============================================================================= 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 6.718 -10.475 -1.534 -99.200 -91.000 HIS 20 0.900 -7.108 15.784 -4.743 -99.200 -91.000 PHE 21 1.000 -8.930 8.404 -3.223 -99.200 -91.000 TYR 25 0.840 -20.359 13.979 -3.574 -99.200 -91.000 TYR 29 0.840 -17.770 6.762 -1.309 -99.200 -91.000 TYR 30 0.840 -9.049 6.614 1.353 -99.200 -91.000 TYR 35 0.840 -11.933 4.196 9.379 -99.200 -91.000 TYR 37 0.840 -9.417 1.052 1.439 -99.200 -91.000 TYR 42 0.840 2.211 -8.731 3.624 -99.200 -91.000 TYR 43 0.840 9.545 -2.937 0.968 -99.200 -91.000 TYR 49 0.840 11.493 -4.756 -4.731 -99.200 -91.000 PHE 55 1.000 8.598 -0.395 -3.305 -99.200 -91.000 HIS 57 0.900 3.717 0.208 -11.829 -99.200 -91.000 HIS 67 0.900 -5.664 -5.079 4.506 -99.200 -91.000 PHE 78 1.000 -11.931 -5.211 0.777 -99.200 -91.000 TYR 98 0.840 12.722 1.590 -2.473 -99.200 -91.000 TYR 105 0.840 21.385 0.114 0.647 -99.200 -91.000 TYR 106 0.840 23.957 7.526 0.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xywA15 VAL 121 HA 0.01 -0.03 0.20 -0.75 4.13 3.55 1xywA15 VAL 121 HB 0.02 0.11 0.05 -0.04 2.12 2.27 1xywA15 VAL 121 HG13 0.02 0.00 0.04 -0.04 0.97 0.99 1xywA15 VAL 121 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 1xywA15 VAL 122 H 0.00 0.26 0.03 -0.55 8.24 7.98 1xywA15 VAL 122 HA -0.01 -0.05 0.68 -0.75 4.13 4.00 1xywA15 VAL 122 HB 0.00 0.04 0.16 -0.04 2.12 2.28 1xywA15 VAL 122 HG13 0.01 0.01 -0.04 -0.04 0.97 0.90 1xywA15 VAL 122 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1xywA15 GLY 123 H -0.03 0.53 -0.55 -0.55 8.43 7.83 1xywA15 GLY 123 HA2 -0.02 0.15 0.58 -0.51 4.01 4.21 1xywA15 GLY 123 HA3 -0.03 0.03 0.25 -0.51 4.01 3.75 1xywA15 GLY 124 H -0.08 -0.06 -0.05 -0.55 8.43 7.70 1xywA15 GLY 124 HA2 -0.06 0.13 0.29 -0.51 4.01 3.86 1xywA15 GLY 124 HA3 -0.10 0.07 0.32 -0.51 4.01 3.79 1xywA15 LEU 125 H -0.25 0.15 0.12 -0.55 8.37 7.84 1xywA15 LEU 125 HA -0.75 0.17 0.62 -0.75 4.35 3.64 1xywA15 LEU 125 HB2 -0.74 -0.05 0.03 -0.04 1.64 0.84 1xywA15 LEU 125 HB3 -0.74 0.07 0.06 -0.04 1.64 0.99 1xywA15 LEU 125 HG -0.12 -0.02 -0.19 -0.04 1.64 1.27 1xywA15 LEU 125 HD13 -0.51 0.03 -0.04 -0.04 0.93 0.36 1xywA15 LEU 125 HD23 -0.19 -0.02 0.10 -0.04 0.89 0.74 1xywA15 GLY 126 H -0.08 0.10 0.08 -0.55 8.43 7.98 1xywA15 GLY 126 HA2 0.01 0.05 0.19 -0.51 4.01 3.75 1xywA15 GLY 126 HA3 0.05 0.15 0.43 -0.51 4.01 4.13 1xywA15 GLY 127 H 0.19 0.38 -0.44 -0.55 8.43 8.01 1xywA15 GLY 127 HA2 0.10 0.08 0.37 -0.51 4.01 4.04 1xywA15 GLY 