============================================================================= 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 11.347 -5.510 -1.232 -99.200 -91.000 HIS 17 0.900 -12.487 12.006 0.987 -99.200 -91.000 PHE 18 1.000 -11.063 6.338 -5.136 -99.200 -91.000 TYR 22 0.840 -21.916 3.335 -8.002 -99.200 -91.000 TYR 26 0.840 -16.075 -0.572 -6.370 -99.200 -91.000 TYR 27 0.840 -10.782 3.244 0.020 -99.200 -91.000 HIS 32 0.900 -13.797 -7.524 1.091 -99.200 -91.000 TYR 34 0.840 -9.678 -1.908 -3.473 -99.200 -91.000 TYR 39 0.840 6.334 -7.201 2.183 -99.200 -91.000 TYR 40 0.840 8.069 0.730 5.026 -99.200 -91.000 TYR 46 0.840 15.719 1.213 -1.360 -99.200 -91.000 PHE 52 1.000 9.589 5.014 1.014 -99.200 -91.000 HIS 54 0.900 4.835 4.848 -8.711 -99.200 -91.000 HIS 64 0.900 -3.823 -7.592 -0.962 -99.200 -91.000 PHE 75 1.000 -7.871 -7.042 -7.602 -99.200 -91.000 TYR 95 0.840 10.544 9.293 4.635 -99.200 -91.000 TYR 102 0.840 16.589 7.875 9.163 -99.200 -91.000 TYR 103 0.840 16.106 15.295 8.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx1A16 GLY 124 H 0.02 0.15 0.04 -0.55 8.43 8.10 1dx1A16 GLY 124 HA2 -0.01 -0.01 0.12 -0.51 4.01 3.61 1dx1A16 GLY 124 HA3 0.03 0.00 0.10 -0.51 4.01 3.63 1dx1A16 LEU 125 H 0.02 0.10 0.03 -0.55 8.37 7.98 1dx1A16 LEU 125 HA 0.14 0.22 0.72 -0.75 4.35 4.68 1dx1A16 LEU 125 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 1dx1A16 LEU 125 HB3 0.01 -0.00 -0.06 -0.04 1.64 1.55 1dx1A16 LEU 125 HG -0.28 0.06 -0.30 -0.04 1.64 1.09 1dx1A16 LEU 125 HD13 -0.18 0.01 -0.06 -0.04 0.93 0.67 1dx1A16 LEU 125 HD23 -0.82 0.01 -0.09 -0.04 0.89 -0.04 1dx1A16 GLY 126 H 0.06 0.09 0.10 -0.55 8.43 8.13 1dx1A16 GLY 126 HA2 0.05 0.09 0.26 -0.51 4.01 3.90 1dx1A16 GLY 126 HA3 0.05 0.03 0.31 -0.51 4.01 3.89 1dx1A16 GLY 127 H 0.14 0.02 -0.65 -0.55 8.43 7.39 1dx1A16 GLY 127 HA2 0.04 0.12 0.61 -0.51 4.01 4.27 1dx1A16 GLY 127 HA3 0.08 0.00 0.31 -0.51 4.01 3.89 1dx1A16 TYR 128 H -0.00 0.15 0.00 -0.55 8.29 7.89 1dx1A16 TYR 128 HA 0.06 0.02 0.25 -0.75 4.56 4.13 1dx1A16 TYR 128 HB2 0.11 -0.02 -0.08 -0.04 3.06 3.03 1dx1A16 TYR 128 HB3 0.36 -0.01 0.16 -0.04 2.98 3.45 1dx1A16 TYR 128 HD2 0.09 -0.02 -0.18 -0.04 7.15 7.00 1dx1A16 TYR 128 HE2 0.09 0.06 -0.00 -0.04 6.85 6.95 1dx1A16 MET 129 H 0.35 0.68 0.25 -0.55 8.47 9.19 1dx1A16 MET 129 HA 0.00 0.08 0.47 -0.75 4.52 4.32 1dx1A16 MET 129 HB2 -0.12 0.04 -0.17 -0.04 2.15 1.86 1dx1A16 MET 129 HB3 -0.34 -0.10 -0.14 -0.04 2.03 1.40 1dx1A16 MET 129 HG2 -0.11 0.07 -0.03 -0.04 2.63 2.52 1dx1A16 MET 129 HG3 -0.11 0.02 0.01 -0.04 2.56 2.43 1dx1A16 MET 129 HE3 -0.30 0.02 -0.43 -0.04 2.10 1.35 1dx1A16 LEU 130 H -0.20 0.19 0.10 -0.55 8.37 7.92 1dx1A16 LEU 130 HA -0.60 0.11 0.91 -0.75 4.35 4.01 1dx1A16 LEU 130 HB2 -1.72 0.01 0.11 -0.04 1.64 0.00 1dx1A16 LEU 130 HB3 -0.40 0.03 0.19 -0.04 1.64 1.42 1dx1A16 LEU 130 HG -0.23 0.03 -0.00 -0.04 1.64 1.40 1dx1A16 LEU 130 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 1dx1A16 LEU 130 HD23 -0.21 0.00 -0.06 -0.04 0.89 0.59 1dx1A16 GLY 131 H -0.01 0.68 0.35 -0.55 8.43 8.90 1dx1A16 GLY 131 HA2 0.18 0.01 0.33 -0.51 4.01 4.02 1dx1A16 GLY 131 HA3 0.08 0.07 0.41 -0.51 4.01 4.06 1dx1A16 SER 132 H -0.07 -0.01 -0.70 -0.55 8.46 7.14 1dx1A16 SER 132 HA -0.04 -0.03 0.16 -0.75 4.49 3.83 1dx1A16 SER 132 HB2 -0.02 0.01 -0.02 -0.04 3.95 3.88 1dx1A16 SER 132 HB3 -0.00 0.22 0.11 -0.04 3.93 4.22 1dx1A16 ALA 133 H -0.01 0.07 0.09 -0.55 8.40 8.01 1dx1A16 ALA 133 HA -0.01 -0.00 0.21 -0.75 4.34 3.78 1dx1A16 ALA 133 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1dx1A16 MET 134 H -0.00 0.57 0.09 -0.55 8.47 8.59 1dx1A16 MET 134 HA 0.00 0.13 0.53 -0.75 4.52 4.43 1dx1A16 MET 134 HB2 -0.00 0.19 -0.00 -0.04 2.15 2.29 1dx1A16 MET 134 HB3 -0.00 -0.14 0.11 -0.04 2.03 1.95 1dx1A16 MET 134 HG2 0.00 0.16 -0.54 -0.04 2.63 2.21 1dx1A16 MET 134 HG3 -0.01 -0.12 -0.03 -0.04 2.56 2.36 1dx1A16 MET 134 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.96 1dx1A16 SER 135 H 0.01 0.12 0.11 -0.55 8.46 8.15 1dx1A16 SER 135 HA 0.01 0.09 0.77 -0.75 4.49 4.61 1dx1A16 SER 135 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 1dx1A16 SER 135 HB3 0.02 0.04 -0.02 -0.04 3.93 3.92 1dx1A16 ARG 136 H 0.02 0.11 0.08 -0.55 8.46 8.12 1dx1A16 ARG 136 HA 0.06 0.19 0.54 -0.75 4.34 4.38 1dx1A16 ARG 136 HB2 0.03 -0.09 0.08 -0.04 1.90 1.88 1dx1A16 ARG 136 HB3 0.07 