============================================================================= 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 6.602 -9.993 -1.780 -99.200 -91.000 HIS 20 0.900 -7.575 15.219 -4.902 -99.200 -91.000 PHE 21 1.000 -9.220 8.196 -3.891 -99.200 -91.000 TYR 25 0.840 -20.334 11.989 -1.843 -99.200 -91.000 TYR 29 0.840 -18.025 6.394 -0.162 -99.200 -91.000 TYR 30 0.840 -8.837 6.645 1.152 -99.200 -91.000 TYR 35 0.840 -12.128 3.932 9.844 -99.200 -91.000 TYR 37 0.840 -9.593 0.950 1.506 -99.200 -91.000 TYR 42 0.840 2.089 -8.697 3.417 -99.200 -91.000 TYR 43 0.840 8.811 -2.569 1.514 -99.200 -91.000 TYR 49 0.840 11.706 -4.649 -5.032 -99.200 -91.000 PHE 55 1.000 8.606 -0.477 -3.249 -99.200 -91.000 HIS 57 0.900 4.044 0.501 -11.753 -99.200 -91.000 HIS 67 0.900 -6.590 -5.791 4.029 -99.200 -91.000 PHE 78 1.000 -11.023 -4.812 0.581 -99.200 -91.000 TYR 98 0.840 12.752 0.988 -2.569 -99.200 -91.000 TYR 105 0.840 22.022 0.649 0.219 -99.200 -91.000 TYR 106 0.840 24.417 7.599 1.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xywA3 VAL 121 HA -0.00 0.02 0.19 -0.75 4.13 3.59 1xywA3 VAL 121 HB -0.00 -0.07 0.06 -0.04 2.12 2.07 1xywA3 VAL 121 HG13 -0.01 -0.04 -0.08 -0.04 0.97 0.80 1xywA3 VAL 121 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1xywA3 VAL 122 H -0.00 0.24 0.10 -0.55 8.24 8.03 1xywA3 VAL 122 HA -0.02 -0.09 0.35 -0.75 4.13 3.62 1xywA3 VAL 122 HB -0.00 0.04 0.10 -0.04 2.12 2.22 1xywA3 VAL 122 HG13 -0.00 0.03 -0.18 -0.04 0.97 0.77 1xywA3 VAL 122 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 1xywA3 GLY 123 H -0.04 0.09 -0.30 -0.55 8.43 7.63 1xywA3 GLY 123 HA2 -0.04 0.19 0.26 -0.51 4.01 3.91 1xywA3 GLY 123 HA3 -0.07 0.01 0.24 -0.51 4.01 3.68 1xywA3 GLY 124 H -0.10 -0.12 -0.66 -0.55 8.43 7.00 1xywA3 GLY 124 HA2 -0.07 0.12 0.15 -0.51 4.01 3.70 1xywA3 GLY 124 HA3 -0.12 0.12 0.61 -0.51 4.01 4.11 1xywA3 LEU 125 H -0.28 0.17 -0.05 -0.55 8.37 7.65 1xywA3 LEU 125 HA -0.78 0.11 0.25 -0.75 4.35 3.17 1xywA3 LEU 125 HB2 -0.65 0.00 -0.01 -0.04 1.64 0.94 1xywA3 LEU 125 HB3 -0.70 0.07 0.02 -0.04 1.64 1.00 1xywA3 LEU 125 HG -0.09 0.01 -0.43 -0.04 1.64 1.08 1xywA3 LEU 125 HD13 -0.30 0.04 -0.08 -0.04 0.93 0.55 1xywA3 LEU 125 HD23 -0.18 -0.05 -0.07 -0.04 0.89 0.54 1xywA3 GLY 126 H -0.09 -0.12 -0.40 -0.55 8.43 7.27 1xywA3 GLY 126 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 1xywA3 GLY 126 HA3 0.04 0.20 0.59 -0.51 4.01 4.32 1xywA3 GLY 127 H 0.16 0.57 -0.30 -0.55 8.43 8.31 1xywA3 GLY 127 HA2 0.10 0.07 0.40 -0.51 4.01 4.07 1xywA3 GLY 127 HA3 0.08 0.03 0.34 -0.51 4.01 3.95 1xywA3 TYR 128 H 0.25 0.06 -0.06 -0.55 8.29 7.99 1xywA3 TYR 128 HA 0.06 0.12 0.80 -0.75 4.56 4.79 1xywA3 TYR 128 HB2 0.17 -0.09 0.00 -0.04 3.06 3.10 1xywA3 TYR 128 HB3 0.24 0.23 0.04 -0.04 2.98 3.45 1xywA3 TYR 128 HD2 0.14 0.02 -0.33 -0.04 7.15 6.95 1xywA3 TYR 128 HE2 0.11 0.06 -0.05 -0.04 6.85 6.92 1xywA3 MET 129 H 0.04 0.58 0.39 -0.55 8.47 8.93 1xywA3 MET 129 HA 0.02 0.11 0.67 -0.75 4.52 4.57 1xywA3 MET 129 HB2 -0.23 -0.01 0.17 -0.04 2.15 2.04 1xywA3 MET 129 HB3 -0.32 -0.04 -0.13 -0.04 2.03 1.50 1xywA3 MET 129 HG2 -0.06 0.04 0.04 -0.04 2.63 2.60 1xywA3 MET 129 HG3 -0.15 -0.06 0.03 -0.04 2.56 2.33 1xywA3 MET 129 HE3 -0.14 -0.02 -0.07 -0.04 2.10 1.82 1xywA3 LEU 130 H -0.03 0.26 0.15 -0.55 8.37 8.20 1xywA3 LEU 130 HA 0.04 0.19 0.96 -0.75 4.35 4.78 1xywA3 LEU 130 HB2 -0.17 0.02 -0.27 -0.04 1.64 1.18 1xywA3 LEU 130 HB3 -0.09 -0.00 0.05 -0.04 1.64 1.55 1xywA3 LEU 130 HG -0.55 0.05 -0.05 -0.04 1.64 1.05 1xywA3 LEU 130 HD13 -0.62 -0.01 -0.10 -0.04 0.93 0.16 1xywA3 LEU 130 HD23 -0.10 -0.04 -0.11 -0.04 0.89 0.60 1xywA3 GLY 131 H 0.13 0.60 0.26 -0.55 8.43 8.88 1xywA3 GLY 131 HA2 0.16 0.06 0.39 -0.51 4.01 4.11 1xywA3 GLY 131 HA3 0.23 -0.02 0.33 -0.51 4.01 4.05 1xywA3 SER 132 H 0.08 0.07 0.14 -0.55 8.46 8.21 1xywA3 SER 132 HA 0.03 0.14 0.76 -0.75 4.49 4.67 1xywA3 SER 132 HB2 0.04 0.00 0.03 -0.04 3.95 3.98 1xywA3 SER 132 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 1xywA3 ALA 133 H 0.03 0.10 0.12 -0.55 8.40 8.10 1xywA3 ALA 133 HA 0.04 0.18 0.30 -0.75 4.34 4.11 1xywA3 ALA 133 HB3 0.03 0.01 0.02 -0.04 1.41 1.44 1xywA3 MET 134 H 0.05 0.66 0.32 -0.55 8.47 8.95 1xywA3 MET 134 HA 0.03 0.13 0.79 -0.75 4.52 4.72 1xywA3 MET 134 HB2 0.04 -0.13 0.12 -0.04 2.15 2.13 1xywA3 MET 134 HB3 0.04 0.07 -0.07 -0.04 2.03 2.02 1xywA3 MET 134 HG2 0.05 0.22 0.16 -0.04 2.63 3.02 1xywA3 MET 134 HG3 0.04 -0.15 0.00 -0.04 2.56 2.42 1xywA3 MET 134 HE3 0.03 -0.00 0.02 -0.04 2.10 2.11 1xywA3 SER 135 H 0.03 0.14 0.13 -0.55 8.46 8.21 1xywA3 SER 135 HA 0.04 0.15 0.45 -0.75 4.49 4.37 1xywA3 SER 135 HB2 0.03 -0.05 0.12 -0.04 3.95 4.00 1xywA3 SER 135 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 1xywA3 ARG 136 H 0.04 -0.08 -0.56 -0.55 8.46 7.31 1xywA3 ARG 136 HA 0.06 0.01 0.24 -0.75 4.34 3.89 1xywA3 ARG 136 HB2 0.05 0.07 -0.48 -0.04 1.90 1.50 1xywA3 ARG 136 HB3 0.06 0.03 -0.10 -0.04 1.80 1.74 1xywA3 ARG 136 HG2 0.10 -0.01 -0.09 -0.04 1.67 1.63 1xywA3 ARG 136 HG3 0.07 -0.00 -0.03 -0.04 1.67 1.67 1xywA3 ARG 136 HD2 0.06 -0.03 -0.05 -0.04 3.22 3.16 1xywA3 ARG 136 HD3 0.04 -0.05 -0.13 -0.04 3.22 3.04 1xywA3 PRO 137 HA 0.03 0.04 0.19 -0.51 4.44 4.19 1xywA3 PRO 137 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.19 1xywA3 PRO 137 HB3 0.00 -0.00 0.05 -0.04 2.02 2.03 1xywA3 PRO 137 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 1xywA3 PRO 137 HG3 -0.00 -0.02 0.03 -0.04 2.03 2.00 1xywA3 PRO 137 HD2 0.05 0.14 0.10 -0.04 3.68 3.94 1xywA3 PRO 137 HD3 0.03 0.04 0.16 -0.04 3.65 3.83 1xywA3 LEU 138 H 0.03 0.12 0.17 -0.55 8.37 8.14 1xywA3 LEU 138 HA 0.18 0.16 0.86 -0.75 4.35 4.79 1xywA3 LEU 138 HB2 0.05 -0.07 0.19 -0.04 1.64 1.77 1xywA3 LEU 138 HB3 0.11 0.01 0.04 -0.04 1.64 1.76 1xywA3 LEU 138 HG 0.08 0.11 0.03 -0.04 1.64 1.82 1xywA3 LEU 138 HD13 0.06 -0.02 0.03 -0.04 0.93 0.96 1xywA3 LEU 138 HD23 0.19 0.03 -0.02 -0.04 0.89 1.05 1xywA3 ILE 139 H -0.22 0.28 0.20 -0.55 8.25 7.96 1xywA3 ILE 139 HA -0.34 0.11 0.77 -0.75 4.18 3.97 1xywA3 ILE 139 HB -0.59 0.05 -0.07 -0.04 1.89 1.24 1xywA3 ILE 139 HG12 -0.20 0.01 -0.24 -0.04 1.49 1.02 1xywA3 ILE 139 HG13 -0.15 -0.05 -0.60 -0.04 1.21 0.37 1xywA3 ILE 139 HG23 -0.55 0.03 0.03 -0.04 0.93 0.40 1xywA3 ILE 139 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.55 1xywA3 HIS 140 H -1.05 0.15 0.13 -0.55 8.41 7.10 1xywA3 HIS 140 HA -0.44 0.16 0.71 -0.75 4.63 4.31 1xywA3 HIS 140 HB2 -0.11 -0.23 -0.01 -0.04 3.26 2.88 1xywA3 HIS 140 HB3 -0.11 0.02 -0.05 -0.04 3.20 3.02 1xywA3 HIS 140 HD2 -0.16 0.00 -0.48 -0.04 6.97 6.29 1xywA3 HIS 140 HE1 -0.08 0.05 -0.02 -0.04 7.75 7.65 1xywA3 PHE 141 H 0.07 -0.08 0.12 -0.55 8.34 7.90 1xywA3 PHE 141 HA -0.00 0.24 0.74 -0.75 4.62 4.84 1xywA3 PHE 141 HB2 0.03 -0.10 -0.04 -0.04 3.15 2.99 1xywA3 PHE 141 HB3 -0.01 0.04 0.01 -0.04 3.06 3.05 1xywA3 PHE 141 HD2 -0.05 -0.04 -0.15 -0.04 7.28 7.00 1xywA3 PHE 141 HE2 -0.32 0.08 0.02 -0.04 7.38 7.12 1xywA3 PHE 141 HZ -1.06 0.06 -0.00 -0.04 7.32 6.29 1xywA3 GLY 142 H 0.16 -0.21 0.20 -0.55 8.43 8.04 1xywA3 GLY 142 HA2 0.07 0.20 0.44 -0.51 4.01 4.20 1xywA3 GLY 142 HA3 0.09 0.05 0.40 -0.51 4.01 4.04 1xywA3 ASN 143 H 0.12 0.13 0.32 -0.55 8.53 8.56 1xywA3 ASN 143 HA -0.04 0.22 0.50 -0.75 4.76 4.68 1xywA3 ASN 143 HB2 0.02 0.03 0.21 -0.04 2.88 3.10 1xywA3 ASN 143 HB3 0.02 0.27 -0.17 -0.04 2.79 2.87 1xywA3 ASN 143 HD21 0.10 -0.02 -0.07 -0.04 7.03 7.00 1xywA3 ASN 143 HD22 0.16 0.09 -0.01 -0.04 7.74 7.94 1xywA3 ASP 144 H 0.03 0.30 0.17 -0.55 8.40 8.35 1xywA3 ASP 144 HA 0.06 0.10 0.32 -0.75 4.63 4.36 1xywA3 ASP 144 HB2 0.02 0.06 0.16 -0.04 2.71 2.91 1xywA3 ASP 144 HB3 0.07 0.04 0.09 -0.04 2.70 2.87 1xywA3 TYR 145 H 0.21 0.07 -0.33 -0.55 8.29 7.69 1xywA3 TYR 145 HA 0.09 0.16 0.49 -0.75 4.56 4.55 1xywA3 TYR 145 HB2 0.04 0.02 0.09 -0.04 3.06 3.17 1xywA3 TYR 145 HB3 0.04 -0.05 0.06 -0.04 2.98 3.00 1xywA3 TYR 145 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.01 1xywA3 TYR 145 HE2 -0.03 0.04 -0.02 -0.04 6.85 6.80 1xywA3 GLU 146 H 0.26 0.08 -0.05 -0.55 8.60 8.35 1xywA3 GLU 146 HA 0.27 0.11 0.40 -0.75 4.29 4.33 1xywA3 GLU 146 HB2 0.25 -0.19 0.23 -0.04 2.09 2.34 1xywA3 GLU 146 HB3 0.45 0.06 0.06 -0.04 1.99 2.51 1xywA3 GLU 146 HG2 0.12 0.09 0.01 -0.04 2.34 2.51 1xywA3 GLU 146 HG3 0.18 -0.01 0.01 -0.04 2.34 2.48 1xywA3 ASP 147 H 0.18 0.15 -0.53 -0.55 8.40 7.65 1xywA3 ASP 147 HA 0.15 0.19 0.34 -0.75 4.63 4.56 1xywA3 ASP 147 HB2 0.12 -0.10 -0.03 -0.04 2.71 2.66 1xywA3 ASP 147 HB3 0.10 0.14 0.11 -0.04 2.70 3.00 1xywA3 ARG 148 H 0.11 0.40 -0.05 -0.55 8.46 8.36 1xywA3 ARG 148 HA 0.09 0.11 0.66 -0.75 4.34 4.45 1xywA3 ARG 148 HB2 0.00 0.01 0.05 -0.04 1.90 1.93 1xywA3 ARG 148 HB3 0.03 -0.01 0.09 -0.04 1.80 1.88 1xywA3 ARG 148 HG2 -0.05 0.13 0.24 -0.04 1.67 1.96 1xywA3 ARG 148 HG3 -0.08 -0.01 -0.18 -0.04 1.67 1.37 1xywA3 ARG 148 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.11 