127 HA3 0.08 0.05 0.26 -0.51 4.01 3.90 1xywA15 TYR 128 H 0.27 0.01 -0.03 -0.55 8.29 7.99 1xywA15 TYR 128 HA 0.04 0.09 0.63 -0.75 4.56 4.56 1xywA15 TYR 128 HB2 0.01 -0.10 -0.04 -0.04 3.06 2.89 1xywA15 TYR 128 HB3 0.21 0.10 -0.22 -0.04 2.98 3.03 1xywA15 TYR 128 HD2 0.10 -0.04 -0.25 -0.04 7.15 6.91 1xywA15 TYR 128 HE2 0.08 0.05 -0.02 -0.04 6.85 6.92 1xywA15 MET 129 H 0.02 0.53 0.35 -0.55 8.47 8.83 1xywA15 MET 129 HA 0.10 0.08 0.72 -0.75 4.52 4.66 1xywA15 MET 129 HB2 -0.24 -0.04 -0.06 -0.04 2.15 1.77 1xywA15 MET 129 HB3 -0.02 0.06 -0.09 -0.04 2.03 1.94 1xywA15 MET 129 HG2 -0.01 0.06 0.01 -0.04 2.63 2.65 1xywA15 MET 129 HG3 -0.10 -0.03 0.06 -0.04 2.56 2.44 1xywA15 MET 129 HE3 -0.11 -0.01 -0.04 -0.04 2.10 1.89 1xywA15 LEU 130 H 0.18 0.21 0.14 -0.55 8.37 8.35 1xywA15 LEU 130 HA 0.23 0.05 0.84 -0.75 4.35 4.71 1xywA15 LEU 130 HB2 -0.05 -0.02 0.04 -0.04 1.64 1.56 1xywA15 LEU 130 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 1xywA15 LEU 130 HG -0.14 0.20 -0.10 -0.04 1.64 1.56 1xywA15 LEU 130 HD13 -0.36 -0.05 -0.29 -0.04 0.93 0.19 1xywA15 LEU 130 HD23 -0.74 -0.01 -0.07 -0.04 0.89 0.03 1xywA15 GLY 131 H 0.14 0.42 0.22 -0.55 8.43 8.67 1xywA15 GLY 131 HA2 0.15 0.06 0.53 -0.51 4.01 4.24 1xywA15 GLY 131 HA3 0.11 0.03 0.34 -0.51 4.01 3.98 1xywA15 SER 132 H 0.05 0.09 0.15 -0.55 8.46 8.21 1xywA15 SER 132 HA 0.02 0.10 0.75 -0.75 4.49 4.60 1xywA15 SER 132 HB2 0.02 0.08 0.09 -0.04 3.95 4.10 1xywA15 SER 132 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 1xywA15 ALA 133 H 0.01 0.06 0.09 -0.55 8.40 8.01 1xywA15 ALA 133 HA -0.01 0.16 0.29 -0.75 4.34 4.03 1xywA15 ALA 133 HB3 0.00 0.01 0.00 -0.04 1.41 1.38 1xywA15 MET 134 H -0.00 0.64 0.32 -0.55 8.47 8.88 1xywA15 MET 134 HA 0.00 0.15 0.82 -0.75 4.52 4.74 1xywA15 MET 134 HB2 -0.00 -0.17 0.10 -0.04 2.15 2.03 1xywA15 MET 134 HB3 -0.00 0.10 -0.12 -0.04 2.03 1.97 1xywA15 MET 134 HG2 -0.01 0.20 0.08 -0.04 2.63 2.86 1xywA15 MET 134 HG3 -0.01 -0.13 -0.04 -0.04 2.56 2.34 1xywA15 MET 134 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 1xywA15 SER 135 H 0.00 0.12 0.13 -0.55 8.46 8.16 1xywA15 SER 135 HA 0.01 0.07 0.34 -0.75 4.49 4.16 1xywA15 SER 135 HB2 0.00 -0.05 0.12 -0.04 3.95 3.99 1xywA15 SER 135 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 1xywA15 ARG 136 H 0.00 -0.14 -0.46 -0.55 8.46 7.30 1xywA15 ARG 136 HA 0.01 -0.02 0.27 -0.75 4.34 3.84 1xywA15 ARG 136 HB2 0.01 0.06 -0.15 -0.04 1.90 1.77 1xywA15 ARG 136 HB3 0.03 0.05 0.11 -0.04 1.80 1.95 1xywA15 ARG 136 HG2 0.07 0.01 0.01 -0.04 1.67 