============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 8.090 -6.459 2.331 -99.200 -91.000 HIS 16 0.900 -17.005 7.877 -5.129 -99.200 -91.000 PHE 17 1.000 -13.889 0.353 -6.660 -99.200 -91.000 TYR 21 0.840 -24.750 -5.120 -6.801 -99.200 -91.000 TYR 25 0.840 -18.898 -8.064 -3.769 -99.200 -91.000 TYR 26 0.840 -14.455 0.068 -0.117 -99.200 -91.000 HIS 31 0.900 -16.527 -5.623 9.338 -99.200 -91.000 TYR 33 0.840 -12.069 -4.059 1.503 -99.200 -91.000 TYR 38 0.840 2.560 -4.406 6.632 -99.200 -91.000 TYR 39 0.840 6.279 3.275 3.731 -99.200 -91.000 TYR 45 0.840 10.227 1.559 -6.687 -99.200 -91.000 PHE 51 1.000 7.630 3.314 -2.803 -99.200 -91.000 HIS 53 0.900 1.099 -1.950 -10.157 -99.200 -91.000 HIS 63 0.900 -6.931 -6.955 5.115 -99.200 -91.000 PHE 74 1.000 -10.773 -10.632 1.503 -99.200 -91.000 TYR 94 0.840 6.816 7.382 -2.975 -99.200 -91.000 TYR 101 0.840 15.849 14.152 0.472 -99.200 -91.000 TYR 102 0.840 12.845 20.381 -0.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qm1A9 LEU 125 H -0.08 0.07 0.04 -0.55 8.37 7.86 1qm1A9 LEU 125 HA -0.12 -0.05 0.10 -0.75 4.35 3.52 1qm1A9 LEU 125 HB2 -0.10 0.05 0.01 -0.04 1.64 1.55 1qm1A9 LEU 125 HB3 -0.04 -0.07 0.03 -0.04 1.64 1.52 1qm1A9 LEU 125 HG -0.45 0.02 0.01 -0.04 1.64 1.18 1qm1A9 LEU 125 HD13 -0.19 0.02 -0.02 -0.04 0.93 0.71 1qm1A9 LEU 125 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.83 1qm1A9 GLY 126 H 0.04 0.08 0.09 -0.55 8.43 8.10 1qm1A9 GLY 126 HA2 0.04 0.22 0.80 -0.51 4.01 4.55 1qm1A9 GLY 126 HA3 0.04 0.02 0.30 -0.51 4.01 3.86 1qm1A9 GLY 127 H 0.15 -0.04 0.04 -0.55 8.43 8.03 1qm1A9 GLY 127 HA2 -0.00 0.15 0.63 -0.51 4.01 4.27 1qm1A9 GLY 127 HA3 0.02 0.03 0.27 -0.51 4.01 3.83 1qm1A9 TYR 128 H 0.15 0.26 0.24 -0.55 8.29 8.39 1qm1A9 TYR 128 HA 0.07 0.21 0.66 -0.75 4.56 4.74 1qm1A9 TYR 128 HB2 -0.03 -0.14 -0.03 -0.04 3.06 2.82 1qm1A9 TYR 128 HB3 0.17 0.07 -0.01 -0.04 2.98 3.17 1qm1A9 TYR 128 HD2 0.04 -0.09 -0.29 -0.04 7.15 6.77 1qm1A9 TYR 128 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.68 1qm1A9 MET 129 H 0.29 0.51 0.31 -0.55 8.47 9.04 1qm1A9 MET 129 HA 0.19 0.12 0.81 -0.75 4.52 4.88 1qm1A9 MET 129 HB2 0.06 0.01 -0.14 -0.04 2.15 2.04 1qm1A9 MET 129 HB3 0.02 0.07 0.05 -0.04 2.03 2.13 1qm1A9 MET 129 HG2 0.07 -0.01 -0.00 -0.04 2.63 2.65 1qm1A9 MET 129 HG3 0.02 0.01 -0.01 -0.04 2.56 2.54 1qm1A9 MET 129 HE3 -0.44 0.05 -0.44 -0.04 2.10 1.23 1qm1A9 LEU 130 H 0.13 0.24 0.17 -0.55 8.37 8.37 1qm1A9 LEU 130 HA 0.02 0.18 0.89 -0.75 4.35 4.69 1qm1A9 LEU 130 HB2 -0.34 -0.05 -0.20 -0.04 1.64 1.01 1qm1A9 LEU 130 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.63 1qm1A9 LEU 130 HG -0.16 0.34 -0.19 -0.04 1.64 1.58 1qm1A9 LEU 130 HD13 -0.75 -0.04 -0.26 -0.04 0.93 -0.17 1qm1A9 LEU 130 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.57 1qm1A9 GLY 131 H 0.07 0.22 0.17 -0.55 8.43 8.34 1qm1A9 GLY 131 HA2 0.11 0.02 0.37 -0.51 4.01 4.00 1qm1A9 GLY 131 HA3 0.11 0.11 0.70 -0.51 4.01 4.42 1qm1A9 SER 132 H 0.03 0.06 0.14 -0.55 8.46 8.14 1qm1A9 SER 132 HA -0.00 0.04 0.33 -0.75 4.49 4.11 1qm1A9 SER 132 HB2 0.01 -0.03 0.11 -0.04 3.95 3.99 1qm1A9 SER 132 HB3 -0.00 0.17 0.10 -0.04 3.93 4.16 1qm1A9 ALA 133 H -0.01 0.04 0.21 -0.55 8.40 8.09 1qm1A9 ALA 133 HA -0.03 0.25 0.82 -0.75 4.34 4.62 1qm1A9 ALA 133 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1qm1A9 MET 134 H -0.02 0.49 0.32 -0.55 8.47 8.71 1qm1A9 MET 134 HA -0.01 0.06 0.73 -0.75 4.52 4.54 1qm1A9 MET 134 HB2 -0.02 0.10 0.01 -0.04 2.15 2.19 1qm1A9 MET 134 HB3 -0.01 -0.06 0.11 -0.04 2.03 2.03 1qm1A9 MET 134 HG2 -0.02 0.02 -0.17 -0.04 2.63 2.43 1qm1A9 MET 134 HG3 -0.03 -0.01 -0.54 -0.04 2.56 1.94 1qm1A9 MET 134 HE3 -0.07 0.04 -0.07 -0.04 2.10 1.96 1qm1A9 SER 135 H -0.00 0.07 0.13 -0.55 8.46 8.11 1qm1A9 SER 135 HA 0.01 0.24 0.83 -0.75 4.49 4.82 1qm1A9 SER 135 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1qm1A9 SER 135 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1qm1A9 ARG 136 H 0.01 0.11 0.11 -0.55 8.46 8.14 1qm1A9 ARG 136 HA 0.04 0.23 0.31 -0.75 4.34 4.16 1qm1A9 ARG 136 HB2 0.02 -0.04 0.19 -0.04 1.90 2.03 1qm1A9 ARG 136 HB3 0.08 -0.06 0.04 -0.04 1.80 1.82 1qm1A9 ARG 136 HG2 0.04 0.08 -0.07 -0.04 1.67 1.67 1qm1A9 ARG 136 HG3 0.02 -0.02 0.06 -0.04 1.67 1.68 1qm1A9 ARG 136 