0.09 -0.01 0.48 -0.75 4.76 4.56 3ioiA1 ASN 307 HB2 -0.03 0.10 0.20 -0.04 2.88 3.11 3ioiA1 ASN 307 HB3 -0.08 0.02 0.01 -0.04 2.79 2.70 3ioiA1 ASN 307 HD21 -0.71 0.38 0.12 -0.04 7.03 6.78 3ioiA1 ASN 307 HD22 -0.26 0.32 0.06 -0.04 7.74 7.82 3ioiA1 LYS 308 H -0.05 0.39 -0.15 -0.55 8.42 8.06 3ioiA1 LYS 308 HA -0.15 0.06 0.50 -0.75 4.32 3.97 3ioiA1 LYS 308 HB2 -0.10 0.12 0.12 -0.04 1.87 1.98 3ioiA1 LYS 308 HB3 0.01 -0.01 0.17 -0.04 1.79 1.92 3ioiA1 LYS 308 HG2 0.00 0.18 0.04 -0.04 1.46 1.65 3ioiA1 LYS 308 HG3 0.00 -0.08 -0.18 -0.04 1.46 1.15 3ioiA1 LYS 308 HD2 -0.12 -0.15 0.06 -0.04 1.69 1.44 3ioiA1 LYS 308 HD3 -0.13 0.17 -0.17 -0.04 1.68 1.51 3ioiA1 LYS 308 HE2 -0.03 -0.11 -0.01 -0.04 2.99 2.80 3ioiA1 LYS 308 HE3 -0.08 -0.07 0.01 -0.04 2.99 2.80 3ioiA1 TYR 309 H 0.11 0.57 -0.16 -0.55 8.29 8.26 3ioiA1 TYR 309 HA 0.08 0.01 0.32 -0.75 4.56 4.21 3ioiA1 TYR 309 HB2 -0.08 -0.01 0.08 -0.04 3.06 3.01 3ioiA1 TYR 309 HB3 -0.13 0.08 0.14 -0.04 2.98 3.03 3ioiA1 TYR 309 HD2 -0.16 0.02 -0.13 -0.04 7.15 6.84 3ioiA1 TYR 309 HE2 -0.33 0.02 -0.07 -0.04 6.85 6.42 3ioiA1 LEU 310 H 0.03 0.55 -0.12 -0.55 8.37 8.28 3ioiA1 LEU 310 HA -0.07 0.32 0.36 -0.75 4.35 4.21 3ioiA1 LEU 310 HB2 -0.15 0.00 0.06 -0.04 1.64 1.52 3ioiA1 LEU 310 HB3 -0.39 -0.05 0.04 -0.04 1.64 1.19 3ioiA1 LEU 310 HG -0.10 0.06 0.03 -0.04 1.64 1.58 3ioiA1 LEU 310 HD13 -0.65 -0.04 -0.05 -0.04 0.93 0.15 3ioiA1 LEU 310 HD23 -0.07 0.02 -0.08 -0.04 0.89 0.72 3ioiA1 LEU 311 H -0.04 0.43 -0.36 -0.55 8.37 7.85 3ioiA1 LEU 311 HA -0.07 -0.03 0.62 -0.75 4.35 4.12 3ioiA1 LEU 311 HB2 -0.11 -0.02 0.13 -0.04 1.64 1.59 3ioiA1 LEU 311 HB3 -0.14 0.20 0.17 -0.04 1.64 1.83 3ioiA1 LEU 311 HG -0.15 0.01 -0.26 -0.04 1.64 1.20 3ioiA1 LEU 311 HD13 -0.07 -0.05 0.07 -0.04 0.93 0.84 3ioiA1 LEU 311 HD23 -0.20 0.01 -0.04 -0.04 0.89 0.62 3ioiA1 ARG 312 H -0.17 0.43 -0.19 -0.55 8.46 7.98 3ioiA1 ARG 312 HA -0.29 0.00 0.55 -0.75 4.34 3.84 3ioiA1 ARG 312 HB2 -0.34 0.00 0.07 -0.04 1.90 1.59 3ioiA1 ARG 312 HB3 -0.45 0.00 0.09 -0.04 1.80 1.40 3ioiA1 ARG 312 HG2 -0.15 0.00 0.02 -0.04 1.67 1.50 3ioiA1 ARG 312 HG3 -0.14 0.00 -0.00 -0.04 1.67 1.49 3ioiA1 ARG 312 HD2 -0.17 0.00 -0.01 -0.04 3.22 3.00 3ioiA1 ARG 312 HD3 -0.19 0.05 -0.25 -0.04 3.22 2.79 3ioiA1 HIS 313 H -0.24 0.41 -0.32 -0.55 8.41 7.71 3ioiA1 HIS 313 HA -0.27 0.08 0.76 -0.75 4.63 4.46 3ioiA1 HIS 313 HB2 -0.62 -0.00 0.08 -0.04 3.26 2.68 3ioiA1 HIS 313 HB3 -0.27 -0.03 0.00 -0.04 3.20 2.86 3ioiA1 HIS 313 HD2 -0.20 -0.02 -0.03 -0.04 6.97 6.67 3ioiA1 HIS 313 HE1 -0.33 -0.03 -0.06 -0.04 7.75 7.28 3ioiA1 LYS 314 H -0.30 0.09 -0.05 -0.55 8.42 7.60 3ioiA1 LYS 314 HA -0.41 0.26 0.27 -0.75 4.32 3.68 3ioiA1 LYS 314 HB2 -0.62 -0.04 0.02 -0.04 1.87 1.19 3ioiA1 LYS 314 HB3 -1.93 0.03 -0.00 -0.04 1.79 -0.15 3ioiA1 LYS 314 HG2 -0.55 -0.03 -0.01 -0.04 1.46 0.83 3ioiA1 LYS 314 HG3 -1.05 -0.05 -0.00 -0.04 1.46 0.31 3ioiA1 LYS 314 HD2 -1.96 -0.07 0.02 -0.04 1.69 -0.36 3ioiA1 LYS 314 HD3 -0.65 0.18 -0.08 -0.04 1.68 1.10 3ioiA1 LYS 314 HE2 -0.39 -0.01 -0.00 -0.04 2.99 2.55 3ioiA1 LYS 314 HE3 -0.52 -0.09 -0.01 -0.04 2.99 2.33 3ioiA1 PRO 315 HA 0.10 0.02 0.53 -0.51 4.44 4.58 3ioiA1 PRO 315 HB2 0.19 0.26 0.08 -0.04 2.28 2.77 3ioiA1 PRO 315 HB3 0.00 -0.08 -0.04 -0.04 2.02 1.86 3ioiA1 PRO 315 HG2 0.57 -0.02 -0.02 -0.04 2.03 2.52 3ioiA1 PRO 315 HG3 -0.03 -0.07 0.03 -0.04 2.03 1.92 3ioiA1 PRO 315 HD2 0.09 0.03 0.20 -0.04 3.68 3.96 3ioiA1 PRO 315 HD3 -0.08 0.22 0.22 -0.04 3.65 3.97 3ioiA1 THR 316 H 0.16 0.32 0.37 -0.55 8.28 8.58 3ioiA1 THR 316 HA 0.27 0.15 0.70 -0.75 4.39 4.76 3ioiA1 THR 316 HB 0.13 0.02 0.17 -0.04 4.32 4.60 3ioiA1 THR 316 HG23 0.13 0.02 0.04 -0.04 1.22 1.37 3ioiA1 LYS 317 H 0.16 0.37 0.17 -0.55 8.42 8.57 3ioiA1 LYS 317 HA 0.04 0.21 0.29 -0.75 4.32 4.11 3ioiA1 LYS 317 HB2 -0.03 -0.05 -0.08 -0.04 1.87 1.67 3ioiA1 LYS 317 HB3 -0.13 -0.00 -0.05 -0.04 1.79 1.57 3ioiA1 LYS 317 HG2 -0.02 0.05 0.13 -0.04 1.46 1.58 3ioiA1 LYS 317 HG3 0.02 -0.09 -0.30 -0.04 1.46 1.05 3ioiA1 LYS 317 HD2 -0.16 0.04 -0.43 -0.04 1.69 1.09 3ioiA1 LYS 317 HD3 -0.19 -0.03 -0.08 -0.04 1.68 1.35 3ioiA1 LYS 317 HE2 -0.04 -0.10 -0.02 -0.04 