1xywA3 ARG 148 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1xywA3 TYR 149 H 0.13 0.52 -0.01 -0.55 8.29 8.38 1xywA3 TYR 149 HA -0.09 0.04 0.28 -0.75 4.56 4.04 1xywA3 TYR 149 HB2 -0.27 0.05 0.07 -0.04 3.06 2.86 1xywA3 TYR 149 HB3 0.05 -0.07 0.11 -0.04 2.98 3.03 1xywA3 TYR 149 HD2 -0.03 0.01 -0.14 -0.04 7.15 6.95 1xywA3 TYR 149 HE2 0.06 -0.00 -0.06 -0.04 6.85 6.81 1xywA3 TYR 150 H 0.38 0.31 -0.42 -0.55 8.29 8.01 1xywA3 TYR 150 HA 0.07 -0.00 0.44 -0.75 4.56 4.31 1xywA3 TYR 150 HB2 0.25 -0.02 0.12 -0.04 3.06 3.37 1xywA3 TYR 150 HB3 0.26 0.22 0.09 -0.04 2.98 3.51 1xywA3 TYR 150 HD2 0.12 -0.00 0.03 -0.04 7.15 7.25 1xywA3 TYR 150 HE2 0.03 0.02 -0.08 -0.04 6.85 6.78 1xywA3 ARG 151 H 0.13 0.26 -0.09 -0.55 8.46 8.22 1xywA3 ARG 151 HA -0.39 0.04 0.33 -0.75 4.34 3.56 1xywA3 ARG 151 HB2 -0.05 0.01 0.15 -0.04 1.90 1.97 1xywA3 ARG 151 HB3 0.08 0.05 0.21 -0.04 1.80 2.10 1xywA3 ARG 151 HG2 -0.04 0.18 0.01 -0.04 1.67 1.78 1xywA3 ARG 151 HG3 -0.05 -0.02 -0.14 -0.04 1.67 1.41 1xywA3 ARG 151 HD2 0.04 -0.04 0.06 -0.04 3.22 3.23 1xywA3 ARG 151 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 1xywA3 GLU 152 H -0.21 0.32 -0.69 -0.55 8.60 7.47 1xywA3 GLU 152 HA -0.11 0.05 0.44 -0.75 4.29 3.91 1xywA3 GLU 152 HB2 -0.32 0.25 0.07 -0.04 2.09 2.05 1xywA3 GLU 152 HB3 -0.16 -0.06 0.05 -0.04 1.99 1.78 1xywA3 GLU 152 HG2 -0.10 0.10 -0.06 -0.04 2.34 2.23 1xywA3 GLU 152 HG3 -0.14 -0.08 -0.07 -0.04 2.34 2.00 1xywA3 ASN 153 H -0.40 0.47 -0.03 -0.55 8.53 8.01 1xywA3 ASN 153 HA -0.20 0.15 0.80 -0.75 4.76 4.76 1xywA3 ASN 153 HB2 -0.22 -0.05 0.18 -0.04 2.88 2.75 1xywA3 ASN 153 HB3 -0.25 0.02 0.01 -0.04 2.79 2.53 1xywA3 ASN 153 HD21 -0.40 0.30 0.23 -0.04 7.03 7.12 1xywA3 ASN 153 HD22 -0.04 -0.18 -0.04 -0.04 7.74 7.44 1xywA3 MET 154 H -0.72 0.31 -0.03 -0.55 8.47 7.48 1xywA3 MET 154 HA -0.81 0.00 0.22 -0.75 4.52 3.18 1xywA3 MET 154 HB2 -0.41 0.02 0.02 -0.04 2.15 1.73 1xywA3 MET 154 HB3 -0.93 0.02 -0.05 -0.04 2.03 1.04 1xywA3 MET 154 HG2 -0.97 0.11 -0.00 -0.04 2.63 1.73 1xywA3 MET 154 HG3 -0.53 0.01 -0.29 -0.04 2.56 1.72 1xywA3 MET 154 HE3 -0.07 0.02 -0.08 -0.04 2.10 1.93 1xywA3 TYR 155 H -0.75 0.10 -0.79 -0.55 8.29 6.30 1xywA3 TYR 155 HA -0.09 0.07 0.26 -0.75 4.56 4.05 1xywA3 TYR 155 HB2 -0.14 0.02 -0.05 -0.04 3.06 2.84 1xywA3 TYR 155 HB3 -0.08 -0.00 0.01 -0.04 2.98 2.86 1xywA3 TYR 155 HD2 -0.11 0.01 -0.05 -0.04 7.15 6.97 1xywA3 TYR 155 HE2 -0.09 0.09 0.00 -0.04 6.85 6.81 1xywA3 ARG 156 H -0.31 0.31 -0.28 -0.55 8.46 7.64 1xywA3 ARG 156 HA -0.02 0.04 0.40 -0.75 4.34 4.00 1xywA3 ARG 156 HB2 -0.37 0.01 0.00 -0.04 1.90 1.49 1xywA3 ARG 156 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 1xywA3 ARG 156 HG2 -0.07 -0.03 -0.00 -0.04 1.67 1.53 1xywA3 ARG 156 HG3 -0.18 0.13 0.11 -0.04 1.67 1.69 1xywA3 ARG 156 HD2 -0.14 -0.02 0.07 -0.04 3.22 3.10 1xywA3 ARG 156 HD3 -0.16 0.00 0.03 -0.04 3.22 3.05 1xywA3 TYR 157 H -0.35 0.20 -0.37 -0.55 8.29 7.22 1xywA3 TYR 157 HA -0.31 0.03 0.53 -0.75 4.56 4.05 1xywA3 TYR 157 HB2 -0.07 0.20 0.02 -0.04 3.06 3.17 1xywA3 TYR 157 HB3 -0.07 -0.03 0.06 -0.04 2.98 2.91 1xywA3 TYR 157 HD2 -0.19 0.06 -0.09 -0.04 7.15 6.89 1xywA3 TYR 157 HE2 -0.03 -0.06 -0.09 -0.04 6.85 6.63 1xywA3 PRO 158 HA 0.25 0.07 0.28 -0.51 4.44 4.54 1xywA3 PRO 158 HB2 0.14 0.04 -0.07 -0.04 2.28 2.35 1xywA3 PRO 158 HB3 0.32 0.02 0.03 -0.04 2.02 2.35 1xywA3 PRO 158 HG2 0.11 0.05 0.07 -0.04 2.03 2.22 1xywA3 PRO 158 HG3 0.19 -0.01 0.01 -0.04 2.03 2.19 1xywA3 PRO 158 HD2 0.09 0.03 0.16 -0.04 3.68 3.91 1xywA3 PRO 158 HD3 0.13 0.13 0.17 -0.04 3.65 4.04 1xywA3 ASN 159 H 0.11 0.11 0.16 -0.55 8.53 8.36 1xywA3 ASN 159 HA 0.07 0.18 0.66 -0.75 4.76 4.92 1xywA3 ASN 159 HB2 0.06 -0.02 0.13 -0.04 2.88 3.01 1xywA3 ASN 159 HB3 0.05 -0.17 0.10 -0.04 2.79 2.73 1xywA3 ASN 159 HD21 0.05 0.22 0.15 -0.04 7.03 7.40 1xywA3 ASN 159 HD22 0.05 -0.03 0.02 -0.04 7.74 7.74 1xywA3 GLN 160 H 0.07 0.01 -0.24 -0.55 8.47 7.76 1xywA3 GLN 160 HA 0.06 0.31 0.62 -0.75 4.36 4.60 1xywA3 GLN 160 HB2 -0.01 0.01 -0.18 -0.04 2.15 1.92 1xywA3 GLN 160 HB3 0.03 0.11 -0.51 -0.04 2.02 1.61 1xywA3 GLN 160 HG2 0.01 0.08 -0.27 -0.04 2.40 2.18 1xywA3 GLN 160 HG3 0.03 -0.14 -0.35 -0.04 2.39 1.89 1xywA3 GLN 160 HE21 -0.03 -0.01 -0.21 -0.04 6.97 6.67 1xywA3 GLN 160 HE22 -0.06 0.04 -0.10 -0.04 7.69 7.52 1xywA3 VAL 161 H 0.09 0.14 0.08 -0.55 8.24 8.01 1xywA3 VAL 161 HA 0.13 0.19 0.70 -0.75 4.13 4.40 1xywA3 VAL 161 HB 0.12 0.03 -0.03 -0.04 2.12 2.19 1xywA3 VAL 161 HG13 0.04 0.03 -0.30 -0.04 0.97 0.70 1xywA3 VAL 161 HG23 0.07 -0.02 -0.17 -0.04 0.95 0.80 1xywA3 TYR 162 H 0.35 0.25 0.15 -0.55 8.29 8.49 1xywA3 TYR 162 HA 0.30 0.26 0.91 -0.75 4.56 5.27 1xywA3 TYR 162 HB2 0.15 -0.03 0.07 -0.04 3.06 3.21 1xywA3 TYR 162 HB3 0.26 -0.01 -0.08 -0.04 2.98 3.10 1xywA3 TYR 162 HD2 0.13 0.10 -0.09 -0.04 7.15 7.24 1xywA3 TYR 162 HE2 0.02 0.04 -0.12 -0.04 6.85 6.76 1xywA3 TYR 163 H 0.46 0.72 0.18 -0.55 8.29 9.09 1xywA3 TYR 163 HA 0.30 0.09 0.48 -0.75 4.56 4.68 1xywA3 TYR 163 HB2 0.50 -0.03 0.14 -0.04 3.06 3.63 1xywA3 TYR 163 HB3 0.47 0.08 -0.18 -0.04 2.98 3.30 1xywA3 TYR 163 HD2 0.13 0.02 -0.32 -0.04 7.15 6.94 1xywA3 TYR 163 HE2 -0.06 -0.05 -0.18 -0.04 6.85 6.51 1xywA3 ARG 164 H 0.36 0.18 0.15 -0.55 8.46 8.60 1xywA3 ARG 164 HA -0.21 0.12 0.91 -0.75 4.34 4.41 1xywA3 ARG 164 HB2 -0.20 0.04 0.01 -0.04 1.90 1.71 1xywA3 ARG 164 HB3 -0.18 0.05 0.15 -0.04 1.80 1.78 1xywA3 ARG 164 HG2 -0.28 0.07 0.05 -0.04 1.67 1.47 1xywA3 ARG 164 HG3 -0.53 -0.02 -0.01 -0.04 1.67 1.08 1xywA3 ARG 164 HD2 -0.65 0.05 -0.01 -0.04 3.22 2.57 1xywA3 ARG 164 HD3 -0.41 -0.16 0.02 -0.04 3.22 2.63 1xywA3 PRO 165 HA -0.21 0.09 0.34 -0.51 4.44 4.15 1xywA3 PRO 165 HB2 -0.11 -0.07 -0.06 -0.04 2.28 2.00 1xywA3 PRO 165 HB3 -0.12 0.06 0.10 -0.04 2.02 2.02 1xywA3 PRO 165 HG2 -0.09 0.10 0.05 -0.04 2.03 2.04 1xywA3 PRO 165 HG3 -0.15 0.07 0.05 -0.04 2.03 1.96 1xywA3 PRO 165 HD2 -0.13 0.13 0.16 -0.04 3.68 3.80 1xywA3 PRO 165 HD3 -0.17 0.15 0.21 -0.04 3.65 3.80 1xywA3 VAL 166 H -0.25 0.18 0.11 -0.55 8.24 7.73 1xywA3 VAL 166 HA -0.17 0.05 0.26 -0.75 4.13 3.51 1xywA3 VAL 166 HB -0.49 0.05 0.02 -0.04 2.12 1.66 1xywA3 VAL 166 HG13 -1.02 -0.01 0.02 -0.04 0.97 -0.08 1xywA3 VAL 166 HG23 -0.35 0.04 -0.11 -0.04 0.95 0.49 1xywA3 ASP 167 H -0.14 0.01 -0.38 -0.55 8.40 7.35 1xywA3 ASP 167 HA -0.11 0.09 0.28 -0.75 4.63 4.13 1xywA3 ASP 167 HB2 -0.08 -0.01 -0.09 -0.04 2.71 2.49 1xywA3 ASP 167 HB3 -0.05 0.05 0.02 -0.04 2.70 2.68 1xywA3 GLN 168 H -0.10 0.40 -0.63 -0.55 8.47 7.59 1xywA3 GLN 168 HA -0.16 0.16 0.71 -0.75 4.36 4.31 1xywA3 GLN 168 HB2 -0.30 0.08 -0.03 -0.04 2.15 1.86 1xywA3 GLN 168 HB3 -0.34 -0.03 0.12 -0.04 2.02 1.72 1xywA3 GLN 168 HG2 -0.13 0.05 -0.08 -0.04 2.40 2.19 1xywA3 GLN 168 HG3 -0.12 -0.11 -0.43 -0.04 2.39 1.69 1xywA3 GLN 168 HE21 -0.09 -0.04 -0.07 -0.04 6.97 6.73 1xywA3 GLN 168 HE22 -0.08 0.02 0.01 -0.04 7.69 7.60 1xywA3 TYR 169 H 0.02 0.58 -0.07 -0.55 8.29 8.27 1xywA3 TYR 169 HA 0.06 0.12 0.75 -0.75 4.56 4.73 1xywA3 TYR 169 HB2 0.21 0.07 -0.04 -0.04 3.06 3.26 1xywA3 TYR 169 HB3 0.15 -0.21 0.06 -0.04 2.98 2.93 1xywA3 TYR 169 HD2 0.13 -0.01 -0.14 -0.04 7.15 7.09 1xywA3 TYR 169 HE2 0.17 0.03 -0.02 -0.04 6.85 6.99 1xywA3 ASN 170 H 0.25 -0.05 0.19 -0.55 8.53 8.38 1xywA3 ASN 170 HA 0.07 0.24 0.78 -0.75 4.76 5.10 1xywA3 ASN 170 HB2 0.07 -0.07 0.05 -0.04 2.88 2.89 1xywA3 ASN 170 HB3 0.04 0.02 0.05 -0.04 2.79 2.87 1xywA3 ASN 170 HD21 0.06 -0.05 -0.02 -0.04 7.03 6.98 1xywA3 ASN 170 HD22 0.03 0.07 -0.09 -0.04 7.74 7.71 1xywA3 ASN 171 H 0.13 0.05 0.23 -0.55 8.53 8.39 1xywA3 ASN 171 HA 0.00 0.25 0.85 -0.75 4.76 5.11 1xywA3 ASN 171 HB2 0.01 -0.20 0.07 -0.04 2.88 2.73 1xywA3 ASN 171 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 1xywA3 ASN 171 HD21 0.03 -0.03 0.02 -0.04 7.03 7.01 1xywA3 ASN 171 HD22 0.03 0.12 -0.03 -0.04 7.74 7.81 1xywA3 GLN 172 H -0.10 0.29 0.15 -0.55 8.47 8.26 1xywA3 GLN 172 HA -0.33 0.12 0.53 -0.75 4.36 3.92 1xywA3 GLN 172 HB2 -0.13 0.03 0.10 -0.04 2.15 2.10 1xywA3 GLN 172 HB3 -0.29 0.09 0.12 -0.04 2.02 1.90 1xywA3 GLN 172 HG2 -0.07 0.08 0.05 -0.04 2.40 2.42 1xywA3 GLN 172 HG3 -0.07 -0.11 -0.06 -0.04 2.39 2.11 1xywA3 GLN 172 HE21 -0.05 -0.07 -0.26 -0.04 6.97 6.54 1xywA3 GLN 172 HE22 -0.05 0.07 -0.05 -0.04 7.69 7.61 1xywA3 ASN 173 H -0.05 0.15 -0.20 -0.55 8.53 7.88 1xywA3 ASN 173 HA 0.01 0.11 0.29 -0.75 4.76 4.42 1xywA3 ASN 173 HB2 -0.04 -0.04 0.10 -0.04 2.88 2.85 1xywA3 ASN 173 HB3 -0.10 0.10 -0.05 -0.04 2.79 2.69 1xywA3 ASN 173 HD21 -0.03 -0.07 0.04 -0.04 7.03 6.93 1xywA3 ASN 173 HD22 -0.02 0.07 0.01 -0.04 7.74 7.76 1xywA3 THR 174 H -0.03 0.08 -0.37 -0.55 8.28 7.42 1xywA3 THR 174 HA -0.03 0.12 0.29 -0.75 4.39 4.01 1xywA3 THR 174 HB 0.02 -0.07 0.10 -0.04 4.32 4.32 1xywA3 THR 174 HG23 0.20 0.04 0.01 -0.04 1.22 1.44 1xywA3 PHE 175 H -0.06 0.21 -0.21 -0.55 8.34 7.72 1xywA3 PHE 175 HA -0.62 0.09 0.56 -0.75 4.62 3.89 