============================================================================= 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 6.503 -10.703 -1.530 -99.200 -91.000 HIS 20 0.900 -6.969 15.623 -5.217 -99.200 -91.000 PHE 21 1.000 -8.967 9.127 -3.717 -99.200 -91.000 TYR 25 0.840 -18.712 16.581 -4.773 -99.200 -91.000 TYR 29 0.840 -17.432 5.318 -2.442 -99.200 -91.000 TYR 30 0.840 -8.671 7.122 0.637 -99.200 -91.000 TYR 35 0.840 -12.914 4.264 9.081 -99.200 -91.000 TYR 37 0.840 -9.486 1.479 1.505 -99.200 -91.000 TYR 42 0.840 2.055 -8.947 4.099 -99.200 -91.000 TYR 43 0.840 8.582 -3.084 1.424 -99.200 -91.000 TYR 49 0.840 11.876 -5.024 -5.789 -99.200 -91.000 PHE 55 1.000 8.796 -0.394 -3.221 -99.200 -91.000 HIS 57 0.900 4.127 0.351 -11.347 -99.200 -91.000 HIS 67 0.900 -5.630 -5.010 4.249 -99.200 -91.000 PHE 78 1.000 -11.667 -4.990 0.411 -99.200 -91.000 TYR 98 0.840 12.614 2.071 -3.170 -99.200 -91.000 TYR 105 0.840 21.614 0.998 -2.568 -99.200 -91.000 TYR 106 0.840 24.744 6.755 -1.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xywA7 VAL 121 HA -0.01 -0.00 0.20 -0.75 4.13 3.57 1xywA7 VAL 121 HB -0.00 -0.09 0.11 -0.04 2.12 2.10 1xywA7 VAL 121 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 1xywA7 VAL 121 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1xywA7 VAL 122 H -0.01 0.20 0.03 -0.55 8.24 7.91 1xywA7 VAL 122 HA -0.03 -0.13 0.29 -0.75 4.13 3.51 1xywA7 VAL 122 HB -0.01 0.05 0.19 -0.04 2.12 2.32 1xywA7 VAL 122 HG13 -0.00 0.00 -0.02 -0.04 0.97 0.91 1xywA7 VAL 122 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 1xywA7 GLY 123 H -0.06 0.39 0.52 -0.55 8.43 8.73 1xywA7 GLY 123 HA2 -0.03 0.18 0.67 -0.51 4.01 4.32 1xywA7 GLY 123 HA3 -0.05 0.10 0.28 -0.51 4.01 3.83 1xywA7 GLY 124 H -0.10 -0.03 -0.00 -0.55 8.43 7.76 1xywA7 GLY 124 HA2 -0.07 0.10 0.19 -0.51 4.01 3.71 1xywA7 GLY 124 HA3 -0.12 0.12 0.52 -0.51 4.01 4.02 1xywA7 LEU 125 H -0.28 0.12 0.13 -0.55 8.37 7.79 1xywA7 LEU 125 HA -1.11 0.24 0.80 -0.75 4.35 3.53 1xywA7 LEU 125 HB2 -0.59 -0.11 0.04 -0.04 1.64 0.95 1xywA7 LEU 125 HB3 -0.73 0.12 0.07 -0.04 1.64 1.06 1xywA7 LEU 125 HG -0.16 -0.29 0.13 -0.04 1.64 1.28 1xywA7 LEU 125 HD13 -0.60 0.05 0.00 -0.04 0.93 0.34 1xywA7 LEU 125 HD23 -0.25 0.02 0.13 -0.04 0.89 0.75 1xywA7 GLY 126 H -0.11 0.07 0.10 -0.55 8.43 7.95 1xywA7 GLY 126 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 1xywA7 GLY 126 HA3 0.04 0.22 0.53 -0.51 4.01 4.29 1xywA7 GLY 127 H 0.04 -0.12 -0.19 -0.55 8.43 7.61 1xywA7 GLY 127 HA2 0.12 0.04 0.23 -0.51 4.01 3.88 1xywA7 GLY 127 HA3 0.09 0.20 0.76 -0.51 4.01 4.55 1xywA7 TYR 128 H 0.29 -0.18 -0.06 -0.55 8.29 7.79 1xywA7 TYR 128 HA 0.04 0.10 0.53 -0.75 4.56 4.48 1xywA7 TYR 128 HB2 0.16 -0.12 -0.08 -0.04 3.06 2.98 1xywA7 TYR 128 HB3 0.18 0.15 -0.17 -0.04 2.98 3.10 1xywA7 TYR 128 HD2 0.11 0.00 -0.30 -0.04 7.15 6.92 1xywA7 TYR 128 HE2 0.08 0.06 -0.02 -0.04 6.85 6.93 1xywA7 MET 129 H -0.05 0.63 0.33 -0.55 8.47 8.83 1xywA7 MET 129 HA -0.00 0.09 0.61 -0.75 4.52 4.46 1xywA7 MET 129 HB2 -0.51 -0.03 0.03 -0.04 2.15 1.60 1xywA7 MET 129 HB3 -0.19 0.02 -0.08 -0.04 2.03 1.74 1xywA7 MET 129 HG2 -0.05 0.08 -0.00 -0.04 2.63 2.62 1xywA7 MET 129 HG3 -0.13 -0.03 0.09 -0.04 2.56 2.45 1xywA7 MET 129 HE3 -0.11 -0.03 -0.07 -0.04 2.10 1.85 1xywA7 LEU 130 H 0.01 0.22 0.15 -0.55 8.37 8.20 1xywA7 LEU 130 HA -0.13 0.11 0.89 -0.75 4.35 4.47 1xywA7 LEU 130 HB2 -0.41 -0.01 0.06 -0.04 1.64 1.24 1xywA7 LEU 130 HB3 -0.12 0.01 0.15 -0.04 1.64 1.64 1xywA7 LEU 130 HG -0.41 -0.01 -0.05 -0.04 1.64 1.13 1xywA7 LEU 130 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.60 1xywA7 LEU 130 HD23 -1.04 -0.01 -0.24 -0.04 0.89 -0.44 1xywA7 GLY 131 H 0.14 0.68 0.28 -0.55 8.43 8.98 1xywA7 GLY 131 HA2 0.17 0.02 0.35 -0.51 4.01 4.05 1xywA7 GLY 131 HA3 0.22 -0.02 0.33 -0.51 4.01 4.04 1xywA7 SER 132 H 0.07 0.06 0.13 -0.55 8.46 8.18 1xywA7 SER 132 HA 0.02 0.14 0.74 -0.75 4.49 4.64 1xywA7 SER 132 HB2 0.02 0.14 0.06 -0.04 3.95 4.14 1xywA7 SER 132 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 1xywA7 ALA 133 H 0.02 0.09 0.15 -0.55 8.40 8.11 1xywA7 ALA 133 HA 0.01 0.24 0.51 -0.75 4.34 4.36 1xywA7 ALA 133 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1xywA7 MET 134 H 0.02 0.75 0.36 -0.55 8.47 9.05 1xywA7 MET 134 HA 0.02 0.13 0.75 -0.75 4.52 4.66 1xywA7 MET 134 HB2 0.02 -0.14 0.10 -0.04 2.15 2.10 1xywA7 MET 134 HB3 0.02 0.06 -0.14 -0.04 2.03 1.93 1xywA7 MET 134 HG2 0.02 0.21 0.03 -0.04 