2.99 2.79 3ioiA1 LYS 317 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.83 3ioiA1 VAL 318 H -0.05 0.74 0.20 -0.55 8.24 8.58 3ioiA1 VAL 318 HA 0.05 0.23 0.92 -0.75 4.13 4.57 3ioiA1 VAL 318 HB -0.13 -0.01 0.02 -0.04 2.12 1.96 3ioiA1 VAL 318 HG13 -0.24 -0.02 -0.21 -0.04 0.97 0.46 3ioiA1 VAL 318 HG23 0.29 -0.01 -0.21 -0.04 0.95 0.98 3ioiA1 LEU 319 H -0.14 0.67 0.38 -0.55 8.37 8.73 3ioiA1 LEU 319 HA -0.47 0.04 0.90 -0.75 4.35 4.07 3ioiA1 LEU 319 HB2 -0.39 -0.06 0.10 -0.04 1.64 1.24 3ioiA1 LEU 319 HB3 -0.84 0.00 0.07 -0.04 1.64 0.84 3ioiA1 LEU 319 HG -0.51 0.09 -0.13 -0.04 1.64 1.04 3ioiA1 LEU 319 HD13 -1.41 -0.00 -0.15 -0.04 0.93 -0.67 3ioiA1 LEU 319 HD23 -0.88 0.00 -0.19 -0.04 0.89 -0.21 3ioiA1 SER 320 H -0.46 0.48 0.26 -0.55 8.46 8.19 3ioiA1 SER 320 HA -0.70 0.12 0.56 -0.75 4.49 3.73 3ioiA1 SER 320 HB2 -2.39 0.02 0.15 -0.04 3.95 1.69 3ioiA1 SER 320 HB3 -2.17 0.10 -0.03 -0.04 3.93 1.78 3ioiA1 PRO 321 HA 0.06 0.23 0.44 -0.51 4.44 4.66 3ioiA1 PRO 321 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.25 3ioiA1 PRO 321 HB3 0.34 0.09 0.10 -0.04 2.02 2.50 3ioiA1 PRO 321 HG2 -0.62 0.02 0.03 -0.04 2.03 1.43 3ioiA1 PRO 321 HG3 -0.02 0.09 -0.03 -0.04 2.03 2.03 3ioiA1 PRO 321 HD2 -0.66 0.10 0.16 -0.04 3.68 3.24 3ioiA1 PRO 321 HD3 -0.47 0.13 0.21 -0.04 3.65 3.48 3ioiA1 GLU 322 H -0.28 0.08 -0.44 -0.55 8.60 7.42 3ioiA1 GLU 322 HA -0.33 0.13 0.53 -0.75 4.29 3.87 3ioiA1 GLU 322 HB2 -0.32 0.04 -0.03 -0.04 2.09 1.74 3ioiA1 GLU 322 HB3 -0.35 -0.02 -0.03 -0.04 1.99 1.55 3ioiA1 GLU 322 HG2 -0.11 0.14 0.18 -0.04 2.34 2.51 3ioiA1 GLU 322 HG3 -0.10 -0.02 0.11 -0.04 2.34 2.28 3ioiA1 TYR 323 H 0.11 0.52 -0.37 -0.55 8.29 8.00 3ioiA1 TYR 323 HA 0.16 0.03 0.55 -0.75 4.56 4.55 3ioiA1 TYR 323 HB2 -0.18 0.16 -0.02 -0.04 3.06 2.97 3ioiA1 TYR 323 HB3 -0.13 -0.01 0.04 -0.04 2.98 2.84 3ioiA1 TYR 323 HD2 -0.06 0.08 -0.01 -0.04 7.15 7.11 3ioiA1 TYR 323 HE2 -0.09 -0.02 -0.07 -0.04 6.85 6.64 3ioiA1 LEU 324 H 0.19 0.40 -0.46 -0.55 8.37 7.96 3ioiA1 LEU 324 HA 0.23 0.12 0.52 -0.75 4.35 4.46 3ioiA1 LEU 324 HB2 