1xywA3 PHE 175 HB2 -1.37 0.02 0.08 -0.04 3.15 1.84 1xywA3 PHE 175 HB3 -0.61 0.01 0.26 -0.04 3.06 2.68 1xywA3 PHE 175 HD2 -0.55 -0.04 0.05 -0.04 7.28 6.70 1xywA3 PHE 175 HE2 -0.29 0.01 -0.24 -0.04 7.38 6.83 1xywA3 PHE 175 HZ -0.46 0.05 -0.03 -0.04 7.32 6.84 1xywA3 VAL 176 H -0.48 0.81 0.08 -0.55 8.24 8.09 1xywA3 VAL 176 HA -1.12 -0.01 0.31 -0.75 4.13 2.56 1xywA3 VAL 176 HB -0.21 0.06 0.14 -0.04 2.12 2.07 1xywA3 VAL 176 HG13 -0.30 0.01 -0.03 -0.04 0.97 0.61 1xywA3 VAL 176 HG23 -0.26 0.01 0.03 -0.04 0.95 0.69 1xywA3 HIS 177 H 0.02 0.51 -0.12 -0.55 8.41 8.27 1xywA3 HIS 177 HA -0.12 0.00 0.30 -0.75 4.63 4.05 1xywA3 HIS 177 HB2 -0.08 0.10 0.10 -0.04 3.26 3.34 1xywA3 HIS 177 HB3 -0.05 -0.02 0.04 -0.04 3.20 3.13 1xywA3 HIS 177 HD2 -0.05 -0.00 0.03 -0.04 6.97 6.90 1xywA3 HIS 177 HE1 -0.07 -0.04 0.01 -0.04 7.75 7.61 1xywA3 ASP 178 H -0.08 0.34 -0.60 -0.55 8.40 7.50 1xywA3 ASP 178 HA 0.06 0.07 0.81 -0.75 4.63 4.82 1xywA3 ASP 178 HB2 0.14 0.07 0.16 -0.04 2.71 3.04 1xywA3 ASP 178 HB3 0.14 0.07 0.27 -0.04 2.70 3.14 1xywA3 CYS 179 H -0.15 0.72 0.23 -0.55 8.50 8.74 1xywA3 CYS 179 HA 0.21 0.19 0.49 -0.75 4.58 4.72 1xywA3 CYS 179 HB2 -0.36 -0.01 0.09 -0.04 2.97 2.64 1xywA3 CYS 179 HB3 -0.64 0.01 0.17 -0.04 2.97 2.47 1xywA3 VAL 180 H -0.18 0.62 -0.15 -0.55 8.24 7.97 1xywA3 VAL 180 HA -0.06 0.00 0.55 -0.75 4.13 3.88 1xywA3 VAL 180 HB -0.16 0.06 0.05 -0.04 2.12 2.04 1xywA3 VAL 180 HG13 -0.12 -0.01 -0.03 -0.04 0.97 0.77 1xywA3 VAL 180 HG23 -0.21 -0.01 -0.14 -0.04 0.95 0.56 1xywA3 ASN 181 H -0.05 0.25 -0.29 -0.55 8.53 7.90 1xywA3 ASN 181 HA -0.04 -0.04 0.34 -0.75 4.76 4.26 1xywA3 ASN 181 HB2 0.00 0.20 0.30 -0.04 2.88 3.34 1xywA3 ASN 181 HB3 0.00 -0.04 0.06 -0.04 2.79 2.77 1xywA3 ASN 181 HD21 -0.06 0.01 0.12 -0.04 7.03 7.06 1xywA3 ASN 181 HD22 -0.04 -0.07 0.06 -0.04 7.74 7.65 1xywA3 ILE 182 H 0.04 0.76 -0.04 -0.55 8.25 8.45 1xywA3 ILE 182 HA -0.06 -0.03 0.46 -0.75 4.18 3.79 1xywA3 ILE 182 HB 0.14 0.18 0.09 -0.04 1.89 2.26 1xywA3 ILE 182 HG12 0.21 0.08 -0.13 -0.04 1.49 1.60 1xywA3 ILE 182 HG13 -0.07 -0.04 -0.07 -0.04 1.21 0.99 1xywA3 ILE 182 HG23 -0.37 -0.03 -0.11 -0.04 0.93 0.37 1xywA3 ILE 182 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 1xywA3 THR 183 H 0.08 0.66 -0.02 -0.55 8.28 8.45 1xywA3 THR 183 HA 0.25 -0.07 0.34 -0.75 4.39 4.17 1xywA3 THR 183 HB 0.06 0.07 0.28 -0.04 4.32 4.70 1xywA3 THR 183 HG23 0.14 -0.00 0.03 -0.04 1.22 1.35 1xywA3 VAL 184 H -0.01 0.52 0.04 -0.55 8.24 8.24 1xywA3 VAL 184 HA -0.04 0.03 0.49 -0.75 4.13 3.86 1xywA3 VAL 184 HB -0.12 -0.06 0.09 -0.04 2.12 1.98 1xywA3 VAL 184 HG13 -0.13 0.01 0.00 -0.04 0.97 0.82 1xywA3 VAL 184 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.85 1xywA3 LYS 185 H -0.01 0.65 -0.02 -0.55 8.42 8.48 1xywA3 LYS 185 HA 0.01 -0.06 0.49 -0.75 4.32 4.01 1xywA3 LYS 185 HB2 -0.02 0.03 0.18 -0.04 1.87 2.02 1xywA3 LYS 185 HB3 -0.04 0.06 0.25 -0.04 1.79 2.02 1xywA3 LYS 185 HG2 -0.02 -0.06 -0.07 -0.04 1.46 1.27 1xywA3 LYS 185 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.40 1xywA3 LYS 185 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.61 1xywA3 LYS 185 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1xywA3 LYS 185 HE2 -0.12 0.00 0.02 -0.04 2.99 2.85 1xywA3 LYS 185 HE3 -0.09 0.01 -0.19 -0.04 2.99 2.69 1xywA3 GLN 186 H -0.04 0.84 0.09 -0.55 8.47 8.81 1xywA3 GLN 186 HA -0.07 -0.02 0.35 -0.75 4.36 3.86 1xywA3 GLN 186 HB2 0.01 0.14 0.07 -0.04 2.15 2.32 1xywA3 GLN 186 HB3 -0.13 -0.05 -0.01 -0.04 2.02 1.79 1xywA3 GLN 186 HG2 -0.27 0.14 0.07 -0.04 2.40 2.31 1xywA3 GLN 186 HG3 -0.86 -0.07 -0.07 -0.04 2.39 1.35 1xywA3 GLN 186 HE21 -0.21 0.08 0.02 -0.04 6.97 6.81 1xywA3 GLN 186 HE22 -0.18 -0.04 -0.07 -0.04 7.69 7.36 1xywA3 HIS 187 H 0.13 0.38 -0.50 -0.55 8.41 7.88 1xywA3 HIS 187 HA 0.15 0.05 0.53 -0.75 4.63 4.61 1xywA3 HIS 187 HB2 0.10 0.14 0.13 -0.04 3.26 3.59 1xywA3 HIS 187 HB3 0.02 0.01 0.09 -0.04 3.20 3.27 1xywA3 HIS 187 HD2 0.13 -0.06 -0.00 -0.04 6.97 6.99 1xywA3 HIS 187 HE1 0.17 -0.06 0.05 -0.04 7.75 7.86 1xywA3 THR 188 H 0.15 0.56 0.01 -0.55 8.28 8.45 1xywA3 THR 188 HA 0.44 -0.01 0.53 -0.75 4.39 4.59 1xywA3 THR 188 HB 0.09 0.11 0.25 -0.04 4.32 4.72 1xywA3 THR 188 HG23 0.15 -0.04 -0.05 -0.04 1.22 1.24 1xywA3 VAL 189 H 0.07 0.73 0.01 -0.55 8.24 8.51 1xywA3 VAL 189 HA 0.05 -0.02 0.15 -0.75 4.13 3.55 1xywA3 VAL 189 HB 0.01 -0.01 0.17 -0.04 2.12 2.24 1xywA3 VAL 189 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 