0.06 -0.05 -0.04 1.80 1.85 1dx1A16 ARG 136 HG2 0.02 0.12 -0.02 -0.04 1.67 1.75 1dx1A16 ARG 136 HG3 0.01 -0.01 0.05 -0.04 1.67 1.67 1dx1A16 ARG 136 HD2 -0.04 -0.07 -0.01 -0.04 3.22 3.07 1dx1A16 ARG 136 HD3 -0.06 0.03 -0.03 -0.04 3.22 3.12 1dx1A16 PRO 137 HA 0.03 0.05 0.58 -0.51 4.44 4.59 1dx1A16 PRO 137 HB2 -0.02 -0.02 -0.14 -0.04 2.28 2.05 1dx1A16 PRO 137 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 1dx1A16 PRO 137 HG2 0.03 -0.07 0.10 -0.04 2.03 2.05 1dx1A16 PRO 137 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 1dx1A16 PRO 137 HD2 0.09 0.08 0.22 -0.04 3.68 4.03 1dx1A16 PRO 137 HD3 0.03 0.30 0.16 -0.04 3.65 4.09 1dx1A16 LEU 138 H 0.04 0.15 0.07 -0.55 8.37 8.08 1dx1A16 LEU 138 HA 0.22 0.10 0.84 -0.75 4.35 4.75 1dx1A16 LEU 138 HB2 0.05 0.01 0.12 -0.04 1.64 1.79 1dx1A16 LEU 138 HB3 -0.06 -0.01 0.06 -0.04 1.64 1.60 1dx1A16 LEU 138 HG 0.13 0.01 0.06 -0.04 1.64 1.80 1dx1A16 LEU 138 HD13 0.10 0.02 -0.07 -0.04 0.93 0.94 1dx1A16 LEU 138 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 1dx1A16 ILE 139 H -0.31 0.17 0.06 -0.55 8.25 7.62 1dx1A16 ILE 139 HA -0.32 0.13 0.49 -0.75 4.18 3.72 1dx1A16 ILE 139 HB -0.93 -0.04 -0.00 -0.04 1.89 0.88 1dx1A16 ILE 139 HG12 -0.46 0.19 -0.04 -0.04 1.49 1.14 1dx1A16 ILE 139 HG13 -0.48 -0.00 -0.01 -0.04 1.21 0.67 1dx1A16 ILE 139 HG23 -1.11 -0.02 -0.07 -0.04 0.93 -0.32 1dx1A16 ILE 139 HD13 -0.21 0.00 -0.19 -0.04 0.88 0.45 1dx1A16 HIS 140 H -0.37 0.20 -0.08 -0.55 8.41 7.62 1dx1A16 HIS 140 HA -0.09 0.09 0.62 -0.75 4.63 4.49 1dx1A16 HIS 140 HB2 -0.11 0.02 0.06 -0.04 3.26 3.20 1dx1A16 HIS 140 HB3 -0.05 -0.01 0.01 -0.04 3.20 3.10 1dx1A16 HIS 140 HD2 -0.07 0.02 -0.20 -0.04 6.97 6.67 1dx1A16 HIS 140 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.64 1dx1A16 PHE 141 H -0.25 0.17 -0.14 -0.55 8.34 7.56 1dx1A16 PHE 141 HA -0.03 0.13 0.49 -0.75 4.62 4.46 1dx1A16 PHE 141 HB2 -0.01 -0.16 0.08 -0.04 3.15 3.01 1dx1A16 PHE 141 HB3 -0.04 0.03 0.05 -0.04 3.06 3.06 1dx1A16 PHE 141 HD2 -0.08 -0.01 -0.10 -0.04 7.28 7.06 1dx1A16 PHE 141 HE2 -0.32 0.08 -0.09 -0.04 7.38 7.02 1dx1A16 PHE 141 HZ -0.38 0.07 0.01 -0.04 7.32 6.99 1dx1A16 GLY 142 H 0.21 0.07 -0.11 -0.55 8.43 8.06 1dx1A16 GLY 142 HA2 0.08 0.25 0.67 -0.51 4.01 4.50 1dx1A16 GLY 142 HA3 0.10 0.07 0.04 -0.51 4.01 3.71 1dx1A16 SER 143 H 0.14 0.05 0.03 -0.55 8.46 8.13 1dx1A16 SER 143 HA 0.09 0.28 0.87 -0.75 4.49 4.98 1dx1A16 SER 143 HB2 0.13 -0.04 0.16 -0.04 3.95 4.16 1dx1A16 SER 143 HB3 0.07 0.19 0.12 -0.04 3.93 4.27 1dx1A16 ASP 144 H 0.12 0.25 0.17 -0.55 8.40 8.39 1dx1A16 ASP 144 HA 0.12 0.15 0.58 -0.75 4.63 4.72 1dx1A16 ASP 144 HB2 0.09 0.07 0.14 -0.04 2.71 2.97 1dx1A16 ASP 144 HB3 0.10 0.04 0.01 -0.04 2.70 2.82 1dx1A16 TYR 145 H 0.23 -0.02 -0.28 -0.55 8.29 7.67 1dx1A16 TYR 145 HA 0.07 0.19 0.52 -0.75 4.56 4.60 1dx1A16 TYR 145 HB2 0.05 0.03 0.11 -0.04 3.06 3.21 1dx1A16 TYR 145 HB3 0.04 -0.07 0.10 -0.04 2.98 3.01 1dx1A16 TYR 145 HD2 0.06 -0.02 -0.06 -0.04 7.15 7.08 1dx1A16 TYR 145 HE2 0.08 0.03 -0.02 -0.04 6.85 6.90 1dx1A16 GLU 146 H 0.21 0.08 -0.08 -0.55 8.60 8.27 1dx1A16 GLU 146 HA -0.00 0.10 0.33 -0.75 4.29 3.96 1dx1A16 GLU 146 HB2 0.10 -0.05 0.08 -0.04 2.09 2.18 1dx1A16 GLU 146 HB3 -0.41 0.06 0.02 -0.04 1.99 1.63 1dx1A16 GLU 146 HG2 -0.33 0.05 0.01 -0.04 2.34 2.03 1dx1A16 GLU 146 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 1dx1A16 ASP 147 H 0.17 0.12 -0.71 -0.55 8.40 7.43 1dx1A16 ASP 147 HA 0.24 0.08 0.38 -0.75 4.63 4.58 1dx1A16 ASP 147 HB2 0.16 0.06 0.09 -0.04 2.71 2.98 1dx1A16 ASP 147 HB3 0.12 0.05 0.17 -0.04 2.70 3.00 1dx1A16 ARG 148 H 0.09 0.52 -0.04 -0.55 8.46 8.47 1dx1A16 ARG 148 HA 0.05 0.06 0.54 -0.75 4.34 4.23 1dx1A16 ARG 148 HB2 0.02 0.05 0.17 -0.04 1.90 2.10 1dx1A16 ARG 148 HB3 -0.04 0.05 0.11 -0.04 1.80 1.88 1dx1A16 ARG 148 HG2 -0.04 -0.05 0.06 -0.04 1.67 1.60 1dx1A16 ARG 148 HG3 -0.00 0.01 0.07 -0.04 1.67 1.71 1dx1A16 ARG 148 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.10 1dx1A16 ARG 148 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 1dx1A16 TYR 149 H 0.11 0.51 -0.24 -0.55 8.29 8.12 1dx1A16 TYR 149 HA -0.10 0.03 0.36 -0.75 4.56 4.09 1dx1A16 TYR 149 HB2 -0.12 0.07 -0.01 -0.04 3.06 2.96 1dx1A16 TYR 149 HB3 -0.02 0.02 0.09 -0.04 2.98 3.02 1dx1A16 TYR 149 HD2 0.01 0.03 -0.27 -0.04 7.15 6.87 1dx1A16 TYR 149 HE2 0.10 0.02 -0.05 -0.04 6.85 6.87 1dx1A16 