0.33 0.09 -0.28 -0.04 1.64 1.74 3ioiA1 LEU 324 HB3 0.15 0.07 0.03 -0.04 1.64 1.85 3ioiA1 LEU 324 HG -0.03 -0.05 -0.10 -0.04 1.64 1.41 3ioiA1 LEU 324 HD13 0.11 0.01 -0.08 -0.04 0.93 0.93 3ioiA1 LEU 324 HD23 0.11 -0.03 -0.10 -0.04 0.89 0.83 3ioiA1 TRP 325 H 0.08 0.48 0.34 -0.55 7.97 8.33 3ioiA1 TRP 325 HA -0.09 0.18 0.98 -0.75 4.62 4.93 3ioiA1 TRP 325 HB2 -0.15 0.21 -0.13 -0.04 3.23 3.12 3ioiA1 TRP 325 HB3 -0.19 -0.08 -0.06 -0.04 3.23 2.86 3ioiA1 TRP 325 HD1 -0.20 -0.13 -0.21 -0.04 7.22 6.64 3ioiA1 TRP 325 HE1 -0.06 0.70 -0.11 -0.04 10.20 10.68 3ioiA1 TRP 325 HE3 -0.09 0.21 0.04 -0.04 7.59 7.72 3ioiA1 TRP 325 HZ2 0.08 0.18 -0.19 -0.04 7.44 7.47 3ioiA1 TRP 325 HZ3 -0.06 -0.04 0.05 -0.04 7.13 7.04 3ioiA1 TRP 325 HH2 0.28 -0.01 -0.01 -0.04 7.19 7.41 3ioiA1 ASP 326 H -1.47 0.33 0.05 -0.55 8.40 6.75 3ioiA1 ASP 326 HA -0.20 0.07 0.75 -0.75 4.63 4.49 3ioiA1 ASP 326 HB2 -0.29 0.09 -0.02 -0.04 2.71 2.46 3ioiA1 ASP 326 HB3 -0.42 0.03 0.16 -0.04 2.70 2.43 3ioiA1 GLN 327 H -0.00 0.24 0.06 -0.55 8.47 8.23 3ioiA1 GLN 327 HA 0.26 0.31 0.38 -0.75 4.36 4.56 3ioiA1 GLN 327 HB2 0.16 0.03 0.03 -0.04 2.15 2.33 3ioiA1 GLN 327 HB3 0.08 0.01 0.06 -0.04 2.02 2.12 3ioiA1 GLN 327 HG2 0.16 -0.03 -0.13 -0.04 2.40 2.36 3ioiA1 GLN 327 HG3 0.27 0.15 -0.10 -0.04 2.39 2.67 3ioiA1 GLN 327 HE21 0.40 0.02 -0.07 -0.04 6.97 7.29 3ioiA1 GLN 327 HE22 0.36 -0.04 -0.12 -0.04 7.69 7.85 3ioiA1 GLN 328 H -0.03 0.07 -0.11 -0.55 8.47 7.85 3ioiA1 GLN 328 HA 0.03 0.13 0.43 -0.75 4.36 4.19 3ioiA1 GLN 328 HB2 -0.00 0.03 0.07 -0.04 2.15 2.21 3ioiA1 GLN 328 HB3 -0.04 -0.07 0.04 -0.04 2.02 1.91 3ioiA1 GLN 328 HG2 -0.01 0.04 -0.23 -0.04 2.40 2.15 3ioiA1 GLN 328 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 3ioiA1 GLN 328 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 3ioiA1 GLN 328 HE22 -0.03 -0.03 -0.06 -0.04 7.69 7.54 3ioiA1 LEU 329 H -0.12 0.02 -0.30 -0.55 8.37 7.43 3ioiA1 LEU 329 HA -0.05 0.16 0.55 -0.75 4.35 4.25 3ioiA1 LEU 329 HB2 -0.21 0.00 0.04 -0.04 1.64 1.43 3ioiA1 LEU 329 HB3 -0.13 0.04 0.02 -0.04 1.64 1.53 