1xywA3 VAL 189 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 1xywA3 THR 190 H 0.10 0.37 -0.69 -0.55 8.28 7.50 1xywA3 THR 190 HA 0.03 0.11 0.70 -0.75 4.39 4.48 1xywA3 THR 190 HB 0.01 0.08 -0.04 -0.04 4.32 4.33 1xywA3 THR 190 HG23 0.02 0.03 0.04 -0.04 1.22 1.27 1xywA3 THR 191 H 0.16 0.50 0.17 -0.55 8.28 8.56 1xywA3 THR 191 HA 0.01 0.03 0.36 -0.75 4.39 4.04 1xywA3 THR 191 HB 0.21 0.27 0.24 -0.04 4.32 4.99 1xywA3 THR 191 HG23 -0.45 -0.03 -0.14 -0.04 1.22 0.56 1xywA3 THR 192 H 0.07 0.38 -0.28 -0.55 8.28 7.90 1xywA3 THR 192 HA 0.02 -0.02 0.42 -0.75 4.39 4.06 1xywA3 THR 192 HB 0.07 0.13 -0.01 -0.04 4.32 4.47 1xywA3 THR 192 HG23 0.03 -0.01 -0.20 -0.04 1.22 1.00 1xywA3 THR 193 H 0.02 0.51 -0.23 -0.55 8.28 8.02 1xywA3 THR 193 HA 0.01 0.08 0.36 -0.75 4.39 4.08 1xywA3 THR 193 HB 0.01 0.09 0.14 -0.04 4.32 4.52 1xywA3 THR 193 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.10 1xywA3 LYS 194 H 0.00 0.20 -0.18 -0.55 8.42 7.89 1xywA3 LYS 194 HA -0.01 0.09 0.30 -0.75 4.32 3.95 1xywA3 LYS 194 HB2 -0.03 -0.00 0.12 -0.04 1.87 1.91 1xywA3 LYS 194 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 1xywA3 LYS 194 HG2 0.00 0.00 0.00 -0.04 1.46 1.42 1xywA3 LYS 194 HG3 0.01 0.15 0.01 -0.04 1.46 1.59 1xywA3 LYS 194 HD2 0.03 -0.01 -0.12 -0.04 1.69 1.55 1xywA3 LYS 194 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 1xywA3 LYS 194 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1xywA3 LYS 194 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1xywA3 GLY 195 H -0.01 0.21 -0.84 -0.55 8.43 7.24 1xywA3 GLY 195 HA2 -0.02 0.04 0.25 -0.51 4.01 3.78 1xywA3 GLY 195 HA3 -0.02 0.06 0.42 -0.51 4.01 3.96 1xywA3 GLU 196 H -0.06 0.18 -0.35 -0.55 8.60 7.83 1xywA3 GLU 196 HA -0.09 0.07 0.40 -0.75 4.29 3.91 1xywA3 GLU 196 HB2 -0.18 -0.03 0.13 -0.04 2.09 1.98 1xywA3 GLU 196 HB3 -0.22 0.03 0.04 -0.04 1.99 1.80 1xywA3 GLU 196 HG2 -0.06 0.08 -0.09 -0.04 2.34 2.23 1xywA3 GLU 196 HG3 -0.08 -0.04 0.04 -0.04 2.34 2.22 1xywA3 ASN 197 H -0.10 0.15 -0.16 -0.55 8.53 7.88 1xywA3 ASN 197 HA -0.04 -0.01 0.15 -0.75 4.76 4.11 1xywA3 ASN 197 HB2 -0.02 0.14 -0.10 -0.04 2.88 2.85 1xywA3 ASN 197 HB3 0.02 -0.08 0.11 -0.04 2.79 2.80 1xywA3 ASN 197 HD21 -0.03 0.25 -0.59 -0.04 7.03 6.62 1xywA3 ASN 197 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 1xywA3 PHE 198 H 0.13 0.29 0.17 -0.55 8.34 8.39 1xywA3 PHE 198 HA 0.05 0.12 0.41 -0.75 4.62 4.45 1xywA3 PHE 198 HB2 0.04 -0.03 -0.01 -0.04 3.15 3.12 1xywA3 PHE 198 HB3 0.05 -0.07 0.01 -0.04 3.06 3.02 1xywA3 PHE 198 HD2 0.11 -0.11 -0.06 -0.04 7.28 7.19 1xywA3 PHE 198 HE2 0.11 0.06 -0.19 -0.04 7.38 7.33 1xywA3 PHE 198 HZ -0.20 0.23 -0.11 -0.04 7.32 7.20 1xywA3 THR 199 H 0.22 0.10 0.14 -0.55 8.28 8.19 1xywA3 THR 199 HA 0.08 0.24 0.76 -0.75 4.39 4.71 1xywA3 THR 199 HB 0.05 -0.09 0.17 -0.04 4.32 4.41 1xywA3 THR 199 HG23 0.06 0.07 -0.00 -0.04 1.22 1.30 1xywA3 GLU 200 H 0.03 0.25 0.16 -0.55 8.60 8.50 1xywA3 GLU 200 HA -0.01 0.14 0.52 -0.75 4.29 4.19 1xywA3 GLU 200 HB2 0.01 0.04 0.18 -0.04 2.09 2.27 1xywA3 GLU 200 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.96 1xywA3 GLU 200 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 1xywA3 GLU 200 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.35 1xywA3 THR 201 H 0.01 0.11 -0.14 -0.55 8.28 7.72 1xywA3 THR 201 HA -0.05 0.10 0.35 -0.75 4.39 4.03 1xywA3 THR 201 HB 0.03 -0.04 0.09 -0.04 4.32 4.35 1xywA3 THR 201 HG23 0.01 0.03 -0.12 -0.04 1.22 1.09 1xywA3 ASP 202 H 0.06 0.03 -0.36 -0.55 8.40 7.58 1xywA3 ASP 202 HA 0.08 0.11 0.40 -0.75 4.63 4.46 1xywA3 ASP 202 HB2 0.23 0.04 0.15 -0.04 2.71 3.09 1xywA3 ASP 202 HB3 0.44 0.13 0.03 -0.04 2.70 3.26 1xywA3 ILE 203 H -0.06 0.52 -0.06 -0.55 8.25 8.11 1xywA3 ILE 203 HA -0.28 0.05 0.40 -0.75 4.18 3.59 1xywA3 ILE 203 HB -0.07 0.05 0.17 -0.04 1.89 2.00 1xywA3 ILE 203 HG12 -0.06 0.03 -0.03 -0.04 1.49 1.39 1xywA3 ILE 203 HG13 -0.03 -0.01 -0.08 -0.04 1.21 1.04 1xywA3 ILE 203 HG23 -0.09 -0.01 -0.07 -0.04 0.93 0.72 1xywA3 ILE 203 HD13 -0.19 0.00 -0.04 -0.04 0.88 0.61 1xywA3 LYS 204 H -0.13 0.40 -0.47 -0.55 8.42 7.67 1xywA3 LYS 204 HA -0.11 0.01 0.36 -0.75 4.32 3.83 1xywA3 LYS 204 HB2 -0.13 0.09 0.18 -0.04 1.87 1.97 1xywA3 LYS 204 HB3 -0.10 -0.02 -0.03 -0.04 1.79 1.60 1xywA3 LYS 204 HG2 -0.05 -0.02 -0.00 -0.04 1.46 1.34 1xywA3 LYS 204 HG3 -0.07 0.02 0.00 -0.04 1.46 1.38 1xywA3 LYS 204 HD2 -0.05 -0.06 -0.29 -0.04 1.69 1.25 1xywA3 LYS 204 