TYR 150 H 0.32 0.54 -0.27 -0.55 8.29 8.33 1dx1A16 TYR 150 HA 0.22 -0.01 0.34 -0.75 4.56 4.36 1dx1A16 TYR 150 HB2 0.23 -0.03 0.14 -0.04 3.06 3.35 1dx1A16 TYR 150 HB3 0.17 0.20 0.21 -0.04 2.98 3.52 1dx1A16 TYR 150 HD2 0.26 -0.00 0.01 -0.04 7.15 7.38 1dx1A16 TYR 150 HE2 0.17 0.02 0.03 -0.04 6.85 7.03 1dx1A16 ARG 151 H 0.09 0.38 -0.14 -0.55 8.46 8.24 1dx1A16 ARG 151 HA -0.21 0.05 0.37 -0.75 4.34 3.80 1dx1A16 ARG 151 HB2 -0.00 0.01 0.19 -0.04 1.90 2.05 1dx1A16 ARG 151 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.75 1dx1A16 ARG 151 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.65 1dx1A16 ARG 151 HG3 0.10 0.20 0.12 -0.04 1.67 2.05 1dx1A16 ARG 151 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 1dx1A16 ARG 151 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 1dx1A16 GLU 152 H -0.07 0.63 -0.10 -0.55 8.60 8.51 1dx1A16 GLU 152 HA -0.09 0.03 0.48 -0.75 4.29 3.96 1dx1A16 GLU 152 HB2 -0.18 0.06 0.21 -0.04 2.09 2.14 1dx1A16 GLU 152 HB3 -0.17 -0.04 0.02 -0.04 1.99 1.76 1dx1A16 GLU 152 HG2 -0.08 -0.02 0.04 -0.04 2.34 2.25 1dx1A16 GLU 152 HG3 -0.08 0.05 0.05 -0.04 2.34 2.32 1dx1A16 ASN 153 H -0.23 0.71 0.04 -0.55 8.53 8.50 1dx1A16 ASN 153 HA -0.64 0.05 0.30 -0.75 4.76 3.71 1dx1A16 ASN 153 HB2 -0.19 0.10 0.06 -0.04 2.88 2.80 1dx1A16 ASN 153 HB3 -0.42 -0.07 0.13 -0.04 2.79 2.39 1dx1A16 ASN 153 HD21 -0.55 0.44 0.20 -0.04 7.03 7.08 1dx1A16 ASN 153 HD22 -0.66 -0.07 0.03 -0.04 7.74 7.00 1dx1A16 MET 154 H -0.35 0.29 -0.78 -0.55 8.47 7.08 1dx1A16 MET 154 HA -0.39 -0.01 0.31 -0.75 4.52 3.67 1dx1A16 MET 154 HB2 -0.32 0.20 0.14 -0.04 2.15 2.14 1dx1A16 MET 154 HB3 -0.17 -0.03 0.04 -0.04 2.03 1.83 1dx1A16 MET 154 HG2 -0.15 -0.01 -0.08 -0.04 2.63 2.35 1dx1A16 MET 154 HG3 -0.43 -0.04 0.03 -0.04 2.56 2.07 1dx1A16 MET 154 HE3 -0.66 -0.01 -0.12 -0.04 2.10 1.27 1dx1A16 HIS 155 H -0.28 0.22 -0.27 -0.55 8.41 7.54 1dx1A16 HIS 155 HA -0.03 0.06 0.40 -0.75 4.63 4.31 1dx1A16 HIS 155 HB2 -0.02 -0.02 0.07 -0.04 3.26 3.25 1dx1A16 HIS 155 HB3 -0.06 -0.00 0.10 -0.04 3.20 3.20 1dx1A16 HIS 155 HD2 -0.08 0.08 0.08 -0.04 6.97 7.00 1dx1A16 HIS 155 HE1 -0.06 -0.04 -0.04 -0.04 7.75 7.56 1dx1A16 ARG 156 H -0.49 0.61 -0.29 -0.55 8.46 7.74 1dx1A16 ARG 156 HA 0.19 0.06 0.63 -0.75 4.34 4.46 1dx1A16 ARG 156 HB2 -0.36 0.05 0.03 -0.04 1.90 1.58 1dx1A16 ARG 156 HB3 0.27 -0.08 0.11 -0.04 1.80 2.07 1dx1A16 ARG 156 HG2 0.10 -0.00 -0.02 -0.04 1.67 1.70 1dx1A16 ARG 156 HG3 -0.56 0.05 0.07 -0.04 1.67 1.19 1dx1A16 ARG 156 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 1dx1A16 ARG 156 HD3 0.04 -0.06 0.04 -0.04 3.22 3.19 1dx1A16 TYR 157 H -0.02 0.50 -0.23 -0.55 8.29 8.00 1dx1A16 TYR 157 HA 0.14 0.09 0.77 -0.75 4.56 4.81 1dx1A16 TYR 157 HB2 0.06 0.12 0.03 -0.04 3.06 3.23 1dx1A16 TYR 157 HB3 0.08 -0.04 0.02 -0.04 2.98 2.99 1dx1A16 TYR 157 HD2 0.18 0.11 -0.26 -0.04 7.15 7.14 1dx1A16 TYR 157 HE2 0.22 -0.07 -0.07 -0.04 6.85 6.89 1dx1A16 PRO 158 HA -0.51 -0.04 0.23 -0.51 4.44 3.61 1dx1A16 PRO 158 HB2 -0.09 0.14 0.05 -0.04 2.28 2.34 1dx1A16 PRO 158 HB3 -0.26 -0.04 0.04 -0.04 2.02 1.73 1dx1A16 PRO 158 HG2 -0.06 -0.01 0.03 -0.04 2.03 1.95 1dx1A16 PRO 158 HG3 -0.25 0.03 0.05 -0.04 2.03 1.82 1dx1A16 PRO 158 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 1dx1A16 PRO 158 HD3 0.17 0.11 0.23 -0.04 3.65 4.12 1dx1A16 ASN 159 H -0.09 0.00 0.21 -0.55 8.53 8.11 1dx1A16 ASN 159 HA -0.00 0.19 0.79 -0.75 4.76 4.99 1dx1A16 ASN 159 HB2 -0.01 -0.09 0.10 -0.04 2.88 2.84 1dx1A16 ASN 159 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.78 1dx1A16 ASN 159 HD21 0.03 -0.07 0.06 -0.04 7.03 7.01 1dx1A16 ASN 159 HD22 0.04 0.04 0.04 -0.04 7.74 7.81 1dx1A16 GLN 160 H -0.07 -0.09 -0.00 -0.55 8.47 7.77 1dx1A16 GLN 160 HA -0.02 0.35 0.55 -0.75 4.36 4.49 1dx1A16 GLN 160 HB2 -0.04 -0.04 -0.11 -0.04 2.15 1.92 1dx1A16 GLN 160 HB3 -0.05 0.02 -0.12 -0.04 2.02 1.82 1dx1A16 GLN 160 HG2 -0.02 -0.08 -0.50 -0.04 2.40 1.75 1dx1A16 GLN 160 HG3 -0.02 -0.08 -0.12 -0.04 2.39 2.13 1dx1A16 GLN 160 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 1dx1A16 GLN 160 HE22 0.02 0.04 -0.04 -0.04 7.69 7.67 1dx1A16 VAL 161 H -0.01 0.34 0.16 -0.55 8.24 8.18 1dx1A16 VAL 161 HA 0.02 0.15 0.45 -0.75 4.13 4.00 1dx1A16 VAL 161 HB -0.03 0.09 -0.13 -0.04 2.12 2.00 1dx1A16 VAL 161 HG13 -0.06 -0.00 -0.19 -0.04 0.97 0.67 1dx1A16 VAL 161 HG23 -0.03 0.02 0.01 -0.04 0.95 0.91 1dx1A16 TYR 162 H 0.16 0.26 0.12 -0.55 8.29 8.29 1dx1A16 TYR 162 HA 0.16 0.10 0.92 -0.75 4.56 4.98 1dx1A16 TYR 162 HB2 0.00 -0.02 -0.04 -0.04 3.06 2.96 1dx1A16 TYR 162 HB3 -0.04 0.02 -0.03 -0.04 2.98 2.89 1dx1A16 TYR 162 HD2 0.04 0.05 -0.12 -0.04 7.15 7.08 1dx1A16 TYR 162 HE2 0.07 0.02 -0.05 -0.04 6.85 6.85 1dx1A16 TYR 163 H 0.40 0.62 0.23 -0.55 8.29 8.99 1dx1A16 TYR 163 HA 0.39 0.10 0.62 -0.75 4.56 4.91 1dx1A16 TYR 163 HB2 0.45 -0.04 0.16 -0.04 3.06 3.60 1dx1A16 TYR 163 HB3 0.26 0.02 -0.28 -0.04 2.98 2.94 1dx1A16 TYR 163 HD2 0.15 -0.02 -0.08 -0.04 7.15 7.17 1dx1A16 TYR 163 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.67 1dx1A16 ARG 164 H 0.35 0.17 0.15 -0.55 8.46 8.58 1dx1A16 ARG 164 HA -0.17 0.14 0.45 -0.75 4.34 4.01 1dx1A16 ARG 164 HB2 -0.13 -0.06 0.05 -0.04 1.90 1.71 1dx1A16 ARG 164 HB3 -0.29 0.10 -0.01 -0.04 1.80 1.55 1dx1A16 ARG 164 HG2 -0.20 0.04 0.01 -0.04 1.67 1.49 1dx1A16 ARG 164 HG3 0.03 -0.03 -0.26 -0.04 1.67 1.37 1dx1A16 ARG 164 HD2 -0.13 -0.04 -0.06 -0.04 3.22 2.95 1dx1A16 ARG 164 HD3 -0.37 0.04 -0.03 -0.04 3.22 2.82 1dx1A16 PRO 165 HA -0.31 0.08 0.13 -0.51 4.44 3.83 1dx1A16 PRO 165 HB2 -0.13 0.01 -0.11 -0.04 2.28 2.00 1dx1A16 PRO 165 HB3 -0.13 0.03 0.07 -0.04 2.02 1.94 1dx1A16 PRO 165 HG2 -0.13 0.09 -0.01 -0.04 2.03 1.95 1dx1A16 PRO 165 HG3 -0.20 0.05 -0.01 -0.04 2.03 1.84 1dx1A16 PRO 165 HD2 -0.20 0.16 -0.02 -0.04 3.68 3.57 1dx1A16 PRO 165 HD3 -0.20 0.14 0.06 -0.04 3.65 3.61 1dx1A16 VAL 166 H -0.14 0.13 0.09 -0.55 8.24 7.78 1dx1A16 VAL 166 HA -0.25 0.09 0.40 -0.75 4.13 3.61 1dx1A16 VAL 166 HB -0.54 0.02 0.07 -0.04 2.12 1.63 1dx1A16 VAL 166 HG13 -1.09 0.01 0.00 -0.04 0.97 -0.14 1dx1A16 VAL 166 HG23 -0.22 0.01 -0.01 -0.04 0.95 0.69 1dx1A16 ASP 167 H -0.07 0.02 -0.21 -0.55 8.40 7.60 1dx1A16 ASP 167 HA 0.08 0.13 0.40 -0.75 4.63 4.48 1dx1A16 ASP 167 HB2 0.15 0.00 0.06 -0.04 2.71 2.88 1dx1A16 ASP 167 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 1dx1A16 GLN 168 H -0.14 0.61 -0.15 -0.55 8.47 8.25 1dx1A16 GLN 168 HA -0.20 0.08 0.44 -0.75 4.36 3.93 1dx1A16 GLN 168 HB2 -0.34 0.03 -0.14 -0.04 2.15 1.67 1dx1A16 GLN 168 HB3 -0.54 0.07 -0.04 -0.04 2.02 1.46 1dx1A16 GLN 168 HG2 -1.07 -0.07 -0.06 -0.04 2.40 1.16 1dx1A16 GLN 168 HG3 -1.43 -0.02 -0.24 -0.04 2.39 0.65 1dx1A16 GLN 168 HE21 -0.28 -0.04 -0.04 -0.04 6.97 6.58 1dx1A16 GLN 168 HE22 -0.16 0.00 -0.02 -0.04 7.69 7.47 1dx1A16 TYR 169 H -0.29 0.20 0.12 -0.55 8.29 7.77 1dx1A16 TYR 169 HA -0.00 0.18 0.75 -0.75 4.56 4.73 1dx1A16 TYR 169 HB2 -0.03 0.01 0.01 -0.04 3.06 3.01 1dx1A16 TYR 169 HB3 0.02 -0.10 0.06 -0.04 2.98 2.93 1dx1A16 TYR 169 HD2 0.06 0.04 -0.06 -0.04 7.15 7.14 1dx1A16 TYR 169 HE2 0.06 0.01 -0.05 -0.04 6.85 6.82 1dx1A16 SER 170 H 0.15 0.14 -0.02 -0.55 8.46 8.18 1dx1A16 SER 170 HA 0.04 0.15 0.63 -0.75 4.49 4.56 1dx1A16 SER 170 HB2 0.08 -0.02 0.11 -0.04 3.95 4.07 1dx1A16 SER 170 HB3 0.09 0.16 -0.01 -0.04 3.93 4.13 1dx1A16 ASN 171 H 0.00 0.39 0.03 -0.55 8.53 8.41 1dx1A16 ASN 171 HA 0.02 0.12 0.61 -0.75 4.76 4.75 1dx1A16 ASN 171 HB2 0.09 0.02 -0.04 -0.04 2.88 2.91 1dx1A16 ASN 171 HB3 0.04 -0.29 -0.08 -0.04 2.79 2.43 1dx1A16 ASN 171 HD21 0.00 -0.15 0.12 -0.04 7.03 6.96 1dx1A16 ASN 171 HD22 0.00 0.10 0.08 -0.04 7.74 7.89 1dx1A16 GLN 172 H -0.02 0.18 0.12 -0.55 8.47 8.21 1dx1A16 GLN 172 HA -0.18 0.19 0.49 -0.75 4.36 4.11 1dx1A16 GLN 172 HB2 -0.03 0.10 0.14 -0.04 2.15 2.32 1dx1A16 GLN 172 HB3 -0.03 -0.12 0.25 -0.04 2.02 2.08 1dx1A16 GLN 172 HG2 -0.05 0.02 -0.16 -0.04 2.40 2.17 1dx1A16 GLN 172 HG3 -0.01 0.08 0.02 -0.04 2.39 2.44 1dx1A16 GLN 172 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1dx1A16 GLN 172 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 1dx1A16 ASN 173 H -0.04 0.13 0.13 -0.55 8.53 8.20 1dx1A16 ASN 173 HA -0.13 0.16 0.55 -0.75 4.76 4.59 1dx1A16 ASN 173 HB2 -0.05 0.04 0.05 -0.04 2.88 2.88 1dx1A16 ASN 173 HB3 -0.05 0.03 0.05 -0.04 2.79 2.78 1dx1A16 ASN 173 HD21 -0.06 0.03 -0.01 -0.04 7.03 6.95 1dx1A16 ASN 173 HD22 -0.05 0.04 0.01 -0.04 7.74 7.69 1dx1A16 ASN 174 H -0.02 0.01 -0.02 -0.55 8.53 7.96 1dx1A16 ASN 174 HA -0.01 0.14 0.48 -0.75 4.76 4.61 1dx1A16 ASN 174 HB2 -0.01 -0.08 0.11 -0.04 2.88 2.86 1dx1A16 ASN 174 HB3 -0.01 0.09 -0.06 -0.04 2.79 2.77 1dx1A16 ASN 174 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 1dx1A16 ASN 174 HD22 -0.03 0.04 0.00 -0.04 7.74 7.72 1dx1A16 PHE 175 H 0.11 0.08 -0.36 -0.55 8.34 7.61 1dx1A16 PHE 175 HA 0.00 0.08 0.50 -0.75 4.62 4.45 1dx1A16 PHE 175 HB2 0.15 -0.00 0.05 -0.04 3.15 3.30 1dx1A16 PHE 175 HB3 -0.03 0.14 0.03 -0.04 3.06 3.16 1dx1A16 PHE 175 HD2 -0.01 0.12 0.05 -0.04 7.28 7.40 1dx1A16 PHE 175 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.28 1dx1A16 PHE 175 HZ -0.05 0.07 -0.04 -0.04 7.32 7.26 1dx1A16 VAL 176 H -0.45 0.13 -0.33 -0.55 8.24 7.04 1dx1A16 VAL 176 HA -1.08 0.08 0.33 -0.75 4.13 2.70 1dx1A16 VAL 176 HB -0.36 0.04 0.14 -0.04 2.12 1.89 1dx1A16 VAL 176 HG13 -0.39 0.01 0.04 -0.04 0.97 0.58 1dx1A16 VAL 176 HG23 -0.13 0.02 0.07 -0.04 0.95 0.87 1dx1A16 HIS 177 H -0.08 0.67 -0.02 -0.55 8.41 8.44 1dx1A16 HIS 177 HA -0.12 0.00 0.43 -0.75 4.63 4.19 1dx1A16 HIS 177 HB2 -0.10 0.01 0.14 -0.04 3.26 3.27 1dx1A16 HIS 177 HB3 -0.08 0.09 0.08 -0.04 3.20 3.24 1dx1A16 HIS 177 HD2 -0.05 0.03 -0.02 -0.04 6.97 6.89 1dx1A16 HIS 177 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 1dx1A16 ASP 178 H -0.09 0.28 -0.64 -0.55 8.40 7.40 1dx1A16 ASP 178 HA -0.03 0.03 0.72 -0.75 4.63 4.60 1dx1A16 ASP 178 HB2 0.01 0.08 0.13 -0.04 2.71 2.88 1dx1A16 ASP 178 HB3 0.12 0.07 0.16 -0.04 2.70 3.00 1dx1A16 CYS 179 H -0.09 0.55 0.06 -0.55 8.50 8.48 1dx1A16 CYS 179 HA 0.08 0.07 0.68 -0.75 4.58 4.66 1dx1A16 CYS 179 HB2 0.11 0.06 0.15 -0.04 2.97 3.25 1dx1A16 CYS 179 HB3 0.30 -0.10 0.22 -0.04 2.97 3.35 1dx1A16 VAL 180 H -0.18 0.41 -0.18 -0.55 8.24 7.73 1dx1A16 VAL 180 HA -0.13 0.03 0.55 -0.75 4.13 3.82 1dx1A16 VAL 180 HB -0.52 0.11 0.20 -0.04 2.12 1.87 1dx1A16 VAL 180 HG13 -0.23 -0.01 -0.00 -0.04 0.97 0.69 1dx1A16 VAL 180 HG23 -0.15 0.04 -0.05 -0.04 0.95 0.75 1dx1A16 ASN 181 H -0.26 0.46 -0.10 -0.55 8.53 8.09 1dx1A16 ASN 181 HA -0.12 -0.03 0.28 -0.75 4.76 4.14 1dx1A16 ASN 181 HB2 -0.12 0.07 0.21 -0.04 2.88 3.00 1dx1A16 ASN 181 HB3 -0.06 0.12 0.23 -0.04 2.79 3.03 1dx1A16 ASN 181 HD21 -0.02 0.03 0.05 -0.04 7.03 7.05 1dx1A16 ASN 181 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 1dx1A16 ILE 182 H -0.07 0.54 -0.05 -0.55 8.25 8.13 1dx1A16 ILE 182 HA -0.13 -0.02 0.24 -0.75 4.18 3.51 1dx1A16 ILE 182 HB -0.10 0.12 0.14 -0.04 1.89 2.02 1dx1A16 ILE 182 HG12 -0.04 0.01 0.09 -0.04 1.49 1.51 1dx1A16 ILE 182 HG13 -0.09 -0.01 -0.00 -0.04 1.21 1.07 1dx1A16 ILE 182 HG23 -0.63 -0.02 -0.13 -0.04 0.93 0.11 1dx1A16 ILE 182 HD13 -0.19 -0.01 0.01 -0.04 0.88 0.65 1dx1A16 THR 183 H -0.04 0.58 -0.16 -0.55 8.28 8.11 1dx1A16 THR 183 HA 0.06 -0.03 0.55 -0.75 4.39 4.21 1dx1A16 THR 183 HB -0.02 0.11 0.26 -0.04 4.32 4.63 1dx1A16 THR 183 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.16 1dx1A16 VAL 184 H -0.05 0.73 0.06 -0.55 8.24 8.43 1dx1A16 VAL 184 HA -0.01 0.00 0.40 -0.75 4.13 3.77 1dx1A16 VAL 184 HB -0.08 0.08 0.08 -0.04 2.12 2.16 1dx1A16 VAL 184 HG13 -0.09 -0.03 -0.06 -0.04 0.97 0.75 1dx1A16 VAL 184 HG23 -0.09 0.00 -0.04 -0.04 0.95 0.79 1dx1A16 LYS 185 H -0.05 0.76 -0.02 -0.55 8.42 8.56 1dx1A16 LYS 185 HA -0.01 -0.04 0.33 -0.75 4.32 3.84 1dx1A16 LYS 185 HB2 -0.04 0.04 0.08 -0.04 1.87 1.91 1dx1A16 LYS 185 HB3 -0.06 0.05 0.13 -0.04 1.79 1.87 1dx1A16 LYS 185 HG2 -0.02 -0.04 -0.21 -0.04 1.46 1.14 1dx1A16 LYS 185 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.34 1dx1A16 LYS 185 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 1dx1A16 LYS 185 HD3 -0.06 0.01 -0.06 -0.04 1.68 1.53 1dx1A16 LYS 185 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.82 1dx1A16 LYS 185 HE3 -0.09 0.05 -0.05 -0.04 2.99 2.87 1dx1A16 GLU 186 H -0.04 0.55 -0.08 -0.55 8.60 8.49 1dx1A16 GLU 186 HA -0.00 -0.03 0.33 -0.75 4.29 3.83 1dx1A16 GLU 186 HB2 -0.09 0.27 0.22 -0.04 2.09 2.45 1dx1A16 GLU 186 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 1dx1A16 GLU 186 HG2 -0.10 -0.03 0.03 -0.04 2.34 2.20 1dx1A16 GLU 186 HG3 -0.14 -0.01 0.00 -0.04 2.34 2.15 1dx1A16 HIS 187 H 0.14 0.56 -0.17 -0.55 8.41 8.39 1dx1A16 HIS 187 HA 0.06 -0.02 0.30 -0.75 4.63 4.22 1dx1A16 HIS 187 HB2 0.04 0.09 0.14 -0.04 3.26 3.50 1dx1A16 HIS 187 HB3 0.00 0.03 0.14 -0.04 3.20 3.33 1dx1A16 HIS 187 HD2 0.07 0.01 0.00 -0.04 6.97 7.01 1dx1A16 HIS 187 HE1 0.08 -0.01 -0.07 -0.04 7.75 7.71 1dx1A16 THR 188 H 0.07 0.72 -0.02 -0.55 8.28 8.51 1dx1A16 THR 188 HA 0.23 -0.02 0.35 -0.75 4.39 4.20 1dx1A16 THR 188 HB 0.04 0.10 0.15 -0.04 4.32 4.57 1dx1A16 THR 188 HG23 0.17 -0.04 -0.07 -0.04 1.22 1.24 1dx1A16 VAL 189 H 0.05 0.77 -0.05 -0.55 8.24 8.45 1dx1A16 VAL 189 HA 0.04 -0.04 0.39 -0.75 4.13 3.77 1dx1A16 VAL 189 HB 0.02 0.13 0.18 -0.04 2.12 2.41 1dx1A16 VAL 189 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.83 1dx1A16 VAL 189 HG23 0.01 -0.02 0.00 -0.04 0.95 0.91 1dx1A16 THR 190 H 0.03 0.74 0.01 -0.55 8.28 8.52 1dx1A16 THR 190 HA 0.02 -0.03 0.31 -0.75 4.39 3.93 1dx1A16 THR 190 HB 0.02 -0.04 0.01 -0.04 4.32 4.28 1dx1A16 THR 190 HG23 0.05 -0.00 0.04 -0.04 1.22 1.26 1dx1A16 THR 191 H 0.00 0.63 -0.08 -0.55 8.28 8.28 1dx1A16 THR 191 HA -0.02 0.03 0.33 -0.75 4.39 3.98 1dx1A16 THR 191 HB 0.20 0.05 0.13 -0.04 4.32 4.66 1dx1A16 THR 191 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.16 1dx1A16 THR 192 H 0.06 0.73 -0.03 -0.55 8.28 8.50 1dx1A16 THR 192 HA -0.06 -0.09 0.43 -0.75 4.39 3.92 1dx1A16 THR 192 HB 0.03 0.07 0.13 -0.04 4.32 4.52 1dx1A16 THR 192 HG23 -0.00 0.02 0.06 -0.04 1.22 1.25 1dx1A16 THR 193 H 0.01 0.60 -0.24 -0.55 8.28 8.10 1dx1A16 THR 193 HA -0.00 -0.00 0.46 -0.75 4.39 4.09 1dx1A16 THR 193 HB 0.01 0.18 0.17 -0.04 4.32 4.64 1dx1A16 THR 193 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.13 1dx1A16 LYS 194 H -0.01 0.36 -0.34 -0.55 8.42 7.88 1dx1A16 LYS 194 HA -0.01 0.05 0.68 -0.75 4.32 4.28 1dx1A16 LYS 194 HB2 -0.02 0.09 0.15 -0.04 1.87 2.05 1dx1A16 LYS 194 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 1dx1A16 LYS 194 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1dx1A16 LYS 194 HG3 -0.00 0.06 -0.02 -0.04 1.46 1.46 1dx1A16 LYS 194 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1dx1A16 LYS 194 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1dx1A16 LYS 194 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1dx1A16 LYS 194 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1dx1A16 GLY 195 H -0.03 0.36 -0.60 -0.55 8.43 7.62 1dx1A16 GLY 195 HA2 -0.03 0.01 0.61 -0.51 4.01 4.08 1dx1A16 GLY 195 HA3 -0.04 0.05 0.38 -0.51 4.01 3.89 1dx1A16 GLU 196 H -0.08 0.22 0.22 -0.55 8.60 8.41 1dx1A16 GLU 196 HA -0.14 0.13 0.68 -0.75 4.29 4.20 1dx1A16 GLU 196 HB2 -0.25 -0.03 -0.32 -0.04 2.09 1.45 1dx1A16 GLU 196 HB3 -0.38 -0.06 0.10 -0.04 1.99 1.61 1dx1A16 GLU 196 HG2 -0.08 0.11 -0.46 -0.04 2.34 1.87 1dx1A16 GLU 196 HG3 -0.11 -0.06 -0.09 -0.04 2.34 2.04 1dx1A16 ASN 197 H -0.34 0.27 0.19 -0.55 8.53 8.10 1dx1A16 ASN 197 HA -0.15 0.16 0.67 -0.75 4.76 4.69 1dx1A16 ASN 197 HB2 -0.08 0.04 -0.13 -0.04 2.88 2.67 1dx1A16 ASN 197 HB3 -0.09 -0.05 -0.08 -0.04 2.79 2.54 1dx1A16 ASN 197 HD21 0.01 -0.08 -0.12 -0.04 7.03 6.80 1dx1A16 ASN 197 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 1dx1A16 PHE 198 H 0.04 0.34 0.20 -0.55 8.34 8.37 1dx1A16 PHE 198 HA 0.07 0.08 0.55 -0.75 4.62 4.56 1dx1A16 PHE 198 HB2 0.03 0.02 0.01 -0.04 3.15 3.17 1dx1A16 PHE 198 HB3 0.04 -0.11 0.04 -0.04 3.06 2.99 1dx1A16 PHE 198 HD2 0.09 -0.09 -0.01 -0.04 7.28 7.23 1dx1A16 PHE 198 HE2 0.09 0.03 -0.00 -0.04 7.38 7.45 1dx1A16 PHE 198 HZ 0.02 0.10 -0.01 -0.04 7.32 7.39 1dx1A16 THR 199 H 0.23 0.06 0.11 -0.55 8.28 8.13 1dx1A16 THR 199 HA 0.07 0.26 0.64 -0.75 4.39 4.61 1dx1A16 THR 199 HB 0.04 -0.08 0.23 -0.04 4.32 4.46 1dx1A16 THR 199 HG23 0.10 0.07 0.02 -0.04 1.22 1.37 1dx1A16 GLU 200 H 0.02 0.14 0.18 -0.55 8.60 8.39 1dx1A16 GLU 200 HA 0.00 0.21 0.73 -0.75 4.29 4.47 1dx1A16 GLU 200 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 1dx1A16 GLU 200 HB3 -0.01 -0.07 0.18 -0.04 1.99 2.05 1dx1A16 GLU 200 HG2 -0.02 -0.04 -0.14 -0.04 2.34 2.10 1dx1A16 GLU 200 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 1dx1A16 THR 201 H -0.05 0.11 0.04 -0.55 8.28 7.84 1dx1A16 THR 201 HA -0.11 0.12 0.29 -0.75 4.39 3.93 1dx1A16 THR 201 HB -0.18 -0.01 0.08 -0.04 4.32 4.18 1dx1A16 THR 201 HG23 -0.41 0.02 -0.05 -0.04 1.22 0.75 1dx1A16 ASP 202 H -0.01 -0.03 -0.39 -0.55 8.40 7.42 1dx1A16 ASP 202 HA -0.07 0.14 0.38 -0.75 4.63 4.33 1dx1A16 ASP 202 HB2 0.21 -0.03 0.12 -0.04 2.71 2.96 1dx1A16 ASP 202 HB3 0.28 0.19 0.04 -0.04 2.70 3.17 1dx1A16 ILE 203 H -0.05 0.27 -0.30 -0.55 8.25 7.61 1dx1A16 ILE 203 HA -0.24 0.07 0.41 -0.75 4.18 3.67 1dx1A16 ILE 203 HB -0.04 0.10 0.17 -0.04 1.89 2.08 1dx1A16 ILE 203 HG12 -0.14 -0.01 -0.01 -0.04 1.49 1.28 1dx1A16 ILE 203 HG13 0.04 0.10 0.03 -0.04 1.21 1.33 1dx1A16 ILE 203 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1dx1A16 ILE 