2.63 2.85 1xywA7 MET 134 HG3 0.02 -0.15 -0.05 -0.04 2.56 2.34 1xywA7 MET 134 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 1xywA7 SER 135 H 0.02 0.12 0.12 -0.55 8.46 8.17 1xywA7 SER 135 HA 0.02 0.16 0.62 -0.75 4.49 4.54 1xywA7 SER 135 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 1xywA7 SER 135 HB3 0.02 0.08 0.02 -0.04 3.93 4.02 1xywA7 ARG 136 H 0.03 -0.12 -0.29 -0.55 8.46 7.53 1xywA7 ARG 136 HA 0.04 -0.04 0.28 -0.75 4.34 3.86 1xywA7 ARG 136 HB2 0.04 0.17 0.19 -0.04 1.90 2.26 1xywA7 ARG 136 HB3 0.08 0.07 0.11 -0.04 1.80 2.02 1xywA7 ARG 136 HG2 0.06 0.02 -0.02 -0.04 1.67 1.69 1xywA7 ARG 136 HG3 0.04 -0.08 -0.06 -0.04 1.67 1.53 1xywA7 ARG 136 HD2 0.03 0.00 -0.27 -0.04 3.22 2.93 1xywA7 ARG 136 HD3 0.02 0.03 -0.18 -0.04 3.22 3.04 1xywA7 PRO 137 HA 0.03 0.10 0.66 -0.51 4.44 4.72 1xywA7 PRO 137 HB2 0.02 0.01 -0.18 -0.04 2.28 2.09 1xywA7 PRO 137 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1xywA7 PRO 137 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 1xywA7 PRO 137 HG3 0.01 -0.01 0.01 -0.04 2.03 2.00 1xywA7 PRO 137 HD2 0.07 0.13 0.18 -0.04 3.68 4.02 1xywA7 PRO 137 HD3 0.03 0.06 0.07 -0.04 3.65 3.77 1xywA7 LEU 138 H 0.04 0.29 0.16 -0.55 8.37 8.31 1xywA7 LEU 138 HA 0.26 0.18 0.50 -0.75 4.35 4.54 1xywA7 LEU 138 HB2 0.07 0.03 0.03 -0.04 1.64 1.73 1xywA7 LEU 138 HB3 0.08 -0.05 -0.00 -0.04 1.64 1.62 1xywA7 LEU 138 HG 0.15 0.17 0.12 -0.04 1.64 2.04 1xywA7 LEU 138 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 1xywA7 LEU 138 HD23 0.31 -0.05 0.09 -0.04 0.89 1.20 1xywA7 ILE 139 H 0.04 0.33 0.14 -0.55 8.25 8.21 1xywA7 ILE 139 HA -0.28 0.12 0.73 -0.75 4.18 4.00 1xywA7 ILE 139 HB -0.47 0.01 -0.07 -0.04 1.89 1.32 1xywA7 ILE 139 HG12 -0.17 0.04 -0.12 -0.04 1.49 1.20 1xywA7 ILE 139 HG13 -0.07 -0.12 -0.70 -0.04 1.21 0.28 1xywA7 ILE 139 HG23 -0.62 0.06 0.01 -0.04 0.93 0.35 1xywA7 ILE 139 HD13 -0.08 0.01 -0.22 -0.04 0.88 0.55 1xywA7 HIS 140 H -0.90 0.20 0.14 -0.55 8.41 7.31 1xywA7 HIS 140 HA -0.42 0.14 0.78 -0.75 4.63 4.38 1xywA7 HIS 140 HB2 -0.17 -0.22 0.02 -0.04 3.26 2.86 1xywA7 HIS 140 HB3 -0.17 0.06 -0.02 -0.04 3.20 3.03 1xywA7 HIS 140 HD2 -0.13 0.04 -0.00 -0.04 6.97 6.83 1xywA7 HIS 140 HE1 -0.10 0.04 -0.05 -0.04 7.75 7.60 1xywA7 PHE 141 H 0.02 -0.09 0.08 -0.55 8.34 7.80 1xywA7 PHE 141 HA -0.01 0.24 0.81 -0.75 4.62 4.91 1xywA7 PHE 141 HB2 -0.02 -0.06 -0.04 -0.04 3.15 3.00 1xywA7 PHE 141 HB3 -0.06 0.06 -0.00 -0.04 3.06 3.02 1xywA7 PHE 141 HD2 -0.09 -0.03 -0.19 -0.04 7.28 6.93 1xywA7 PHE 141 HE2 -0.34 0.04 -0.03 -0.04 7.38 7.01 1xywA7 PHE 141 HZ -1.43 0.02 -0.08 -0.04 7.32 5.79 1xywA7 GLY 142 H 0.20 -0.02 0.08 -0.55 8.43 8.15 1xywA7 GLY 142 HA2 0.10 0.21 0.68 -0.51 4.01 4.50 1xywA7 GLY 142 HA3 0.15 0.06 0.31 -0.51 4.01 4.02 1xywA7 ASN 143 H 0.03 0.08 0.07 -0.55 8.53 8.16 1xywA7 ASN 143 HA -0.12 0.13 0.34 -0.75 4.76 4.35 1xywA7 ASN 143 HB2 -0.58 0.08 0.16 -0.04 2.88 2.50 1xywA7 ASN 143 HB3 -0.31 -0.00 0.20 -0.04 2.79 2.64 1xywA7 ASN 143 HD21 0.07 0.06 -0.05 -0.04 7.03 7.07 1xywA7 ASN 143 HD22 0.14 0.02 -0.03 -0.04 7.74 7.83 1xywA7 ASP 144 H -0.31 0.24 0.18 -0.55 8.40 7.96 1xywA7 ASP 144 HA -0.06 0.08 0.35 -0.75 4.63 4.25 1xywA7 ASP 144 HB2 -0.20 0.05 0.16 -0.04 2.71 2.68 1xywA7 ASP 144 HB3 -0.41 0.02 0.08 -0.04 2.70 2.35 1xywA7 TYR 145 H -0.65 0.16 -0.33 -0.55 8.29 6.92 1xywA7 TYR 145 HA 0.08 0.10 0.32 -0.75 4.56 4.30 1xywA7 TYR 145 HB2 0.06 0.12 0.20 -0.04 3.06 3.40 1xywA7 TYR 145 HB3 0.06 0.05 0.07 -0.04 2.98 3.12 1xywA7 TYR 145 HD2 0.04 0.11 0.07 -0.04 7.15 7.33 1xywA7 TYR 145 HE2 0.02 0.02 0.01 -0.04 6.85 6.86 1xywA7 GLU 146 H 0.21 0.35 -0.14 -0.55 8.60 8.48 1xywA7 GLU 146 HA 0.20 0.12 0.46 -0.75 4.29 4.33 1xywA7 GLU 146 HB2 0.27 -0.27 -0.01 -0.04 2.09 2.04 1xywA7 GLU 146 HB3 0.11 0.06 0.05 -0.04 1.99 2.18 1xywA7 GLU 146 HG2 0.19 0.18 0.10 -0.04 2.34 2.77 1xywA7 GLU 146 HG3 0.09 0.05 -0.03 -0.04 2.34 2.40 1xywA7 ASP 147 H 0.17 0.32 -0.41 -0.55 8.40 7.93 1xywA7 ASP 147 HA 0.38 0.10 0.49 -0.75 4.63 4.84 1xywA7 ASP 147 HB2 0.09 -0.06 -0.17 -0.04 2.71 2.53 1xywA7 ASP 147 HB3 0.08 0.10 0.11 -0.04 2.70 2.95 1xywA7 ARG 148 H 0.15 0.64 -0.08 -0.55 8.46 8.63 1xywA7 ARG 148 HA 0.09 0.06 0.53 -0.75 4.34 4.26 1xywA7 ARG 148 HB2 0.13 0.08 0.10 -0.04 1.90 2.17 1xywA7 ARG 148 HB3 0.07 0.00 0.03 -0.04 1.80 1.86 1xywA7 ARG 148 HG2 0.06 -0.01 0.03 -0.04 1.67 1.71 1xywA7 ARG 148 HG3 0.08 0.03 0.11 -0.04 1.67 1.85 1xywA7 ARG 148 HD2 0.08 -0.00 0.00 -0.04 3.22 