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.55 1xywA3 LYS 204 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1xywA3 LYS 204 HE3 -0.02 -0.07 -0.09 -0.04 2.99 2.77 1xywA3 MET 205 H -0.31 0.56 0.05 -0.55 8.47 8.22 1xywA3 MET 205 HA -0.65 0.00 0.39 -0.75 4.52 3.52 1xywA3 MET 205 HB2 -0.26 0.07 0.12 -0.04 2.15 2.04 1xywA3 MET 205 HB3 -0.63 0.00 0.02 -0.04 2.03 1.38 1xywA3 MET 205 HG2 -2.32 -0.06 0.02 -0.04 2.63 0.22 1xywA3 MET 205 HG3 -0.54 0.19 0.12 -0.04 2.56 2.29 1xywA3 MET 205 HE3 -0.09 -0.05 -0.01 -0.04 2.10 1.91 1xywA3 MET 206 H -0.45 0.58 -0.26 -0.55 8.47 7.79 1xywA3 MET 206 HA -0.37 0.06 0.48 -0.75 4.52 3.94 1xywA3 MET 206 HB2 -1.06 0.08 0.07 -0.04 2.15 1.20 1xywA3 MET 206 HB3 -0.42 0.04 0.13 -0.04 2.03 1.74 1xywA3 MET 206 HG2 -0.23 -0.06 -0.13 -0.04 2.63 2.18 1xywA3 MET 206 HG3 -0.31 0.02 0.04 -0.04 2.56 2.27 1xywA3 MET 206 HE3 -0.65 -0.01 -0.07 -0.04 2.10 1.33 1xywA3 GLU 207 H -0.21 0.76 0.01 -0.55 8.60 8.61 1xywA3 GLU 207 HA -0.13 -0.05 0.32 -0.75 4.29 3.68 1xywA3 GLU 207 HB2 -0.12 0.13 0.25 -0.04 2.09 2.31 1xywA3 GLU 207 HB3 -0.12 -0.07 -0.01 -0.04 1.99 1.75 1xywA3 GLU 207 HG2 -0.12 -0.07 0.03 -0.04 2.34 2.14 1xywA3 GLU 207 HG3 -0.12 0.08 0.02 -0.04 2.34 2.28 1xywA3 ARG 208 H -0.08 0.59 -0.24 -0.55 8.46 8.18 1xywA3 ARG 208 HA -0.08 -0.02 0.35 -0.75 4.34 3.84 1xywA3 ARG 208 HB2 0.09 0.13 0.10 -0.04 1.90 2.18 1xywA3 ARG 208 HB3 0.03 0.07 -0.06 -0.04 1.80 1.80 1xywA3 ARG 208 HG2 -0.11 -0.01 -0.02 -0.04 1.67 1.49 1xywA3 ARG 208 HG3 -0.07 -0.06 0.06 -0.04 1.67 1.56 1xywA3 ARG 208 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1xywA3 ARG 208 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 1xywA3 VAL 209 H -0.05 0.50 -0.13 -0.55 8.24 8.02 1xywA3 VAL 209 HA -0.04 0.02 0.64 -0.75 4.13 3.99 1xywA3 VAL 209 HB 0.06 0.07 0.16 -0.04 2.12 2.37 1xywA3 VAL 209 HG13 0.09 0.02 -0.02 -0.04 0.97 1.02 1xywA3 VAL 209 HG23 0.09 -0.02 0.03 -0.04 0.95 1.01 1xywA3 VAL 210 H -0.06 0.74 -0.09 -0.55 8.24 8.28 1xywA3 VAL 210 HA -0.02 0.03 0.27 -0.75 4.13 3.65 1xywA3 VAL 210 HB -0.08 0.04 0.06 -0.04 2.12 2.10 1xywA3 VAL 210 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.86 1xywA3 VAL 210 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.90 1xywA3 GLU 211 H -0.10 0.71 -0.18 -0.55 8.60 8.48 1xywA3 GLU 211 HA -0.17 -0.08 0.41 -0.75 4.29 3.70 1xywA3 GLU 211 HB2 -0.16 -0.03 0.08 -0.04 2.09 1.94 1xywA3 GLU 211 HB3 -0.11 0.24 0.20 -0.04 1.99 2.28 1xywA3 GLU 211 HG2 -0.10 -0.00 -0.20 -0.04 2.34 2.00 1xywA3 GLU 211 HG3 -0.14 -0.10 -0.02 -0.04 2.34 2.03 1xywA3 GLN 212 H -0.06 0.46 -0.20 -0.55 8.47 8.12 1xywA3 GLN 212 HA -0.04 -0.03 0.37 -0.75 4.36 3.90 1xywA3 GLN 212 HB2 -0.03 0.16 0.19 -0.04 2.15 2.43 1xywA3 GLN 212 HB3 -0.03 -0.08 0.04 -0.04 2.02 1.92 1xywA3 GLN 212 HG2 -0.07 0.31 0.21 -0.04 2.40 2.81 1xywA3 GLN 212 HG3 -0.06 -0.03 0.04 -0.04 2.39 2.29 1xywA3 GLN 212 HE21 -0.08 0.05 -0.02 -0.04 6.97 6.87 1xywA3 GLN 212 HE22 -0.07 -0.04 -0.03 -0.04 7.69 7.51 1xywA3 MET 213 H -0.02 0.70 -0.05 -0.55 8.47 8.55 1xywA3 MET 213 HA 0.01 -0.04 0.32 -0.75 4.52 4.07 1xywA3 MET 213 HB2 0.00 0.10 0.07 -0.04 2.15 2.28 1xywA3 MET 213 HB3 0.03 -0.03 -0.10 -0.04 2.03 1.88 1xywA3 MET 213 HG2 0.03 -0.12 0.01 -0.04 2.63 2.51 1xywA3 MET 213 HG3 0.02 0.17 0.04 -0.04 2.56 2.74 1xywA3 MET 213 HE3 0.06 0.03 -0.26 -0.04 2.10 1.89 1xywA3 CYS 214 H -0.05 0.81 -0.13 -0.55 8.50 8.58 1xywA3 CYS 214 HA -0.00 -0.05 0.39 -0.75 4.58 4.16 1xywA3 CYS 214 HB2 -0.21 0.19 0.18 -0.04 2.97 3.10 1xywA3 CYS 214 HB3 -0.55 -0.12 -0.01 -0.04 2.97 2.25 1xywA3 ILE 215 H -0.01 0.58 -0.13 -0.55 8.25 8.13 1xywA3 ILE 215 HA 0.15 -0.08 0.31 -0.75 4.18 3.81 1xywA3 ILE 215 HB -0.01 0.19 0.21 -0.04 1.89 2.25 1xywA3 ILE 215 HG12 -0.03 -0.13 0.04 -0.04 1.49 1.32 1xywA3 ILE 215 HG13 -0.07 0.10 0.13 -0.04 1.21 1.33 1xywA3 ILE 215 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.82 1xywA3 ILE 215 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 1xywA3 THR 216 H 0.03 0.73 -0.05 -0.55 8.28 8.44 1xywA3 THR 216 HA 0.04 -0.02 0.42 -0.75 4.39 4.08 1xywA3 THR 216 HB 0.02 0.11 0.14 -0.04 4.32 4.55 1xywA3 THR 216 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.15 1xywA3 GLN 217 H 0.03 0.73 -0.06 -0.55 8.47 8.62 1xywA3 GLN 217 HA 0.06 0.02 0.43 -0.75 4.36 4.11 1xywA3 GLN 217 HB2 -0.03 0.24 0.15 -0.04 2.15 2.47 1xywA3 GLN 217 HB3 -0.00 -0.06 -0.04 -0.04 2.02 1.88 1xywA3 GLN 217 HG2 0.07 0.07 