3ioiA1 LEU 329 HG -0.09 -0.10 -0.05 -0.04 1.64 1.36 3ioiA1 LEU 329 HD13 -0.10 -0.00 -0.01 -0.04 0.93 0.78 3ioiA1 LEU 329 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 3ioiA1 LEU 330 H -0.11 0.14 -0.15 -0.55 8.37 7.71 3ioiA1 LEU 330 HA -0.02 0.19 0.88 -0.75 4.35 4.65 3ioiA1 LEU 330 HB2 -0.85 0.06 0.01 -0.04 1.64 0.82 3ioiA1 LEU 330 HB3 -0.16 -0.02 0.06 -0.04 1.64 1.49 3ioiA1 LEU 330 HG -0.38 -0.14 -0.33 -0.04 1.64 0.75 3ioiA1 LEU 330 HD13 -1.07 -0.05 -0.09 -0.04 0.93 -0.31 3ioiA1 LEU 330 HD23 -0.17 0.03 -0.05 -0.04 0.89 0.67 3ioiA1 GLY 331 H 0.14 0.36 0.09 -0.55 8.43 8.46 3ioiA1 GLY 331 HA2 0.23 0.08 0.34 -0.51 4.01 4.15 3ioiA1 GLY 331 HA3 0.25 0.02 0.34 -0.51 4.01 4.10 3ioiA1 TRP 332 H 0.35 0.13 0.01 -0.55 7.97 7.91 3ioiA1 TRP 332 HA -0.00 0.15 0.71 -0.75 4.62 4.72 3ioiA1 TRP 332 HB2 0.06 -0.04 -0.18 -0.04 3.23 3.02 3ioiA1 TRP 332 HB3 0.02 -0.03 0.13 -0.04 3.23 3.31 3ioiA1 TRP 332 HD1 -0.13 0.20 -0.34 -0.04 7.22 6.91 3ioiA1 TRP 332 HE1 -0.13 0.44 -0.21 -0.04 10.20 10.26 3ioiA1 TRP 332 HE3 0.01 -0.04 -0.06 -0.04 7.59 7.46 3ioiA1 TRP 332 HZ2 -0.07 0.08 -0.16 -0.04 7.44 7.25 3ioiA1 TRP 332 HZ3 -0.00 -0.01 -0.03 -0.04 7.13 7.04 3ioiA1 TRP 332 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.11 3ioiA1 PRO 333 HA 0.17 0.06 0.45 -0.51 4.44 4.61 3ioiA1 PRO 333 HB2 0.14 -0.12 -0.05 -0.04 2.28 2.20 3ioiA1 PRO 333 HB3 0.22 0.03 0.10 -0.04 2.02 2.33 3ioiA1 PRO 333 HG2 0.46 0.02 0.00 -0.04 2.03 2.47 3ioiA1 PRO 333 HG3 0.42 0.16 0.04 -0.04 2.03 2.61 3ioiA1 PRO 333 HD2 -0.17 0.07 0.03 -0.04 3.68 3.57 3ioiA1 PRO 333 HD3 0.51 0.28 -0.44 -0.04 3.65 3.96 3ioiA1 ALA 334 H 0.08 0.13 0.17 -0.55 8.40 8.23 3ioiA1 ALA 334 HA 0.01 0.18 0.30 -0.75 4.34 4.08 3ioiA1 ALA 334 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3ioiA1 VAL 335 H 0.06 0.02 -0.32 -0.55 8.24 7.45 3ioiA1 VAL 335 HA -0.07 0.09 0.37 -0.75 4.13 3.76 3ioiA1 VAL 335 HB 0.02 -0.00 0.03 -0.04 2.12 2.12 3ioiA1 VAL 335 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.90 3ioiA1 VAL 335 HG23 -0.24 -0.00 -0.01 -0.04 0.95 0.65 