============================================================================= 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 8 0.840 6.524 -10.747 -1.917 -99.200 -91.000 HIS 20 0.900 -6.490 15.452 -5.426 -99.200 -91.000 PHE 21 1.000 -9.322 8.807 -4.216 -99.200 -91.000 TYR 25 0.840 -20.556 13.233 -5.036 -99.200 -91.000 TYR 29 0.840 -18.070 6.011 -0.761 -99.200 -91.000 TYR 30 0.840 -8.636 7.109 1.199 -99.200 -91.000 TYR 35 0.840 -11.925 4.364 9.251 -99.200 -91.000 TYR 37 0.840 -9.292 1.547 1.060 -99.200 -91.000 TYR 42 0.840 1.925 -8.669 3.868 -99.200 -91.000 TYR 43 0.840 9.627 -3.232 1.455 -99.200 -91.000 TYR 49 0.840 11.924 -4.708 -5.407 -99.200 -91.000 PHE 55 1.000 8.602 -0.601 -3.249 -99.200 -91.000 HIS 57 0.900 4.219 0.361 -11.930 -99.200 -91.000 HIS 67 0.900 -6.549 -5.431 4.072 -99.200 -91.000 PHE 78 1.000 -11.256 -4.787 0.221 -99.200 -91.000 TYR 98 0.840 12.569 1.491 -2.891 -99.200 -91.000 TYR 105 0.840 21.697 0.484 -1.668 -99.200 -91.000 TYR 106 0.840 23.841 6.866 -1.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xywA10 VAL 121 HA 0.00 -0.03 0.20 -0.75 4.13 3.55 1xywA10 VAL 121 HB -0.00 -0.06 0.09 -0.04 2.12 2.11 1xywA10 VAL 121 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 1xywA10 VAL 121 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 1xywA10 VAL 122 H -0.00 0.16 0.01 -0.55 8.24 7.86 1xywA10 VAL 122 HA -0.01 0.04 0.64 -0.75 4.13 4.04 1xywA10 VAL 122 HB -0.01 0.01 0.18 -0.04 2.12 2.26 1xywA10 VAL 122 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 1xywA10 VAL 122 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 1xywA10 GLY 123 H -0.02 0.33 0.06 -0.55 8.43 8.26 1xywA10 GLY 123 HA2 -0.02 0.12 0.48 -0.51 4.01 4.08 1xywA10 GLY 123 HA3 -0.03 -0.08 0.34 -0.51 4.01 3.73 1xywA10 GLY 124 H -0.08 -0.04 0.02 -0.55 8.43 7.78 1xywA10 GLY 124 HA2 -0.08 0.27 0.74 -0.51 4.01 4.42 1xywA10 GLY 124 HA3 -0.12 0.00 0.23 -0.51 4.01 3.61 1xywA10 LEU 125 H -0.24 0.08 0.10 -0.55 8.37 7.76 1xywA10 LEU 125 HA -0.63 0.12 0.37 -0.75 4.35 3.45 1xywA10 LEU 125 HB2 -0.53 -0.07 0.02 -0.04 1.64 1.02 1xywA10 LEU 125 HB3 -0.63 0.07 0.06 -0.04 1.64 1.10 1xywA10 LEU 125 HG -0.12 -0.02 -0.22 -0.04 1.64 1.25 1xywA10 LEU 125 HD13 -0.52 0.02 -0.01 -0.04 0.93 0.38 1xywA10 LEU 125 HD23 -0.24 -0.01 0.05 -0.04 0.89 0.66 1xywA10 GLY 126 H -0.08 0.05 -0.20 -0.55 8.43 7.65 1xywA10 GLY 126 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1xywA10 GLY 126 HA3 0.07 0.20 0.68 -0.51 4.01 4.45 1xywA10 GLY 127 H 0.24 0.24 -0.37 -0.55 8.43 7.99 1xywA10 GLY 127 HA2 0.09 0.08 0.34 -0.51 4.01 4.01 1xywA10 GLY 127 HA3 0.08 0.08 0.33 -0.51 4.01 3.99 1xywA10 TYR 128 H 0.23 0.04 -0.01 -0.55 8.29 8.01 1xywA10 TYR 128 HA 0.05 0.14 0.69 -0.75 4.56 4.68 1xywA10 TYR 128 HB2 -0.02 -0.09 -0.03 -0.04 3.06 2.88 1xywA10 TYR 128 HB3 0.18 0.07 -0.14 -0.04 2.98 3.06 1xywA10 TYR 128 HD2 0.08 -0.17 -0.26 -0.04 7.15 6.77 1xywA10 TYR 128 HE2 0.06 0.04 -0.05 -0.04 6.85 6.86 1xywA10 MET 129 H 0.09 0.63 0.36 -0.55 8.47 9.00 1xywA10 MET 129 HA 0.14 0.05 0.32 -0.75 4.52 4.27 1xywA10 MET 129 HB2 -0.21 -0.03 0.07 -0.04 2.15 1.94 1xywA10 MET 129 HB3 0.03 0.03 -0.10 -0.04 2.03 1.94 1xywA10 MET 129 HG2 -0.12 -0.07 0.03 -0.04 2.63 2.43 1xywA10 MET 129 HG3 -0.00 0.03 0.01 -0.04 2.56 2.56 1xywA10 MET 129 HE3 -0.11 0.04 0.25 -0.04 2.10 2.24 1xywA10 LEU 130 H 0.17 0.17 0.20 -0.55 8.37 8.37 1xywA10 LEU 130 HA 0.08 0.14 0.87 -0.75 4.35 4.68 1xywA10 LEU 130 HB2 0.07 0.02 0.11 -0.04 1.64 1.80 1xywA10 LEU 130 HB3 0.04 0.00 0.19 -0.04 1.64 1.84 1xywA10 LEU 130 HG -0.15 -0.01 -0.01 -0.04 1.64 1.44 1xywA10 LEU 130 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 1xywA10 LEU 130 HD23 -0.93 -0.01 -0.17 -0.04 0.89 -0.25 1xywA10 GLY 131 H 0.13 0.70 0.34 -0.55 8.43 9.05 1xywA10 GLY 131 HA2 0.16 0.01 0.35 -0.51 4.01 4.03 1xywA10 GLY 131 HA3 0.07 -0.01 0.29 -0.51 4.01 3.84 1xywA10 SER 132 H 0.04 0.09 0.13 -0.55 8.46 8.18 1xywA10 SER 132 HA 0.03 0.10 0.77 -0.75 4.49 4.63 1xywA10 SER 132 HB2 0.02 0.15 0.02 -0.04 3.95 4.10 1xywA10 SER 132 HB3 0.03 0.01 0.10 -0.04 3.93 4.02 1xywA10 ALA 133 H 0.02 0.09 0.18 -0.55 8.40 8.14 1xywA10 ALA 133 HA 0.02 0.19 0.48 -0.75 4.34 4.27 1xywA10 ALA 133 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1xywA10 MET 134 H 0.03 0.74 0.41 -0.55 8.47 9.10 1xywA10 MET 134 HA 0.02 0.12 0.80 -0.75 4.52 4.71 1xywA10 MET 134 HB2 0.02 -0.13 0.04 -0.04 2.15 2.04 1xywA10 MET 134 HB3 0.02 0.13 -0.18 -0.04 2.03 1.96 1xywA10 MET 134 HG2 0.03 0.21 0.06 -0.04 2.63 2.89 1xywA10 MET 134 