203 HD13 0.05 -0.00 -0.01 -0.04 0.88 0.87 1dx1A16 LYS 204 H -0.09 0.56 -0.16 -0.55 8.42 8.17 1dx1A16 LYS 204 HA -0.05 0.01 0.41 -0.75 4.32 3.93 1dx1A16 LYS 204 HB2 -0.06 -0.02 0.07 -0.04 1.87 1.82 1dx1A16 LYS 204 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.71 1dx1A16 LYS 204 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1dx1A16 LYS 204 HG3 -0.03 -0.00 -0.12 -0.04 1.46 1.27 1dx1A16 LYS 204 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1dx1A16 LYS 204 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1dx1A16 LYS 204 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1dx1A16 LYS 204 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1dx1A16 MET 205 H -0.20 0.47 -0.31 -0.55 8.47 7.87 1dx1A16 MET 205 HA 0.08 -0.02 0.63 -0.75 4.52 4.45 1dx1A16 MET 205 HB2 -0.65 0.17 0.25 -0.04 2.15 1.87 1dx1A16 MET 205 HB3 -0.49 0.03 0.01 -0.04 2.03 1.54 1dx1A16 MET 205 HG2 0.09 -0.01 0.02 -0.04 2.63 2.69 1dx1A16 MET 205 HG3 -0.40 -0.08 0.04 -0.04 2.56 2.09 1dx1A16 MET 205 HE3 -0.23 -0.03 -0.06 -0.04 2.10 1.74 1dx1A16 MET 206 H -0.45 0.53 0.02 -0.55 8.47 8.01 1dx1A16 MET 206 HA -0.16 0.05 0.31 -0.75 4.52 3.96 1dx1A16 MET 206 HB2 -0.25 0.05 0.19 -0.04 2.15 2.11 1dx1A16 MET 206 HB3 -0.14 -0.03 0.08 -0.04 2.03 1.89 1dx1A16 MET 206 HG2 -0.09 0.02 0.10 -0.04 2.63 2.62 1dx1A16 MET 206 HG3 -0.29 -0.03 0.09 -0.04 2.56 2.29 1dx1A16 MET 206 HE3 -0.62 -0.02 -0.02 -0.04 2.10 1.40 1dx1A16 GLU 207 H -0.13 0.69 -0.08 -0.55 8.60 8.54 1dx1A16 GLU 207 HA -0.10 0.01 0.44 -0.75 4.29 3.89 1dx1A16 GLU 207 HB2 -0.06 0.03 0.15 -0.04 2.09 2.17 1dx1A16 GLU 207 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 1dx1A16 GLU 207 HG2 -0.08 -0.04 0.00 -0.04 2.34 2.18 1dx1A16 GLU 207 HG3 -0.09 0.11 0.02 -0.04 2.34 2.34 1dx1A16 ARG 208 H -0.06 0.53 -0.08 -0.55 8.46 8.29 1dx1A16 ARG 208 HA -0.06 -0.03 0.40 -0.75 4.34 3.89 1dx1A16 ARG 208 HB2 -0.05 0.03 0.17 -0.04 1.90 2.01 1dx1A16 ARG 208 HB3 -0.09 0.09 0.18 -0.04 1.80 1.95 1dx1A16 ARG 208 HG2 -0.23 -0.05 -0.02 -0.04 1.67 1.34 1dx1A16 ARG 208 HG3 -0.15 -0.01 -0.11 -0.04 1.67 1.36 1dx1A16 ARG 208 HD2 -0.08 -0.04 0.06 -0.04 3.22 3.12 1dx1A16 ARG 208 HD3 -0.08 0.01 0.02 -0.04 3.22 3.13 1dx1A16 VAL 209 H -0.07 0.72 -0.05 -0.55 8.24 8.29 1dx1A16 VAL 209 HA -0.04 -0.00 0.44 -0.75 4.13 3.78 1dx1A16 VAL 209 HB 0.02 0.09 0.10 -0.04 2.12 2.28 1dx1A16 VAL 209 HG13 0.04 0.03 -0.00 -0.04 0.97 1.00 1dx1A16 VAL 209 HG23 0.19 0.00 0.02 -0.04 0.95 1.13 1dx1A16 VAL 210 H -0.06 0.61 -0.10 -0.55 8.24 8.15 1dx1A16 VAL 210 HA -0.05 0.06 0.33 -0.75 4.13 3.71 1dx1A16 VAL 210 HB -0.08 0.11 0.24 -0.04 2.12 2.35 1dx1A16 VAL 210 HG13 -0.07 -0.03 -0.00 -0.04 0.97 0.82 1dx1A16 VAL 210 HG23 -0.05 0.00 0.09 -0.04 0.95 0.95 1dx1A16 GLU 211 H -0.08 0.62 -0.12 -0.55 8.60 8.48 1dx1A16 GLU 211 HA -0.11 -0.03 0.41 -0.75 4.29 3.80 1dx1A16 GLU 211 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 1dx1A16 GLU 211 HB3 -0.06 0.16 0.23 -0.04 1.99 2.29 1dx1A16 GLU 211 HG2 -0.06 -0.02 -0.22 -0.04 2.34 2.00 1dx1A16 GLU 211 HG3 -0.04 -0.09 -0.00 -0.04 2.34 2.16 1dx1A16 GLN 212 H -0.06 0.64 -0.07 -0.55 8.47 8.43 1dx1A16 GLN 212 HA -0.05 -0.05 0.36 -0.75 4.36 3.87 1dx1A16 GLN 212 HB2 -0.05 0.16 0.15 -0.04 2.15 2.38 1dx1A16 GLN 212 HB3 -0.03 -0.05 0.06 -0.04 2.02 1.95 1dx1A16 GLN 212 HG2 -0.07 0.15 0.10 -0.04 2.40 2.53 1dx1A16 GLN 212 HG3 -0.07 -0.04 -0.00 -0.04 2.39 2.24 1dx1A16 GLN 212 HE21 -0.05 -0.00 -0.04 -0.04 6.97 6.83 1dx1A16 GLN 212 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.54 1dx1A16 MET 213 H -0.05 0.60 -0.18 -0.55 8.47 8.29 1dx1A16 MET 213 HA -0.03 0.03 0.52 -0.75 4.52 4.29 1dx1A16 MET 213 HB2 -0.05 0.03 0.12 -0.04 2.15 2.22 1dx1A16 MET 213 HB3 -0.04 -0.07 -0.04 -0.04 2.03 1.84 1dx1A16 MET 213 HG2 -0.00 0.11 0.03 -0.04 2.63 2.72 1dx1A16 MET 213 HG3 -0.00 -0.04 0.06 -0.04 2.56 2.53 1dx1A16 MET 213 HE3 -0.01 0.02 -0.30 -0.04 2.10 1.76 1dx1A16 CYS 214 H -0.10 0.74 -0.04 -0.55 8.50 8.54 1dx1A16 CYS 214 HA -0.19 -0.00 0.46 -0.75 4.58 4.10 1dx1A16 CYS 214 HB2 -0.23 0.15 0.30 -0.04 2.97 3.15 1dx1A16 CYS 214 HB3 -0.47 -0.13 0.07 -0.04 2.97 2.40 1dx1A16 ILE 215 H -0.09 0.68 0.03 -0.55 8.25 8.32 1dx1A16 ILE 215 HA 0.08 -0.00 0.45 -0.75 4.18 3.96 1dx1A16 ILE 215 HB -0.01 0.10 0.08 -0.04 1.89 2.01 1dx1A16 ILE 215 HG12 -0.07 -0.08 0.03 -0.04 1.49 1.32 1dx1A16 ILE 215 HG13 -0.11 0.17 0.11 -0.04 1.21 1.35 1dx1A16 ILE 215 HG23 0.04 -0.02 0.03 -0.04 0.93 0.94 1dx1A16 ILE 215 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.71 1dx1A16 THR 216 H -0.01 0.51 -0.34 -0.55 8.28 7.89 1dx1A16 THR 216 HA 0.02 -0.03 0.52 -0.75 4.39 4.15 1dx1A16 THR 216 HB -0.02 0.15 0.28 -0.04 4.32 4.69 1dx1A16 THR 216 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1dx1A16 GLN 217 H -0.03 0.66 -0.02 -0.55 8.47 8.53 1dx1A16 GLN 217 HA -0.00 0.00 0.46 -0.75 4.36 4.06 1dx1A16 GLN 217 HB2 -0.24 0.14 0.20 -0.04 2.15 2.20 1dx1A16 GLN 217 HB3 -0.20 -0.07 -0.02 -0.04 2.02 1.68 1dx1A16 GLN 217 HG2 -0.05 0.03 0.05 -0.04 2.40 2.39 1dx1A16 GLN 217 HG3 -0.20 -0.03 0.00 -0.04 2.39 2.13 1dx1A16 GLN 217 HE21 0.25 -0.01 0.02 -0.04 6.97 7.19 1dx1A16 GLN 217 HE22 0.17 0.01 0.02 -0.04 7.69 7.85 1dx1A16 TYR 218 H 0.19 0.55 -0.24 -0.55 8.29 8.24 1dx1A16 TYR 218 HA 0.01 -0.03 0.53 -0.75 4.56 4.32 1dx1A16 TYR 218 HB2 0.31 0.07 0.13 -0.04 3.06 3.52 1dx1A16 TYR 218 HB3 0.09 0.09 0.17 -0.04 2.98 3.29 1dx1A16 TYR 218 HD2 -0.08 0.02 -0.03 -0.04 7.15 7.02 1dx1A16 TYR 218 HE2 -0.20 0.01 -0.00 -0.04 6.85 6.62 1dx1A16 GLN 219 H 0.10 0.75 0.03 -0.55 8.47 8.80 1dx1A16 GLN 219 HA -0.03 -0.05 0.32 -0.75 4.36 3.85 1dx1A16 GLN 219 HB2 0.02 0.16 0.23 -0.04 2.15 2.52 1dx1A16 GLN 219 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 1dx1A16 GLN 219 HG2 0.04 -0.07 0.04 -0.04 2.40 2.37 1dx1A16 GLN 219 HG3 0.08 0.06 0.10 -0.04 2.39 2.59 1dx1A16 GLN 219 HE21 0.04 -0.05 -0.10 -0.04 6.97 6.82 1dx1A16 GLN 219 HE22 0.01 -0.02 -0.11 -0.04 7.69 7.53 1dx1A16 ARG 220 H -0.02 0.51 -0.29 -0.55 8.46 8.11 1dx1A16 ARG 220 HA -0.02 0.02 0.47 -0.75 4.34 4.06 1dx1A16 ARG 220 HB2 -0.00 0.11 0.20 -0.04 1.90 2.17 1dx1A16 ARG 220 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.76 1dx1A16 ARG 220 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 1dx1A16 ARG 220 HG3 -0.00 -0.05 0.01 -0.04 1.67 1.58 1dx1A16 ARG 220 HD2 0.00 0.12 -0.11 -0.04 3.22 3.19 1dx1A16 ARG 220 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 1dx1A16 GLU 221 H -0.05 0.68 0.14 -0.55 8.60 8.82 1dx1A16 GLU 221 HA -0.03 0.06 0.38 -0.75 4.29 3.94 1dx1A16 GLU 221 HB2 -0.06 0.06 0.17 -0.04 2.09 2.22 1dx1A16 GLU 221 HB3 -0.04 -0.08 0.09 -0.04 1.99 1.91 1dx1A16 GLU 221 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 1dx1A16 GLU 221 HG3 0.04 0.12 0.12 -0.04 2.34 2.59 1dx1A16 SER 222 H -0.37 0.70 0.00 -0.55 8.46 8.25 1dx1A16 SER 222 HA -0.32 -0.03 0.37 -0.75 4.49 3.76 1dx1A16 SER 222 HB2 -1.80 -0.01 0.14 -0.04 3.95 2.25 1dx1A16 SER 222 HB3 -0.64 0.09 -0.03 -0.04 3.93 3.31 1dx1A16 GLN 223 H -0.12 0.41 -0.40 -0.55 8.47 7.81 1dx1A16 GLN 223 HA -0.01 -0.03 0.51 -0.75 4.36 4.07 1dx1A16 GLN 223 HB2 -0.03 0.01 0.20 -0.04 2.15 2.29 1dx1A16 GLN 223 HB3 -0.03 0.30 0.26 -0.04 2.02 2.51 1dx1A16 GLN 223 HG2 0.01 0.02 -0.16 -0.04 2.40 2.22 1dx1A16 GLN 223 HG3 0.01 -0.09 0.03 -0.04 2.39 2.31 1dx1A16 GLN 223 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 1dx1A16 GLN 223 HE22 0.00 -0.05 0.01 -0.04 7.69 7.62 1dx1A16 ALA 224 H -0.01 0.33 -0.24 -0.55 8.40 7.94 1dx1A16 ALA 224 HA 0.04 0.06 0.45 -0.75 4.34 4.13 1dx1A16 ALA 224 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 1dx1A16 TYR 225 H 0.11 0.27 -0.20 -0.55 8.29 7.93 1dx1A16 TYR 225 HA 0.01 0.03 0.38 -0.75 4.56 4.23 1dx1A16 TYR 225 HB2 -0.08 0.04 0.06 -0.04 3.06 3.05 1dx1A16 TYR 225 HB3 -0.05 0.04 0.13 -0.04 2.98 3.06 1dx1A16 TYR 225 HD2 0.03 0.01 -0.07 -0.04 7.15 7.08 1dx1A16 TYR 225 HE2 0.04 -0.04 -0.07 -0.04 6.85 6.74 1dx1A16 TYR 226 H 0.25 0.44 -0.07 -0.55 8.29 8.36 1dx1A16 TYR 226 HA -0.01 0.08 0.72 -0.75 4.56 4.60 1dx1A16 TYR 226 HB2 0.04 0.12 0.17 -0.04 3.06 3.34 1dx1A16 TYR 226 HB3 0.02 -0.06 -0.03 -0.04 2.98 2.88 1dx1A16 TYR 226 HD2 0.06 0.01 -0.05 -0.04 7.15 7.14 1dx1A16 TYR 226 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.85 1dx1A16 GLN 227 H 0.14 0.40 -0.06 -0.55 8.47 8.40 1dx1A16 GLN 227 HA 0.06 0.11 0.24 -0.75 4.36 4.01 1dx1A16 GLN 227 HB2 0.04 0.21 -0.20 -0.04 2.15 2.16 1dx1A16 GLN 227 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 1dx1A16 GLN 227 HG2 0.02 -0.08 0.05 -0.04 2.40 2.35 1dx1A16 GLN 227 HG3 0.03 0.04 0.02 -0.04 2.39 2.44 1dx1A16 GLN 227 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.91 1dx1A16 GLN 227 HE22 0.01 -0.03 0.02 -0.04 7.69 7.64