HD2 0.03 0.18 0.00 -0.04 3.22 3.39 1qm1A9 ARG 136 HD3 0.02 -0.15 -0.01 -0.04 3.22 3.05 1qm1A9 PRO 137 HB2 -0.04 -0.04 -0.02 -0.04 2.28 2.14 1qm1A9 PRO 137 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 1qm1A9 PRO 137 HG2 -0.04 -0.10 0.14 -0.04 2.03 1.99 1qm1A9 PRO 137 HG3 -0.03 0.10 0.12 -0.04 2.03 2.19 1qm1A9 PRO 137 HD2 0.02 0.12 0.25 -0.04 3.68 4.03 1qm1A9 PRO 137 HD3 -0.00 0.34 0.28 -0.04 3.65 4.22 1qm1A9 PRO 137 HA 0.00 0.09 0.07 -0.51 4.44 4.10 1qm1A9 ILE 138 H 0.08 0.12 -0.59 -0.55 8.25 7.31 1qm1A9 ILE 138 HA 0.14 -0.03 0.25 -0.75 4.18 3.79 1qm1A9 ILE 138 HB 0.07 0.07 0.01 -0.04 1.89 2.00 1qm1A9 ILE 138 HG12 0.03 0.23 -0.01 -0.04 1.49 1.70 1qm1A9 ILE 138 HG13 0.02 -0.05 -0.00 -0.04 1.21 1.14 1qm1A9 ILE 138 HG23 0.07 -0.03 -0.04 -0.04 0.93 0.89 1qm1A9 ILE 138 HD13 0.04 -0.04 -0.02 -0.04 0.88 0.82 1qm1A9 ILE 139 H -0.07 0.06 -0.05 -0.55 8.25 7.64 1qm1A9 ILE 139 HA -0.04 0.16 0.60 -0.75 4.18 4.14 1qm1A9 ILE 139 HB -0.37 -0.05 -0.01 -0.04 1.89 1.42 1qm1A9 ILE 139 HG12 -0.09 0.05 -0.12 -0.04 1.49 1.29 1qm1A9 ILE 139 HG13 -0.09 -0.04 -0.40 -0.04 1.21 0.64 1qm1A9 ILE 139 HG23 -0.29 0.01 -0.10 -0.04 0.93 0.51 1qm1A9 ILE 139 HD13 -0.11 -0.03 -0.27 -0.04 0.88 0.43 1qm1A9 HIS 140 H 0.03 0.19 0.19 -0.55 8.41 8.27 1qm1A9 HIS 140 HA -0.20 0.05 0.57 -0.75 4.63 4.29 1qm1A9 HIS 140 HB2 -0.10 0.05 0.11 -0.04 3.26 3.29 1qm1A9 HIS 140 HB3 -0.05 -0.12 0.01 -0.04 3.20 2.99 1qm1A9 HIS 140 HD2 -0.02 -0.05 -0.01 -0.04 6.97 6.85 1qm1A9 HIS 140 HE1 -0.03 0.07 -0.01 -0.04 7.75 7.73 1qm1A9 PHE 141 H 0.04 0.04 0.17 -0.55 8.34 8.04 1qm1A9 PHE 141 HA 0.02 0.27 0.73 -0.75 4.62 4.88 1qm1A9 PHE 141 HB2 0.01 -0.11 0.07 -0.04 3.15 3.08 1qm1A9 PHE 141 HB3 0.01 0.03 0.07 -0.04 3.06 3.13 1qm1A9 PHE 141 HD2 -0.00 -0.04 -0.08 -0.04 7.28 7.11 1qm1A9 PHE 141 HE2 -0.10 0.02 -0.03 -0.04 7.38 7.23 1qm1A9 PHE 141 HZ -0.22 0.09 0.04 -0.04 7.32 7.19 1qm1A9 GLY 142 H 0.12 0.02 0.04 -0.55 8.43 8.06 1qm1A9 GLY 142 HA2 0.09 0.24 0.64 -0.51 4.01 4.47 1qm1A9 GLY 142 HA3 0.09 0.04 0.27 -0.51 4.01 3.90 1qm1A9 SER 143 H 0.14 0.10 -0.19 -0.55 8.46 7.97 1qm1A9 SER 143 HA 0.09 0.20 0.57 -0.75 4.49 4.60 1qm1A9 SER 143 HB2 0.12 -0.05 0.12 -0.04 3.95 4.09 1qm1A9 SER 143 HB3 0.14 -0.04 0.11 -0.04 3.93 4.10 1qm1A9 ASP 144 H 0.08 0.31 0.08 -0.55 8.40 8.32 1qm1A9 ASP 144 HA 0.03 0.07 0.52 -0.75 4.63 4.50 1qm1A9 ASP 144 HB2 0.04 0.06 0.11 -0.04 2.71 2.87 1qm1A9 ASP 144 HB3 0.07 0.05 0.07 -0.04 2.70 2.85 1qm1A9 TYR 145 H 0.19 0.06 -0.23 -0.55 8.29 7.75 1qm1A9 TYR 145 HA 0.03 0.16 0.46 -0.75 4.56 4.45 1qm1A9 TYR 145 HB2 0.03 0.03 0.07 -0.04 3.06 3.14 1qm1A9 TYR 145 HB3 0.04 -0.02 0.01 -0.04 2.98 2.97 1qm1A9 TYR 145 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.06 1qm1A9 TYR 145 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 1qm1A9 GLU 146 H 0.13 0.03 -0.27 -0.55 8.60 7.95 1qm1A9 GLU 146 HA -0.01 0.13 0.61 -0.75 4.29 4.27 1qm1A9 GLU 146 HB2 0.10 -0.02 0.13 -0.04 2.09 2.25 1qm1A9 GLU 146 HB3 -0.10 0.04 -0.03 -0.04 1.99 1.86 1qm1A9 GLU 146 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 1qm1A9 GLU 146 HG3 0.08 -0.02 0.02 -0.04 2.34 2.37 1qm1A9 ASP 147 H 0.14 0.53 -0.00 -0.55 8.40 8.52 1qm1A9 ASP 147 HA 0.44 0.05 0.32 -0.75 4.63 4.69 1qm1A9 ASP 147 HB2 0.11 -0.13 0.17 -0.04 2.71 2.82 1qm1A9 ASP 147 HB3 0.03 0.09 0.20 -0.04 2.70 2.98 1qm1A9 ARG 148 H 0.00 0.55 -0.23 -0.55 8.46 8.23 1qm1A9 ARG 148 HA -0.07 -0.01 0.41 -0.75 4.34 3.91 1qm1A9 ARG 148 HB2 -0.04 -0.01 0.10 -0.04 1.90 1.91 1qm1A9 ARG 148 HB3 -0.14 0.10 0.13 -0.04 1.80 1.85 1qm1A9 ARG 148 HG2 -0.18 0.04 -0.34 -0.04 1.67 1.14 1qm1A9 ARG 148 HG3 -0.08 -0.04 -0.03 -0.04 1.67 1.49 1qm1A9 ARG 148 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1qm1A9 ARG 148 HD3 -0.10 -0.01 -0.00 -0.04 3.22 3.07 1qm1A9 TYR 149 H 0.02 0.44 -0.37 -0.55 8.29 7.83 1qm1A9 TYR 149 HA -0.13 0.02 0.29 -0.75 4.56 3.99 1qm1A9 TYR 149 HB2 -0.20 0.11 0.24 -0.04 3.06 3.17 1qm1A9 TYR 149 HB3 -0.06 -0.05 0.13 -0.04 2.98 2.96 1qm1A9 TYR 149 HD2 -0.06 0.01 -0.05 -0.04 7.15 7.00 1qm1A9 TYR 149 HE2 0.04 0.01 -0.01 -0.04 6.85 6.85 1qm1A9 TYR 150 H 0.25 0.24 -0.11 -0.55 8.29 8.12 1qm1A9 TYR 150 HA -0.09 0.06 0.33 -0.75 4.56 4.11 1qm1A9 TYR 150 HB2 -0.33 -0.01 0.03 -0.04 3.06 2.72 1qm1A9 TYR 150 HB3 -0.00 -0.01 0.08 -0.04 2.98 3.02 1qm1A9 TYR 150 HD2 -0.78 0.04 -0.03 -0.04 7.15 6.34 1qm1A9 TYR 150 HE2 -0.17 0.05 -0.04 -0.04 6.85 6.65 1qm1A9 ARG 151 H -0.40 0.38 -0.06 -0.55 8.46 7.83 1qm1A9 ARG 151 HA -0.71 0.00 0.44 -0.75 4.34 3.32 1qm1A9 ARG 151 HB2 -0.21 0.11 0.17 -0.04 1.90 1.93 1qm1A9 ARG 151 HB3 -0.24 -0.01 0.00 -0.04 1.80 1.51 1qm1A9 ARG 151 HG2 -0.76 -0.05 0.03 -0.04 1.67 0.86 1qm1A9 ARG 151 HG3 -0.29 0.19 0.01 -0.04 1.67 1.54 1qm1A9 ARG 151 HD2 -0.20 0.01 -0.01 -0.04 3.22 2.98 1qm1A9 ARG 151 HD3 -0.17 -0.03 -0.04 -0.04 3.22 2.94 1qm1A9 GLU 152 H -0.12 0.64 -0.25 -0.55 8.60 8.32 1qm1A9 GLU 152 HA -0.05 0.03 0.47 -0.75 4.29 3.98 1qm1A9 GLU 152 HB2 -0.06 0.14 0.12 -0.04 2.09 2.25 1qm1A9 GLU 152 HB3 -0.04 -0.05 0.11 -0.04 1.99 1.97 1qm1A9 GLU 152 HG2 -0.06 -0.04 0.02 -0.04 2.34 2.22 1qm1A9 GLU 152 HG3 -0.09 0.13 0.02 -0.04 2.34 2.35 1qm1A9 ASN 153 H -0.05 0.38 -0.43 -0.55 8.53 7.88 1qm1A9 ASN 153 HA 0.21 0.09 0.68 -0.75 4.76 4.99 1qm1A9 ASN 153 HB2 0.17 0.08 0.12 -0.04 2.88 3.21 1qm1A9 ASN 153 HB3 0.34 -0.11 0.14 -0.04 2.79 3.12 1qm1A9 ASN 153 HD21 0.22 0.52 0.10 -0.04 7.03 7.83 1qm1A9 ASN 153 HD22 0.21 -0.07 -0.04 -0.04 7.74 7.79 1qm1A9 MET 154 H -0.16 0.44 -0.11 -0.55 8.47 8.09 1qm1A9 MET 154 HA -0.27 0.01 -0.10 -0.75 4.52 3.41 1qm1A9 MET 154 HB2 -0.26 -0.03 0.02 -0.04 2.15 1.84 1qm1A9 MET 154 HB3 -0.81 -0.04 -0.07 -0.04 2.03 1.07 1qm1A9 MET 154 HG2 -0.16 0.20 0.10 -0.04 2.63 2.73 1qm1A9 MET 154 HG3 -0.11 0.02 -0.26 -0.04 2.56 2.16 1qm1A9 MET 154 HE3 -0.25 -0.02 -0.02 -0.04 2.10 1.77 1qm1A9 HIS 155 H 0.12 0.09 -0.50 -0.55 8.41 7.58 1qm1A9 HIS 155 HA 0.01 0.04 0.43 -0.75 4.63 4.35 1qm1A9 HIS 155 HB2 0.02 -0.02 0.06 -0.04 3.26 3.28 1qm1A9 HIS 155 HB3 -0.00 -0.01 0.03 -0.04 3.20 3.17 1qm1A9 HIS 155 HD2 0.04 0.05 -0.09 -0.04 6.97 6.93 1qm1A9 HIS 155 HE1 0.06 -0.03 -0.05 -0.04 7.75 7.69 1qm1A9 ARG 156 H -0.38 0.30 -0.37 -0.55 8.46 7.46 1qm1A9 ARG 156 HA -0.05 0.15 0.82 -0.75 4.34 4.51 1qm1A9 ARG 156 HB2 0.10 -0.01 0.14 -0.04 1.90 2.09 1qm1A9 ARG 156 HB3 -0.19 -0.01 0.08 -0.04 1.80 1.64 1qm1A9 ARG 156 HG2 -0.57 -0.02 0.09 -0.04 1.67 1.13 1qm1A9 ARG 156 HG3 0.09 0.10 0.21 -0.04 1.67 2.03 1qm1A9 ARG 156 HD2 0.21 -0.01 0.07 -0.04 3.22 3.44 1qm1A9 ARG 156 HD3 0.30 -0.06 0.07 -0.04 3.22 3.49 1qm1A9 TYR 157 H 0.22 -0.01 0.07 -0.55 8.29 8.03 1qm1A9 TYR 157 HA -0.16 -0.07 0.29 -0.75 4.56 3.87 1qm1A9 TYR 157 HB2 -0.01 0.11 -0.28 -0.04 3.06 2.85 1qm1A9 TYR 157 HB3 -0.07 0.16 0.07 -0.04 2.98 3.09 1qm1A9 TYR 157 HD2 -0.02 0.09 -0.04 -0.04 7.15 7.14 1qm1A9 TYR 157 HE2 -0.12 -0.05 -0.04 -0.04 6.85 6.59 1qm1A9 PRO 158 HB2 -0.17 0.04 -0.06 -0.04 2.28 2.05 1qm1A9 PRO 158 HB3 -0.33 0.03 0.08 -0.04 2.02 1.76 1qm1A9 PRO 158 HG2 -0.18 0.04 0.01 -0.04 2.03 1.86 1qm1A9 PRO 158 HG3 -0.32 -0.02 0.01 -0.04 2.03 1.66 1qm1A9 PRO 158 HD2 -0.64 0.06 0.19 -0.04 3.68 3.25 1qm1A9 PRO 158 HD3 -1.01 0.08 0.09 -0.04 3.65 2.77 1qm1A9 PRO 158 HA -0.41 0.05 0.67 -0.51 4.44 4.24 1qm1A9 ASN 159 H -0.06 0.06 0.20 -0.55 8.53 8.17 1qm1A9 ASN 159 HA -0.02 0.16 0.67 -0.75 4.76 4.82 1qm1A9 ASN 159 HB2 -0.00 0.03 0.17 -0.04 2.88 3.03 1qm1A9 ASN 159 HB3 0.00 0.19 -0.13 -0.04 2.79 2.81 1qm1A9 ASN 159 HD21 -0.01 -0.07 -0.10 -0.04 7.03 6.81 1qm1A9 ASN 159 HD22 0.00 -0.04 -0.10 -0.04 7.74 7.56 1qm1A9 GLN 160 H -0.06 0.19 0.20 -0.55 8.47 8.26 1qm1A9 GLN 160 HA -0.10 0.17 0.55 -0.75 4.36 4.23 1qm1A9 GLN 160 HB2 -0.06 -0.08 -0.06 -0.04 2.15 1.92 1qm1A9 GLN 160 HB3 -0.19 0.02 -0.06 -0.04 2.02 1.74 1qm1A9 GLN 160 HG2 -0.08 0.26 -0.17 -0.04 2.40 2.36 1qm1A9 GLN 160 HG3 -0.05 0.06 -0.04 -0.04 2.39 2.32 1qm1A9 GLN 160 HE21 -0.05 0.56 -0.01 -0.04 6.97 7.43 1qm1A9 GLN 160 HE22 -0.02 -0.09 -0.07 -0.04 7.69 7.47 1qm1A9 VAL 161 H -0.20 0.31 0.10 -0.55 8.24 7.91 1qm1A9 VAL 161 HA -0.08 0.13 0.85 -0.75 4.13 4.28 1qm1A9 VAL 161 HB -0.10 0.02 -0.05 -0.04 2.12 1.94 1qm1A9 VAL 161 HG13 -0.09 0.05 -0.37 -0.04 0.97 0.52 1qm1A9 VAL 161 HG23 -0.22 0.01 -0.26 -0.04 0.95 0.44 1qm1A9 TYR 162 H 0.10 0.16 0.20 -0.55 8.29 8.21 1qm1A9 TYR 162 HA 0.17 0.24 0.78 -0.75 4.56 4.98 1qm1A9 TYR 162 HB2 -0.04 -0.05 0.07 -0.04 3.06 2.99 1qm1A9 TYR 162 HB3 0.08 0.02 -0.06 -0.04 2.98 2.98 1qm1A9 TYR 162 HD2 0.07 0.01 -0.17 -0.04 7.15 7.02 1qm1A9 TYR 162 HE2 0.05 0.03 -0.14 -0.04 6.85 6.75 1qm1A9 TYR 163 H 0.55 0.75 0.40 -0.55 8.29 9.44 1qm1A9 TYR 163 HA 0.11 0.07 0.71 -0.75 4.56 4.69 1qm1A9 TYR 163 HB2 0.16 -0.02 0.18 -0.04 3.06 3.33 1qm1A9 TYR 163 HB3 0.04 -0.01 -0.29 -0.04 2.98 2.69 1qm1A9 TYR 163 HD2 0.28 0.05 -0.04 -0.04 7.15 7.39 1qm1A9 TYR 163 HE2 0.12 -0.04 -0.15 -0.04 6.85 6.74 1qm1A9 ARG 164 H 0.32 0.27 0.24 -0.55 8.46 8.73 1qm1A9 ARG 164 HA -0.05 0.10 0.65 -0.75 4.34 4.28 1qm1A9 ARG 164 HB2 0.20 -0.04 0.11 -0.04 1.90 2.12 1qm1A9 ARG 164 HB3 0.07 0.12 0.07 -0.04 1.80 2.02 1qm1A9 ARG 164 HG2 0.02 -0.00 0.02 -0.04 1.67 1.66 1qm1A9 ARG 164 HG3 -0.07 0.03 0.09 -0.04 1.67 1.68 1qm1A9 ARG 164 HD2 0.00 -0.01 -0.49 -0.04 3.22 2.69 1qm1A9 ARG 164 HD3 0.08 -0.04 -0.08 -0.04 3.22 3.13 1qm1A9 PRO 165 HB2 -0.05 -0.07 0.17 -0.04 2.28 2.29 1qm1A9 PRO 165 HB3 -0.12 0.00 0.09 -0.04 2.02 1.96 1qm1A9 PRO 165 HG2 -0.02 0.22 -0.00 -0.04 2.03 2.18 1qm1A9 PRO 165 HG3 -0.04 0.01 0.05 -0.04 2.03 2.00 1qm1A9 PRO 165 HD2 -0.03 0.09 0.17 -0.04 3.68 3.87 1qm1A9 PRO 165 HD3 -0.11 0.09 0.12 -0.04 3.65 3.72 1qm1A9 PRO 165 HA -0.26 0.07 0.44 -0.51 4.44 4.18 1qm1A9 MET 166 H -0.03 0.03 0.12 -0.55 8.47 8.04 1qm1A9 MET 166 HA -0.06 0.07 0.52 -0.75 4.52 4.30 1qm1A9 MET 166 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 1qm1A9 MET 166 HB3 -0.07 -0.04 0.11 -0.04 2.03 1.98 1qm1A9 MET 166 HG2 -0.03 -0.04 0.01 -0.04 2.63 2.54 1qm1A9 MET 166 HG3 -0.01 0.08 -0.11 -0.04 2.56 2.47 1qm1A9 MET 166 HE3 -0.23 0.01 0.02 -0.04 2.10 1.86 1qm1A9 ASP 167 H -0.05 0.07 0.14 -0.55 8.40 8.02 1qm1A9 ASP 167 HA -0.00 0.05 0.34 -0.75 4.63 4.26 1qm1A9 ASP 167 HB2 0.01 0.16 -0.04 -0.04 2.71 2.79 1qm1A9 ASP 167 HB3 0.02 -0.01 0.18 -0.04 2.70 2.85 1qm1A9 GLU 168 H 0.04 0.12 0.10 -0.55 8.60 8.31 1qm1A9 GLU 168 HA 0.03 0.01 0.34 -0.75 4.29 3.91 1qm1A9 GLU 168 HB2 0.21 0.17 -0.08 -0.04 2.09 2.35 1qm1A9 GLU 168 HB3 0.12 -0.02 0.10 -0.04 1.99 2.15 1qm1A9 GLU 168 HG2 0.03 -0.02 0.07 -0.04 2.34 2.38 1qm1A9 GLU 168 HG3 0.06 0.01 -0.05 -0.04 2.34 2.32 1qm1A9 TYR 169 H 0.17 0.33 -0.82 -0.55 8.29 7.42 1qm1A9 TYR 169 HA 0.05 0.12 0.77 -0.75 4.56 4.75 1qm1A9 TYR 169 HB2 -0.05 0.17 0.02 -0.04 3.06 3.15 1qm1A9 TYR 169 HB3 0.04 -0.12 0.07 -0.04 2.98 2.93 1qm1A9 TYR 169 HD2 0.19 -0.05 -0.09 -0.04 7.15 7.15 1qm1A9 TYR 169 HE2 0.11 0.01 -0.14 -0.04 6.85 6.78 1qm1A9 SER 170 H 0.23 0.06 0.19 -0.55 8.46 8.39 1qm1A9 SER 170 HA 0.07 0.15 0.65 -0.75 4.49 4.60 1qm1A9 SER 170 HB2 0.03 0.09 -0.29 -0.04 3.95 3.73 1qm1A9 SER 170 HB3 0.04 -0.01 -0.07 -0.04 3.93 3.85 1qm1A9 ASN 171 H 0.26 0.18 0.20 -0.55 8.53 8.62 1qm1A9 ASN 171 HA 0.12 0.21 0.84 -0.75 4.76 5.18 1qm1A9 ASN 171 HB2 0.22 -0.02 0.02 -0.04 2.88 3.05 1qm1A9 ASN 171 HB3 0.13 -0.08 -0.01 -0.04 2.79 2.79 1qm1A9 ASN 171 HD21 0.09 0.01 -0.03 -0.04 7.03 7.05 1qm1A9 ASN 171 HD22 0.04 0.08 -0.05 -0.04 7.74 7.77 1qm1A9 GLN 172 H 0.13 0.17 0.14 -0.55 8.47 8.35 1qm1A9 GLN 172 HA 0.30 0.19 0.43 -0.75 4.36 4.52 1qm1A9 GLN 172 HB2 0.10 0.05 0.15 -0.04 2.15 2.41 1qm1A9 GLN 172 HB3 0.14 0.12 0.09 -0.04 2.02 2.33 1qm1A9 GLN 172 HG2 0.06 0.11 0.10 -0.04 2.40 2.62 1qm1A9 GLN 172 HG3 0.08 0.07 0.15 -0.04 2.39 2.64 1qm1A9 GLN 172 HE21 0.07 0.05 0.07 -0.04 6.97 7.11 1qm1A9 GLN 172 HE22 0.08 0.03 0.15 -0.04 7.69 7.91 1qm1A9 ASN 173 H 0.08 0.19 0.14 -0.55 8.53 8.39 1qm1A9 ASN 173 HA 0.02 0.09 0.24 -0.75 4.76 4.36 1qm1A9 ASN 173 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 1qm1A9 ASN 173 HB3 0.03 0.05 0.14 -0.04 2.79 2.98 1qm1A9 ASN 173 HD21 0.04 0.05 -0.06 -0.04 7.03 7.02 1qm1A9 ASN 173 HD22 0.08 0.05 -0.06 -0.04 7.74 7.76 1qm1A9 ASN 174 H 0.10 0.03 -0.33 -0.55 8.53 7.79 1qm1A9 ASN 174 HA 0.16 0.09 0.36 -0.75 4.76 4.62 1qm1A9 ASN 174 HB2 0.13 -0.04 0.00 -0.04 2.88 2.93 1qm1A9 ASN 174 HB3 0.23 0.02 -0.10 -0.04 2.79 2.90 1qm1A9 ASN 174 HD21 0.25 -0.01 -0.02 -0.04 7.03 7.21 1qm1A9 ASN 174 HD22 0.12 0.05 -0.02 -0.04 7.74 7.84 1qm1A9 PHE 175 H 0.10 0.47 -0.16 -0.55 8.34 8.20 1qm1A9 PHE 175 HA -0.77 0.07 0.62 -0.75 4.62 3.80 1qm1A9 PHE 175 HB2 -0.51 -0.06 0.18 -0.04 3.15 2.72 1qm1A9 PHE 175 HB3 -0.78 0.12 0.22 -0.04 3.06 2.58 1qm1A9 PHE 175 HD2 -1.70 -0.03 -0.05 -0.04 7.28 5.46 1qm1A9 PHE 175 HE2 -0.09 0.04 -0.02 -0.04 7.38 7.26 1qm1A9 PHE 175 HZ 0.12 0.22 0.07 -0.04 7.32 7.69 