============================================================================= 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 5 0.840 11.278 -6.087 -1.630 -99.200 -91.000 HIS 17 0.900 -13.407 14.652 -2.896 -99.200 -91.000 PHE 18 1.000 -12.671 6.702 -3.877 -99.200 -91.000 TYR 22 0.840 -20.341 1.827 -8.850 -99.200 -91.000 TYR 26 0.840 -16.142 -0.909 -6.707 -99.200 -91.000 TYR 27 0.840 -11.068 2.601 0.370 -99.200 -91.000 HIS 32 0.900 -13.916 -6.681 4.211 -99.200 -91.000 TYR 34 0.840 -10.023 -2.326 -3.301 -99.200 -91.000 TYR 39 0.840 5.822 -7.806 1.852 -99.200 -91.000 TYR 40 0.840 8.082 0.770 4.153 -99.200 -91.000 TYR 46 0.840 15.657 2.603 -0.197 -99.200 -91.000 PHE 52 1.000 10.514 5.133 0.955 -99.200 -91.000 HIS 54 0.900 8.408 3.024 -8.849 -99.200 -91.000 HIS 64 0.900 -4.749 -7.024 -2.888 -99.200 -91.000 PHE 75 1.000 -6.787 -7.224 -7.675 -99.200 -91.000 TYR 95 0.840 10.232 8.780 4.435 -99.200 -91.000 TYR 102 0.840 17.533 8.070 9.101 -99.200 -91.000 TYR 103 0.840 18.220 14.501 8.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx1A13 GLY 124 H -0.02 0.15 0.04 -0.55 8.43 8.05 1dx1A13 GLY 124 HA2 -0.01 -0.02 0.12 -0.51 4.01 3.59 1dx1A13 GLY 124 HA3 0.01 0.00 0.09 -0.51 4.01 3.60 1dx1A13 LEU 125 H -0.10 0.13 0.03 -0.55 8.37 7.88 1dx1A13 LEU 125 HA -0.30 0.18 0.72 -0.75 4.35 4.19 1dx1A13 LEU 125 HB2 -0.26 0.00 0.15 -0.04 1.64 1.49 1dx1A13 LEU 125 HB3 -0.37 -0.04 0.01 -0.04 1.64 1.19 1dx1A13 LEU 125 HG -0.95 0.04 -0.04 -0.04 1.64 0.66 1dx1A13 LEU 125 HD13 -0.35 0.01 -0.01 -0.04 0.93 0.54 1dx1A13 LEU 125 HD23 -1.09 0.01 -0.08 -0.04 0.89 -0.31 1dx1A13 GLY 126 H -0.06 0.13 0.06 -0.55 8.43 8.02 1dx1A13 GLY 126 HA2 0.04 0.12 0.25 -0.51 4.01 3.92 1dx1A13 GLY 126 HA3 0.02 0.03 0.29 -0.51 4.01 3.83 1dx1A13 GLY 127 H 0.11 -0.00 -0.63 -0.55 8.43 7.37 1dx1A13 GLY 127 HA2 0.11 0.10 0.40 -0.51 4.01 4.12 1dx1A13 GLY 127 HA3 0.11 0.04 0.31 -0.51 4.01 3.96 1dx1A13 TYR 128 H 0.26 0.16 0.00 -0.55 8.29 8.16 1dx1A13 TYR 128 HA 0.04 0.01 0.20 -0.75 4.56 4.06 1dx1A13 TYR 128 HB2 0.16 0.03 -0.29 -0.04 3.06 2.92 1dx1A13 TYR 128 HB3 0.25 -0.06 0.08 -0.04 2.98 3.21 1dx1A13 TYR 128 HD2 0.06 -0.02 -0.08 -0.04 7.15 7.07 1dx1A13 TYR 128 HE2 -0.00 0.16 0.11 -0.04 6.85 7.08 1dx1A13 MET 129 H 0.37 0.33 0.16 -0.55 8.47 8.78 1dx1A13 MET 129 HA 0.05 0.08 0.35 -0.75 4.52 4.25 1dx1A13 MET 129 HB2 -0.03 0.05 0.17 -0.04 2.15 2.31 1dx1A13 MET 129 HB3 -0.06 -0.06 0.02 -0.04 2.03 1.89 1dx1A13 MET 129 HG2 -0.14 -0.10 0.05 -0.04 2.63 2.40 1dx1A13 MET 129 HG3 -0.12 0.09 -0.12 -0.04 2.56 2.37 1dx1A13 MET 129 HE3 -0.04 -0.02 -0.02 -0.04 2.10 1.99 1dx1A13 LEU 130 H -0.05 0.25 0.17 -0.55 8.37 8.19 1dx1A13 LEU 130 HA -0.18 0.10 1.06 -0.75 4.35 4.58 1dx1A13 LEU 130 HB2 -0.95 0.00 -0.19 -0.04 1.64 0.46 1dx1A13 LEU 130 HB3 -0.25 -0.01 0.05 -0.04 1.64 1.39 1dx1A13 LEU 130 HG -0.20 0.20 -0.18 -0.04 1.64 1.42 1dx1A13 LEU 130 HD13 -0.46 -0.02 -0.11 -0.04 0.93 0.29 1dx1A13 LEU 130 HD23 -0.34 -0.01 -0.07 -0.04 0.89 0.42 1dx1A13 GLY 131 H 0.06 0.60 0.33 -0.55 8.43 8.87 1dx1A13 GLY 131 HA2 0.10 0.03 0.40 -0.51 4.01 4.03 1dx1A13 GLY 131 HA3 0.08 0.02 0.49 -0.51 4.01 4.09 1dx1A13 SER 132 H 0.04 0.05 0.21 -0.55 8.46 8.21 1dx1A13 SER 132 HA 0.00 0.08 0.65 -0.75 4.49 4.47 1dx1A13 SER 132 HB2 0.01 0.07 0.15 -0.04 3.95 4.14 1dx1A13 SER 132 HB3 0.01 -0.01 0.17 -0.04 3.93 4.06 1dx1A13 ALA 133 H 0.01 0.03 0.16 -0.55 8.40 8.05 1dx1A13 ALA 133 HA 0.01 0.25 0.62 -0.75 4.34 4.46 1dx1A13 ALA 133 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1dx1A13 MET 134 H 0.02 0.61 0.35 -0.55 8.47 8.90 1dx1A13 MET 134 HA 0.02 0.08 0.74 -0.75 4.52 4.61 1dx1A13 MET 134 HB2 0.01 0.05 -0.25 -0.04 2.15 1.93 1dx1A13 MET 134 HB3 0.02 0.02 -0.16 -0.04 2.03 1.87 1dx1A13 MET 134 HG2 0.01 -0.04 -0.10 -0.04 2.63 2.45 1dx1A13 MET 134 HG3 0.02 0.11 -0.08 -0.04 2.56 2.58 1dx1A13 MET 134 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1dx1A13 SER 135 H 0.02 0.13 0.11 -0.55 8.46 8.18 1dx1A13 SER 135 HA 0.02 0.08 0.64 -0.75 4.49 4.48 1dx1A13 SER 135 HB2 0.02 -0.02 0.14 -0.04 3.95 4.04 1dx1A13 SER 135 HB3 0.02 0.04 -0.04 -0.04 3.93 3.90 1dx1A13 ARG 136 H 0.03 0.11 0.15 -0.55 8.46 8.19 1dx1A13 ARG 136 HA 0.10 0.12 0.03 -0.75 4.34 3.83 1dx1A13 ARG 136 HB2 0.00 -0.08 0.15 -0.04 1.90 1.93 1dx1A13 ARG 136 HB3 0.14 0.04 -0.02 -0.04 1.80 1.92 1dx1A13 