HG3 0.03 -0.14 -0.11 -0.04 2.56 2.30 1xywA10 MET 134 HE3 0.01 0.00 -0.06 -0.04 2.10 2.01 1xywA10 SER 135 H 0.03 0.14 0.13 -0.55 8.46 8.21 1xywA10 SER 135 HA 0.04 0.12 0.37 -0.75 4.49 4.26 1xywA10 SER 135 HB2 0.02 -0.05 0.11 -0.04 3.95 4.00 1xywA10 SER 135 HB3 0.03 0.08 0.10 -0.04 3.93 4.11 1xywA10 ARG 136 H 0.04 -0.08 -0.47 -0.55 8.46 7.40 1xywA10 ARG 136 HA 0.05 -0.01 0.27 -0.75 4.34 3.89 1xywA10 ARG 136 HB2 0.08 0.12 0.03 -0.04 1.90 2.09 1xywA10 ARG 136 HB3 0.12 0.22 0.00 -0.04 1.80 2.10 1xywA10 ARG 136 HG2 0.12 -0.00 -0.01 -0.04 1.67 1.73 1xywA10 ARG 136 HG3 0.09 -0.05 0.02 -0.04 1.67 1.69 1xywA10 ARG 136 HD2 0.06 0.02 -0.05 -0.04 3.22 3.20 1xywA10 ARG 136 HD3 0.06 -0.02 -0.18 -0.04 3.22 3.04 1xywA10 PRO 137 HA 0.01 0.14 0.62 -0.51 4.44 4.71 1xywA10 PRO 137 HB2 -0.05 -0.01 -0.10 -0.04 2.28 2.09 1xywA10 PRO 137 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 1xywA10 PRO 137 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1xywA10 PRO 137 HG3 -0.01 -0.00 0.00 -0.04 2.03 1.98 1xywA10 PRO 137 HD2 0.06 0.13 0.23 -0.04 3.68 4.06 1xywA10 PRO 137 HD3 0.03 0.07 0.05 -0.04 3.65 3.76 1xywA10 LEU 138 H -0.02 0.23 0.03 -0.55 8.37 8.07 1xywA10 LEU 138 HA 0.01 0.15 0.79 -0.75 4.35 4.54 1xywA10 LEU 138 HB2 0.13 0.11 -0.06 -0.04 1.64 1.78 1xywA10 LEU 138 HB3 0.04 -0.02 0.10 -0.04 1.64 1.72 1xywA10 LEU 138 HG 0.01 -0.07 -0.21 -0.04 1.64 1.33 1xywA10 LEU 138 HD13 0.18 0.01 0.01 -0.04 0.93 1.09 1xywA10 LEU 138 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.89 1xywA10 ILE 139 H -0.52 0.25 0.10 -0.55 8.25 7.53 1xywA10 ILE 139 HA -0.30 0.12 0.71 -0.75 4.18 3.94 1xywA10 ILE 139 HB -0.60 0.03 -0.04 -0.04 1.89 1.24 1xywA10 ILE 139 HG12 -0.20 0.03 -0.15 -0.04 1.49 1.12 1xywA10 ILE 139 HG13 -0.20 -0.15 -0.55 -0.04 1.21 0.27 1xywA10 ILE 139 HG23 -0.53 0.07 -0.02 -0.04 0.93 0.41 1xywA10 ILE 139 HD13 -0.15 0.02 -0.18 -0.04 0.88 0.53 1xywA10 HIS 140 H -0.61 0.15 0.14 -0.55 8.41 7.55 1xywA10 HIS 140 HA -0.40 0.08 0.60 -0.75 4.63 4.15 1xywA10 HIS 140 HB2 -0.11 -0.22 0.06 -0.04 3.26 2.95 1xywA10 HIS 140 HB3 -0.15 0.06 0.04 -0.04 3.20 3.11 1xywA10 HIS 140 HD2 -0.08 -0.02 -0.38 -0.04 6.97 6.44 1xywA10 HIS 140 HE1 -0.08 0.04 0.00 -0.04 7.75 7.68 1xywA10 PHE 141 H 0.07 -0.19 0.16 -0.55 8.34 7.83 1xywA10 PHE 141 HA 0.00 0.21 0.64 -0.75 4.62 4.71 1xywA10 PHE 141 HB2 -0.01 -0.04 -0.07 -0.04 3.15 2.99 1xywA10 PHE 141 HB3 -0.04 0.05 0.04 -0.04 3.06 3.07 1xywA10 PHE 141 HD2 -0.05 -0.08 -0.15 -0.04 7.28 6.96 1xywA10 PHE 141 HE2 -0.12 0.03 -0.02 -0.04 7.38 7.23 1xywA10 PHE 141 HZ -0.50 0.07 0.04 -0.04 7.32 6.88 1xywA10 GLY 142 H 0.24 -0.06 0.15 -0.55 8.43 8.21 1xywA10 GLY 142 HA2 0.08 0.23 0.65 -0.51 4.01 4.46 1xywA10 GLY 142 HA3 0.08 0.08 0.35 -0.51 4.01 4.01 1xywA10 ASN 143 H 0.10 0.07 0.10 -0.55 8.53 8.26 1xywA10 ASN 143 HA 0.04 0.13 0.35 -0.75 4.76 4.53 1xywA10 ASN 143 HB2 0.12 0.04 0.19 -0.04 2.88 3.19 1xywA10 ASN 143 HB3 0.05 0.03 0.19 -0.04 2.79 3.02 1xywA10 ASN 143 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1xywA10 ASN 143 HD22 0.00 0.10 -0.08 -0.04 7.74 7.73 1xywA10 ASP 144 H 0.07 0.26 0.18 -0.55 8.40 8.37 1xywA10 ASP 144 HA 0.09 0.05 0.37 -0.75 4.63 4.39 1xywA10 ASP 144 HB2 0.05 0.04 0.17 -0.04 2.71 2.93 1xywA10 ASP 144 HB3 0.05 0.07 0.07 -0.04 2.70 2.86 1xywA10 TYR 145 H 0.24 0.10 -0.46 -0.55 8.29 7.61 1xywA10 TYR 145 HA 0.10 0.10 0.38 -0.75 4.56 4.38 1xywA10 TYR 145 HB2 0.06 -0.02 0.16 -0.04 3.06 3.22 1xywA10 TYR 145 HB3 0.07 0.09 0.11 -0.04 2.98 3.21 1xywA10 TYR 145 HD2 0.06 -0.02 -0.03 -0.04 7.15 7.12 1xywA10 TYR 145 HE2 0.04 0.01 -0.00 -0.04 6.85 6.86 1xywA10 GLU 146 H 0.27 0.33 -0.17 -0.55 8.60 8.49 1xywA10 GLU 146 HA 0.29 0.20 0.74 -0.75 4.29 4.77 1xywA10 GLU 146 HB2 0.34 -0.21 0.02 -0.04 2.09 2.20 1xywA10 GLU 146 HB3 0.14 0.05 0.08 -0.04 1.99 2.22 1xywA10 GLU 146 HG2 0.03 0.07 -0.11 -0.04 2.34 2.29 1xywA10 GLU 146 HG3 0.07 0.06 0.02 -0.04 2.34 2.44 1xywA10 ASP 147 H 0.24 0.35 -0.26 -0.55 8.40 8.18 1xywA10 ASP 147 HA 0.23 0.18 0.38 -0.75 4.63 4.66 1xywA10 ASP 147 HB2 0.10 -0.10 -0.12 -0.04 2.71 2.56 1xywA10 ASP 147 HB3 0.12 -0.02 0.01 -0.04 2.70 2.77 1xywA10 ARG 148 H 0.18 0.55 -0.05 -0.55 8.46 8.59 1xywA10 ARG 148 HA 0.12 0.08 0.36 -0.75 4.34 4.14 1xywA10 ARG 148 HB2 0.05 0.01 0.07 -0.04 1.90 1.99 1xywA10 ARG 148 HB3 0.08 -0.02 0.14 -0.04 1.80 1.97 1xywA10 ARG 148 HG2 0.12 0.04 -0.05 -0.04 1.67 1.74 1xywA10 ARG 148 HG3 0.03 -0.01 -0.19 -0.04 1.67 1.46 1xywA10 ARG 148 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1xywA10 ARG 148 HD3 0.03 -0.08 -0.02 -0.04 3.22 3.11 1xywA10 TYR 149 H 0.30 0.07 -0.57 -0.55 8.29 7.54 1xywA10 TYR 149 HA 0.08 0.08 0.45 -0.75 4.56 4.41 1xywA10 TYR 149 HB2 0.15 0.24 0.21 -0.04 3.06 3.62 1xywA10 TYR 149 HB3 0.16 0.04 0.11 -0.04 2.98 3.25 1xywA10 TYR 149 HD2 0.10 0.03 -0.14 -0.04 7.15 7.10 1xywA10 TYR 149 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1xywA10 TYR 150 H 0.48 0.47 -0.23 -0.55 8.29 8.45 1xywA10 TYR 150 HA 0.24 -0.01 0.32 -0.75 4.56 4.35 1xywA10 TYR 150 HB2 0.42 -0.04 0.14 -0.04 3.06 3.54 1xywA10 TYR 150 HB3 0.35 0.15 0.26 -0.04 2.98 3.70 1xywA10 TYR 150 HD2 0.23 -0.02 -0.01 -0.04 7.15 7.31 1xywA10 TYR 150 HE2 0.10 0.07 0.03 -0.04 6.85 7.01 1xywA10 ARG 151 H 0.26 0.49 -0.13 -0.55 8.46 8.52 1xywA10 ARG 151 HA -0.24 0.04 0.19 -0.75 4.34 3.57 1xywA10 ARG 151 HB2 0.05 0.01 0.09 -0.04 1.90 2.01 1xywA10 ARG 151 HB3 0.22 0.02 0.11 -0.04 1.80 2.10 1xywA10 ARG 151 HG2 0.08 0.11 0.12 -0.04 1.67 1.94 1xywA10 ARG 151 HG3 0.03 0.02 -0.17 -0.04 1.67 1.51 1xywA10 ARG 151 HD2 0.10 -0.03 -0.10 -0.04 3.22 3.16 1xywA10 ARG 151 HD3 0.07 -0.07 -0.04 -0.04 3.22 3.14 1xywA10 GLU 152 H -0.09 0.38 -0.50 -0.55 8.60 7.84 1xywA10 GLU 152 HA 0.00 0.08 0.62 -0.75 4.29 4.24 1xywA10 GLU 152 HB2 -0.14 0.15 0.13 -0.04 2.09 2.19 1xywA10 GLU 152 HB3 -0.07 -0.06 0.09 -0.04 1.99 1.91 1xywA10 GLU 152 HG2 -0.01 0.03 0.00 -0.04 2.34 2.33 1xywA10 GLU 152 HG3 -0.04 -0.06 0.02 -0.04 2.34 2.22 1xywA10 ASN 153 H -0.33 0.44 -0.14 -0.55 8.53 7.96 1xywA10 ASN 153 HA -0.17 0.16 0.85 -0.75 4.76 4.84 1xywA10 ASN 153 HB2 -0.12 0.06 0.07 -0.04 2.88 2.85 1xywA10 ASN 153 HB3 -0.15 -0.09 0.14 -0.04 2.79 2.66 1xywA10 ASN 153 HD21 -0.27 0.64 0.05 -0.04 7.03 7.41 1xywA10 ASN 153 HD22 -0.46 -0.07 -0.08 -0.04 7.74 7.09 1xywA10 MET 154 H -0.75 0.33 0.06 -0.55 8.47 7.56 1xywA10 MET 154 HA -1.12 -0.01 0.22 -0.75 4.52 2.86 1xywA10 MET 154 HB2 -0.46 0.01 0.10 -0.04 2.15 1.75 1xywA10 MET 154 HB3 -1.15 0.02 0.00 -0.04 2.03 0.86 1xywA10 MET 154 HG2 -0.54 0.04 0.07 -0.04 2.63 2.16 1xywA10 MET 154 HG3 -1.08 -0.02 -0.09 -0.04 2.56 1.33 1xywA10 MET 154 HE3 0.07 -0.01 -0.04 -0.04 2.10 2.08 1xywA10 TYR 155 H -0.76 0.09 -0.80 -0.55 8.29 6.27 1xywA10 TYR 155 HA -0.08 0.11 0.34 -0.75 4.56 4.17 1xywA10 TYR 155 HB2 -0.09 0.02 -0.10 -0.04 3.06 2.85 1xywA10 TYR 155 HB3 -0.05 -0.00 0.04 -0.04 2.98 2.92 1xywA10 TYR 155 HD2 -0.08 0.04 -0.09 -0.04 7.15 6.98 1xywA10 TYR 155 HE2 -0.06 0.04 0.00 -0.04 6.85 6.80 1xywA10 ARG 156 H -0.30 0.37 -0.22 -0.55 8.46 7.75 1xywA10 ARG 156 HA 0.11 0.07 0.60 -0.75 4.34 4.37 1xywA10 ARG 156 HB2 -0.17 -0.02 -0.02 -0.04 1.90 1.64 1xywA10 ARG 156 HB3 0.26 -0.06 0.08 -0.04 1.80 2.04 1xywA10 ARG 156 HG2 -0.09 -0.00 0.09 -0.04 1.67 1.63 1xywA10 ARG 156 HG3 -0.08 -0.05 0.11 -0.04 1.67 1.60 1xywA10 ARG 156 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 1xywA10 ARG 156 HD3 0.01 -0.04 0.04 -0.04 3.22 3.19 1xywA10 TYR 157 H -0.43 0.15 -0.30 -0.55 8.29 7.15 1xywA10 TYR 157 HA -0.41 0.02 0.66 -0.75 4.56 4.07 1xywA10 TYR 157 HB2 -0.13 0.24 0.09 -0.04 3.06 3.22 1xywA10 TYR 157 HB3 -0.13 -0.06 0.11 -0.04 2.98 2.86 1xywA10 TYR 157 HD2 -0.26 0.06 -0.08 -0.04 7.15 6.83 1xywA10 TYR 157 HE2 -0.18 -0.07 -0.09 -0.04 6.85 6.46 1xywA10 PRO 158 HA 0.10 0.11 0.31 -0.51 4.44 4.44 1xywA10 PRO 158 HB2 0.06 -0.06 -0.03 -0.04 2.28 2.20 1xywA10 PRO 158 HB3 0.18 0.03 0.03 -0.04 2.02 2.21 1xywA10 PRO 158 HG2 0.02 0.08 -0.02 -0.04 2.03 2.07 1xywA10 PRO 158 HG3 0.03 -0.05 0.00 -0.04 2.03 1.98 1xywA10 PRO 158 HD2 -0.05 0.03 0.18 -0.04 3.68 3.80 1xywA10 PRO 158 HD3 -0.27 0.14 0.14 -0.04 3.65 3.61 1xywA10 ASN 159 H 0.06 0.04 0.15 -0.55 8.53 8.24 1xywA10 ASN 159 HA 0.05 0.22 0.80 -0.75 4.76 5.08 1xywA10 ASN 159 HB2 0.04 0.10 0.19 -0.04 2.88 3.17 1xywA10 ASN 159 HB3 0.06 0.08 0.02 -0.04 2.79 2.91 1xywA10 ASN 159 HD21 0.03 0.04 0.00 -0.04 7.03 7.06 1xywA10 ASN 159 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.65 1xywA10 GLN 160 H 0.02 -0.01 -0.01 -0.55 8.47 7.93 1xywA10 GLN 160 HA 0.01 0.23 0.40 -0.75 4.36 4.25 1xywA10 GLN 160 HB2 -0.08 -0.02 -0.06 -0.04 2.15 1.95 1xywA10 GLN 160 HB3 -0.02 0.16 -0.13 -0.04 2.02 1.99 1xywA10 GLN 160 HG2 -0.00 0.06 -0.11 -0.04 2.40 2.30 1xywA10 GLN 160 HG3 0.01 -0.09 -0.46 -0.04 2.39 1.80 1xywA10 GLN 160 HE21 0.00 -0.17 -0.03 -0.04 6.97 6.73 1xywA10 GLN 160 HE22 -0.02 0.06 -0.05 -0.04 7.69 7.64 1xywA10 VAL 161 H -0.02 0.29 0.10 -0.55 8.24 8.05 1xywA10 VAL 161 HA 0.03 0.12 0.54 -0.75 4.13 4.07 1xywA10 VAL 161 HB 0.01 -0.01 -0.36 -0.04 2.12 1.72 1xywA10 VAL 161 HG13 0.04 0.00 -0.25 -0.04 0.97 0.72 1xywA10 VAL 161 HG23 0.03 0.05 -0.07 -0.04 0.95 0.91 1xywA10 TYR 162 H 0.25 0.20 0.15 -0.55 8.29 8.35 1xywA10 TYR 162 HA 0.27 0.26 0.77 -0.75 4.56 5.10 1xywA10 TYR 162 HB2 0.13 -0.05 0.01 -0.04 3.06 3.12 1xywA10 TYR 162 HB3 0.22 0.01 -0.20 -0.04 2.98 2.97 1xywA10 TYR 162 HD2 0.12 0.08 -0.22 -0.04 7.15 7.09 1xywA10 TYR 162 HE2 0.07 0.05 -0.07 -0.04 6.85 6.86 1xywA10 TYR 163 H 0.62 0.74 0.16 -0.55 8.29 9.25 1xywA10 TYR 163 HA 0.43 0.11 0.51 -0.75 4.56 4.85 1xywA10 TYR 163 HB2 0.46 -0.05 0.18 -0.04 3.06 3.61 1xywA10 TYR 163 HB3 0.41 0.03 -0.25 -0.04 2.98 3.14 1xywA10 TYR 163 HD2 0.09 0.10 -0.07 -0.04 7.15 7.23 1xywA10 TYR 163 HE2 -0.02 -0.04 -0.15 -0.04 6.85 6.60 1xywA10 ARG 164 H 0.30 0.21 0.16 -0.55 8.46 8.58 1xywA10 ARG 164 HA -0.28 0.16 0.78 -0.75 4.34 4.25 1xywA10 ARG 164 HB2 -0.03 -0.01 -0.00 -0.04 1.90 1.83 1xywA10 ARG 164 HB3 -0.18 0.08 0.08 -0.04 1.80 1.74 1xywA10 ARG 164 HG2 -0.38 0.05 -0.01 -0.04 1.67 1.30 1xywA10 ARG 164 HG3 -0.64 0.02 0.00 -0.04 1.67 1.02 1xywA10 ARG 164 HD2 -1.22 0.06 -0.08 -0.04 3.22 1.95 1xywA10 ARG 164 HD3 -1.05 -0.13 -0.18 -0.04 3.22 1.82 1xywA10 PRO 165 HA -0.36 0.06 0.18 -0.51 4.44 3.81 1xywA10 PRO 165 HB2 -0.05 -0.08 -0.04 -0.04 2.28 2.07 1xywA10 PRO 165 HB3 -0.10 0.08 0.07 -0.04 2.02 2.03 1xywA10 PRO 165 HG2 -0.08 0.05 0.04 -0.04 2.03 2.00 1xywA10 PRO 165 HG3 -0.09 0.11 0.06 -0.04 2.03 2.06 1xywA10 PRO 165 HD2 -0.16 0.14 0.20 -0.04 3.68 3.82 1xywA10 PRO 165 HD3 -0.25 0.15 0.15 -0.04 3.65 3.65 1xywA10 VAL 166 H 0.03 0.15 0.11 -0.55 8.24 7.99 1xywA10 VAL 166 HA 0.31 0.02 0.32 -0.75 4.13 4.03 1xywA10 VAL 166 HB -0.31 -0.02 0.05 -0.04 2.12 1.80 1xywA10 VAL 166 HG13 -0.08 0.04 -0.21 -0.04 0.97 0.68 1xywA10 VAL 166 HG23 -0.33 0.01 -0.09 -0.04 0.95 0.50 1xywA10 ASP 167 H 0.00 -0.00 -0.45 -0.55 8.40 7.40 1xywA10 ASP 167 HA 0.01 0.09 0.28 -0.75 4.63 4.25 1xywA10 ASP 167 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 1xywA10 ASP 167 HB3 -0.01 -0.01 -0.06 -0.04 2.70 2.57 1xywA10 GLN 168 H -0.00 0.33 -0.52 -0.55 8.47 7.73 1xywA10 GLN 168 HA -0.09 0.20 0.84 -0.75 4.36 4.55 1xywA10 GLN 168 HB2 -0.19 -0.02 0.14 -0.04 2.15 2.04 1xywA10 GLN 168 HB3 -0.11 -0.01 -0.13 -0.04 2.02 1.72 1xywA10 GLN 168 HG2 -0.24 0.20 -0.15 -0.04 2.40 2.17 1xywA10 GLN 168 HG3 -0.41 -0.06 -0.08 -0.04 2.39 1.79 1xywA10 GLN 168 HE21 -0.08 0.13 -0.08 -0.04 6.97 6.89 1xywA10 GLN 168 HE22 -0.10 -0.02 -0.03 -0.04 7.69 7.50 1xywA10 TYR 169 H 0.06 0.60 0.01 -0.55 8.29 8.40 1xywA10 TYR 169 HA 0.02 0.14 0.77 -0.75 4.56 4.73 1xywA10 TYR 169 HB2 0.11 0.10 0.08 -0.04 3.06 3.31 1xywA10 TYR 169 HB3 0.10 -0.22 0.05 -0.04 2.98 2.86 1xywA10 TYR 169 HD2 0.08 0.02 -0.14 -0.04 7.15 7.06 1xywA10 TYR 169 HE2 0.09 0.02 -0.11 -0.04 6.85 6.81 1xywA10 ASN 170 H 0.26 -0.01 0.08 -0.55 8.53 8.31 1xywA10 ASN 170 HA 0.03 0.23 0.60 -0.75 4.76 4.87 1xywA10 ASN 170 HB2 0.06 -0.16 0.17 -0.04 2.88 2.92 1xywA10 ASN 170 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 1xywA10 ASN 170 HD21 0.04 -0.08 -0.02 -0.04 7.03 6.93 1xywA10 ASN 170 HD22 0.01 0.06 -0.08 -0.04 7.74 7.70 1xywA10 ASN 171 H 0.09 0.14 0.26 -0.55 8.53 8.48 1xywA10 ASN 171 HA 0.04 0.26 0.74 -0.75 4.76 5.05 1xywA10 ASN 171 HB2 -0.02 -0.17 -0.03 -0.04 2.88 2.63 1xywA10 ASN 171 HB3 -0.01 0.07 0.08 -0.04 2.79 2.89 1xywA10 ASN 171 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 1xywA10 ASN 171 HD22 0.02 0.11 0.01 -0.04 7.74 7.84 1xywA10 GLN 172 H -0.02 0.29 0.19 -0.55 8.47 8.38 1xywA10 GLN 172 HA -0.46 0.10 0.47 -0.75 4.36 3.71 1xywA10 GLN 172 HB2 -0.12 0.01 0.11 -0.04 2.15 2.11 1xywA10 GLN 172 HB3 -0.13 0.10 0.13 -0.04 2.02 2.08 1xywA10 GLN 172 HG2 -0.01 0.06 0.09 -0.04 2.40 2.50 1xywA10 GLN 172 HG3 -0.10 -0.05 -0.08 -0.04 2.39 2.12 1xywA10 GLN 172 HE21 -0.13 -0.09 -0.15 -0.04 6.97 6.56 1xywA10 GLN 172 HE22 -0.06 0.06 -0.04 -0.04 7.69 7.62 1xywA10 ASN 173 H -0.10 0.13 -0.27 -0.55 8.53 7.73 1xywA10 ASN 173 HA -0.34 0.09 0.24 -0.75 4.76 4.00 1xywA10 ASN 173 HB2 -0.09 -0.04 0.06 -0.04 2.88 2.77 1xywA10 ASN 173 HB3 -0.13 0.09 -0.05 -0.04 2.79 2.66 1xywA10 ASN 173 HD21 -0.09 -0.06 0.01 -0.04 7.03 6.86 1xywA10 ASN 173 HD22 -0.10 0.05 -0.00 -0.04 7.74 7.65 1xywA10 THR 174 H -0.10 0.12 -0.62 -0.55 8.28 7.14 1xywA10 THR 174 HA -0.02 0.22 0.85 -0.75 4.39 4.69 1xywA10 THR 174 HB 0.04 -0.05 0.03 -0.04 4.32 4.29 1xywA10 THR 174 HG23 0.25 0.04 0.07 -0.04 1.22 1.54 1xywA10 PHE 175 H -0.11 0.20 0.06 -0.55 8.34 7.94 1xywA10 PHE 175 HA -0.56 0.07 0.40 -0.75 4.62 3.78 1xywA10 PHE 175 HB2 -1.53 0.04 0.10 -0.04 3.15 