1qm1A9 VAL 176 H -0.09 0.39 -0.10 -0.55 8.24 7.89 1qm1A9 VAL 176 HA -0.26 0.04 0.37 -0.75 4.13 3.52 1qm1A9 VAL 176 HB -0.08 0.09 0.02 -0.04 2.12 2.12 1qm1A9 VAL 176 HG13 -0.07 -0.02 -0.01 -0.04 0.97 0.83 1qm1A9 VAL 176 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 1qm1A9 HIS 177 H 0.01 0.56 -0.24 -0.55 8.41 8.19 1qm1A9 HIS 177 HA -0.07 -0.01 0.06 -0.75 4.63 3.85 1qm1A9 HIS 177 HB2 -0.02 0.08 0.14 -0.04 3.26 3.43 1qm1A9 HIS 177 HB3 -0.02 0.13 0.08 -0.04 3.20 3.34 1qm1A9 HIS 177 HD2 0.00 -0.04 -0.03 -0.04 6.97 6.86 1qm1A9 HIS 177 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.69 1qm1A9 ASP 178 H -0.13 0.34 -0.46 -0.55 8.40 7.59 1qm1A9 ASP 178 HA -0.03 0.04 0.60 -0.75 4.63 4.49 1qm1A9 ASP 178 HB2 -0.04 0.05 0.15 -0.04 2.71 2.83 1qm1A9 ASP 178 HB3 -0.35 0.09 0.20 -0.04 2.70 2.60 1qm1A9 CYS 179 H -0.43 0.41 0.08 -0.55 8.50 8.01 1qm1A9 CYS 179 HA -0.11 0.11 0.44 -0.75 4.58 4.26 1qm1A9 CYS 179 HB2 -0.51 -0.01 0.15 -0.04 2.97 2.56 1qm1A9 CYS 179 HB3 -0.36 0.04 0.19 -0.04 2.97 2.81 1qm1A9 VAL 180 H -0.13 0.76 -0.23 -0.55 8.24 8.09 1qm1A9 VAL 180 HA -0.08 -0.02 0.44 -0.75 4.13 3.71 1qm1A9 VAL 180 HB -0.06 0.13 0.04 -0.04 2.12 2.19 1qm1A9 VAL 180 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.79 1qm1A9 VAL 180 HG23 -0.11 -0.03 -0.09 -0.04 0.95 0.68 1qm1A9 ASN 181 H -0.01 0.47 -0.09 -0.55 8.53 8.36 1qm1A9 ASN 181 HA -0.01 -0.05 0.30 -0.75 4.76 4.25 1qm1A9 ASN 181 HB2 0.05 0.04 0.21 -0.04 2.88 3.14 1qm1A9 ASN 181 HB3 -0.00 0.12 0.26 -0.04 2.79 3.12 1qm1A9 ASN 181 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 1qm1A9 ASN 181 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 1qm1A9 ILE 182 H -0.05 0.63 -0.15 -0.55 8.25 8.13 1qm1A9 ILE 182 HA -0.14 -0.00 0.43 -0.75 4.18 3.71 1qm1A9 ILE 182 HB -0.07 0.17 0.12 -0.04 1.89 2.07 1qm1A9 ILE 182 HG12 -0.03 0.18 -0.05 -0.04 1.49 1.55 1qm1A9 ILE 182 HG13 0.05 -0.01 -0.07 -0.04 1.21 1.13 1qm1A9 ILE 182 HG23 -0.53 -0.02 -0.12 -0.04 0.93 0.22 1qm1A9 ILE 182 HD13 -0.08 -0.02 -0.04 -0.04 0.88 0.69 1qm1A9 THR 183 H -0.03 0.71 0.06 -0.55 8.28 8.47 1qm1A9 THR 183 HA 0.12 -0.02 0.44 -0.75 4.39 4.17 1qm1A9 THR 183 HB -0.02 0.08 0.23 -0.04 4.32 4.57 1qm1A9 THR 183 HG23 0.04 -0.01 0.05 -0.04 1.22 1.25 1qm1A9 ILE 184 H -0.04 0.78 -0.07 -0.55 8.25 8.38 1qm1A9 ILE 184 HA -0.04 -0.02 0.38 -0.75 4.18 3.75 1qm1A9 ILE 184 HB -0.04 0.16 0.09 -0.04 1.89 2.06 1qm1A9 ILE 184 HG12 -0.07 0.04 0.02 -0.04 1.49 1.45 1qm1A9 ILE 184 HG13 -0.06 -0.08 -0.15 -0.04 1.21 0.88 1qm1A9 ILE 184 HG23 -0.05 -0.03 -0.06 -0.04 0.93 0.75 1qm1A9 ILE 184 HD13 -0.11 0.01 -0.21 -0.04 0.88 0.53 1qm1A9 LYS 185 H -0.04 0.52 -0.26 -0.55 8.42 8.08 1qm1A9 LYS 185 HA -0.03 -0.07 0.51 -0.75 4.32 3.98 1qm1A9 LYS 185 HB2 -0.08 0.21 0.28 -0.04 1.87 2.24 1qm1A9 LYS 185 HB3 -0.11 0.00 0.19 -0.04 1.79 1.83 1qm1A9 LYS 185 HG2 -0.07 0.00 0.02 -0.04 1.46 1.37 1qm1A9 LYS 185 HG3 -0.05 -0.09 0.06 -0.04 1.46 1.34 1qm1A9 LYS 185 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.62 1qm1A9 LYS 185 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.58 1qm1A9 LYS 185 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1qm1A9 LYS 185 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.88 1qm1A9 GLN 186 H -0.10 0.65 0.11 -0.55 8.47 8.58 1qm1A9 GLN 186 HA -0.09 -0.05 0.21 -0.75 4.36 3.67 1qm1A9 GLN 186 HB2 -0.14 0.09 0.16 -0.04 2.15 2.22 1qm1A9 GLN 186 HB3 -0.12 -0.01 0.03 -0.04 2.02 1.88 1qm1A9 GLN 186 HG2 -0.61 -0.05 0.01 -0.04 2.40 1.71 1qm1A9 GLN 186 HG3 -0.24 -0.03 0.05 -0.04 2.39 2.13 1qm1A9 GLN 186 HE21 -0.63 -0.06 -0.06 -0.04 6.97 6.18 1qm1A9 GLN 186 HE22 -0.52 -0.02 -0.01 -0.04 7.69 7.09 1qm1A9 HIS 187 H 0.09 0.49 -0.40 -0.55 8.41 8.04 1qm1A9 HIS 187 HA 0.02 0.08 0.77 -0.75 4.63 4.75 1qm1A9 HIS 187 HB2 -0.04 0.07 0.10 -0.04 3.26 3.35 1qm1A9 HIS 187 HB3 -0.08 -0.00 0.07 -0.04 3.20 3.14 1qm1A9 HIS 187 HD2 -0.28 -0.05 -0.11 -0.04 6.97 6.49 1qm1A9 HIS 187 HE1 0.02 0.09 -0.20 -0.04 7.75 7.62 1qm1A9 THR 188 H 0.07 0.68 0.16 -0.55 8.28 8.65 1qm1A9 THR 188 HA 0.30 -0.02 0.41 -0.75 4.39 4.32 1qm1A9 THR 188 HB 0.05 0.10 0.22 -0.04 4.32 4.65 1qm1A9 THR 188 HG23 0.14 -0.04 -0.06 -0.04 1.22 1.23 1qm1A9 VAL 189 H -0.01 0.88 0.10 -0.55 8.24 8.66 1qm1A9 VAL 189 HA -0.03 -0.00 0.29 -0.75 4.13 3.64 