ARG 136 HG2 0.07 0.13 0.04 -0.04 1.67 1.87 1dx1A13 ARG 136 HG3 0.03 0.04 0.11 -0.04 1.67 1.80 1dx1A13 ARG 136 HD2 -0.08 -0.11 0.00 -0.04 3.22 2.99 1dx1A13 ARG 136 HD3 -0.02 0.28 -0.05 -0.04 3.22 3.39 1dx1A13 PRO 137 HA 0.08 0.02 0.34 -0.51 4.44 4.38 1dx1A13 PRO 137 HB2 0.01 -0.00 -0.08 -0.04 2.28 2.17 1dx1A13 PRO 137 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 1dx1A13 PRO 137 HG2 0.03 -0.07 0.14 -0.04 2.03 2.09 1dx1A13 PRO 137 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1dx1A13 PRO 137 HD2 0.13 0.07 0.13 -0.04 3.68 3.97 1dx1A13 PRO 137 HD3 0.06 0.25 0.18 -0.04 3.65 4.10 1dx1A13 LEU 138 H 0.11 0.12 0.18 -0.55 8.37 8.24 1dx1A13 LEU 138 HA 0.38 0.03 0.62 -0.75 4.35 4.63 1dx1A13 LEU 138 HB2 0.11 -0.01 0.18 -0.04 1.64 1.87 1dx1A13 LEU 138 HB3 0.11 0.00 0.01 -0.04 1.64 1.72 1dx1A13 LEU 138 HG 0.29 0.07 0.01 -0.04 1.64 1.97 1dx1A13 LEU 138 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 1dx1A13 LEU 138 HD23 0.37 -0.02 0.06 -0.04 0.89 1.26 1dx1A13 ILE 139 H -0.06 0.10 0.15 -0.55 8.25 7.89 1dx1A13 ILE 139 HA -0.22 0.16 0.60 -0.75 4.18 3.97 1dx1A13 ILE 139 HB -1.14 -0.06 -0.05 -0.04 1.89 0.59 1dx1A13 ILE 139 HG12 -0.29 0.07 0.05 -0.04 1.49 1.28 1dx1A13 ILE 139 HG13 -0.25 -0.01 -0.01 -0.04 1.21 0.90 1dx1A13 ILE 139 HG23 -0.34 0.02 -0.04 -0.04 0.93 0.53 1dx1A13 ILE 139 HD13 -0.13 0.00 -0.28 -0.04 0.88 0.44 1dx1A13 HIS 140 H -0.22 0.20 0.04 -0.55 8.41 7.88 1dx1A13 HIS 140 HA -0.17 0.09 0.82 -0.75 4.63 4.61 1dx1A13 HIS 140 HB2 -0.11 0.05 0.06 -0.04 3.26 3.22 1dx1A13 HIS 140 HB3 -0.13 0.03 0.12 -0.04 3.20 3.18 1dx1A13 HIS 140 HD2 0.00 -0.19 -0.25 -0.04 6.97 6.48 1dx1A13 HIS 140 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 1dx1A13 PHE 141 H 0.01 0.20 0.01 -0.55 8.34 8.01 1dx1A13 PHE 141 HA 0.03 0.18 0.61 -0.75 4.62 4.69 1dx1A13 PHE 141 HB2 0.07 -0.06 0.11 -0.04 3.15 3.22 1dx1A13 PHE 141 HB3 0.03 -0.03 0.05 -0.04 3.06 3.07 1dx1A13 PHE 141 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.19 1dx1A13 PHE 141 HE2 -0.08 0.03 0.01 -0.04 7.38 7.30 1dx1A13 PHE 141 HZ -0.46 0.04 0.02 -0.04 7.32 6.88 1dx1A13 GLY 142 H 0.38 0.08 0.02 -0.55 8.43 8.36 1dx1A13 GLY 142 HA2 0.09 0.23 0.61 -0.51 4.01 4.43 1dx1A13 GLY 142 HA3 0.24 0.05 0.25 -0.51 4.01 4.04 1dx1A13 SER 143 H 0.25 0.04 -0.33 -0.55 8.46 7.87 1dx1A13 SER 143 HA 0.12 0.21 0.79 -0.75 4.49 4.86 1dx1A13 SER 143 HB2 0.16 0.00 0.08 -0.04 3.95 4.16 1dx1A13 SER 143 HB3 0.18 -0.18 0.03 -0.04 3.93 3.92 1dx1A13 ASP 144 H 0.11 0.29 0.08 -0.55 8.40 8.33 1dx1A13 ASP 144 HA 0.09 0.11 0.43 -0.75 4.63 4.50 1dx1A13 ASP 144 HB2 0.08 0.09 0.11 -0.04 2.71 2.95 1dx1A13 ASP 144 HB3 0.09 -0.02 0.14 -0.04 2.70 2.87 1dx1A13 TYR 145 H 0.21 0.08 -0.21 -0.55 8.29 7.82 1dx1A13 TYR 145 HA 0.05 0.15 0.35 -0.75 4.56 4.35 1dx1A13 TYR 145 HB2 0.05 0.06 0.09 -0.04 3.06 3.22 1dx1A13 TYR 145 HB3 0.05 -0.08 0.08 -0.04 2.98 2.99 1dx1A13 TYR 145 HD2 0.06 -0.01 -0.01 -0.04 7.15 7.15 1dx1A13 TYR 145 HE2 0.10 0.02 -0.03 -0.04 6.85 6.90 1dx1A13 GLU 146 H 0.10 0.08 -0.16 -0.55 8.60 8.07 1dx1A13 GLU 146 HA -0.34 0.05 0.33 -0.75 4.29 3.58 1dx1A13 GLU 146 HB2 -0.01 0.00 0.11 -0.04 2.09 2.14 1dx1A13 GLU 146 HB3 -0.80 0.06 -0.02 -0.04 1.99 1.19 1dx1A13 GLU 146 HG2 -0.31 0.02 0.02 -0.04 2.34 2.03 1dx1A13 GLU 146 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 1dx1A13 ASP 147 H -0.04 0.31 -0.47 -0.55 8.40 7.66 1dx1A13 ASP 147 HA -0.06 0.05 0.37 -0.75 4.63 4.24 1dx1A13 ASP 147 HB2 0.09 0.03 0.18 -0.04 2.71 2.96 1dx1A13 ASP 147 HB3 0.06 0.07 0.07 -0.04 2.70 2.85 1dx1A13 ARG 148 H -0.01 0.48 0.02 -0.55 8.46 8.40 1dx1A13 ARG 148 HA -0.02 0.04 0.50 -0.75 4.34 4.10 1dx1A13 ARG 148 HB2 0.01 -0.00 0.13 -0.04 1.90 1.99 1dx1A13 ARG 148 HB3 -0.01 0.10 0.14 -0.04 1.80 1.99 1dx1A13 ARG 148 HG2 -0.02 0.00 -0.01 -0.04 1.67 1.61 1dx1A13 ARG 148 HG3 -0.06 -0.02 -0.13 -0.04 1.67 1.42 1dx1A13 ARG 148 HD2 -0.04 0.02 0.01 -0.04 3.22 3.17 1dx1A13 ARG 148 HD3 -0.03 -0.02 0.07 -0.04 3.22 3.20 1dx1A13 TYR 149 H -0.07 0.39 -0.29 -0.55 8.29 7.76 1dx1A13 TYR 149 HA -0.20 0.01 0.31 -0.75 4.56 3.94 1dx1A13 TYR 149 HB2 -0.52 0.11 0.02 -0.04 3.06 2.63 1dx1A13 TYR 149 HB3 -0.30 0.09 0.12 -0.04 2.98 2.85 1dx1A13 TYR 149 HD2 -0.57 0.01 -0.15 -0.04 7.15 6.39 1dx1A13 TYR 149 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1dx1A13 TYR 150 H -0.01 0.60 -0.17 -0.55 8.29 8.15 1dx1A13 TYR 150 HA 0.11 0.01 0.34 -0.75 4.56 4.26 1dx1A13 TYR 150 HB2 -0.27 -0.03 0.12 -0.04 3.06 2.85 1dx1A13 TYR 150 HB3 -0.06 0.13 0.15 -0.04 2.98 3.16 1dx1A13 TYR 150 HD2 0.28 -0.05 -0.02 -0.04 7.15 7.33 1dx1A13 TYR 150 HE2 0.24 0.05 -0.27 -0.04 6.85 6.83 1dx1A13 ARG 151 H -0.02 0.31 -0.19 -0.55 8.46 8.02 1dx1A13 ARG 151 HA -0.25 0.03 0.28 -0.75 4.34 3.65 1dx1A13 ARG 151 HB2 -0.07 0.05 0.18 -0.04 1.90 2.02 1dx1A13 ARG 151 HB3 -0.08 -0.02 0.04 -0.04 1.80 1.70 1dx1A13 ARG 151 HG2 0.01 0.14 0.16 -0.04 1.67 1.94 1dx1A13 ARG 151 HG3 -0.01 -0.10 -0.03 -0.04 1.67 1.49 1dx1A13 ARG 151 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1dx1A13 ARG 151 HD3 -0.03 0.01 0.01 -0.04 3.22 3.18 1dx1A13 GLU 152 H -0.12 0.56 -0.13 -0.55 8.60 8.37 1dx1A13 GLU 152 HA -0.17 0.06 0.65 -0.75 4.29 4.08 1dx1A13 GLU 152 HB2 -0.16 0.04 0.15 -0.04 2.09 2.09 1dx1A13 GLU 152 HB3 -0.12 -0.03 0.05 -0.04 1.99 1.84 1dx1A13 GLU 152 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.22 1dx1A13 GLU 152 HG3 -0.10 0.05 0.02 -0.04 2.34 2.28 1dx1A13 ASN 153 H -0.14 0.57 -0.01 -0.55 8.53 8.40 1dx1A13 ASN 153 HA -0.22 0.04 0.31 -0.75 4.76 4.14 1dx1A13 ASN 153 HB2 -0.11 0.10 0.12 -0.04 2.88 2.95 1dx1A13 ASN 153 HB3 -0.52 -0.11 0.20 -0.04 2.79 2.32 1dx1A13 ASN 153 HD21 -0.37 -0.05 0.02 -0.04 7.03 6.59 1dx1A13 ASN 153 HD22 0.30 -0.06 0.01 -0.04 7.74 7.95 1dx1A13 MET 154 H -0.40 0.37 -0.57 -0.55 8.47 7.33 1dx1A13 MET 154 HA -0.31 -0.02 0.26 -0.75 4.52 3.70 1dx1A13 MET 154 HB2 -0.38 0.01 0.02 -0.04 2.15 1.75 1dx1A13 MET 154 HB3 -0.27 -0.04 -0.02 -0.04 2.03 1.66 1dx1A13 MET 154 HG2 -1.02 -0.04 -0.10 -0.04 2.63 1.43 1dx1A13 MET 154 HG3 -0.44 0.18 0.08 -0.04 2.56 2.34 1dx1A13 MET 154 HE3 -0.44 0.01 -0.10 -0.04 2.10 1.52 1dx1A13 HIS 155 H -0.55 0.12 -0.31 -0.55 8.41 7.13 1dx1A13 HIS 155 HA -0.04 0.26 0.73 -0.75 4.63 4.83 1dx1A13 HIS 155 HB2 -0.03 -0.01 0.07 -0.04 3.26 3.25 1dx1A13 HIS 155 HB3 -0.05 -0.02 0.02 -0.04 3.20 3.10 1dx1A13 HIS 155 HD2 -0.10 -0.02 -0.10 -0.04 6.97 6.72 1dx1A13 HIS 155 HE1 -0.06 -0.05 0.03 -0.04 7.75 7.63 1dx1A13 ARG 156 H -0.06 0.21 -0.13 -0.55 8.46 7.92 1dx1A13 ARG 156 HA 0.07 0.03 0.64 -0.75 4.34 4.34 1dx1A13 ARG 156 HB2 -0.15 -0.09 0.20 -0.04 1.90 1.82 1dx1A13 ARG 156 HB3 -0.52 -0.01 0.13 -0.04 1.80 1.36 1dx1A13 ARG 156 HG2 0.05 0.01 0.03 -0.04 1.67 1.72 1dx1A13 ARG 156 HG3 -0.02 0.00 0.08 -0.04 1.67 1.69 1dx1A13 ARG 156 HD2 -0.07 -0.03 0.04 -0.04 3.22 3.12 1dx1A13 ARG 156 HD3 0.00 -0.06 0.03 -0.04 3.22 3.15 1dx1A13 TYR 157 H -0.30 0.31 -0.11 -0.55 8.29 7.64 1dx1A13 TYR 157 HA 0.07 0.01 0.35 -0.75 4.56 4.23 1dx1A13 TYR 157 HB2 0.17 0.14 0.02 -0.04 3.06 3.35 1dx1A13 TYR 157 HB3 0.10 -0.05 0.10 -0.04 2.98 3.08 1dx1A13 TYR 157 HD2 0.46 0.05 -0.12 -0.04 7.15 7.50 1dx1A13 TYR 157 HE2 0.30 -0.05 -0.05 -0.04 6.85 7.02 1dx1A13 PRO 158 HA -0.05 0.13 0.52 -0.51 4.44 4.53 1dx1A13 PRO 158 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.22 1dx1A13 PRO 158 HB3 -0.06 0.00 0.10 -0.04 2.02 2.02 1dx1A13 PRO 158 HG2 -0.10 -0.01 0.04 -0.04 2.03 1.92 1dx1A13 PRO 158 HG3 -0.46 0.05 0.06 -0.04 2.03 1.64 1dx1A13 PRO 158 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 1dx1A13 PRO 158 HD3 -0.34 0.07 0.19 -0.04 3.65 3.54 1dx1A13 ASN 159 H 0.01 0.08 0.12 -0.55 8.53 8.20 1dx1A13 ASN 159 HA 0.04 0.14 0.37 -0.75 4.76 4.55 1dx1A13 ASN 159 HB2 0.03 0.12 0.28 -0.04 2.88 3.26 1dx1A13 ASN 159 HB3 0.04 0.16 0.01 -0.04 2.79 2.96 1dx1A13 ASN 159 HD21 0.02 -0.11 -0.04 -0.04 7.03 6.85 1dx1A13 ASN 159 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 1dx1A13 GLN 160 H 0.01 0.24 0.12 -0.55 8.47 8.29 1dx1A13 GLN 160 HA 0.00 0.26 0.44 -0.75 4.36 4.30 1dx1A13 GLN 160 HB2 -0.00 -0.06 -0.05 -0.04 2.15 2.00 1dx1A13 GLN 160 HB3 -0.03 0.02 -0.02 -0.04 2.02 1.95 1dx1A13 GLN 160 HG2 -0.01 0.15 -0.42 -0.04 2.40 2.09 1dx1A13 GLN 160 HG3 0.00 -0.06 -0.35 -0.04 2.39 1.94 1dx1A13 GLN 160 HE21 -0.06 0.37 -0.03 -0.04 6.97 7.21 1dx1A13 GLN 160 HE22 -0.05 -0.07 -0.06 -0.04 7.69 7.48 1dx1A13 VAL 161 H 0.00 0.26 0.07 -0.55 8.24 8.02 1dx1A13 VAL 161 HA 0.00 0.12 0.77 -0.75 4.13 4.27 1dx1A13 VAL 161 HB -0.24 0.01 -0.08 -0.04 2.12 1.76 1dx1A13 VAL 161 HG13 -0.08 0.00 -0.30 -0.04 0.97 0.55 1dx1A13 VAL 161 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.77 1dx1A13 TYR 162 H 0.16 0.19 0.09 -0.55 8.29 8.19 1dx1A13 TYR 162 HA 0.17 0.16 0.90 -0.75 4.56 5.03 1dx1A13 TYR 162 HB2 0.03 -0.03 0.07 -0.04 3.06 3.09 1dx1A13 TYR 162 HB3 0.02 -0.02 0.12 -0.04 2.98 3.06 1dx1A13 TYR 162 HD2 0.08 0.03 -0.05 -0.04 7.15 7.17 1dx1A13 TYR 162 HE2 0.05 0.07 -0.09 -0.04 6.85 6.84 1dx1A13 TYR 163 H 0.42 0.60 0.28 -0.55 8.29 9.04 1dx1A13 TYR 163 HA 0.33 0.06 0.64 -0.75 4.56 4.84 1dx1A13 TYR 163 HB2 0.11 0.00 0.03 -0.04 3.06 3.16 1dx1A13 TYR 163 HB3 0.08 0.03 -0.47 -0.04 2.98 2.58 1dx1A13 TYR 163 HD2 0.16 0.04 -0.21 -0.04 7.15 7.10 1dx1A13 TYR 163 HE2 0.31 -0.03 -0.14 -0.04 6.85 6.94 1dx1A13 ARG 164 H 0.13 0.12 0.11 -0.55 8.46 8.27 1dx1A13 ARG 164 HA -0.16 0.11 0.59 -0.75 4.34 4.14 1dx1A13 ARG 164 HB2 -0.10 -0.02 0.08 -0.04 1.90 1.82 1dx1A13 ARG 164 HB3 -0.19 0.08 0.01 -0.04 1.80 1.66 1dx1A13 ARG 164 HG2 -0.25 -0.03 -0.07 -0.04 1.67 1.27 1dx1A13 ARG 164 HG3 -0.41 -0.03 0.04 -0.04 1.67 1.23 1dx1A13 ARG 164 HD2 -0.40 -0.00 -0.00 -0.04 3.22 2.78 1dx1A13 ARG 164 HD3 -0.41 -0.00 -0.00 -0.04 3.22 2.77 1dx1A13 PRO 165 HA -0.33 0.11 0.26 -0.51 4.44 3.97 1dx1A13 PRO 165 HB2 -0.09 -0.07 0.08 -0.04 2.28 2.16 1dx1A13 PRO 165 HB3 -0.18 0.08 0.05 -0.04 2.02 1.92 1dx1A13 PRO 165 HG2 -0.09 -0.02 -0.07 -0.04 2.03 1.80 1dx1A13 PRO 165 HG3 -0.10 0.08 0.04 -0.04 2.03 2.01 1dx1A13 PRO 165 HD2 -0.13 0.08 0.07 -0.04 3.68 3.66 1dx1A13 PRO 165 HD3 -0.17 0.18 0.20 -0.04 3.65 3.82 1dx1A13 VAL 166 H -0.02 0.13 0.08 -0.55 8.24 7.87 1dx1A13 VAL 166 HA -0.07 0.08 0.24 -0.75 4.13 3.62 1dx1A13 VAL 166 HB -0.39 0.00 0.02 -0.04 2.12 1.71 1dx1A13 VAL 166 HG13 -0.63 0.03 -0.16 -0.04 0.97 0.17 1dx1A13 VAL 166 HG23 -0.10 -0.00 -0.00 -0.04 0.95 0.80 1dx1A13 ASP 167 H -0.14 0.02 -0.16 -0.55 8.40 7.57 1dx1A13 ASP 167 HA -0.06 0.03 0.31 -0.75 4.63 4.17 1dx1A13 ASP 167 HB2 -0.06 0.04 -0.20 -0.04 2.71 2.45 1dx1A13 ASP 167 HB3 -0.04 -0.07 0.10 -0.04 2.70 2.66 1dx1A13 GLN 168 H 0.01 0.09 0.24 -0.55 8.47 8.26 1dx1A13 GLN 168 HA 0.16 0.17 0.80 -0.75 4.36 4.73 1dx1A13 GLN 168 HB2 0.07 0.00 0.15 -0.04 2.15 2.34 1dx1A13 GLN 168 HB3 0.05 -0.03 -0.03 -0.04 2.02 1.97 1dx1A13 GLN 168 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.30 1dx1A13 GLN 168 HG3 0.01 0.05 -0.17 -0.04 2.39 2.24 1dx1A13 GLN 168 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1dx1A13 GLN 168 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1dx1A13 TYR 169 H 0.11 0.61 0.25 -0.55 8.29 8.70 1dx1A13 TYR 169 HA -0.01 0.01 0.44 -0.75 4.56 4.24 1dx1A13 TYR 169 HB2 -0.05 -0.04 0.12 -0.04 3.06 3.05 1dx1A13 TYR 169 HB3 -0.12 0.09 0.09 -0.04 2.98 3.01 1dx1A13 TYR 169 HD2 0.03 0.09 0.01 -0.04 7.15 7.24 1dx1A13 TYR 169 HE2 0.18 -0.04 0.01 -0.04 6.85 6.96 1dx1A13 SER 170 H -0.40 0.28 0.23 -0.55 8.46 8.03 1dx1A13 SER 170 HA -0.18 0.12 0.20 -0.75 4.49 3.87 1dx1A13 SER 170 HB2 -0.06 -0.20 0.19 -0.04 3.95 3.83 1dx1A13 SER 170 HB3 0.01 0.27 0.19 -0.04 3.93 4.36 1dx1A13 ASN 171 H -0.16 0.15 0.10 -0.55 8.53 8.07 1dx1A13 ASN 171 HA -0.11 0.02 0.38 -0.75 4.76 4.30 1dx1A13 ASN 171 HB2 -0.17 0.30 0.26 -0.04 2.88 3.23 1dx1A13 ASN 171 HB3 -0.05 -0.36 0.06 -0.04 2.79 2.40 1dx1A13 ASN 171 HD21 -0.04 0.08 -0.09 -0.04 7.03 6.95 1dx1A13 ASN 171 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.71 1dx1A13 GLN 172 H -0.06 -0.01 0.12 -0.55 8.47 7.98 1dx1A13 GLN 172 HA -0.05 0.28 0.82 -0.75 4.36 4.65 1dx1A13 GLN 172 HB2 -0.09 0.13 -0.03 -0.04 2.15 2.12 1dx1A13 GLN 172 HB3 -0.04 -0.06 0.17 -0.04 2.02 2.04 1dx1A13 GLN 172 HG2 -0.02 -0.02 -0.11 -0.04 2.40 2.21 1dx1A13 GLN 172 HG3 -0.04 0.05 0.00 -0.04 2.39 2.37 1dx1A13 GLN 172 HE21 0.02 0.00 -0.03 -0.04 6.97 6.93 1dx1A13 GLN 172 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 1dx1A13 ASN 173 H -0.02 0.15 0.19 -0.55 8.53 8.31 1dx1A13 ASN 173 HA -0.01 0.14 0.24 -0.75 4.76 4.37 1dx1A13 ASN 173 HB2 -0.02 0.05 0.15 -0.04 2.88 3.03 1dx1A13 ASN 173 HB3 -0.02 -0.01 0.14 -0.04 2.79 2.86 1dx1A13 ASN 173 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.91 1dx1A13 ASN 173 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.68 1dx1A13 ASN 174 H 0.00 -0.01 -0.09 -0.55 8.53 7.88 1dx1A13 ASN 174 HA 0.03 0.14 0.46 -0.75 4.76 4.64 1dx1A13 ASN 174 HB2 0.00 -0.02 0.09 -0.04 2.88 2.92 1dx1A13 ASN 174 HB3 0.02 0.04 -0.01 -0.04 2.79 2.80 1dx1A13 ASN 174 HD21 0.18 -0.08 0.06 -0.04 7.03 7.15 1dx1A13 ASN 174 HD22 0.10 