1.72 1xywA10 PHE 175 HB3 -0.78 -0.03 0.26 -0.04 3.06 2.47 1xywA10 PHE 175 HD2 -0.68 -0.03 0.06 -0.04 7.28 6.59 1xywA10 PHE 175 HE2 -0.17 0.01 -0.19 -0.04 7.38 6.99 1xywA10 PHE 175 HZ -0.26 0.03 -0.01 -0.04 7.32 7.05 1xywA10 VAL 176 H -0.62 0.78 0.09 -0.55 8.24 7.93 1xywA10 VAL 176 HA -1.16 0.01 0.36 -0.75 4.13 2.59 1xywA10 VAL 176 HB -0.37 0.02 0.08 -0.04 2.12 1.80 1xywA10 VAL 176 HG13 -0.17 0.01 -0.05 -0.04 0.97 0.72 1xywA10 VAL 176 HG23 -0.21 0.01 0.02 -0.04 0.95 0.73 1xywA10 HIS 177 H -0.27 0.18 -0.31 -0.55 8.41 7.47 1xywA10 HIS 177 HA -0.13 0.01 0.30 -0.75 4.63 4.05 1xywA10 HIS 177 HB2 -0.08 0.14 0.06 -0.04 3.26 3.33 1xywA10 HIS 177 HB3 -0.06 -0.00 0.04 -0.04 3.20 3.14 1xywA10 HIS 177 HD2 -0.11 -0.06 -0.06 -0.04 6.97 6.70 1xywA10 HIS 177 HE1 -0.04 -0.03 0.04 -0.04 7.75 7.68 1xywA10 ASP 178 H -0.12 0.29 -0.61 -0.55 8.40 7.42 1xywA10 ASP 178 HA 0.05 0.10 0.72 -0.75 4.63 4.75 1xywA10 ASP 178 HB2 0.13 0.05 0.08 -0.04 2.71 2.93 1xywA10 ASP 178 HB3 0.09 0.04 0.24 -0.04 2.70 3.03 1xywA10 CYS 179 H -0.22 0.69 0.22 -0.55 8.50 8.65 1xywA10 CYS 179 HA 0.16 0.12 0.44 -0.75 4.58 4.54 1xywA10 CYS 179 HB2 -0.44 0.00 0.16 -0.04 2.97 2.64 1xywA10 CYS 179 HB3 -0.61 0.03 0.25 -0.04 2.97 2.59 1xywA10 VAL 180 H -0.15 0.66 -0.14 -0.55 8.24 8.06 1xywA10 VAL 180 HA -0.04 -0.03 0.51 -0.75 4.13 3.82 1xywA10 VAL 180 HB -0.07 0.10 0.07 -0.04 2.12 2.18 1xywA10 VAL 180 HG13 -0.07 -0.01 -0.05 -0.04 0.97 0.80 1xywA10 VAL 180 HG23 -0.11 -0.02 -0.14 -0.04 0.95 0.64 1xywA10 ASN 181 H -0.03 0.33 -0.27 -0.55 8.53 8.01 1xywA10 ASN 181 HA -0.03 -0.07 0.33 -0.75 4.76 4.24 1xywA10 ASN 181 HB2 -0.00 0.27 0.24 -0.04 2.88 3.34 1xywA10 ASN 181 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 1xywA10 ASN 181 HD21 -0.05 0.04 0.12 -0.04 7.03 7.11 1xywA10 ASN 181 HD22 -0.07 -0.09 0.06 -0.04 7.74 7.59 1xywA10 ILE 182 H 0.04 0.38 -0.43 -0.55 8.25 7.68 1xywA10 ILE 182 HA -0.05 0.10 0.82 -0.75 4.18 4.30 1xywA10 ILE 182 HB 0.14 0.19 0.12 -0.04 1.89 2.30 1xywA10 ILE 182 HG12 0.16 0.09 -0.35 -0.04 1.49 1.34 1xywA10 ILE 182 HG13 0.15 -0.06 -0.13 -0.04 1.21 1.13 1xywA10 ILE 182 HG23 -0.26 -0.03 -0.14 -0.04 0.93 0.46 1xywA10 ILE 182 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.61 1xywA10 THR 183 H 0.09 0.74 0.23 -0.55 8.28 8.79 1xywA10 THR 183 HA 0.30 -0.04 0.33 -0.75 4.39 4.22 1xywA10 THR 183 HB 0.06 0.08 0.29 -0.04 4.32 4.70 1xywA10 THR 183 HG23 0.07 0.01 0.05 -0.04 1.22 1.31 1xywA10 VAL 184 H 0.00 0.50 0.06 -0.55 8.24 8.26 1xywA10 VAL 184 HA -0.02 0.04 0.38 -0.75 4.13 3.78 1xywA10 VAL 184 HB -0.09 -0.04 0.05 -0.04 2.12 2.00 1xywA10 VAL 184 HG13 -0.11 0.01 0.03 -0.04 0.97 0.86 1xywA10 VAL 184 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 1xywA10 LYS 185 H 0.01 0.23 -0.35 -0.55 8.42 7.76 1xywA10 LYS 185 HA 0.04 -0.05 0.34 -0.75 4.32 3.90 1xywA10 LYS 185 HB2 -0.01 0.08 0.17 -0.04 1.87 2.07 1xywA10 LYS 185 HB3 -0.02 0.13 0.18 -0.04 1.79 2.04 1xywA10 LYS 185 HG2 -0.02 -0.04 -0.13 -0.04 1.46 1.23 1xywA10 LYS 185 HG3 -0.00 -0.07 0.06 -0.04 1.46 1.40 1xywA10 LYS 185 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 1xywA10 LYS 185 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 1xywA10 LYS 185 HE2 -0.07 0.09 0.06 -0.04 2.99 3.03 1xywA10 LYS 185 HE3 -0.09 -0.08 -0.08 -0.04 2.99 2.71 1xywA10 GLN 186 H 0.06 0.78 -0.17 -0.55 8.47 8.60 1xywA10 GLN 186 HA 0.00 0.00 0.41 -0.75 4.36 4.02 1xywA10 GLN 186 HB2 0.24 0.11 0.05 -0.04 2.15 2.51 1xywA10 GLN 186 HB3 0.10 -0.04 -0.01 -0.04 2.02 2.03 1xywA10 GLN 186 HG2 -0.15 0.19 -0.06 -0.04 2.40 2.34 1xywA10 GLN 186 HG3 -0.67 -0.08 -0.04 -0.04 2.39 1.57 1xywA10 GLN 186 HE21 -0.13 0.14 -0.06 -0.04 6.97 6.87 1xywA10 GLN 186 HE22 -0.13 0.00 -0.12 -0.04 7.69 7.39 1xywA10 HIS 187 H 0.21 0.41 -0.29 -0.55 8.41 8.20 1xywA10 HIS 187 HA 0.16 0.03 0.46 -0.75 4.63 4.53 1xywA10 HIS 187 HB2 0.09 0.11 0.16 -0.04 3.26 3.58 1xywA10 HIS 187 HB3 0.11 -0.02 0.05 -0.04 3.20 3.30 1xywA10 HIS 187 HD2 0.51 -0.10 0.02 -0.04 6.97 7.36 1xywA10 HIS 187 HE1 0.10 -0.05 -0.16 -0.04 7.75 7.60 1xywA10 THR 188 H 0.20 0.58 -0.07 -0.55 8.28 8.44 1xywA10 THR 188 HA 0.38 -0.04 0.44 -0.75 4.39 4.41 1xywA10 THR 188 HB 0.10 0.17 0.21 -0.04 4.32 4.76 1xywA10 THR 188 HG23 0.11 -0.02 -0.06 -0.04 1.22 1.21 1xywA10 VAL 189 H 0.07 0.73 -0.04 -0.55 8.24 8.45 1xywA10 VAL 189 HA 0.03 0.01 0.25 -0.75 4.13 3.67 1xywA10 VAL 189 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 1xywA10 VAL 189 HG13 0.01 0.02 0.01 -0.04 0.97 0.98 1xywA10 VAL 189 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.90 