3.26 1xywA7 ARG 148 HD3 0.08 -0.09 -0.05 -0.04 3.22 3.12 1xywA7 TYR 149 H 0.27 0.32 -0.13 -0.55 8.29 8.20 1xywA7 TYR 149 HA 0.05 0.05 0.28 -0.75 4.56 4.18 1xywA7 TYR 149 HB2 0.09 0.12 0.21 -0.04 3.06 3.43 1xywA7 TYR 149 HB3 0.08 0.08 0.14 -0.04 2.98 3.23 1xywA7 TYR 149 HD2 0.04 0.04 -0.12 -0.04 7.15 7.07 1xywA7 TYR 149 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 1xywA7 TYR 150 H 0.37 0.41 -0.44 -0.55 8.29 8.08 1xywA7 TYR 150 HA 0.09 0.03 0.56 -0.75 4.56 4.48 1xywA7 TYR 150 HB2 -0.01 -0.01 0.12 -0.04 3.06 3.12 1xywA7 TYR 150 HB3 0.27 0.11 0.23 -0.04 2.98 3.56 1xywA7 TYR 150 HD2 0.16 -0.01 0.05 -0.04 7.15 7.31 1xywA7 TYR 150 HE2 0.12 -0.01 -0.05 -0.04 6.85 6.86 1xywA7 ARG 151 H 0.12 0.67 0.14 -0.55 8.46 8.84 1xywA7 ARG 151 HA -0.40 0.04 0.30 -0.75 4.34 3.52 1xywA7 ARG 151 HB2 -0.06 -0.00 0.14 -0.04 1.90 1.94 1xywA7 ARG 151 HB3 0.07 0.05 0.20 -0.04 1.80 2.08 1xywA7 ARG 151 HG2 0.02 0.02 0.12 -0.04 1.67 1.80 1xywA7 ARG 151 HG3 -0.00 -0.01 -0.15 -0.04 1.67 1.47 1xywA7 ARG 151 HD2 0.08 -0.00 -0.13 -0.04 3.22 3.13 1xywA7 ARG 151 HD3 0.05 -0.06 -0.06 -0.04 3.22 3.11 1xywA7 GLU 152 H -0.11 0.63 -0.35 -0.55 8.60 8.22 1xywA7 GLU 152 HA 0.01 0.09 0.64 -0.75 4.29 4.28 1xywA7 GLU 152 HB2 -0.07 0.10 -0.06 -0.04 2.09 2.02 1xywA7 GLU 152 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 1xywA7 GLU 152 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.33 1xywA7 GLU 152 HG3 0.01 -0.03 0.00 -0.04 2.34 2.29 1xywA7 ASN 153 H -0.35 0.42 -0.18 -0.55 8.53 7.88 1xywA7 ASN 153 HA -0.19 0.15 0.91 -0.75 4.76 4.88 1xywA7 ASN 153 HB2 -0.20 0.20 0.19 -0.04 2.88 3.04 1xywA7 ASN 153 HB3 -0.17 -0.10 0.17 -0.04 2.79 2.65 1xywA7 ASN 153 HD21 -0.28 0.56 0.07 -0.04 7.03 7.34 1xywA7 ASN 153 HD22 -0.26 -0.09 -0.13 -0.04 7.74 7.22 1xywA7 MET 154 H -0.75 0.36 0.07 -0.55 8.47 7.61 1xywA7 MET 154 HA -1.61 -0.02 0.27 -0.75 4.52 2.40 1xywA7 MET 154 HB2 -0.48 0.02 0.08 -0.04 2.15 1.73 1xywA7 MET 154 HB3 -0.85 0.05 0.05 -0.04 2.03 1.24 1xywA7 MET 154 HG2 -0.60 0.04 0.09 -0.04 2.63 2.12 1xywA7 MET 154 HG3 -1.30 -0.07 -0.09 -0.04 2.56 1.05 1xywA7 MET 154 HE3 -0.15 -0.00 -0.00 -0.04 2.10 1.90 1xywA7 TYR 155 H -0.82 0.09 -0.84 -0.55 8.29 6.17 1xywA7 TYR 155 HA -0.11 0.10 0.30 -0.75 4.56 4.09 1xywA7 TYR 155 HB2 -0.11 0.02 0.01 -0.04 3.06 2.94 1xywA7 TYR 155 HB3 -0.06 -0.00 0.04 -0.04 2.98 2.91 1xywA7 TYR 155 HD2 -0.09 0.05 -0.06 -0.04 7.15 7.01 1xywA7 TYR 155 HE2 -0.07 0.03 0.02 -0.04 6.85 6.79 1xywA7 ARG 156 H -0.25 0.35 -0.14 -0.55 8.46 7.88 1xywA7 ARG 156 HA 0.15 0.07 0.53 -0.75 4.34 4.34 1xywA7 ARG 156 HB2 0.47 -0.04 0.09 -0.04 1.90 2.37 1xywA7 ARG 156 HB3 0.21 -0.04 0.08 -0.04 1.80 2.01 1xywA7 ARG 156 HG2 -0.50 0.15 0.01 -0.04 1.67 1.29 1xywA7 ARG 156 HG3 0.05 -0.11 -0.12 -0.04 1.67 1.45 1xywA7 ARG 156 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 1xywA7 ARG 156 HD3 0.37 -0.08 0.02 -0.04 3.22 3.49 1xywA7 TYR 157 H -0.23 0.45 -0.44 -0.55 8.29 7.52 1xywA7 TYR 157 HA -0.01 0.01 0.52 -0.75 4.56 4.33 1xywA7 TYR 157 HB2 -0.10 0.20 0.09 -0.04 3.06 3.22 1xywA7 TYR 157 HB3 -0.08 -0.05 0.08 -0.04 2.98 2.88 1xywA7 TYR 157 HD2 -0.17 0.06 -0.16 -0.04 7.15 6.84 1xywA7 TYR 157 HE2 -0.20 -0.05 -0.09 -0.04 6.85 6.48 1xywA7 PRO 158 HA -0.29 0.08 0.34 -0.51 4.44 4.07 1xywA7 PRO 158 HB2 -0.18 0.04 0.06 -0.04 2.28 2.16 1xywA7 PRO 158 HB3 -0.76 0.03 0.07 -0.04 2.02 1.31 1xywA7 PRO 158 HG2 -0.12 0.03 -0.01 -0.04 2.03 1.89 1xywA7 PRO 158 HG3 -0.21 -0.03 -0.00 -0.04 2.03 1.75 1xywA7 PRO 158 HD2 -0.07 0.02 0.17 -0.04 3.68 3.76 1xywA7 PRO 158 HD3 -0.42 0.15 0.17 -0.04 3.65 3.50 1xywA7 ASN 159 H -0.03 0.03 0.17 -0.55 8.53 8.15 1xywA7 ASN 159 HA 0.01 0.21 0.72 -0.75 4.76 4.94 1xywA7 ASN 159 HB2 0.02 0.10 0.21 -0.04 2.88 3.17 1xywA7 ASN 159 HB3 0.03 0.12 -0.00 -0.04 2.79 2.89 1xywA7 ASN 159 HD21 0.03 0.06 -0.01 -0.04 7.03 7.06 1xywA7 ASN 159 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 1xywA7 GLN 160 H -0.03 0.03 0.05 -0.55 8.47 7.97 1xywA7 GLN 160 HA 0.01 0.33 0.54 -0.75 4.36 4.49 1xywA7 GLN 160 HB2 -0.05 -0.05 -0.15 -0.04 2.15 1.86 1xywA7 GLN 160 HB3 0.00 0.20 -0.48 -0.04 2.02 1.70 1xywA7 GLN 160 HG2 -0.02 0.12 -0.20 -0.04 2.40 2.26 1xywA7 GLN 160 HG3 -0.00 -0.07 -0.42 -0.04 2.39 1.85 1xywA7 GLN 160 HE21 -0.06 -0.01 -0.18 -0.04 6.97 6.68 1xywA7 GLN 160 HE22 0.01 0.07 -0.08 -0.04 7.69 7.64 1xywA7 VAL 161 H 0.06 0.22 0.05 -0.55 8.24 8.02 1xywA7 VAL 161 HA 0.08 0.14 0.67 -0.75 4.13 4.27 1xywA7 VAL 161 