0.05 0.01 -0.04 7.74 7.85 1dx1A13 PHE 175 H 0.10 -0.01 -0.40 -0.55 8.34 7.48 1dx1A13 PHE 175 HA -0.03 0.08 0.41 -0.75 4.62 4.33 1dx1A13 PHE 175 HB2 -0.53 0.12 0.04 -0.04 3.15 2.74 1dx1A13 PHE 175 HB3 -0.31 -0.05 -0.22 -0.04 3.06 2.44 1dx1A13 PHE 175 HD2 -0.14 -0.03 -0.04 -0.04 7.28 7.03 1dx1A13 PHE 175 HE2 -0.08 0.08 -0.10 -0.04 7.38 7.24 1dx1A13 PHE 175 HZ 0.31 -0.02 -0.12 -0.04 7.32 7.45 1dx1A13 VAL 176 H -0.05 0.68 -0.05 -0.55 8.24 8.26 1dx1A13 VAL 176 HA -0.62 0.06 0.40 -0.75 4.13 3.21 1dx1A13 VAL 176 HB -0.08 0.05 0.04 -0.04 2.12 2.09 1dx1A13 VAL 176 HG13 -0.13 -0.00 -0.04 -0.04 0.97 0.76 1dx1A13 VAL 176 HG23 -0.08 0.02 -0.01 -0.04 0.95 0.84 1dx1A13 HIS 177 H 0.02 0.32 -0.39 -0.55 8.41 7.81 1dx1A13 HIS 177 HA -0.08 -0.00 0.52 -0.75 4.63 4.31 1dx1A13 HIS 177 HB2 -0.04 -0.03 0.12 -0.04 3.26 3.27 1dx1A13 HIS 177 HB3 -0.04 0.14 0.22 -0.04 3.20 3.49 1dx1A13 HIS 177 HD2 -0.03 -0.02 0.01 -0.04 6.97 6.88 1dx1A13 HIS 177 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 1dx1A13 ASP 178 H 0.01 0.52 -0.09 -0.55 8.40 8.29 1dx1A13 ASP 178 HA -0.30 -0.02 0.30 -0.75 4.63 3.85 1dx1A13 ASP 178 HB2 0.16 0.13 0.19 -0.04 2.71 3.15 1dx1A13 ASP 178 HB3 0.13 0.04 0.09 -0.04 2.70 2.91 1dx1A13 CYS 179 H -0.22 0.59 -0.23 -0.55 8.50 8.09 1dx1A13 CYS 179 HA 0.04 0.09 0.57 -0.75 4.58 4.52 1dx1A13 CYS 179 HB2 -0.37 0.03 0.05 -0.04 2.97 2.63 1dx1A13 CYS 179 HB3 -0.41 0.09 0.16 -0.04 2.97 2.76 1dx1A13 VAL 180 H -0.20 0.63 -0.01 -0.55 8.24 8.10 1dx1A13 VAL 180 HA -0.11 -0.04 0.37 -0.75 4.13 3.59 1dx1A13 VAL 180 HB -0.15 0.11 0.24 -0.04 2.12 2.28 1dx1A13 VAL 180 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.77 1dx1A13 VAL 180 HG23 -0.11 0.02 0.08 -0.04 0.95 0.89 1dx1A13 ASN 181 H -0.28 0.78 -0.07 -0.55 8.53 8.42 1dx1A13 ASN 181 HA -0.14 -0.04 0.24 -0.75 4.76 4.08 1dx1A13 ASN 181 HB2 -0.63 0.11 0.08 -0.04 2.88 2.40 1dx1A13 ASN 181 HB3 -0.22 0.06 0.13 -0.04 2.79 2.72 1dx1A13 ASN 181 HD21 0.11 0.00 -0.02 -0.04 7.03 7.08 1dx1A13 ASN 181 HD22 0.08 -0.02 -0.01 -0.04 7.74 7.75 1dx1A13 ILE 182 H -0.09 0.48 -0.09 -0.55 8.25 8.00 1dx1A13 ILE 182 HA -0.12 -0.04 0.45 -0.75 4.18 3.71 1dx1A13 ILE 182 HB 0.04 0.31 0.28 -0.04 1.89 2.47 1dx1A13 ILE 182 HG12 -0.32 -0.03 0.03 -0.04 1.49 1.12 1dx1A13 ILE 182 HG13 -0.21 -0.08 0.03 -0.04 1.21 0.91 1dx1A13 ILE 182 HG23 -0.16 -0.01 -0.09 -0.04 0.93 0.63 1dx1A13 ILE 182 HD13 0.13 -0.01 0.07 -0.04 0.88 1.02 1dx1A13 THR 183 H -0.03 0.62 -0.05 -0.55 8.28 8.26 1dx1A13 THR 183 HA 0.05 0.00 0.42 -0.75 4.39 4.10 1dx1A13 THR 183 HB -0.02 0.05 0.20 -0.04 4.32 4.51 1dx1A13 THR 183 HG23 0.06 0.01 0.04 -0.04 1.22 1.28 1dx1A13 VAL 184 H -0.05 0.75 0.08 -0.55 8.24 8.46 1dx1A13 VAL 184 HA -0.02 0.00 0.44 -0.75 4.13 3.80 1dx1A13 VAL 184 HB -0.08 0.11 0.10 -0.04 2.12 2.20 1dx1A13 VAL 184 HG13 -0.12 -0.02 -0.04 -0.04 0.97 0.74 1dx1A13 VAL 184 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 1dx1A13 LYS 185 H -0.08 0.59 -0.18 -0.55 8.42 8.20 1dx1A13 LYS 185 HA -0.09 -0.08 0.39 -0.75 4.32 3.79 1dx1A13 LYS 185 HB2 -0.08 0.08 0.16 -0.04 1.87 1.99 1dx1A13 LYS 185 HB3 -0.10 0.15 0.24 -0.04 1.79 2.03 1dx1A13 LYS 185 HG2 -0.08 -0.04 -0.17 -0.04 1.46 1.12 1dx1A13 LYS 185 HG3 -0.07 -0.06 0.03 -0.04 1.46 1.33 1dx1A13 LYS 185 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.53 1dx1A13 LYS 185 HD3 -0.07 0.03 -0.03 -0.04 1.68 1.56 1dx1A13 LYS 185 HE2 -0.12 -0.01 -0.05 -0.04 2.99 2.78 1dx1A13 LYS 185 HE3 -0.16 0.08 -0.01 -0.04 2.99 2.85 1dx1A13 GLU 186 H -0.08 0.77 -0.03 -0.55 8.60 8.72 1dx1A13 GLU 186 HA -0.07 -0.08 0.33 -0.75 4.29 3.72 1dx1A13 GLU 186 HB2 -0.07 0.18 0.21 -0.04 2.09 2.37 1dx1A13 GLU 186 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 1dx1A13 GLU 186 HG2 -0.28 -0.02 0.06 -0.04 2.34 2.05 1dx1A13 GLU 186 HG3 -0.59 -0.03 0.00 -0.04 2.34 1.68 1dx1A13 HIS 187 H 0.08 0.45 -0.34 -0.55 8.41 8.05 1dx1A13 HIS 187 HA 0.07 0.07 0.74 -0.75 4.63 4.75 1dx1A13 HIS 187 HB2 0.05 -0.00 0.11 -0.04 3.26 3.37 1dx1A13 HIS 187 HB3 -0.06 0.06 0.22 -0.04 3.20 3.38 1dx1A13 HIS 187 HD2 0.03 -0.08 -0.02 -0.04 6.97 6.85 1dx1A13 HIS 187 HE1 0.24 0.25 0.04 -0.04 7.75 8.23 1dx1A13 THR 188 H -0.13 0.70 0.14 -0.55 8.28 8.44 1dx1A13 THR 188 HA -0.53 -0.02 0.16 -0.75 4.39 3.25 1dx1A13 THR 188 HB -0.30 -0.05 0.02 -0.04 4.32 3.94 1dx1A13 THR 188 HG23 -0.84 -0.01 0.01 -0.04 