1xywA10 THR 190 H 0.05 0.35 -0.82 -0.55 8.28 7.31 1xywA10 THR 190 HA -0.01 0.09 0.72 -0.75 4.39 4.44 1xywA10 THR 190 HB -0.04 0.22 0.01 -0.04 4.32 4.47 1xywA10 THR 190 HG23 -0.12 -0.02 -0.03 -0.04 1.22 1.01 1xywA10 THR 191 H 0.06 0.79 0.22 -0.55 8.28 8.80 1xywA10 THR 191 HA -0.03 0.04 0.24 -0.75 4.39 3.89 1xywA10 THR 191 HB 0.13 0.19 0.16 -0.04 4.32 4.76 1xywA10 THR 191 HG23 -0.37 0.01 -0.22 -0.04 1.22 0.59 1xywA10 THR 192 H 0.01 0.31 -0.33 -0.55 8.28 7.72 1xywA10 THR 192 HA -0.03 0.32 0.21 -0.75 4.39 4.14 1xywA10 THR 192 HB 0.02 0.16 0.11 -0.04 4.32 4.57 1xywA10 THR 192 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 1xywA10 THR 193 H -0.01 0.51 -0.35 -0.55 8.28 7.88 1xywA10 THR 193 HA -0.01 0.08 0.50 -0.75 4.39 4.21 1xywA10 THR 193 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 1xywA10 THR 193 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.11 1xywA10 LYS 194 H -0.02 0.30 -0.32 -0.55 8.42 7.82 1xywA10 LYS 194 HA -0.02 0.13 0.74 -0.75 4.32 4.42 1xywA10 LYS 194 HB2 -0.04 0.08 0.09 -0.04 1.87 1.97 1xywA10 LYS 194 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.81 1xywA10 LYS 194 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.34 1xywA10 LYS 194 HG3 -0.02 0.14 -0.10 -0.04 1.46 1.43 1xywA10 LYS 194 HD2 -0.02 -0.02 -0.14 -0.04 1.69 1.47 1xywA10 LYS 194 HD3 -0.02 -0.04 -0.15 -0.04 1.68 1.43 1xywA10 LYS 194 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1xywA10 LYS 194 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1xywA10 GLY 195 H -0.03 0.18 -0.49 -0.55 8.43 7.54 1xywA10 GLY 195 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 1xywA10 GLY 195 HA3 -0.02 0.02 0.47 -0.51 4.01 3.97 1xywA10 GLU 196 H -0.06 0.34 0.01 -0.55 8.60 8.34 1xywA10 GLU 196 HA -0.08 0.12 0.68 -0.75 4.29 4.25 1xywA10 GLU 196 HB2 -0.14 0.09 0.03 -0.04 2.09 2.04 1xywA10 GLU 196 HB3 -0.23 -0.10 0.17 -0.04 1.99 1.79 1xywA10 GLU 196 HG2 -0.06 0.12 -0.39 -0.04 2.34 1.96 1xywA10 GLU 196 HG3 -0.08 -0.02 -0.04 -0.04 2.34 2.16 1xywA10 ASN 197 H -0.26 0.36 0.20 -0.55 8.53 8.28 1xywA10 ASN 197 HA -0.10 0.07 0.39 -0.75 4.76 4.37 1xywA10 ASN 197 HB2 -0.00 -0.03 0.12 -0.04 2.88 2.92 1xywA10 ASN 197 HB3 -0.03 0.16 0.02 -0.04 2.79 2.90 1xywA10 ASN 197 HD21 -0.04 0.18 -0.54 -0.04 7.03 6.59 1xywA10 ASN 197 HD22 -0.04 0.04 -0.16 -0.04 7.74 7.54 1xywA10 PHE 198 H 0.11 0.33 0.22 -0.55 8.34 8.44 1xywA10 PHE 198 HA 0.05 0.12 0.51 -0.75 4.62 4.54 1xywA10 PHE 198 HB2 0.05 0.01 -0.02 -0.04 3.15 3.15 1xywA10 PHE 198 HB3 0.06 -0.10 0.08 -0.04 3.06 3.06 1xywA10 PHE 198 HD2 0.10 -0.09 -0.03 -0.04 7.28 7.22 1xywA10 PHE 198 HE2 0.17 0.03 -0.18 -0.04 7.38 7.35 1xywA10 PHE 198 HZ 0.22 0.28 -0.02 -0.04 7.32 7.76 1xywA10 THR 199 H 0.22 0.07 0.17 -0.55 8.28 8.19 1xywA10 THR 199 HA 0.07 0.28 0.79 -0.75 4.39 4.76 1xywA10 THR 199 HB 0.02 -0.09 0.16 -0.04 4.32 4.37 1xywA10 THR 199 HG23 0.05 0.07 -0.04 -0.04 1.22 1.26 1xywA10 GLU 200 H 0.01 0.25 0.17 -0.55 8.60 8.48 1xywA10 GLU 200 HA -0.02 0.14 0.58 -0.75 4.29 4.23 1xywA10 GLU 200 HB2 -0.02 0.02 0.18 -0.04 2.09 2.23 1xywA10 GLU 200 HB3 -0.04 0.05 -0.05 -0.04 1.99 1.91 1xywA10 GLU 200 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 1xywA10 GLU 200 HG3 -0.03 -0.00 0.09 -0.04 2.34 2.35 1xywA10 THR 201 H -0.02 0.08 -0.13 -0.55 8.28 7.66 1xywA10 THR 201 HA -0.10 0.12 0.47 -0.75 4.39 4.12 1xywA10 THR 201 HB -0.03 -0.05 0.08 -0.04 4.32 4.28 1xywA10 THR 201 HG23 -0.14 0.03 -0.10 -0.04 1.22 0.98 1xywA10 ASP 202 H 0.04 -0.00 -0.26 -0.55 8.40 7.63 1xywA10 ASP 202 HA 0.09 0.12 0.41 -0.75 4.63 4.49 1xywA10 ASP 202 HB2 0.23 -0.29 0.22 -0.04 2.71 2.83 1xywA10 ASP 202 HB3 0.18 0.13 0.01 -0.04 2.70 2.97 1xywA10 ILE 203 H -0.05 0.55 -0.06 -0.55 8.25 8.14 1xywA10 ILE 203 HA -0.23 0.04 0.42 -0.75 4.18 3.65 1xywA10 ILE 203 HB -0.06 0.04 0.17 -0.04 1.89 1.99 1xywA10 ILE 203 HG12 -0.04 0.01 -0.02 -0.04 1.49 1.39 1xywA10 ILE 203 HG13 -0.01 0.01 -0.08 -0.04 1.21 1.08 1xywA10 ILE 203 HG23 -0.08 -0.00 -0.04 -0.04 0.93 0.76 1xywA10 ILE 203 HD13 -0.12 0.00 -0.06 -0.04 0.88 0.67 1xywA10 LYS 204 H -0.12 0.41 -0.42 -0.55 8.42 7.74 1xywA10 LYS 204 HA -0.12 0.00 0.40 -0.75 4.32 3.85 1xywA10 LYS 204 HB2 -0.14 0.07 0.22 -0.04 1.87 1.98 1xywA10 LYS 204 HB3 -0.15 -0.03 -0.03 -0.04 1.79 1.53 1xywA10 LYS 204 HG2 -0.08 -0.03 0.02 -0.04 1.46 1.32 1xywA10 LYS 204 HG3 -0.08 0.08 0.04 -0.04 1.46 1.46 1xywA10 LYS 204 HD2 -0.09 -0.05 -0.08 -0.04 1.69 1.44 1xywA10 LYS 204 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.53 1xywA10 LYS 204 