HB 0.12 0.04 -0.09 -0.04 2.12 2.14 1xywA7 VAL 161 HG13 0.01 0.02 -0.28 -0.04 0.97 0.68 1xywA7 VAL 161 HG23 0.08 -0.00 -0.11 -0.04 0.95 0.88 1xywA7 TYR 162 H 0.28 0.21 0.11 -0.55 8.29 8.34 1xywA7 TYR 162 HA 0.22 0.14 0.73 -0.75 4.56 4.90 1xywA7 TYR 162 HB2 0.13 0.01 0.04 -0.04 3.06 3.19 1xywA7 TYR 162 HB3 0.15 -0.00 -0.14 -0.04 2.98 2.94 1xywA7 TYR 162 HD2 0.13 0.03 -0.16 -0.04 7.15 7.11 1xywA7 TYR 162 HE2 0.08 0.06 -0.08 -0.04 6.85 6.87 1xywA7 TYR 163 H 0.29 0.73 0.16 -0.55 8.29 8.93 1xywA7 TYR 163 HA 0.42 0.13 0.67 -0.75 4.56 5.02 1xywA7 TYR 163 HB2 0.39 -0.05 0.07 -0.04 3.06 3.43 1xywA7 TYR 163 HB3 0.29 -0.00 -0.55 -0.04 2.98 2.68 1xywA7 TYR 163 HD2 0.26 0.06 -0.15 -0.04 7.15 7.28 1xywA7 TYR 163 HE2 0.01 -0.06 -0.12 -0.04 6.85 6.64 1xywA7 ARG 164 H 0.38 0.14 0.13 -0.55 8.46 8.56 1xywA7 ARG 164 HA -0.22 0.12 0.93 -0.75 4.34 4.41 1xywA7 ARG 164 HB2 0.13 -0.05 0.06 -0.04 1.90 1.99 1xywA7 ARG 164 HB3 -0.07 0.12 -0.05 -0.04 1.80 1.76 1xywA7 ARG 164 HG2 -0.29 0.04 -0.00 -0.04 1.67 1.38 1xywA7 ARG 164 HG3 -0.50 0.02 0.02 -0.04 1.67 1.17 1xywA7 ARG 164 HD2 -1.06 0.08 -0.05 -0.04 3.22 2.15 1xywA7 ARG 164 HD3 -1.71 -0.12 -0.14 -0.04 3.22 1.21 1xywA7 PRO 165 HA 0.02 0.07 0.30 -0.51 4.44 4.32 1xywA7 PRO 165 HB2 0.01 -0.11 -0.08 -0.04 2.28 2.06 1xywA7 PRO 165 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1xywA7 PRO 165 HG2 -0.04 0.09 0.02 -0.04 2.03 2.06 1xywA7 PRO 165 HG3 -0.05 0.09 0.07 -0.04 2.03 2.10 1xywA7 PRO 165 HD2 -0.08 0.13 0.13 -0.04 3.68 3.82 1xywA7 PRO 165 HD3 -0.12 0.16 0.24 -0.04 3.65 3.90 1xywA7 VAL 166 H 0.04 0.16 0.14 -0.55 8.24 8.03 1xywA7 VAL 166 HA 0.22 0.07 0.36 -0.75 4.13 4.03 1xywA7 VAL 166 HB -0.11 0.05 0.01 -0.04 2.12 2.04 1xywA7 VAL 166 HG13 -0.33 0.02 -0.06 -0.04 0.97 0.56 1xywA7 VAL 166 HG23 -0.36 -0.00 -0.00 -0.04 0.95 0.54 1xywA7 ASP 167 H 0.04 0.03 -0.26 -0.55 8.40 7.66 1xywA7 ASP 167 HA 0.05 0.12 0.28 -0.75 4.63 4.32 1xywA7 ASP 167 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 1xywA7 ASP 167 HB3 0.00 0.01 -0.06 -0.04 2.70 2.61 1xywA7 GLN 168 H 0.03 0.27 -0.94 -0.55 8.47 7.28 1xywA7 GLN 168 HA -0.15 0.15 0.76 -0.75 4.36 4.37 1xywA7 GLN 168 HB2 -0.62 0.05 -0.08 -0.04 2.15 1.46 1xywA7 GLN 168 HB3 -0.37 -0.04 0.10 -0.04 2.02 1.67 1xywA7 GLN 168 HG2 -0.08 0.01 -0.18 -0.04 2.40 2.11 1xywA7 GLN 168 HG3 -0.17 -0.05 -0.05 -0.04 2.39 2.08 1xywA7 GLN 168 HE21 -0.04 -0.16 -0.32 -0.04 6.97 6.41 1xywA7 GLN 168 HE22 -0.04 0.03 -0.14 -0.04 7.69 7.50 1xywA7 TYR 169 H 0.08 0.64 0.05 -0.55 8.29 8.52 1xywA7 TYR 169 HA 0.04 0.09 0.83 -0.75 4.56 4.76 1xywA7 TYR 169 HB2 0.11 0.08 -0.05 -0.04 3.06 3.15 1xywA7 TYR 169 HB3 0.10 -0.18 -0.06 -0.04 2.98 2.79 1xywA7 TYR 169 HD2 0.10 -0.01 -0.11 -0.04 7.15 7.10 1xywA7 TYR 169 HE2 0.14 0.08 -0.13 -0.04 6.85 6.89 1xywA7 ASN 170 H 0.16 0.07 0.17 -0.55 8.53 8.39 1xywA7 ASN 170 HA 0.04 0.24 0.83 -0.75 4.76 5.11 1xywA7 ASN 170 HB2 0.04 -0.04 -0.06 -0.04 2.88 2.78 1xywA7 ASN 170 HB3 0.04 0.06 0.10 -0.04 2.79 2.95 1xywA7 ASN 170 HD21 0.07 -0.08 0.07 -0.04 7.03 7.05 1xywA7 ASN 170 HD22 0.05 0.07 0.03 -0.04 7.74 7.84 1xywA7 ASN 171 H 0.13 0.09 0.10 -0.55 8.53 8.30 1xywA7 ASN 171 HA 0.03 0.20 0.85 -0.75 4.76 5.08 1xywA7 ASN 171 HB2 -0.03 -0.17 -0.10 -0.04 2.88 2.53 1xywA7 ASN 171 HB3 0.00 0.15 -0.06 -0.04 2.79 2.84 1xywA7 ASN 171 HD21 -0.03 -0.00 -0.06 -0.04 7.03 6.90 1xywA7 ASN 171 HD22 0.02 0.09 -0.01 -0.04 7.74 7.80 1xywA7 GLN 172 H -0.03 0.31 0.17 -0.55 8.47 8.38 1xywA7 GLN 172 HA -0.41 0.11 0.40 -0.75 4.36 3.70 1xywA7 GLN 172 HB2 -0.30 0.12 0.13 -0.04 2.15 2.06 1xywA7 GLN 172 HB3 -0.16 0.03 0.13 -0.04 2.02 1.97 1xywA7 GLN 172 HG2 -0.27 -0.16 -0.03 -0.04 2.40 1.90 1xywA7 GLN 172 HG3 -0.77 0.06 0.04 -0.04 2.39 1.68 1xywA7 GLN 172 HE21 -0.16 -0.09 -0.15 -0.04 6.97 6.52 1xywA7 GLN 172 HE22 -0.09 0.07 -0.04 -0.04 7.69 7.58 1xywA7 ASN 173 H -0.14 0.18 -0.17 -0.55 8.53 7.86 1xywA7 ASN 173 HA -0.31 0.08 0.21 -0.75 4.76 3.99 1xywA7 ASN 173 HB2 -0.14 -0.02 0.09 -0.04 2.88 2.76 1xywA7 ASN 173 HB3 -0.24 0.08 -0.05 -0.04 2.79 2.55 1xywA7 ASN 173 HD21 -0.11 -0.04 0.02 -0.04 7.03 6.86 1xywA7 ASN 173 HD22 -0.09 0.05 0.01 -0.04 7.74 7.67 1xywA7 THR 174 H -0.18 0.09 -0.98 -0.55 8.28 6.66 1xywA7 THR 174 HA -0.14 0.16 0.78 -0.75 4.39 4.43 1xywA7 THR 174 HB -0.02 -0.07 0.02 -0.04 4.32 4.22 1xywA7 THR 174 HG23 0.21 0.02 -0.05 -0.04 1.22 1.36 1xywA7 PHE 175 H -0.23 0.21 0.07 -0.55 8.34 7.83 1xywA7 PHE 175 HA -0.89 0.11 0.66 -0.75 