3ioiA1 LEU 336 H 0.05 0.46 -0.55 -0.55 8.37 7.79 3ioiA1 LEU 336 HA 0.04 0.01 0.81 -0.75 4.35 4.47 3ioiA1 LEU 336 HB2 -0.18 0.14 0.02 -0.04 1.64 1.58 3ioiA1 LEU 336 HB3 -0.44 0.06 -0.11 -0.04 1.64 1.12 3ioiA1 LEU 336 HG -0.43 -0.07 -0.14 -0.04 1.64 0.96 3ioiA1 LEU 336 HD13 -2.25 0.01 -0.10 -0.04 0.93 -1.44 3ioiA1 LEU 336 HD23 -0.25 0.01 -0.17 -0.04 0.89 0.45 3ioiA1 ARG 337 H 0.10 0.11 0.11 -0.55 8.46 8.24 3ioiA1 ARG 337 HA 0.14 0.19 0.52 -0.75 4.34 4.44 3ioiA1 ARG 337 HB2 0.06 -0.12 0.09 -0.04 1.90 1.90 3ioiA1 ARG 337 HB3 0.04 -0.01 0.06 -0.04 1.80 1.86 3ioiA1 ARG 337 HG2 0.01 0.09 -0.05 -0.04 1.67 1.67 3ioiA1 ARG 337 HG3 0.03 0.04 -0.03 -0.04 1.67 1.67 3ioiA1 ARG 337 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 3ioiA1 ARG 337 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 3ioiA1 LYS 338 H 0.04 0.09 -0.05 -0.55 8.42 7.94 3ioiA1 LYS 338 HA 0.20 0.21 0.64 -0.75 4.32 4.61 3ioiA1 LYS 338 HB2 -0.04 -0.11 -0.05 -0.04 1.87 1.64 3ioiA1 LYS 338 HB3 -0.05 0.04 -0.16 -0.04 1.79 1.59 3ioiA1 LYS 338 HG2 0.09 0.16 -0.03 -0.04 1.46 1.63 3ioiA1 LYS 338 HG3 0.05 -0.09 -0.37 -0.04 1.46 1.01 3ioiA1 LYS 338 HD2 0.03 -0.07 -0.06 -0.04 1.69 1.55 3ioiA1 LYS 338 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 3ioiA1 LYS 338 HE2 0.03 0.08 -0.01 -0.04 2.99 3.05 3ioiA1 LYS 338 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 3ioiA1 LEU 339 H -0.36 0.27 -0.03 -0.55 8.37 7.71 3ioiA1 LEU 339 HA -0.53 0.17 0.82 -0.75 4.35 4.06 3ioiA1 LEU 339 HB2 -0.79 0.01 0.08 -0.04 1.64 0.90 3ioiA1 LEU 339 HB3 -0.50 -0.03 -0.07 -0.04 1.64 0.99 3ioiA1 LEU 339 HG -2.96 0.02 -0.17 -0.04 1.64 -1.51 3ioiA1 LEU 339 HD13 -0.77 -0.00 -0.07 -0.04 0.93 0.05 3ioiA1 LEU 339 HD23 -1.37 0.03 -0.12 -0.04 0.89 -0.61 3ioiA1 ARG 340 H -0.23 0.70 0.13 -0.55 8.46 8.52 3ioiA1 ARG 340 HA -0.12 0.01 0.49 -0.75 4.34 3.97 3ioiA1 ARG 340 HB2 -0.27 0.10 -0.06 -0.04 1.90 1.64 3ioiA1 ARG 340 HB3 -0.09 0.11 -0.22 -0.04 1.80 1.56 3ioiA1 ARG 340 HG2 -0.15 -0.04 -0.27 -0.04 1.67 1.17 3ioiA1 ARG 340 HG3 -0.30 -0.08 -0.32 -0.04 