1qm1A9 VAL 189 HB -0.05 0.04 0.00 -0.04 2.12 2.07 1qm1A9 VAL 189 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.83 1qm1A9 VAL 189 HG23 -0.04 0.00 0.01 -0.04 0.95 0.88 1qm1A9 THR 190 H -0.06 0.29 -0.32 -0.55 8.28 7.64 1qm1A9 THR 190 HA -0.06 0.03 0.37 -0.75 4.39 3.97 1qm1A9 THR 190 HB -0.11 0.13 0.02 -0.04 4.32 4.31 1qm1A9 THR 190 HG23 -0.05 -0.01 0.03 -0.04 1.22 1.14 1qm1A9 THR 191 H -0.10 0.31 -0.39 -0.55 8.28 7.55 1qm1A9 THR 191 HA -0.19 0.11 0.56 -0.75 4.39 4.12 1qm1A9 THR 191 HB -0.38 0.09 0.14 -0.04 4.32 4.12 1qm1A9 THR 191 HG23 -0.94 -0.03 0.04 -0.04 1.22 0.25 1qm1A9 THR 192 H -0.08 0.44 -0.10 -0.55 8.28 7.98 1qm1A9 THR 192 HA -0.08 -0.05 0.52 -0.75 4.39 4.02 1qm1A9 THR 192 HB -0.04 -0.04 0.10 -0.04 4.32 4.29 1qm1A9 THR 192 HG23 -0.02 0.00 -0.07 -0.04 1.22 1.08 1qm1A9 THR 193 H -0.06 0.40 -0.24 -0.55 8.28 7.83 1qm1A9 THR 193 HA -0.04 0.07 0.63 -0.75 4.39 4.29 1qm1A9 THR 193 HB -0.04 -0.03 0.12 -0.04 4.32 4.33 1qm1A9 THR 193 HG23 -0.03 -0.00 -0.00 -0.04 1.22 1.14 1qm1A9 LYS 194 H -0.09 0.24 -0.76 -0.55 8.42 7.26 1qm1A9 LYS 194 HA -0.05 0.12 0.72 -0.75 4.32 4.35 1qm1A9 LYS 194 HB2 -0.10 0.01 0.16 -0.04 1.87 1.90 1qm1A9 LYS 194 HB3 -0.06 -0.04 0.14 -0.04 1.79 1.78 1qm1A9 LYS 194 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.31 1qm1A9 LYS 194 HG3 -0.05 -0.01 -0.52 -0.04 1.46 0.84 1qm1A9 LYS 194 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 1qm1A9 LYS 194 HD3 -0.07 0.10 -0.02 -0.04 1.68 1.64 1qm1A9 LYS 194 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1qm1A9 LYS 194 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1qm1A9 GLY 195 H -0.06 0.21 -0.22 -0.55 8.43 7.81 1qm1A9 GLY 195 HA2 -0.06 0.01 0.23 -0.51 4.01 3.69 1qm1A9 GLY 195 HA3 -0.06 0.02 0.30 -0.51 4.01 3.77 1qm1A9 GLU 196 H -0.12 0.24 -0.07 -0.55 8.60 8.09 1qm1A9 GLU 196 HA -0.34 -0.03 0.24 -0.75 4.29 3.40 1qm1A9 GLU 196 HB2 -0.23 -0.11 -0.02 -0.04 2.09 1.68 1qm1A9 GLU 196 HB3 -0.15 0.05 -0.24 -0.04 1.99 1.60 1qm1A9 GLU 196 HG2 -0.05 0.00 0.00 -0.04 2.34 2.26 1qm1A9 GLU 196 HG3 -0.02 0.09 -0.03 -0.04 2.34 2.34 1qm1A9 ASN 197 H -0.33 0.19 0.20 -0.55 8.53 8.03 1qm1A9 ASN 197 HA 0.00 0.13 0.66 -0.75 4.76 4.80 1qm1A9 ASN 197 HB2 0.14 -0.07 -0.04 -0.04 2.88 2.87 1qm1A9 ASN 197 HB3 0.12 -0.02 0.09 -0.04 2.79 2.94 1qm1A9 ASN 197 HD21 0.14 -0.04 0.03 -0.04 7.03 7.12 1qm1A9 ASN 197 HD22 0.05 0.03 0.04 -0.04 7.74 7.82 1qm1A9 PHE 198 H -0.30 0.03 -0.12 -0.55 8.34 7.41 1qm1A9 PHE 198 HA 0.01 -0.05 0.28 -0.75 4.62 4.10 1qm1A9 PHE 198 HB2 -0.03 0.03 0.08 -0.04 3.15 3.19 1qm1A9 PHE 198 HB3 -0.04 -0.02 -0.01 -0.04 3.06 2.95 1qm1A9 PHE 198 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.19 1qm1A9 PHE 198 HE2 -0.01 0.08 -0.04 -0.04 7.38 7.36 1qm1A9 PHE 198 HZ -0.02 0.05 -0.00 -0.04 7.32 7.31 1qm1A9 THR 199 H 0.07 0.02 0.22 -0.55 8.28 8.04 1qm1A9 THR 199 HA 0.03 0.29 0.69 -0.75 4.39 4.64 1qm1A9 THR 199 HB -0.01 -0.04 0.22 -0.04 4.32 4.44 1qm1A9 THR 199 HG23 0.06 0.09 0.08 -0.04 1.22 1.41 1qm1A9 GLU 200 H -0.01 0.21 0.15 -0.55 8.60 8.40 1qm1A9 GLU 200 HA -0.02 0.15 0.51 -0.75 4.29 4.18 1qm1A9 GLU 200 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 1qm1A9 GLU 200 HB3 -0.03 -0.02 0.10 -0.04 1.99 1.99 1qm1A9 GLU 200 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1qm1A9 GLU 200 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 1qm1A9 THR 201 H -0.08 0.11 -0.07 -0.55 8.28 7.69 1qm1A9 THR 201 HA -0.14 0.11 0.42 -0.75 4.39 4.03 1qm1A9 THR 201 HB -0.20 -0.01 0.07 -0.04 4.32 4.14 1qm1A9 THR 201 HG23 -0.26 0.02 -0.06 -0.04 1.22 0.89 1qm1A9 ASP 202 H -0.15 0.01 -0.35 -0.55 8.40 7.36 1qm1A9 ASP 202 HA -0.19 0.06 0.33 -0.75 4.63 4.08 1qm1A9 ASP 202 HB2 -0.06 -0.28 0.19 -0.04 2.71 2.52 1qm1A9 ASP 202 HB3 -0.05 0.11 0.02 -0.04 2.70 2.74 1qm1A9 VAL 203 H -0.07 0.52 -0.24 -0.55 8.24 7.90 1qm1A9 VAL 203 HA -0.14 0.03 0.40 -0.75 4.13 3.67 1qm1A9 VAL 203 HB -0.04 0.12 0.17 -0.04 2.12 2.33 1qm1A9 VAL 203 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 1qm1A9 VAL 203 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 1qm1A9 LYS 204 H -0.09 0.55 -0.13 -0.55 8.42 8.19 1qm1A9 LYS 204 HA -0.07 -0.01 0.35 -0.75 4.32 3.84 1qm1A9 LYS 204 HB2 -0.14 0.04 0.15 -0.04 1.87 1.89 1qm1A9 LYS 204 HB3 -0.09 -0.03 -0.01 -0.04 1.79 1.61 1qm1A9 LYS 204 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 1qm1A9 LYS 204 HG3 -0.06 0.07 0.05 -0.04 1.46 1.49 1qm1A9 LYS 204 HD2 -0.06 -0.08 -0.32 -0.04 1.69 1.19 1qm1A9 LYS 204 HD3 -0.08 -0.03 -0.06 -0.04 1.68 1.48 1qm1A9 LYS 204 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1qm1A9 LYS 204 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1qm1A9 MET 205 H -0.18 0.61 -0.25 -0.55 8.47 8.10 1qm1A9 MET 205 HA -0.17 -0.01 0.45 -0.75 4.52 4.04 1qm1A9 MET 205 HB2 -0.13 0.13 0.20 -0.04 2.15 2.31 1qm1A9 MET 205 HB3 -0.08 -0.05 -0.00 -0.04 2.03 1.85 1qm1A9 MET 205 HG2 -1.44 -0.05 -0.02 -0.04 2.63 1.08 1qm1A9 MET 205 HG3 -0.51 0.11 0.00 -0.04 2.56 2.12 1qm1A9 MET 205 HE3 -0.51 0.00 -0.09 -0.04 2.10 1.46 1qm1A9 MET 206 H -0.09 0.65 0.01 -0.55 8.47 8.49 1qm1A9 MET 206 HA -0.01 -0.01 0.40 -0.75 4.52 4.14 1qm1A9 MET 206 HB2 -0.19 0.12 0.16 -0.04 2.15 2.21 1qm1A9 MET 206 HB3 -0.27 -0.03 0.05 -0.04 2.03 1.74 1qm1A9 MET 206 HG2 -0.37 -0.06 0.09 -0.04 2.63 2.25 1qm1A9 MET 206 HG3 -0.37 0.05 -0.00 -0.04 2.56 2.19 1qm1A9 MET 206 HE3 -0.68 -0.01 -0.06 -0.04 2.10 1.30 1qm1A9 GLU 207 H -0.08 0.65 -0.17 -0.55 8.60 8.46 1qm1A9 GLU 207 HA -0.08 -0.04 0.21 -0.75 4.29 3.63 1qm1A9 GLU 207 HB2 -0.06 0.19 0.16 -0.04 2.09 2.34 1qm1A9 GLU 207 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.85 1qm1A9 GLU 207 HG2 -0.06 -0.05 -0.05 -0.04 2.34 2.14 1qm1A9 GLU 207 HG3 -0.06 0.19 -0.05 -0.04 2.34 2.38 1qm1A9 ARG 208 H 0.00 0.47 -0.33 -0.55 8.46 8.05 1qm1A9 ARG 208 HA -0.05 -0.03 0.51 -0.75 4.34 4.02 1qm1A9 ARG 208 HB2 0.13 0.24 0.17 -0.04 1.90 2.41 1qm1A9 ARG 208 HB3 -0.08 -0.05 -0.08 -0.04 1.80 1.55 1qm1A9 ARG 208 HG2 0.05 0.02 -0.01 -0.04 1.67 1.69 1qm1A9 ARG 208 HG3 -0.02 -0.06 0.04 -0.04 1.67 1.59 1qm1A9 ARG 208 HD2 0.05 -0.03 -0.00 -0.04 3.22 3.19 1qm1A9 ARG 208 HD3 0.01 -0.08 -0.03 -0.04 3.22 3.08 1qm1A9 VAL 209 H -0.07 0.45 0.06 -0.55 8.24 8.13 1qm1A9 VAL 209 HA -0.09 -0.01 0.45 -0.75 4.13 3.72 1qm1A9 VAL 209 HB -0.27 0.01 0.11 -0.04 2.12 1.93 1qm1A9 VAL 209 HG13 0.00 0.06 -0.05 -0.04 0.97 0.94 1qm1A9 VAL 209 HG23 -0.11 -0.02 0.03 -0.04 0.95 0.81 1qm1A9 VAL 210 H -0.07 0.60 -0.32 -0.55 8.24 7.91 1qm1A9 VAL 210 HA -0.07 0.15 0.79 -0.75 4.13 4.24 1qm1A9 VAL 210 HB -0.08 0.02 -0.00 -0.04 2.12 2.01 1qm1A9 VAL 210 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.77 1qm1A9 VAL 210 HG23 -0.11 0.06 -0.13 -0.04 0.95 0.73 1qm1A9 GLU 211 H -0.07 0.64 0.03 -0.55 8.60 8.65 1qm1A9 GLU 211 HA -0.08 -0.08 0.37 -0.75 4.29 3.75 1qm1A9 GLU 211 HB2 -0.09 0.10 0.19 -0.04 2.09 2.24 1qm1A9 GLU 211 HB3 -0.07 0.15 0.32 -0.04 1.99 2.35 1qm1A9 GLU 211 HG2 -0.04 -0.06 -0.17 -0.04 2.34 2.02 1qm1A9 GLU 211 HG3 -0.07 -0.06 0.01 -0.04 2.34 2.17 1qm1A9 GLN 212 H -0.06 0.60 -0.12 -0.55 8.47 8.35 1qm1A9 GLN 212 HA -0.03 -0.03 0.33 -0.75 4.36 3.87 1qm1A9 GLN 212 HB2 -0.05 0.10 0.07 -0.04 2.15 2.23 1qm1A9 GLN 212 HB3 -0.03 0.04 -0.04 -0.04 2.02 1.95 1qm1A9 GLN 212 HG2 -0.04 -0.07 0.03 -0.04 2.40 2.28 1qm1A9 GLN 212 HG3 -0.05 0.03 0.00 -0.04 2.39 2.32 1qm1A9 GLN 212 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.86 1qm1A9 GLN 212 HE22 -0.03 0.05 0.00 -0.04 7.69 7.68 1qm1A9 MET 213 H -0.05 0.35 -0.44 -0.55 8.47 7.78 1qm1A9 MET 213 HA -0.04 0.02 0.53 -0.75 4.52 4.27 1qm1A9 MET 213 HB2 -0.06 0.11 0.10 -0.04 2.15 2.26 1qm1A9 MET 213 HB3 -0.07 -0.05 -0.06 -0.04 2.03 1.82 1qm1A9 MET 213 HG2 -0.03 -0.06 -0.01 -0.04 2.63 2.49 1qm1A9 MET 213 HG3 -0.04 0.18 0.09 -0.04 2.56 2.76 1qm1A9 MET 213 HE3 -0.05 0.02 -0.28 -0.04 2.10 1.75 1qm1A9 CYS 214 H -0.07 0.72 -0.04 -0.55 8.50 8.56 1qm1A9 CYS 214 HA -0.14 0.01 0.34 -0.75 4.58 4.04 1qm1A9 CYS 214 HB2 -0.09 0.06 0.04 -0.04 2.97 2.94 1qm1A9 CYS 214 HB3 -0.11 -0.07 -0.03 -0.04 2.97 2.71 1qm1A9 ILE 215 H -0.01 0.76 -0.14 -0.55 8.25 8.31 1qm1A9 ILE 215 HA 0.16 -0.07 0.37 -0.75 4.18 3.88 1qm1A9 ILE 215 HB 0.01 0.21 0.13 -0.04 1.89 2.20 1qm1A9 ILE 215 HG12 0.07 -0.12 -0.02 -0.04 1.49 1.39 1qm1A9 ILE 215 HG13 0.01 0.09 0.01 -0.04 1.21 1.28 1qm1A9 ILE 215 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 1qm1A9 ILE 215 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 1qm1A9 THR 216 H 0.00 0.51 -0.12 -0.55 8.28 8.12 1qm1A9 THR 216 HA 0.01 -0.03 0.45 -0.75 