0.04 -0.04 2.40 2.53 1xywA3 GLN 217 HG3 0.12 -0.04 0.04 -0.04 2.39 2.47 1xywA3 GLN 217 HE21 0.31 0.03 -0.07 -0.04 6.97 7.20 1xywA3 GLN 217 HE22 0.14 0.02 0.03 -0.04 7.69 7.85 1xywA3 TYR 218 H -0.01 0.72 -0.00 -0.55 8.29 8.45 1xywA3 TYR 218 HA -0.12 -0.04 0.36 -0.75 4.56 4.02 1xywA3 TYR 218 HB2 -1.11 0.03 0.07 -0.04 3.06 2.01 1xywA3 TYR 218 HB3 -0.24 0.14 0.12 -0.04 2.98 2.96 1xywA3 TYR 218 HD2 -1.04 0.07 -0.23 -0.04 7.15 5.91 1xywA3 TYR 218 HE2 -0.23 0.04 -0.11 -0.04 6.85 6.50 1xywA3 GLN 219 H 0.13 0.58 -0.24 -0.55 8.47 8.39 1xywA3 GLN 219 HA 0.12 -0.04 0.44 -0.75 4.36 4.12 1xywA3 GLN 219 HB2 0.07 0.22 0.24 -0.04 2.15 2.64 1xywA3 GLN 219 HB3 0.06 -0.04 0.02 -0.04 2.02 2.02 1xywA3 GLN 219 HG2 0.08 -0.07 0.05 -0.04 2.40 2.41 1xywA3 GLN 219 HG3 0.10 0.04 0.08 -0.04 2.39 2.57 1xywA3 GLN 219 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.92 1xywA3 GLN 219 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.65 1xywA3 ARG 220 H 0.04 0.51 -0.16 -0.55 8.46 8.30 1xywA3 ARG 220 HA 0.04 -0.00 0.41 -0.75 4.34 4.03 1xywA3 ARG 220 HB2 0.05 0.10 0.16 -0.04 1.90 2.16 1xywA3 ARG 220 HB3 0.04 -0.05 0.06 -0.04 1.80 1.80 1xywA3 ARG 220 HG2 0.05 0.15 0.19 -0.04 1.67 2.02 1xywA3 ARG 220 HG3 0.04 -0.06 0.06 -0.04 1.67 1.68 1xywA3 ARG 220 HD2 0.03 -0.04 0.06 -0.04 3.22 3.23 1xywA3 ARG 220 HD3 0.04 -0.02 0.08 -0.04 3.22 3.28 1xywA3 GLU 221 H -0.02 0.43 -0.18 -0.55 8.60 8.29 1xywA3 GLU 221 HA -0.01 0.06 0.44 -0.75 4.29 4.03 1xywA3 GLU 221 HB2 -0.20 0.13 0.18 -0.04 2.09 2.16 1xywA3 GLU 221 HB3 -0.12 -0.11 0.05 -0.04 1.99 1.78 1xywA3 GLU 221 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1xywA3 GLU 221 HG3 0.07 0.20 0.04 -0.04 2.34 2.61 1xywA3 SER 222 H -0.14 0.67 0.01 -0.55 8.46 8.44 1xywA3 SER 222 HA -0.12 -0.01 0.40 -0.75 4.49 4.01 1xywA3 SER 222 HB2 -0.16 0.10 0.09 -0.04 3.95 3.94 1xywA3 SER 222 HB3 0.04 0.08 0.13 -0.04 3.93 4.14 1xywA3 GLU 223 H 0.05 0.62 -0.19 -0.55 8.60 8.54 1xywA3 GLU 223 HA 0.17 0.01 0.72 -0.75 4.29 4.43 1xywA3 GLU 223 HB2 0.06 0.18 0.19 -0.04 2.09 2.48 1xywA3 GLU 223 HB3 0.09 -0.10 0.10 -0.04 1.99 2.03 1xywA3 GLU 223 HG2 0.09 -0.06 0.01 -0.04 2.34 2.33 1xywA3 GLU 223 HG3 0.06 0.13 -0.02 -0.04 2.34 2.47 1xywA3 ALA 224 H 0.06 0.56 0.04 -0.55 8.40 8.51 1xywA3 ALA 224 HA 0.04 0.00 0.30 -0.75 4.34 3.93 1xywA3 ALA 224 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1xywA3 TYR 225 H 0.21 0.27 -0.64 -0.55 8.29 7.58 1xywA3 TYR 225 HA 0.01 0.03 0.47 -0.75 4.56 4.32 1xywA3 TYR 225 HB2 -0.03 -0.10 0.06 -0.04 3.06 2.95 1xywA3 TYR 225 HB3 -0.00 0.14 0.08 -0.04 2.98 3.15 1xywA3 TYR 225 HD2 0.02 0.09 -0.01 -0.04 7.15 7.20 1xywA3 TYR 225 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 1xywA3 TYR 226 H 0.14 0.42 -0.30 -0.55 8.29 8.00 1xywA3 TYR 226 HA -0.22 0.14 0.79 -0.75 4.56 4.51 1xywA3 TYR 226 HB2 0.00 0.05 -0.09 -0.04 3.06 2.98 1xywA3 TYR 226 HB3 0.04 0.01 0.27 -0.04 2.98 3.25 1xywA3 TYR 226 HD2 -0.05 0.04 0.05 -0.04 7.15 7.15 1xywA3 TYR 226 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1xywA3 GLN 227 H 0.14 0.52 0.29 -0.55 8.47 8.86 1xywA3 GLN 227 HA -0.03 -0.14 0.37 -0.75 4.36 3.81 1xywA3 GLN 227 HB2 -0.04 -0.04 0.13 -0.04 2.15 2.16 1xywA3 GLN 227 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.96 1xywA3 GLN 227 HG2 -0.01 -0.05 -0.05 -0.04 2.40 2.26 1xywA3 GLN 227 HG3 -0.01 -0.02 -0.28 -0.04 2.39 2.04 1xywA3 GLN 227 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.84 1xywA3 GLN 227 HE22 -0.06 -0.00 -0.03 -0.04 7.69 7.56 1xywA3 ARG 228 H -0.87 0.07 -0.22 -0.55 8.46 6.88 1xywA3 ARG 228 HA -0.30 0.17 0.38 -0.75 4.34 3.84 1xywA3 ARG 228 HB2 -0.96 0.08 0.01 -0.04 1.90 1.00 1xywA3 ARG 228 HB3 -0.51 -0.10 -0.04 -0.04 1.80 1.11 1xywA3 ARG 228 HG2 -0.11 -0.03 -0.03 -0.04 1.67 1.47 1xywA3 ARG 228 HG3 -0.11 0.01 -0.11 -0.04 1.67 1.43 1xywA3 ARG 228 HD2 -0.20 0.07 0.09 -0.04 3.22 3.14 1xywA3 ARG 228 HD3 -0.11 -0.02 0.03 -0.04 3.22 3.08 1xywA3 GLY 229 H -0.10 -0.18 -0.49 -0.55 8.43 7.12 1xywA3 GLY 229 HA2 -0.03 0.04 0.25 -0.51 4.01 3.77 1xywA3 GLY 229 HA3 -0.04 0.19 0.71 -0.51 4.01 4.36 1xywA3 ALA 230 H 0.01 -0.01 0.02 -0.55 8.40 7.87 1xywA3 ALA 230 HA 0.09 0.02 0.42 -0.75 4.34 4.12 1xywA3 ALA 230 HB3 0.10 0.02 0.11 -0.04 1.41 1.59 1xywA3 SER 231 H 0.05 0.08 0.13 -0.55 8.46 8.17 1xywA3 SER 231 HA 0.02 0.15 -0.09 -0.75 4.49 3.81 1xywA3 SER 231 HB2 0.02 -0.03 0.08 -0.04 3.95 3.99 1xywA3 SER 231 HB3 0.02 0.02 0.06 -0.04 3.93 3.98