1.22 0.35 1dx1A13 VAL 189 H -0.07 0.77 0.03 -0.55 8.24 8.43 1dx1A13 VAL 189 HA -0.01 -0.03 0.31 -0.75 4.13 3.65 1dx1A13 VAL 189 HB -0.04 0.09 0.08 -0.04 2.12 2.21 1dx1A13 VAL 189 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1dx1A13 VAL 189 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.88 1dx1A13 THR 190 H 0.00 0.27 -0.15 -0.55 8.28 7.85 1dx1A13 THR 190 HA 0.01 -0.00 0.30 -0.75 4.39 3.95 1dx1A13 THR 190 HB 0.06 0.15 0.18 -0.04 4.32 4.67 1dx1A13 THR 190 HG23 0.04 -0.02 0.00 -0.04 1.22 1.20 1dx1A13 THR 191 H 0.03 0.71 -0.06 -0.55 8.28 8.41 1dx1A13 THR 191 HA 0.03 0.06 0.36 -0.75 4.39 4.08 1dx1A13 THR 191 HB 0.16 -0.03 -0.04 -0.04 4.32 4.36 1dx1A13 THR 191 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1dx1A13 THR 192 H 0.13 0.69 -0.10 -0.55 8.28 8.45 1dx1A13 THR 192 HA 0.05 -0.02 0.55 -0.75 4.39 4.21 1dx1A13 THR 192 HB 0.06 0.13 0.15 -0.04 4.32 4.61 1dx1A13 THR 192 HG23 0.05 -0.01 0.07 -0.04 1.22 1.29 1dx1A13 THR 193 H 0.03 0.41 -0.35 -0.55 8.28 7.83 1dx1A13 THR 193 HA 0.01 -0.03 0.47 -0.75 4.39 4.09 1dx1A13 THR 193 HB 0.01 0.14 0.23 -0.04 4.32 4.66 1dx1A13 THR 193 HG23 0.01 -0.03 0.05 -0.04 1.22 1.21 1dx1A13 LYS 194 H 0.01 0.42 -0.78 -0.55 8.42 7.52 1dx1A13 LYS 194 HA 0.00 0.08 0.73 -0.75 4.32 4.37 1dx1A13 LYS 194 HB2 0.00 0.11 0.09 -0.04 1.87 2.03 1dx1A13 LYS 194 HB3 -0.00 -0.07 0.16 -0.04 1.79 1.83 1dx1A13 LYS 194 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1dx1A13 LYS 194 HG3 0.01 0.05 -0.24 -0.04 1.46 1.25 1dx1A13 LYS 194 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 1dx1A13 LYS 194 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 1dx1A13 LYS 194 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1dx1A13 LYS 194 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1dx1A13 GLY 195 H 0.00 0.50 -0.04 -0.55 8.43 8.35 1dx1A13 GLY 195 HA2 -0.01 -0.02 0.47 -0.51 4.01 3.94 1dx1A13 GLY 195 HA3 -0.01 0.02 0.41 -0.51 4.01 3.92 1dx1A13 GLU 196 H -0.02 0.23 0.19 -0.55 8.60 8.46 1dx1A13 GLU 196 HA -0.10 0.11 0.62 -0.75 4.29 4.18 1dx1A13 GLU 196 HB2 -0.14 0.03 -0.27 -0.04 2.09 1.67 1dx1A13 GLU 196 HB3 -0.32 -0.02 0.00 -0.04 1.99 1.60 1dx1A13 GLU 196 HG2 -0.06 0.15 -0.37 -0.04 2.34 2.02 1dx1A13 GLU 196 HG3 -0.09 -0.03 -0.06 -0.04 2.34 2.12 1dx1A13 ASN 197 H -0.22 0.19 0.13 -0.55 8.53 8.09 1dx1A13 ASN 197 HA -0.02 0.17 0.76 -0.75 4.76 4.91 1dx1A13 ASN 197 HB2 0.00 -0.02 0.01 -0.04 2.88 2.82 1dx1A13 ASN 197 HB3 -0.03 0.05 -0.11 -0.04 2.79 2.66 1dx1A13 ASN 197 HD21 0.02 -0.01 -0.12 -0.04 7.03 6.88 1dx1A13 ASN 197 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 1dx1A13 PHE 198 H 0.13 0.30 0.13 -0.55 8.34 8.35 1dx1A13 PHE 198 HA 0.09 0.08 0.68 -0.75 4.62 4.72 1dx1A13 PHE 198 HB2 0.01 0.02 0.04 -0.04 3.15 3.18 1dx1A13 PHE 198 HB3 0.02 -0.05 -0.03 -0.04 3.06 2.95 1dx1A13 PHE 198 HD2 0.06 -0.05 -0.12 -0.04 7.28 7.12 1dx1A13 PHE 198 HE2 0.07 0.07 -0.12 -0.04 7.38 7.36 1dx1A13 PHE 198 HZ -0.70 0.08 -0.19 -0.04 7.32 6.47 1dx1A13 THR 199 H 0.20 0.17 0.19 -0.55 8.28 8.29 1dx1A13 THR 199 HA 0.09 0.22 0.79 -0.75 4.39 4.74 1dx1A13 THR 199 HB 0.08 -0.08 0.04 -0.04 4.32 4.32 1dx1A13 THR 199 HG23 0.11 0.05 -0.03 -0.04 1.22 1.31 1dx1A13 GLU 200 H 0.04 0.29 0.16 -0.55 8.60 8.54 1dx1A13 GLU 200 HA 0.02 0.08 0.07 -0.75 4.29 3.70 1dx1A13 GLU 200 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 1dx1A13 GLU 200 HB3 0.02 0.04 0.09 -0.04 1.99 2.09 1dx1A13 GLU 200 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1dx1A13 GLU 200 HG3 -0.00 -0.03 0.09 -0.04 2.34 2.36 1dx1A13 THR 201 H -0.00 0.07 -0.30 -0.55 8.28 7.50 1dx1A13 THR 201 HA -0.04 0.11 0.54 -0.75 4.39 4.25 1dx1A13 THR 201 HB -0.24 0.02 -0.01 -0.04 4.32 4.05 1dx1A13 THR 201 HG23 -0.24 0.01 -0.04 -0.04 1.22 0.92 1dx1A13 ASP 202 H -0.03 0.37 -0.05 -0.55 8.40 8.14 1dx1A13 ASP 202 HA -0.25 0.10 0.59 -0.75 4.63 4.31 1dx1A13 ASP 202 HB2 -0.18 0.09 0.11 -0.04 2.71 2.69 1dx1A13 ASP 202 HB3 0.14 0.00 0.11 -0.04 2.70 2.91 1dx1A13 ILE 203 H -0.01 0.40 -0.13 -0.55 8.25 7.96 1dx1A13 ILE 203 HA -0.09 0.07 0.37 -0.75 4.18 3.78 1dx1A13 ILE 203 HB -0.03 0.09 0.09 -0.04 1.89 2.00 1dx1A13 ILE 203 HG12 0.04 0.01 -0.37 -0.04 1.49 1.13 1dx1A13 ILE 203 HG13 0.01 0.02 -0.15 -0.04 1.21 1.04 1dx1A13 ILE 203 HG23 -0.05 0.01 -0.08 -0.04 0.93 0.77 1dx1A13 ILE 203 HD13 -0.03 0.02 -0.12 -0.04 0.88 0.71 