4.39 4.07 1qm1A9 THR 216 HB -0.02 0.18 0.19 -0.04 4.32 4.62 1qm1A9 THR 216 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 1qm1A9 GLN 217 H -0.05 0.73 -0.10 -0.55 8.47 8.51 1qm1A9 GLN 217 HA -0.02 -0.01 0.29 -0.75 4.36 3.86 1qm1A9 GLN 217 HB2 -0.21 0.16 0.05 -0.04 2.15 2.12 1qm1A9 GLN 217 HB3 -0.59 -0.01 -0.07 -0.04 2.02 1.31 1qm1A9 GLN 217 HG2 -0.12 -0.09 0.07 -0.04 2.40 2.22 1qm1A9 GLN 217 HG3 -0.10 0.06 -0.01 -0.04 2.39 2.30 1qm1A9 GLN 217 HE21 -0.10 0.57 -0.09 -0.04 6.97 7.31 1qm1A9 GLN 217 HE22 -0.15 -0.02 0.02 -0.04 7.69 7.51 1qm1A9 TYR 218 H 0.15 0.59 -0.28 -0.55 8.29 8.20 1qm1A9 TYR 218 HA 0.25 0.06 0.48 -0.75 4.56 4.60 1qm1A9 TYR 218 HB2 0.28 0.04 0.03 -0.04 3.06 3.36 1qm1A9 TYR 218 HB3 0.09 0.08 0.16 -0.04 2.98 3.27 1qm1A9 TYR 218 HD2 -0.06 0.02 -0.01 -0.04 7.15 7.06 1qm1A9 TYR 218 HE2 -0.44 -0.02 -0.10 -0.04 6.85 6.25 1qm1A9 GLU 219 H 0.08 0.68 0.03 -0.55 8.60 8.85 1qm1A9 GLU 219 HA -0.19 -0.07 0.46 -0.75 4.29 3.74 1qm1A9 GLU 219 HB2 0.00 0.21 0.21 -0.04 2.09 2.47 1qm1A9 GLU 219 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 1qm1A9 GLU 219 HG2 -0.01 0.02 0.08 -0.04 2.34 2.39 1qm1A9 GLU 219 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31 1qm1A9 ARG 220 H 0.04 0.65 -0.21 -0.55 8.46 8.38 1qm1A9 ARG 220 HA 0.03 0.00 0.43 -0.75 4.34 4.04 1qm1A9 ARG 220 HB2 0.08 0.17 0.09 -0.04 1.90 2.20 1qm1A9 ARG 220 HB3 0.06 -0.05 0.09 -0.04 1.80 1.86 1qm1A9 ARG 220 HG2 0.02 -0.05 0.03 -0.04 1.67 1.64 1qm1A9 ARG 220 HG3 0.02 0.15 -0.02 -0.04 1.67 1.77 1qm1A9 ARG 220 HD2 0.01 0.00 -0.10 -0.04 3.22 3.09 1qm1A9 ARG 220 HD3 0.03 -0.05 0.01 -0.04 3.22 3.17 1qm1A9 GLU 221 H 0.04 0.30 -0.79 -0.55 8.60 7.61 1qm1A9 GLU 221 HA 0.06 0.12 0.86 -0.75 4.29 4.58 1qm1A9 GLU 221 HB2 0.07 0.13 0.14 -0.04 2.09 2.39 1qm1A9 GLU 221 HB3 0.04 -0.12 0.11 -0.04 1.99 1.98 1qm1A9 GLU 221 HG2 0.35 0.27 0.01 -0.04 2.34 2.93 1qm1A9 GLU 221 HG3 0.11 -0.05 0.00 -0.04 2.34 2.37 1qm1A9 SER 222 H -0.13 0.38 0.18 -0.55 8.46 8.34 1qm1A9 SER 222 HA -0.06 0.02 0.49 -0.75 4.49 4.18 1qm1A9 SER 222 HB2 -0.24 0.02 0.19 -0.04 3.95 3.88 1qm1A9 SER 222 HB3 -0.13 0.01 0.00 -0.04 3.93 3.77 1qm1A9 GLN 223 H -0.01 0.70 -0.08 -0.55 8.47 8.53 1qm1A9 GLN 223 HA 0.05 0.04 0.54 -0.75 4.36 4.24 1qm1A9 GLN 223 HB2 0.03 -0.02 0.03 -0.04 2.15 2.15 1qm1A9 GLN 223 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 1qm1A9 GLN 223 HG2 0.02 0.03 -0.03 -0.04 2.40 2.38 1qm1A9 GLN 223 HG3 0.03 0.03 -0.13 -0.04 2.39 2.28 1qm1A9 GLN 223 HE21 0.02 0.03 0.01 -0.04 6.97 7.00 1qm1A9 GLN 223 HE22 0.02 -0.04 0.00 -0.04 7.69 7.63 1qm1A9 ALA 224 H 0.05 0.19 -0.44 -0.55 8.40 7.65 1qm1A9 ALA 224 HA 0.04 0.03 0.18 -0.75 4.34 3.83 1qm1A9 ALA 224 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 1qm1A9 TYR 225 H 0.16 0.50 -0.16 -0.55 8.29 8.24 1qm1A9 TYR 225 HA -0.00 0.03 0.55 -0.75 4.56 4.39 1qm1A9 TYR 225 HB2 -0.00 -0.04 0.12 -0.04 3.06 3.09 1qm1A9 TYR 225 HB3 0.03 0.12 0.17 -0.04 2.98 3.26 1qm1A9 TYR 225 HD2 0.08 0.01 -0.06 -0.04 7.15 7.14 1qm1A9 TYR 225 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1qm1A9 TYR 226 H 0.31 0.40 -0.12 -0.55 8.29 8.33 1qm1A9 TYR 226 HA -0.06 0.02 0.30 -0.75 4.56 4.07 1qm1A9 TYR 226 HB2 0.10 0.05 0.17 -0.04 3.06 3.33 1qm1A9 TYR 226 HB3 0.02 0.04 0.07 -0.04 2.98 3.07 1qm1A9 TYR 226 HD2 0.11 -0.00 -0.03 -0.04 7.15 7.19 1qm1A9 TYR 226 HE2 0.04 -0.02 0.00 -0.04 6.85 6.83 1qm1A9 GLN 227 H 0.08 0.52 -0.19 -0.55 8.47 8.33 1qm1A9 GLN 227 HA 0.01 -0.03 0.38 -0.75 4.36 3.96 1qm1A9 GLN 227 HB2 0.02 0.06 0.09 -0.04 2.15 2.27 1qm1A9 GLN 227 HB3 -0.00 -0.04 -0.06 -0.04 2.02 1.88 1qm1A9 GLN 227 HG2 0.06 0.02 -0.02 -0.04 2.40 2.42 1qm1A9 GLN 227 HG3 0.03 -0.09 -0.18 -0.04 2.39 2.11 1qm1A9 GLN 227 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1qm1A9 GLN 227 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1qm1A9 ARG 228 H -0.11 0.37 -0.46 -0.55 8.46 7.71 1qm1A9 ARG 228 HA -0.08 -0.03 0.06 -0.75 4.34 3.53 1qm1A9 ARG 228 HB2 -0.17 0.17 0.20 -0.04 1.90 2.06 1qm1A9 ARG 228 HB3 -0.27 0.02 0.10 -0.04 1.80 1.61 1qm1A9 ARG 228 HG2 -0.08 -0.03 0.04 -0.04 1.67 1.56 1qm1A9 ARG 228 HG3 -0.12 -0.05 0.06 -0.04 1.67 1.51 1qm1A9 ARG 228 HD2 -0.09 -0.05 0.03 -0.04 3.22 3.06 1qm1A9 ARG 228 HD3 -0.13 0.02 0.05 -0.04 3.22 3.12