4.62 3.75 1xywA7 PHE 175 HB2 -1.05 0.06 0.05 -0.04 3.15 2.17 1xywA7 PHE 175 HB3 -0.63 -0.01 0.26 -0.04 3.06 2.64 1xywA7 PHE 175 HD2 -0.60 -0.02 0.02 -0.04 7.28 6.65 1xywA7 PHE 175 HE2 -0.42 0.01 -0.18 -0.04 7.38 6.75 1xywA7 PHE 175 HZ -0.37 0.04 -0.05 -0.04 7.32 6.90 1xywA7 VAL 176 H -0.64 0.69 0.12 -0.55 8.24 7.86 1xywA7 VAL 176 HA -1.29 0.03 0.21 -0.75 4.13 2.32 1xywA7 VAL 176 HB -0.27 0.02 0.06 -0.04 2.12 1.88 1xywA7 VAL 176 HG13 -0.16 0.02 -0.08 -0.04 0.97 0.71 1xywA7 VAL 176 HG23 -0.30 0.01 -0.01 -0.04 0.95 0.61 1xywA7 HIS 177 H -0.15 0.21 -0.35 -0.55 8.41 7.58 1xywA7 HIS 177 HA -0.15 0.02 0.33 -0.75 4.63 4.08 1xywA7 HIS 177 HB2 -0.10 0.08 0.10 -0.04 3.26 3.30 1xywA7 HIS 177 HB3 -0.07 -0.00 0.05 -0.04 3.20 3.13 1xywA7 HIS 177 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.91 1xywA7 HIS 177 HE1 -0.09 -0.04 0.01 -0.04 7.75 7.60 1xywA7 ASP 178 H -0.13 0.30 -0.64 -0.55 8.40 7.39 1xywA7 ASP 178 HA 0.07 0.04 0.44 -0.75 4.63 4.43 1xywA7 ASP 178 HB2 0.11 0.18 0.19 -0.04 2.71 3.16 1xywA7 ASP 178 HB3 0.06 0.06 0.27 -0.04 2.70 3.05 1xywA7 CYS 179 H -0.23 0.70 0.11 -0.55 8.50 8.53 1xywA7 CYS 179 HA 0.22 0.13 0.44 -0.75 4.58 4.62 1xywA7 CYS 179 HB2 -0.32 -0.01 0.04 -0.04 2.97 2.64 1xywA7 CYS 179 HB3 -0.62 0.04 0.13 -0.04 2.97 2.48 1xywA7 VAL 180 H -0.16 0.70 -0.14 -0.55 8.24 8.09 1xywA7 VAL 180 HA -0.04 -0.03 0.50 -0.75 4.13 3.81 1xywA7 VAL 180 HB -0.11 0.11 0.09 -0.04 2.12 2.17 1xywA7 VAL 180 HG13 -0.10 -0.02 -0.06 -0.04 0.97 0.76 1xywA7 VAL 180 HG23 -0.13 -0.03 -0.12 -0.04 0.95 0.62 1xywA7 ASN 181 H -0.03 0.45 -0.16 -0.55 8.53 8.24 1xywA7 ASN 181 HA -0.02 -0.07 0.27 -0.75 4.76 4.19 1xywA7 ASN 181 HB2 0.02 0.23 0.30 -0.04 2.88 3.38 1xywA7 ASN 181 HB3 0.03 -0.02 -0.03 -0.04 2.79 2.73 1xywA7 ASN 181 HD21 -0.07 0.20 0.16 -0.04 7.03 7.28 1xywA7 ASN 181 HD22 -0.07 -0.06 0.04 -0.04 7.74 7.61 1xywA7 ILE 182 H 0.09 0.74 -0.04 -0.55 8.25 8.49 1xywA7 ILE 182 HA 0.01 0.00 0.67 -0.75 4.18 4.11 1xywA7 ILE 182 HB 0.22 0.21 0.16 -0.04 1.89 2.45 1xywA7 ILE 182 HG12 0.24 0.13 0.03 -0.04 1.49 1.85 1xywA7 ILE 182 HG13 0.19 -0.03 -0.02 -0.04 1.21 1.30 1xywA7 ILE 182 HG23 -0.10 -0.04 -0.14 -0.04 0.93 0.60 1xywA7 ILE 182 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.74 1xywA7 THR 183 H 0.11 0.64 -0.02 -0.55 8.28 8.46 1xywA7 THR 183 HA 0.24 -0.08 0.47 -0.75 4.39 4.26 1xywA7 THR 183 HB 0.05 0.07 0.29 -0.04 4.32 4.69 1xywA7 THR 183 HG23 0.03 -0.00 0.01 -0.04 1.22 1.21 1xywA7 VAL 184 H 0.02 0.48 0.06 -0.55 8.24 8.25 1xywA7 VAL 184 HA 0.04 0.04 0.30 -0.75 4.13 3.76 1xywA7 VAL 184 HB -0.02 -0.06 0.06 -0.04 2.12 2.06 1xywA7 VAL 184 HG13 -0.08 0.01 0.01 -0.04 0.97 0.87 1xywA7 VAL 184 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95 1xywA7 LYS 185 H 0.04 0.46 -0.18 -0.55 8.42 8.19 1xywA7 LYS 185 HA 0.06 -0.06 0.33 -0.75 4.32 3.90 1xywA7 LYS 185 HB2 0.02 0.06 0.20 -0.04 1.87 2.10 1xywA7 LYS 185 HB3 0.00 0.08 0.25 -0.04 1.79 2.08 1xywA7 LYS 185 HG2 -0.01 -0.00 -0.14 -0.04 1.46 1.26 1xywA7 LYS 185 HG3 0.01 -0.08 0.06 -0.04 1.46 1.41 1xywA7 LYS 185 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1xywA7 LYS 185 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1xywA7 LYS 185 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xywA7 LYS 185 HE3 -0.02 0.06 -0.00 -0.04 2.99 2.98 1xywA7 GLN 186 H 0.04 0.85 -0.01 -0.55 8.47 8.80 1xywA7 GLN 186 HA -0.02 -0.02 0.45 -0.75 4.36 4.02 1xywA7 GLN 186 HB2 0.11 0.13 0.10 -0.04 2.15 2.45 1xywA7 GLN 186 HB3 -0.08 -0.06 0.03 -0.04 2.02 1.87 1xywA7 GLN 186 HG2 -0.18 0.20 0.08 -0.04 2.40 2.46 1xywA7 GLN 186 HG3 -0.64 -0.11 -0.01 -0.04 2.39 1.59 1xywA7 GLN 186 HE21 -0.25 0.06 -0.09 -0.04 6.97 6.65 1xywA7 GLN 186 HE22 -0.17 0.01 -0.11 -0.04 7.69 7.38 1xywA7 HIS 187 H 0.22 0.45 -0.43 -0.55 8.41 8.11 1xywA7 HIS 187 HA 0.15 0.05 0.61 -0.75 4.63 4.68 1xywA7 HIS 187 HB2 0.11 0.14 0.09 -0.04 3.26 3.57 1xywA7 HIS 187 HB3 0.12 -0.04 0.04 -0.04 3.20 3.28 1xywA7 HIS 187 HD2 0.16 -0.03 -0.07 -0.04 6.97 6.99 1xywA7 HIS 187 HE1 0.13 0.18 -0.35 -0.04 7.75 7.66 1xywA7 THR 188 H 0.16 0.42 -0.18 -0.55 8.28 8.13 1xywA7 THR 188 HA 0.30 0.05 0.81 -0.75 4.39 4.80 1xywA7 THR 188 HB 0.12 0.09 0.18 -0.04 4.32 4.66 1xywA7 THR 188 HG23 0.15 -0.04 -0.01 -0.04 1.22 1.29 1xywA7 VAL 189 H 0.05 0.73 0.18 -0.55 8.24 8.65 1xywA7 VAL 189 HA -0.01 0.01 0.32 -0.75 4.13 3.70 1xywA7 VAL 189 HB -0.02 -0.00 0.18 -0.04 2.12 2.24 1xywA7 VAL 189 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1xywA7 