1dx1A13 LYS 204 H -0.05 0.46 -0.20 -0.55 8.42 8.08 1dx1A13 LYS 204 HA -0.06 0.01 0.42 -0.75 4.32 3.93 1dx1A13 LYS 204 HB2 -0.03 0.14 0.19 -0.04 1.87 2.13 1dx1A13 LYS 204 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 1dx1A13 LYS 204 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.41 1dx1A13 LYS 204 HG3 -0.03 0.07 0.10 -0.04 1.46 1.56 1dx1A13 LYS 204 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1dx1A13 LYS 204 HD3 -0.02 0.00 0.02 -0.04 1.68 1.65 1dx1A13 LYS 204 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1dx1A13 LYS 204 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1dx1A13 MET 205 H -0.11 0.37 -0.24 -0.55 8.47 7.93 1dx1A13 MET 205 HA -0.09 -0.00 0.48 -0.75 4.52 4.15 1dx1A13 MET 205 HB2 -0.43 0.07 0.21 -0.04 2.15 1.96 1dx1A13 MET 205 HB3 -0.29 0.03 -0.03 -0.04 2.03 1.70 1dx1A13 MET 205 HG2 0.13 -0.05 0.04 -0.04 2.63 2.71 1dx1A13 MET 205 HG3 -0.15 0.01 -0.02 -0.04 2.56 2.35 1dx1A13 MET 205 HE3 -0.08 -0.03 -0.12 -0.04 2.10 1.82 1dx1A13 MET 206 H -0.24 0.74 -0.02 -0.55 8.47 8.41 1dx1A13 MET 206 HA -0.13 0.03 0.24 -0.75 4.52 3.90 1dx1A13 MET 206 HB2 -0.15 0.08 0.18 -0.04 2.15 2.22 1dx1A13 MET 206 HB3 -0.09 -0.04 0.06 -0.04 2.03 1.92 1dx1A13 MET 206 HG2 -0.01 0.02 0.06 -0.04 2.63 2.66 1dx1A13 MET 206 HG3 -0.45 -0.04 0.06 -0.04 2.56 2.08 1dx1A13 MET 206 HE3 -0.37 -0.01 -0.05 -0.04 2.10 1.63 1dx1A13 GLU 207 H -0.10 0.55 -0.18 -0.55 8.60 8.32 1dx1A13 GLU 207 HA -0.08 -0.02 0.48 -0.75 4.29 3.93 1dx1A13 GLU 207 HB2 -0.07 0.15 0.20 -0.04 2.09 2.33 1dx1A13 GLU 207 HB3 -0.06 -0.03 0.06 -0.04 1.99 1.91 1dx1A13 GLU 207 HG2 -0.07 -0.04 0.05 -0.04 2.34 2.25 1dx1A13 GLU 207 HG3 -0.06 0.02 -0.02 -0.04 2.34 2.24 1dx1A13 ARG 208 H -0.09 0.50 0.02 -0.55 8.46 8.34 1dx1A13 ARG 208 HA -0.07 -0.04 0.26 -0.75 4.34 3.73 1dx1A13 ARG 208 HB2 -0.09 0.02 0.15 -0.04 1.90 1.93 1dx1A13 ARG 208 HB3 -0.13 0.09 0.11 -0.04 1.80 1.83 1dx1A13 ARG 208 HG2 -0.13 -0.02 -0.02 -0.04 1.67 1.46 1dx1A13 ARG 208 HG3 -0.08 -0.04 0.06 -0.04 1.67 1.56 1dx1A13 ARG 208 HD2 -0.09 0.02 0.03 -0.04 3.22 3.14 1dx1A13 ARG 208 HD3 -0.08 -0.01 0.01 -0.04 3.22 3.11 1dx1A13 VAL 209 H -0.10 0.69 -0.14 -0.55 8.24 8.13 1dx1A13 VAL 209 HA -0.05 0.05 0.44 -0.75 4.13 3.81 1dx1A13 VAL 209 HB -0.13 0.10 0.07 -0.04 2.12 2.11 1dx1A13 VAL 209 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 1dx1A13 VAL 209 HG23 0.02 0.03 -0.01 -0.04 0.95 0.94 1dx1A13 VAL 210 H -0.06 0.57 -0.02 -0.55 8.24 8.18 1dx1A13 VAL 210 HA -0.04 0.06 0.47 -0.75 4.13 3.87 1dx1A13 VAL 210 HB -0.06 0.17 0.28 -0.04 2.12 2.46 1dx1A13 VAL 210 HG13 -0.05 -0.04 0.03 -0.04 0.97 0.87 1dx1A13 VAL 210 HG23 -0.04 -0.02 0.07 -0.04 0.95 0.92 1dx1A13 GLU 211 H -0.07 0.64 -0.00 -0.55 8.60 8.62 1dx1A13 GLU 211 HA -0.11 -0.03 0.32 -0.75 4.29 3.72 1dx1A13 GLU 211 HB2 -0.08 0.08 0.11 -0.04 2.09 2.16 1dx1A13 GLU 211 HB3 -0.07 0.09 0.17 -0.04 1.99 2.15 1dx1A13 GLU 211 HG2 -0.06 -0.01 -0.20 -0.04 2.34 2.03 1dx1A13 GLU 211 HG3 -0.08 -0.06 -0.03 -0.04 2.34 2.14 1dx1A13 GLN 212 H -0.05 0.67 -0.10 -0.55 8.47 8.44 1dx1A13 GLN 212 HA -0.03 -0.07 0.34 -0.75 4.36 3.86 1dx1A13 GLN 212 HB2 -0.03 0.19 0.19 -0.04 2.15 2.46 1dx1A13 GLN 212 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 1dx1A13 GLN 212 HG2 -0.05 0.04 0.11 -0.04 2.40 2.46 1dx1A13 GLN 212 HG3 -0.04 -0.02 0.01 -0.04 2.39 2.30 1dx1A13 GLN 212 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.96 1dx1A13 GLN 212 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62 1dx1A13 MET 213 H -0.04 0.44 -0.41 -0.55 8.47 7.91 1dx1A13 MET 213 HA -0.01 0.02 0.52 -0.75 4.52 4.30 1dx1A13 MET 213 HB2 -0.03 0.14 0.08 -0.04 2.15 2.30 1dx1A13 MET 213 HB3 -0.02 -0.09 -0.10 -0.04 2.03 1.77 1dx1A13 MET 213 HG2 0.02 -0.03 -0.05 -0.04 2.63 2.53 1dx1A13 MET 213 HG3 0.01 0.23 0.05 -0.04 2.56 2.81 1dx1A13 MET 213 HE3 0.01 0.03 -0.29 -0.04 2.10 1.82 1dx1A13 CYS 214 H -0.11 0.64 -0.06 -0.55 8.50 8.44 1dx1A13 CYS 214 HA -0.28 -0.01 0.37 -0.75 4.58 3.90 1dx1A13 CYS 214 HB2 -0.26 0.06 0.02 -0.04 2.97 2.75 1dx1A13 CYS 214 HB3 -0.23 0.06 0.11 -0.04 2.97 2.87 1dx1A13 ILE 215 H -0.06 0.74 -0.02 -0.55 8.25 8.36 1dx1A13 ILE 215 HA 0.12 -0.04 0.38 -0.75 4.18 3.88 1dx1A13 ILE 215 HB 0.01 0.14 0.12 -0.04 1.89 2.11 1dx1A13 ILE 215 HG12 -0.00 -0.08 0.01 -0.04 1.49 1.37 1dx1A13 ILE 215 HG13 -0.05 0.14 0.01 -0.04 1.21 