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 1xywA10 LYS 204 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1xywA10 MET 205 H -0.23 0.64 0.09 -0.55 8.47 8.42 1xywA10 MET 205 HA -0.38 -0.01 0.50 -0.75 4.52 3.87 1xywA10 MET 205 HB2 -0.05 0.07 0.16 -0.04 2.15 2.28 1xywA10 MET 205 HB3 0.20 -0.01 0.02 -0.04 2.03 2.21 1xywA10 MET 205 HG2 -1.13 -0.05 0.05 -0.04 2.63 1.46 1xywA10 MET 205 HG3 -0.35 0.10 0.08 -0.04 2.56 2.34 1xywA10 MET 205 HE3 -0.36 -0.03 0.00 -0.04 2.10 1.67 1xywA10 MET 206 H -0.41 0.58 -0.31 -0.55 8.47 7.77 1xywA10 MET 206 HA -0.64 0.08 0.60 -0.75 4.52 3.80 1xywA10 MET 206 HB2 -0.91 0.09 0.07 -0.04 2.15 1.36 1xywA10 MET 206 HB3 -0.38 0.04 0.15 -0.04 2.03 1.79 1xywA10 MET 206 HG2 -0.26 -0.08 -0.08 -0.04 2.63 2.17 1xywA10 MET 206 HG3 -0.42 -0.01 0.09 -0.04 2.56 2.18 1xywA10 MET 206 HE3 -0.47 -0.02 -0.03 -0.04 2.10 1.54 1xywA10 GLU 207 H -0.19 0.79 0.12 -0.55 8.60 8.77 1xywA10 GLU 207 HA -0.11 -0.06 0.35 -0.75 4.29 3.72 1xywA10 GLU 207 HB2 -0.10 0.10 0.21 -0.04 2.09 2.26 1xywA10 GLU 207 HB3 -0.08 -0.06 0.02 -0.04 1.99 1.83 1xywA10 GLU 207 HG2 -0.09 -0.09 0.03 -0.04 2.34 2.15 1xywA10 GLU 207 HG3 -0.11 0.17 0.06 -0.04 2.34 2.41 1xywA10 ARG 208 H -0.06 0.55 -0.25 -0.55 8.46 8.15 1xywA10 ARG 208 HA -0.03 -0.00 0.43 -0.75 4.34 3.98 1xywA10 ARG 208 HB2 0.12 0.17 0.11 -0.04 1.90 2.25 1xywA10 ARG 208 HB3 0.08 0.05 -0.01 -0.04 1.80 1.88 1xywA10 ARG 208 HG2 0.02 0.03 -0.03 -0.04 1.67 1.64 1xywA10 ARG 208 HG3 -0.06 -0.06 0.04 -0.04 1.67 1.55 1xywA10 ARG 208 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 1xywA10 ARG 208 HD3 0.08 0.05 -0.01 -0.04 3.22 3.30 1xywA10 VAL 209 H -0.03 0.40 -0.14 -0.55 8.24 7.92 1xywA10 VAL 209 HA -0.03 0.03 0.59 -0.75 4.13 3.96 1xywA10 VAL 209 HB 0.11 0.06 0.16 -0.04 2.12 2.41 1xywA10 VAL 209 HG13 0.06 0.04 0.04 -0.04 0.97 1.07 1xywA10 VAL 209 HG23 0.10 -0.02 0.07 -0.04 0.95 1.06 1xywA10 VAL 210 H -0.07 0.79 0.04 -0.55 8.24 8.45 1xywA10 VAL 210 HA -0.02 0.03 0.35 -0.75 4.13 3.74 1xywA10 VAL 210 HB -0.08 0.03 0.04 -0.04 2.12 2.06 1xywA10 VAL 210 HG13 -0.03 -0.02 0.03 -0.04 0.97 0.91 1xywA10 VAL 210 HG23 -0.08 0.04 0.02 -0.04 0.95 0.89 1xywA10 GLU 211 H -0.06 0.63 -0.24 -0.55 8.60 8.39 1xywA10 GLU 211 HA -0.08 -0.05 0.46 -0.75 4.29 3.87 1xywA10 GLU 211 HB2 -0.05 0.04 0.12 -0.04 2.09 2.17 1xywA10 GLU 211 HB3 -0.05 0.22 0.16 -0.04 1.99 2.28 1xywA10 GLU 211 HG2 -0.05 -0.03 -0.27 -0.04 2.34 1.96 1xywA10 GLU 211 HG3 -0.05 -0.09 -0.02 -0.04 2.34 2.14 1xywA10 GLN 212 H -0.04 0.38 -0.22 -0.55 8.47 8.05 1xywA10 GLN 212 HA -0.02 -0.03 0.35 -0.75 4.36 3.91 1xywA10 GLN 212 HB2 -0.02 0.19 0.21 -0.04 2.15 2.48 1xywA10 GLN 212 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.96 1xywA10 GLN 212 HG2 -0.05 0.23 0.17 -0.04 2.40 2.70 1xywA10 GLN 212 HG3 -0.06 -0.03 0.05 -0.04 2.39 2.31 1xywA10 GLN 212 HE21 -0.05 0.04 -0.01 -0.04 6.97 6.91 1xywA10 GLN 212 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.57 1xywA10 MET 213 H -0.01 0.73 -0.04 -0.55 8.47 8.60 1xywA10 MET 213 HA 0.01 -0.00 0.36 -0.75 4.52 4.13 1xywA10 MET 213 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 1xywA10 MET 213 HB3 0.01 -0.01 -0.13 -0.04 2.03 1.86 1xywA10 MET 213 HG2 0.02 -0.06 -0.05 -0.04 2.63 2.49 1xywA10 MET 213 HG3 0.02 0.06 0.02 -0.04 2.56 2.61 1xywA10 MET 213 HE3 0.03 0.03 -0.25 -0.04 2.10 1.86 1xywA10 CYS 214 H -0.01 0.75 -0.16 -0.55 8.50 8.54 1xywA10 CYS 214 HA 0.11 -0.04 0.40 -0.75 4.58 4.29 1xywA10 CYS 214 HB2 -0.10 0.20 0.26 -0.04 2.97 3.29 1xywA10 CYS 214 HB3 -0.24 -0.13 0.03 -0.04 2.97 2.58 1xywA10 ILE 215 H 0.04 0.72 -0.06 -0.55 8.25 8.40 1xywA10 ILE 215 HA 0.20 -0.09 0.41 -0.75 4.18 3.95 1xywA10 ILE 215 HB 0.02 0.18 0.22 -0.04 1.89 2.27 1xywA10 ILE 215 HG12 0.02 -0.12 0.04 -0.04 1.49 1.40 1xywA10 ILE 215 HG13 -0.01 0.07 0.09 -0.04 1.21 1.32 1xywA10 ILE 215 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 1xywA10 ILE 215 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.71 1xywA10 THR 216 H 0.03 0.78 -0.07 -0.55 8.28 8.48 1xywA10 THR 216 HA 0.01 -0.03 0.30 -0.75 4.39 3.93 1xywA10 THR 216 HB 0.01 0.11 0.11 -0.04 4.32 4.51 1xywA10 THR 216 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1xywA10 GLN 217 H -0.01 0.53 -0.26 -0.55 8.47 8.19 1xywA10 GLN 217 HA -0.05 0.06 0.66 -0.75 4.36 4.28 1xywA10 GLN 217 HB2 -0.05 0.10 0.06 -0.04 2.15 2.22 1xywA10 GLN 217 HB3 -0.14 0.08 0.17 -0.04 2.02 2.09 1xywA10 GLN 217 HG2 -0.11 -0.04 -0.02 -0.04 2.40 2.20 1xywA10 GLN 217 HG3 -0.49 -0.02 -0.14 -0.04 2.39 1.70 1xywA10 GLN 217 HE21 