VAL 189 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1xywA7 THR 190 H -0.02 0.37 -0.82 -0.55 8.28 7.25 1xywA7 THR 190 HA -0.03 0.14 0.71 -0.75 4.39 4.46 1xywA7 THR 190 HB -0.01 0.12 -0.28 -0.04 4.32 4.11 1xywA7 THR 190 HG23 -0.07 -0.02 -0.15 -0.04 1.22 0.94 1xywA7 THR 191 H -0.06 0.32 0.02 -0.55 8.28 8.01 1xywA7 THR 191 HA -0.10 0.06 0.45 -0.75 4.39 4.05 1xywA7 THR 191 HB -0.46 0.02 -0.17 -0.04 4.32 3.67 1xywA7 THR 191 HG23 -0.18 -0.00 0.05 -0.04 1.22 1.04 1xywA7 THR 192 H -0.09 0.27 -0.17 -0.55 8.28 7.73 1xywA7 THR 192 HA -0.10 0.29 0.41 -0.75 4.39 4.23 1xywA7 THR 192 HB -0.07 0.07 0.12 -0.04 4.32 4.41 1xywA7 THR 192 HG23 -0.03 -0.03 -0.27 -0.04 1.22 0.85 1xywA7 THR 193 H -0.06 0.36 -0.70 -0.55 8.28 7.34 1xywA7 THR 193 HA -0.03 0.13 0.79 -0.75 4.39 4.52 1xywA7 THR 193 HB -0.03 0.02 0.00 -0.04 4.32 4.27 1xywA7 THR 193 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 1xywA7 LYS 194 H -0.06 0.35 0.01 -0.55 8.42 8.16 1xywA7 LYS 194 HA -0.03 0.12 0.69 -0.75 4.32 4.35 1xywA7 LYS 194 HB2 -0.06 0.01 0.18 -0.04 1.87 1.96 1xywA7 LYS 194 HB3 -0.03 -0.02 0.16 -0.04 1.79 1.85 1xywA7 LYS 194 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.38 1xywA7 LYS 194 HG3 -0.04 0.12 0.03 -0.04 1.46 1.53 1xywA7 LYS 194 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1xywA7 LYS 194 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1xywA7 LYS 194 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1xywA7 LYS 194 HE3 -0.02 -0.01 -0.11 -0.04 2.99 2.81 1xywA7 GLY 195 H -0.06 0.12 -0.25 -0.55 8.43 7.70 1xywA7 GLY 195 HA2 -0.04 0.01 0.21 -0.51 4.01 3.68 1xywA7 GLY 195 HA3 -0.04 0.10 0.65 -0.51 4.01 4.22 1xywA7 GLU 196 H -0.11 0.37 0.09 -0.55 8.60 8.42 1xywA7 GLU 196 HA -0.10 0.17 0.79 -0.75 4.29 4.40 1xywA7 GLU 196 HB2 -0.15 0.00 0.04 -0.04 2.09 1.94 1xywA7 GLU 196 HB3 -0.20 -0.04 0.10 -0.04 1.99 1.81 1xywA7 GLU 196 HG2 -0.05 0.05 -0.35 -0.04 2.34 1.95 1xywA7 GLU 196 HG3 -0.04 -0.00 -0.04 -0.04 2.34 2.21 1xywA7 ASN 197 H -0.24 0.35 0.21 -0.55 8.53 8.31 1xywA7 ASN 197 HA -0.41 0.05 0.53 -0.75 4.76 4.18 1xywA7 ASN 197 HB2 -0.07 0.01 0.06 -0.04 2.88 2.84 1xywA7 ASN 197 HB3 -0.11 0.13 -0.12 -0.04 2.79 2.65 1xywA7 ASN 197 HD21 -0.07 0.09 -0.44 -0.04 7.03 6.56 1xywA7 ASN 197 HD22 -0.05 0.04 -0.11 -0.04 7.74 7.58 1xywA7 PHE 198 H -0.03 0.17 0.17 -0.55 8.34 8.10 1xywA7 PHE 198 HA 0.06 0.19 0.83 -0.75 4.62 4.95 1xywA7 PHE 198 HB2 0.04 0.01 -0.01 -0.04 3.15 3.14 1xywA7 PHE 198 HB3 0.07 -0.11 0.12 -0.04 3.06 3.10 1xywA7 PHE 198 HD2 0.08 -0.01 -0.05 -0.04 7.28 7.26 1xywA7 PHE 198 HE2 0.09 0.12 -0.05 -0.04 7.38 7.50 1xywA7 PHE 198 HZ 0.10 0.19 0.03 -0.04 7.32 7.59 1xywA7 THR 199 H 0.21 0.11 0.22 -0.55 8.28 8.27 1xywA7 THR 199 HA 0.08 0.28 0.86 -0.75 4.39 4.86 1xywA7 THR 199 HB 0.05 -0.10 0.15 -0.04 4.32 4.38 1xywA7 THR 199 HG23 0.07 0.06 -0.11 -0.04 1.22 1.20 1xywA7 GLU 200 H 0.03 0.29 0.17 -0.55 8.60 8.54 1xywA7 GLU 200 HA 0.00 0.11 0.43 -0.75 4.29 4.08 1xywA7 GLU 200 HB2 0.01 0.06 0.18 -0.04 2.09 2.30 1xywA7 GLU 200 HB3 -0.01 0.02 0.11 -0.04 1.99 2.08 1xywA7 GLU 200 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 1xywA7 GLU 200 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.36 1xywA7 THR 201 H 0.01 0.09 -0.20 -0.55 8.28 7.62 1xywA7 THR 201 HA -0.06 0.11 0.40 -0.75 4.39 4.08 1xywA7 THR 201 HB 0.02 -0.07 0.04 -0.04 4.32 4.28 1xywA7 THR 201 HG23 -0.07 0.03 -0.15 -0.04 1.22 0.99 1xywA7 ASP 202 H 0.03 0.20 -0.41 -0.55 8.40 7.68 1xywA7 ASP 202 HA 0.01 0.14 0.49 -0.75 4.63 4.51 1xywA7 ASP 202 HB2 0.15 -0.02 0.11 -0.04 2.71 2.90 1xywA7 ASP 202 HB3 0.08 -0.02 0.22 -0.04 2.70 2.94 1xywA7 ILE 203 H -0.04 0.54 0.10 -0.55 8.25 8.31 1xywA7 ILE 203 HA -0.17 0.06 0.48 -0.75 4.18 3.79 1xywA7 ILE 203 HB -0.03 0.02 0.16 -0.04 1.89 2.00 1xywA7 ILE 203 HG12 0.04 0.01 -0.05 -0.04 1.49 1.45 1xywA7 ILE 203 HG13 0.03 -0.00 -0.10 -0.04 1.21 1.09 1xywA7 ILE 203 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.75 1xywA7 ILE 203 HD13 0.02 0.01 -0.05 -0.04 0.88 0.81 1xywA7 LYS 204 H -0.09 0.44 -0.38 -0.55 8.42 7.83 1xywA7 LYS 204 HA -0.11 0.00 0.34 -0.75 4.32 3.80 1xywA7 LYS 204 HB2 -0.11 0.12 0.14 -0.04 1.87 1.98 1xywA7 LYS 204 HB3 -0.11 -0.02 -0.07 -0.04 1.79 1.55 1xywA7 LYS 204 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.33 1xywA7 LYS 204 HG3 -0.06 0.05 0.03 -0.04 1.46 1.44 1xywA7 LYS 204 HD2 -0.04 -0.04 -0.07 -0.04 1.69 1.49 1xywA7 LYS 204 HD3 -0.06 -0.05 -0.09 -0.04 1.68 1.44 1xywA7 LYS 204 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 1xywA7 LYS 204 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1xywA7 MET 205 H -0.20 0.42 -0.12 -0.55 8.47 8.02 1xywA7 MET 205 HA -0.52 -0.01 0.48 -0.75 4.52 3.71 1xywA7 MET 205 HB2 -0.15 0.11 0.21 -0.04 2.15 2.28 1xywA7 MET 205 HB3 -0.04 -0.01 0.02 -0.04 2.03 1.96 1xywA7 MET 205 HG2 -0.36 0.02 0.10 -0.04 2.63 2.35 1xywA7 MET 205 HG3 -0.08 -0.01 0.02 -0.04 2.56 2.44 1xywA7 MET 205 HE3 -0.31 -0.03 -0.03 -0.04 2.10 1.69 1xywA7 MET 206 H -0.40 0.66 -0.12 -0.55 8.47 8.06 1xywA7 MET 206 HA -0.46 0.04 0.35 -0.75 4.52 3.70 1xywA7 MET 206 HB2 -0.77 0.07 0.08 -0.04 2.15 1.49 1xywA7 MET 206 HB3 -0.31 0.02 0.16 -0.04 2.03 1.86 1xywA7 MET 206 HG2 -0.20 -0.08 -0.11 -0.04 2.63 2.19 1xywA7 MET 206 HG3 -0.37 0.02 0.06 -0.04 2.56 2.23 1xywA7 MET 206 HE3 -0.22 -0.00 -0.04 -0.04 2.10 1.79 1xywA7 GLU 207 H -0.18 0.77 -0.02 -0.55 8.60 8.63 1xywA7 GLU 207 HA -0.11 -0.06 0.31 -0.75 4.29 3.68 1xywA7 GLU 207 HB2 -0.11 0.16 0.14 -0.04 2.09 2.24 1xywA7 GLU 207 HB3 -0.10 -0.06 -0.03 -0.04 1.99 1.75 1xywA7 GLU 207 HG2 -0.10 -0.08 0.01 -0.04 2.34 2.13 1xywA7 GLU 207 HG3 -0.10 0.13 0.00 -0.04 2.34 2.32 1xywA7 ARG 208 H -0.10 0.47 -0.38 -0.55 8.46 7.90 1xywA7 ARG 208 HA -0.06 -0.02 0.39 -0.75 4.34 3.90 1xywA7 ARG 208 HB2 0.01 0.16 0.15 -0.04 1.90 2.18 1xywA7 ARG 208 HB3 0.05 0.06 0.05 -0.04 1.80 1.92 1xywA7 ARG 208 HG2 0.05 0.00 -0.02 -0.04 1.67 1.66 1xywA7 ARG 208 HG3 -0.07 -0.05 0.00 -0.04 1.67 1.51 1xywA7 ARG 208 HD2 -0.02 0.03 0.00 -0.04 3.22 3.19 1xywA7 ARG 208 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 1xywA7 VAL 209 H -0.04 0.45 -0.06 -0.55 8.24 8.04 1xywA7 VAL 209 HA 0.02 0.01 0.53 -0.75 4.13 3.93 1xywA7 VAL 209 HB 0.21 0.03 0.11 -0.04 2.12 2.43 1xywA7 VAL 209 HG13 0.06 0.05 -0.02 -0.04 0.97 1.02 1xywA7 VAL 209 HG23 0.14 -0.01 0.00 -0.04 0.95 1.04 1xywA7 VAL 210 H -0.06 0.69 -0.10 -0.55 8.24 8.23 1xywA7 VAL 210 HA -0.03 0.02 0.22 -0.75 4.13 3.59 1xywA7 VAL 210 HB -0.08 0.02 0.06 -0.04 2.12 2.09 1xywA7 VAL 210 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 1xywA7 VAL 210 HG23 -0.07 0.04 -0.03 -0.04 0.95 0.85 1xywA7 GLU 211 H -0.07 0.75 -0.16 -0.55 8.60 8.57 1xywA7 GLU 211 HA -0.10 -0.06 0.39 -0.75 4.29 3.76 1xywA7 GLU 211 HB2 -0.08 0.00 0.09 -0.04 2.09 2.06 1xywA7 GLU 211 HB3 -0.06 0.22 0.16 -0.04 1.99 2.26 1xywA7 GLU 211 HG2 -0.05 0.00 -0.30 -0.04 2.34 1.95 1xywA7 GLU 211 HG3 -0.07 -0.11 -0.03 -0.04 2.34 2.10 1xywA7 GLN 212 H -0.04 0.44 -0.24 -0.55 8.47 8.08 1xywA7 GLN 212 HA -0.02 -0.02 0.33 -0.75 4.36 3.89 1xywA7 GLN 212 HB2 -0.01 0.16 0.20 -0.04 2.15 2.46 1xywA7 GLN 212 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.97 1xywA7 GLN 212 HG2 -0.05 0.16 0.13 -0.04 2.40 2.60 1xywA7 GLN 212 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.31 1xywA7 GLN 212 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.85 1xywA7 GLN 212 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.57 1xywA7 MET 213 H -0.01 0.67 -0.05 -0.55 8.47 8.54 1xywA7 MET 213 HA 0.01 -0.01 0.36 -0.75 4.52 4.12 1xywA7 MET 213 HB2 -0.00 0.07 0.01 -0.04 2.15 2.19 1xywA7 MET 213 HB3 0.01 -0.02 -0.13 -0.04 2.03 1.84 1xywA7 MET 213 HG2 0.02 -0.10 -0.02 -0.04 2.63 2.49 1xywA7 MET 213 HG3 0.02 0.22 -0.01 -0.04 2.56 2.75 1xywA7 MET 213 HE3 -0.00 0.00 -0.29 -0.04 2.10 1.77 1xywA7 CYS 214 H -0.02 0.76 -0.15 -0.55 8.50 8.54 1xywA7 CYS 214 HA 0.02 -0.03 0.39 -0.75 4.58 4.21 1xywA7 CYS 214 HB2 -0.12 0.19 0.19 -0.04 2.97 3.19 1xywA7 CYS 214 HB3 -0.24 -0.13 -0.02 -0.04 2.97 2.54 1xywA7 ILE 215 H 0.01 0.68 -0.11 -0.55 8.25 8.28 1xywA7 ILE 215 HA 0.14 -0.08 0.40 -0.75 4.18 3.88 1xywA7 ILE 215 HB 0.00 0.18 0.19 -0.04 1.89 2.23 1xywA7 ILE 215 HG12 -0.04 -0.12 0.03 -0.04 1.49 1.32 1xywA7 ILE 215 HG13 -0.04 0.09 0.10 -0.04 1.21 1.32 1xywA7 ILE 215 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 1xywA7 ILE 215 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 1xywA7 THR 216 H 0.03 0.65 -0.09 -0.55 8.28 8.31 1xywA7 THR 216 HA 0.03 -0.01 0.43 -0.75 4.39 4.08 1xywA7 THR 216 HB 0.02 0.09 0.13 -0.04 4.32 4.51 1xywA7 THR 216 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.12 1xywA7 GLN 217 H 0.01 0.60 -0.12 -0.55 8.47 8.41 1xywA7 GLN 217 HA 0.01 0.06 0.68 -0.75 4.36 4.36 1xywA7 GLN 217 HB2 -0.04 0.16 0.15 -0.04 2.15 2.37 1xywA7 GLN 217 HB3 -0.12 -0.04 -0.03 -0.04 2.02 1.80 1xywA7 GLN 217 HG2 0.05 0.07 