1.27 1dx1A13 ILE 215 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 1dx1A13 ILE 215 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 1dx1A13 THR 216 H 0.02 0.55 -0.22 -0.55 8.28 8.08 1dx1A13 THR 216 HA 0.06 -0.01 0.42 -0.75 4.39 4.10 1dx1A13 THR 216 HB 0.02 0.17 0.19 -0.04 4.32 4.65 1dx1A13 THR 216 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.09 1dx1A13 GLN 217 H 0.02 0.64 -0.04 -0.55 8.47 8.54 1dx1A13 GLN 217 HA 0.07 -0.01 0.35 -0.75 4.36 4.02 1dx1A13 GLN 217 HB2 -0.02 0.20 0.17 -0.04 2.15 2.46 1dx1A13 GLN 217 HB3 0.10 -0.02 0.02 -0.04 2.02 2.08 1dx1A13 GLN 217 HG2 0.06 0.00 0.06 -0.04 2.40 2.48 1dx1A13 GLN 217 HG3 0.06 0.03 0.02 -0.04 2.39 2.46 1dx1A13 GLN 217 HE21 0.07 0.05 0.08 -0.04 6.97 7.14 1dx1A13 GLN 217 HE22 0.10 -0.00 0.08 -0.04 7.69 7.82 1dx1A13 TYR 218 H 0.22 0.71 -0.24 -0.55 8.29 8.43 1dx1A13 TYR 218 HA 0.20 -0.06 0.56 -0.75 4.56 4.50 1dx1A13 TYR 218 HB2 0.48 -0.02 0.02 -0.04 3.06 3.51 1dx1A13 TYR 218 HB3 0.18 0.18 0.16 -0.04 2.98 3.46 1dx1A13 TYR 218 HD2 0.00 0.03 -0.05 -0.04 7.15 7.09 1dx1A13 TYR 218 HE2 -0.16 0.00 -0.09 -0.04 6.85 6.56 1dx1A13 GLN 219 H 0.18 0.77 0.07 -0.55 8.47 8.95 1dx1A13 GLN 219 HA -0.15 -0.05 0.28 -0.75 4.36 3.68 1dx1A13 GLN 219 HB2 0.07 0.10 0.19 -0.04 2.15 2.46 1dx1A13 GLN 219 HB3 0.03 -0.05 0.02 -0.04 2.02 1.98 1dx1A13 GLN 219 HG2 0.11 -0.05 0.02 -0.04 2.40 2.43 1dx1A13 GLN 219 HG3 0.27 0.04 0.06 -0.04 2.39 2.72 1dx1A13 GLN 219 HE21 0.11 -0.04 -0.03 -0.04 6.97 6.97 1dx1A13 GLN 219 HE22 0.06 -0.03 -0.06 -0.04 7.69 7.62 1dx1A13 ARG 220 H 0.01 0.52 -0.46 -0.55 8.46 7.98 1dx1A13 ARG 220 HA -0.01 0.04 0.63 -0.75 4.34 4.25 1dx1A13 ARG 220 HB2 0.03 0.15 0.19 -0.04 1.90 2.22 1dx1A13 ARG 220 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 1dx1A13 ARG 220 HG2 0.01 -0.04 0.00 -0.04 1.67 1.61 1dx1A13 ARG 220 HG3 0.03 0.19 -0.07 -0.04 1.67 1.77 1dx1A13 ARG 220 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 1dx1A13 ARG 220 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 1dx1A13 GLU 221 H -0.02 0.46 0.11 -0.55 8.60 8.60 1dx1A13 GLU 221 HA -0.02 0.01 0.35 -0.75 4.29 3.87 1dx1A13 GLU 221 HB2 -0.06 0.08 0.25 -0.04 2.09 2.32 1dx1A13 GLU 221 HB3 -0.08 -0.07 0.08 -0.04 1.99 1.89 1dx1A13 GLU 221 HG2 0.01 -0.02 0.09 -0.04 2.34 2.38 1dx1A13 GLU 221 HG3 0.04 0.16 0.18 -0.04 2.34 2.68 1dx1A13 SER 222 H -0.33 0.82 -0.03 -0.55 8.46 8.38 1dx1A13 SER 222 HA -0.13 -0.03 0.30 -0.75 4.49 3.88 1dx1A13 SER 222 HB2 -1.49 -0.03 -0.04 -0.04 3.95 2.35 1dx1A13 SER 222 HB3 -0.60 0.05 -0.12 -0.04 3.93 3.22 1dx1A13 GLN 223 H -0.08 0.41 -0.54 -0.55 8.47 7.71 1dx1A13 GLN 223 HA 0.02 0.04 0.46 -0.75 4.36 4.12 1dx1A13 GLN 223 HB2 -0.02 0.26 0.24 -0.04 2.15 2.59 1dx1A13 GLN 223 HB3 -0.00 0.00 0.15 -0.04 2.02 2.13 1dx1A13 GLN 223 HG2 0.01 -0.04 -0.11 -0.04 2.40 2.22 1dx1A13 GLN 223 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 1dx1A13 GLN 223 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1dx1A13 GLN 223 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 1dx1A13 ALA 224 H 0.01 0.33 -0.07 -0.55 8.40 8.13 1dx1A13 ALA 224 HA 0.02 0.02 0.33 -0.75 4.34 3.95 1dx1A13 ALA 224 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 1dx1A13 TYR 225 H 0.14 0.50 -0.18 -0.55 8.29 8.20 1dx1A13 TYR 225 HA -0.02 0.02 0.44 -0.75 4.56 4.25 1dx1A13 TYR 225 HB2 -0.01 0.02 0.00 -0.04 3.06 3.03 1dx1A13 TYR 225 HB3 0.07 0.08 0.01 -0.04 2.98 3.10 1dx1A13 TYR 225 HD2 0.08 -0.02 -0.04 -0.04 7.15 7.13 1dx1A13 TYR 225 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 1dx1A13 TYR 226 H 0.17 0.48 -0.36 -0.55 8.29 8.04 1dx1A13 TYR 226 HA -0.05 0.09 0.76 -0.75 4.56 4.61 1dx1A13 TYR 226 HB2 0.05 0.01 -0.04 -0.04 3.06 3.04 1dx1A13 TYR 226 HB3 0.01 -0.05 0.18 -0.04 2.98 3.08 1dx1A13 TYR 226 HD2 -0.06 -0.02 -0.10 -0.04 7.15 6.92 1dx1A13 TYR 226 HE2 -0.10 -0.02 -0.01 -0.04 6.85 6.68 1dx1A13 GLN 227 H -0.04 0.21 -0.17 -0.55 8.47 7.91 1dx1A13 GLN 227 HA 0.03 0.13 0.41 -0.75 4.36 4.18 1dx1A13 GLN 227 HB2 -0.01 -0.08 0.05 -0.04 2.15 2.07 1dx1A13 GLN 227 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 1dx1A13 GLN 227 HG2 -0.01 -0.10 0.02 -0.04 2.40 2.27 1dx1A13 GLN 227 HG3 -0.00 0.16 0.08 -0.04 2.39 2.58 1dx1A13 GLN 227 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.87 1dx1A13 GLN 227 HE22 -0.05 -0.04 0.02 -0.04 7.69 7.58