1.67 0.93 3ioiA1 ARG 340 HD2 -1.68 -0.05 -0.30 -0.04 3.22 1.15 3ioiA1 ARG 340 HD3 -0.64 0.21 -0.05 -0.04 3.22 2.70 3ioiA1 PHE 341 H 0.04 0.34 0.03 -0.55 8.34 8.18 3ioiA1 PHE 341 HA -0.27 0.25 0.90 -0.75 4.62 4.74 3ioiA1 PHE 341 HB2 -0.06 -0.02 -0.24 -0.04 3.15 2.80 3ioiA1 PHE 341 HB3 0.07 0.16 -0.05 -0.04 3.06 3.19 3ioiA1 PHE 341 HD2 -0.69 0.12 -0.14 -0.04 7.28 6.54 3ioiA1 PHE 341 HE2 -0.59 0.02 -0.15 -0.04 7.38 6.62 3ioiA1 PHE 341 HZ -0.07 0.14 -0.08 -0.04 7.32 7.26 3ioiA1 THR 342 H -0.39 0.69 0.28 -0.55 8.28 8.31 3ioiA1 THR 342 HA -0.15 0.20 1.02 -0.75 4.39 4.71 3ioiA1 THR 342 HB -0.05 -0.12 -0.08 -0.04 4.32 4.04 3ioiA1 THR 342 HG23 -0.05 -0.01 -0.42 -0.04 1.22 0.71 3ioiA1 ALA 343 H -0.18 0.42 0.39 -0.55 8.40 8.49 3ioiA1 ALA 343 HA -0.25 0.20 0.60 -0.75 4.34 4.13 3ioiA1 ALA 343 HB3 -0.16 -0.04 0.14 -0.04 1.41 1.31 3ioiA1 VAL 344 H -0.17 0.58 0.19 -0.55 8.24 8.28 3ioiA1 VAL 344 HA -0.02 0.15 0.79 -0.75 4.13 4.30 3ioiA1 VAL 344 HB -0.01 -0.06 -0.14 -0.04 2.12 1.86 3ioiA1 VAL 344 HG13 0.16 0.05 -0.12 -0.04 0.97 1.02 3ioiA1 VAL 344 HG23 0.01 -0.00 -0.28 -0.04 0.95 0.63 3ioiA1 PRO 345 HA 0.01 -0.06 0.46 -0.51 4.44 4.34 3ioiA1 PRO 345 HB2 0.04 0.06 0.07 -0.04 2.28 2.40 3ioiA1 PRO 345 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 3ioiA1 PRO 345 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 3ioiA1 PRO 345 HG3 0.01 0.00 0.06 -0.04 2.03 2.06 3ioiA1 PRO 345 HD2 0.02 0.13 0.19 -0.04 3.68 3.99 3ioiA1 PRO 345 HD3 -0.01 0.14 0.06 -0.04 3.65 3.80 3ioiA1 LYS 346 H 0.04 0.06 0.12 -0.55 8.42 8.08 3ioiA1 LYS 346 HA 0.35 0.22 0.50 -0.75 4.32 4.63 3ioiA1 LYS 346 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 3ioiA1 LYS 346 HB3 0.09 -0.02 0.08 -0.04 1.79 1.90 3ioiA1 LYS 346 HG2 -0.11 0.09 -0.02 -0.04 1.46 1.38 3ioiA1 LYS 346 HG3 -0.04 0.03 0.08 -0.04 1.46 1.49 3ioiA1 LYS 346 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 3ioiA1 LYS 346 HD3 -0.09 -0.04 0.06 -0.04 1.68 1.57 3ioiA1 LYS 346 HE2 0.08 0.01 0.05 -0.04 2.99 3.08 3ioiA1 LYS 346 HE3 0.19 -0.03 0.04 -0.04 2.99 3.14