0.03 -0.02 -0.12 -0.04 6.97 6.82 1xywA10 GLN 217 HE22 0.05 0.02 0.05 -0.04 7.69 7.77 1xywA10 TYR 218 H -0.09 0.76 0.09 -0.55 8.29 8.50 1xywA10 TYR 218 HA -0.41 -0.05 0.39 -0.75 4.56 3.73 1xywA10 TYR 218 HB2 -1.53 0.00 0.11 -0.04 3.06 1.60 1xywA10 TYR 218 HB3 -0.32 0.14 0.20 -0.04 2.98 2.96 1xywA10 TYR 218 HD2 -0.51 0.06 -0.03 -0.04 7.15 6.62 1xywA10 TYR 218 HE2 -0.18 0.00 -0.04 -0.04 6.85 6.59 1xywA10 GLN 219 H 0.02 0.72 -0.15 -0.55 8.47 8.52 1xywA10 GLN 219 HA -0.11 -0.05 0.33 -0.75 4.36 3.78 1xywA10 GLN 219 HB2 -0.00 0.17 0.10 -0.04 2.15 2.37 1xywA10 GLN 219 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.91 1xywA10 GLN 219 HG2 0.01 -0.07 0.03 -0.04 2.40 2.33 1xywA10 GLN 219 HG3 0.07 0.05 0.04 -0.04 2.39 2.51 1xywA10 GLN 219 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1xywA10 GLN 219 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 1xywA10 ARG 220 H -0.06 0.38 -0.41 -0.55 8.46 7.82 1xywA10 ARG 220 HA -0.02 0.01 0.41 -0.75 4.34 3.98 1xywA10 ARG 220 HB2 -0.01 0.03 0.17 -0.04 1.90 2.04 1xywA10 ARG 220 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.79 1xywA10 ARG 220 HG2 -0.02 0.26 0.30 -0.04 1.67 2.17 1xywA10 ARG 220 HG3 -0.00 -0.06 0.14 -0.04 1.67 1.70 1xywA10 ARG 220 HD2 -0.00 0.02 0.06 -0.04 3.22 3.26 1xywA10 ARG 220 HD3 -0.00 -0.04 0.06 -0.04 3.22 3.20 1xywA10 GLU 221 H -0.08 0.38 -0.03 -0.55 8.60 8.32 1xywA10 GLU 221 HA -0.01 0.10 0.43 -0.75 4.29 4.07 1xywA10 GLU 221 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 1xywA10 GLU 221 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.92 1xywA10 GLU 221 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 1xywA10 GLU 221 HG3 0.12 0.06 0.01 -0.04 2.34 2.49 1xywA10 SER 222 H -0.32 0.68 -0.07 -0.55 8.46 8.20 1xywA10 SER 222 HA -0.32 -0.01 0.38 -0.75 4.49 3.79 1xywA10 SER 222 HB2 -1.03 0.03 -0.08 -0.04 3.95 2.83 1xywA10 SER 222 HB3 -0.28 0.13 0.11 -0.04 3.93 3.84 1xywA10 GLU 223 H -0.07 0.64 -0.17 -0.55 8.60 8.44 1xywA10 GLU 223 HA 0.08 -0.00 0.67 -0.75 4.29 4.28 1xywA10 GLU 223 HB2 -0.00 0.22 0.24 -0.04 2.09 2.51 1xywA10 GLU 223 HB3 0.04 -0.09 0.11 -0.04 1.99 2.00 1xywA10 GLU 223 HG2 0.04 -0.09 0.07 -0.04 2.34 2.32 1xywA10 GLU 223 HG3 -0.02 0.01 0.06 -0.04 2.34 2.36 1xywA10 ALA 224 H 0.01 0.53 -0.02 -0.55 8.40 8.37 1xywA10 ALA 224 HA 0.03 -0.00 0.31 -0.75 4.34 3.92 1xywA10 ALA 224 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 1xywA10 TYR 225 H 0.16 0.19 -0.89 -0.55 8.29 7.20 1xywA10 TYR 225 HA 0.01 0.08 0.71 -0.75 4.56 4.61 1xywA10 TYR 225 HB2 -0.03 -0.12 0.02 -0.04 3.06 2.89 1xywA10 TYR 225 HB3 -0.05 0.16 0.10 -0.04 2.98 3.15 1xywA10 TYR 225 HD2 -0.01 0.06 -0.03 -0.04 7.15 7.13 1xywA10 TYR 225 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 1xywA10 TYR 226 H 0.12 0.49 0.03 -0.55 8.29 8.38 1xywA10 TYR 226 HA -0.28 0.15 0.71 -0.75 4.56 4.39 1xywA10 TYR 226 HB2 0.05 0.07 -0.04 -0.04 3.06 3.09 1xywA10 TYR 226 HB3 -0.00 -0.03 0.28 -0.04 2.98 3.18 1xywA10 TYR 226 HD2 -0.08 0.02 0.02 -0.04 7.15 7.07 1xywA10 TYR 226 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 1xywA10 GLN 227 H 0.11 0.45 0.26 -0.55 8.47 8.75 1xywA10 GLN 227 HA -0.01 -0.10 0.37 -0.75 4.36 3.87 1xywA10 GLN 227 HB2 -0.04 0.11 0.01 -0.04 2.15 2.19 1xywA10 GLN 227 HB3 -0.03 -0.04 0.10 -0.04 2.02 2.01 1xywA10 GLN 227 HG2 0.02 -0.07 -0.07 -0.04 2.40 2.24 1xywA10 GLN 227 HG3 0.02 0.13 -0.12 -0.04 2.39 2.38 1xywA10 GLN 227 HE21 -0.01 0.08 -0.07 -0.04 6.97 6.92 1xywA10 GLN 227 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.64 1xywA10 ARG 228 H -0.27 0.04 -0.09 -0.55 8.46 7.59 1xywA10 ARG 228 HA -0.28 0.21 0.30 -0.75 4.34 3.82 1xywA10 ARG 228 HB2 -0.19 -0.12 0.00 -0.04 1.90 1.55 1xywA10 ARG 228 HB3 -0.21 0.04 0.01 -0.04 1.80 1.60 1xywA10 ARG 228 HG2 -1.29 -0.09 -0.04 -0.04 1.67 0.21 1xywA10 ARG 228 HG3 -0.53 -0.02 -0.00 -0.04 1.67 1.08 1xywA10 ARG 228 HD2 -0.64 0.21 -0.04 -0.04 3.22 2.71 1xywA10 ARG 228 HD3 -1.17 -0.02 -0.01 -0.04 3.22 1.99 1xywA10 GLY 229 H -0.08 -0.29 -0.19 -0.55 8.43 7.33 1xywA10 GLY 229 HA2 -0.05 0.09 0.23 -0.51 4.01 3.77 1xywA10 GLY 229 HA3 -0.05 0.16 0.73 -0.51 4.01 4.35 1xywA10 ALA 230 H -0.03 -0.18 0.06 -0.55 8.40 7.70 1xywA10 ALA 230 HA -0.01 0.05 0.26 -0.75 4.34 3.89 1xywA10 ALA 230 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 1xywA10 SER 231 H 0.00 0.04 0.07 -0.55 8.46 8.03 1xywA10 SER 231 HA -0.00 0.19 0.43 -0.75 4.49 4.36 1xywA10 SER 231 HB2 -0.00 0.01 0.03 -0.04 3.95 3.95 1xywA10 SER 231 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95