0.05 -0.04 2.40 2.53 1xywA7 GLN 217 HG3 0.13 -0.07 0.07 -0.04 2.39 2.48 1xywA7 GLN 217 HE21 0.22 0.01 -0.07 -0.04 6.97 7.09 1xywA7 GLN 217 HE22 0.11 0.00 0.03 -0.04 7.69 7.78 1xywA7 TYR 218 H -0.01 0.73 -0.00 -0.55 8.29 8.46 1xywA7 TYR 218 HA -0.35 -0.05 0.36 -0.75 4.56 3.77 1xywA7 TYR 218 HB2 -1.22 0.00 0.09 -0.04 3.06 1.88 1xywA7 TYR 218 HB3 -0.18 0.12 0.19 -0.04 2.98 3.07 1xywA7 TYR 218 HD2 -0.85 0.07 -0.10 -0.04 7.15 6.24 1xywA7 TYR 218 HE2 -0.20 0.03 -0.07 -0.04 6.85 6.57 1xywA7 GLN 219 H 0.09 0.76 -0.07 -0.55 8.47 8.70 1xywA7 GLN 219 HA -0.01 -0.04 0.36 -0.75 4.36 3.93 1xywA7 GLN 219 HB2 0.02 0.20 0.13 -0.04 2.15 2.46 1xywA7 GLN 219 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.91 1xywA7 GLN 219 HG2 0.04 -0.06 0.04 -0.04 2.40 2.38 1xywA7 GLN 219 HG3 0.09 0.07 0.06 -0.04 2.39 2.57 1xywA7 GLN 219 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.89 1xywA7 GLN 219 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 1xywA7 ARG 220 H -0.03 0.37 -0.49 -0.55 8.46 7.76 1xywA7 ARG 220 HA -0.02 0.04 0.46 -0.75 4.34 4.07 1xywA7 ARG 220 HB2 -0.00 0.03 0.19 -0.04 1.90 2.07 1xywA7 ARG 220 HB3 0.00 -0.04 0.11 -0.04 1.80 1.82 1xywA7 ARG 220 HG2 0.00 0.21 0.29 -0.04 1.67 2.13 1xywA7 ARG 220 HG3 0.01 -0.07 0.11 -0.04 1.67 1.68 1xywA7 ARG 220 HD2 0.00 -0.06 0.03 -0.04 3.22 3.15 1xywA7 ARG 220 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1xywA7 GLU 221 H -0.10 0.42 0.04 -0.55 8.60 8.42 1xywA7 GLU 221 HA -0.03 0.05 0.36 -0.75 4.29 3.92 1xywA7 GLU 221 HB2 -0.22 0.10 0.15 -0.04 2.09 2.08 1xywA7 GLU 221 HB3 -0.10 -0.08 0.01 -0.04 1.99 1.79 1xywA7 GLU 221 HG2 0.00 0.02 0.02 -0.04 2.34 2.35 1xywA7 GLU 221 HG3 0.04 0.09 0.03 -0.04 2.34 2.46 1xywA7 SER 222 H -0.34 0.74 -0.10 -0.55 8.46 8.22 1xywA7 SER 222 HA -0.36 -0.01 0.39 -0.75 4.49 3.76 1xywA7 SER 222 HB2 -0.73 0.07 -0.09 -0.04 3.95 3.15 1xywA7 SER 222 HB3 -0.17 0.13 0.02 -0.04 3.93 3.87 1xywA7 GLU 223 H -0.05 0.41 -0.41 -0.55 8.60 7.99 1xywA7 GLU 223 HA 0.07 0.02 0.75 -0.75 4.29 4.38 1xywA7 GLU 223 HB2 0.01 0.21 0.28 -0.04 2.09 2.55 1xywA7 GLU 223 HB3 0.04 -0.07 0.11 -0.04 1.99 2.02 1xywA7 GLU 223 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1xywA7 GLU 223 HG3 -0.01 0.07 0.08 -0.04 2.34 2.45 1xywA7 ALA 224 H 0.01 0.57 0.16 -0.55 8.40 8.60 1xywA7 ALA 224 HA 0.03 0.02 0.25 -0.75 4.34 3.88 1xywA7 ALA 224 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1xywA7 TYR 225 H 0.17 0.38 -0.55 -0.55 8.29 7.73 1xywA7 TYR 225 HA -0.01 0.04 0.61 -0.75 4.56 4.45 1xywA7 TYR 225 HB2 -0.03 -0.12 0.03 -0.04 3.06 2.90 1xywA7 TYR 225 HB3 -0.05 0.12 0.07 -0.04 2.98 3.08 1xywA7 TYR 225 HD2 0.04 0.10 -0.01 -0.04 7.15 7.23 1xywA7 TYR 225 HE2 0.08 -0.03 -0.01 -0.04 6.85 6.85 1xywA7 TYR 226 H 0.16 0.48 -0.07 -0.55 8.29 8.30 1xywA7 TYR 226 HA -0.38 0.14 0.72 -0.75 4.56 4.28 1xywA7 TYR 226 HB2 0.10 0.04 0.05 -0.04 3.06 3.20 1xywA7 TYR 226 HB3 0.04 0.03 0.31 -0.04 2.98 3.32 1xywA7 TYR 226 HD2 -0.03 0.01 -0.05 -0.04 7.15 7.04 1xywA7 TYR 226 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1xywA7 GLN 227 H 0.22 0.57 0.28 -0.55 8.47 8.99 1xywA7 GLN 227 HA 0.12 -0.04 0.26 -0.75 4.36 3.95 1xywA7 GLN 227 HB2 0.01 -0.02 0.05 -0.04 2.15 2.14 1xywA7 GLN 227 HB3 0.05 -0.01 -0.19 -0.04 2.02 1.82 1xywA7 GLN 227 HG2 -0.00 0.02 -0.10 -0.04 2.40 2.28 1xywA7 GLN 227 HG3 -0.02 -0.10 -0.64 -0.04 2.39 1.59 1xywA7 GLN 227 HE21 -0.10 -0.02 -0.23 -0.04 6.97 6.58 1xywA7 GLN 227 HE22 -0.14 0.35 -0.54 -0.04 7.69 7.31 1xywA7 ARG 228 H -0.24 0.36 -0.15 -0.55 8.46 7.88 1xywA7 ARG 228 HA -0.23 0.12 0.39 -0.75 4.34 3.86 1xywA7 ARG 228 HB2 -0.14 0.02 0.06 -0.04 1.90 1.79 1xywA7 ARG 228 HB3 0.03 -0.18 0.07 -0.04 1.80 1.68 1xywA7 ARG 228 HG2 -0.19 0.05 0.02 -0.04 1.67 1.51 1xywA7 ARG 228 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.55 1xywA7 ARG 228 HD2 -0.02 -0.06 -0.25 -0.04 3.22 2.85 1xywA7 ARG 228 HD3 -0.06 0.07 -0.39 -0.04 3.22 2.79 1xywA7 GLY 229 H 0.01 -0.18 0.19 -0.55 8.43 7.90 1xywA7 GLY 229 HA2 -0.01 0.11 0.36 -0.51 4.01 3.96 1xywA7 GLY 229 HA3 -0.02 0.05 0.51 -0.51 4.01 4.03 1xywA7 ALA 230 H 0.03 0.04 0.13 -0.55 8.40 8.05 1xywA7 ALA 230 HA 0.02 0.02 0.54 -0.75 4.34 4.16 1xywA7 ALA 230 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1xywA7 SER 231 H 0.01 0.05 0.12 -0.55 8.46 8.09 1xywA7 SER 231 HA 0.01 0.21 0.48 -0.75 4.49 4.44 1xywA7 SER 231 HB2 0.00 0.13 0.02 -0.04 3.95 4.05 1xywA7 SER 231 HB3 0.00 -0.03 0.11 -0.04 3.93 3.98