1.72 1xywA15 ARG 136 HG3 0.03 -0.09 0.06 -0.04 1.67 1.63 1xywA15 ARG 136 HD2 0.00 0.06 0.10 -0.04 3.22 3.34 1xywA15 ARG 136 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1xywA15 PRO 137 HA -0.02 0.09 0.62 -0.51 4.44 4.62 1xywA15 PRO 137 HB2 -0.12 -0.02 -0.15 -0.04 2.28 1.95 1xywA15 PRO 137 HB3 -0.08 0.01 0.06 -0.04 2.02 1.97 1xywA15 PRO 137 HG2 -0.07 0.08 0.07 -0.04 2.03 2.07 1xywA15 PRO 137 HG3 -0.05 -0.00 -0.03 -0.04 2.03 1.91 1xywA15 PRO 137 HD2 0.00 0.15 0.14 -0.04 3.68 3.94 1xywA15 PRO 137 HD3 -0.02 0.04 0.10 -0.04 3.65 3.73 1xywA15 LEU 138 H -0.04 0.31 0.14 -0.55 8.37 8.24 1xywA15 LEU 138 HA 0.09 0.13 0.53 -0.75 4.35 4.35 1xywA15 LEU 138 HB2 0.13 0.16 -0.03 -0.04 1.64 1.86 1xywA15 LEU 138 HB3 0.05 -0.02 0.06 -0.04 1.64 1.68 1xywA15 LEU 138 HG 0.08 -0.08 -0.24 -0.04 1.64 1.36 1xywA15 LEU 138 HD13 0.33 -0.01 0.06 -0.04 0.93 1.26 1xywA15 LEU 138 HD23 0.10 0.00 -0.05 -0.04 0.89 0.90 1xywA15 ILE 139 H -0.24 0.36 0.15 -0.55 8.25 7.97 1xywA15 ILE 139 HA -0.34 0.17 0.81 -0.75 4.18 4.07 1xywA15 ILE 139 HB -1.43 0.04 -0.06 -0.04 1.89 0.40 1xywA15 ILE 139 HG12 -0.35 0.08 -0.18 -0.04 1.49 0.99 1xywA15 ILE 139 HG13 -0.37 -0.11 -0.64 -0.04 1.21 0.06 1xywA15 ILE 139 HG23 -0.73 -0.06 0.01 -0.04 0.93 0.12 1xywA15 ILE 139 HD13 -0.43 0.02 -0.20 -0.04 0.88 0.23 1xywA15 HIS 140 H -0.63 0.23 0.07 -0.55 8.41 7.53 1xywA15 HIS 140 HA 0.09 0.14 0.48 -0.75 4.63 4.58 1xywA15 HIS 140 HB2 0.04 -0.18 -0.14 -0.04 3.26 2.94 1xywA15 HIS 140 HB3 0.00 0.08 -0.06 -0.04 3.20 3.17 1xywA15 HIS 140 HD2 -0.02 -0.11 -0.82 -0.04 6.97 5.97 1xywA15 HIS 140 HE1 -0.06 0.05 -0.04 -0.04 7.75 7.66 1xywA15 PHE 141 H -0.71 0.08 -0.24 -0.55 8.34 6.91 1xywA15 PHE 141 HA -0.17 0.07 0.29 -0.75 4.62 4.06 1xywA15 PHE 141 HB2 -0.04 0.04 0.12 -0.04 3.15 3.23 1xywA15 PHE 141 HB3 -0.08 0.04 0.02 -0.04 3.06 3.00 1xywA15 PHE 141 HD2 -0.12 0.01 -0.32 -0.04 7.28 6.81 1xywA15 PHE 141 HE2 -0.42 0.11 0.09 -0.04 7.38 7.11 1xywA15 PHE 141 HZ -1.40 0.08 0.02 -0.04 7.32 5.98 1xywA15 GLY 142 H 0.27 0.56 0.22 -0.55 8.43 8.94 1xywA15 GLY 142 HA2 0.14 0.18 0.70 -0.51 4.01 4.52 1xywA15 GLY 142 HA3 0.11 0.02 0.29 -0.51 4.01 3.91 1xywA15 ASN 143 H 0.22 0.50 0.30 -0.55 8.53 9.00 1xywA15 ASN 143 HA 0.00 0.13 0.55 -0.75 4.76 4.68 1xywA15 ASN 143 HB2 0.05 -0.02 0.14 -0.04 2.88 3.01 1xywA15 ASN 143 HB3 0.03 0.28 -0.15 -0.04 2.79 2.91 1xywA15 ASN 143 HD21 0.13 -0.09 0.06 -0.04 7.03 7.10 1xywA15 ASN 143 HD22 0.13 0.08 -0.00 -0.04 7.74 7.91 1xywA15 ASP 144 H 0.07 0.27 0.18 -0.55 8.40 8.38 1xywA15 ASP 144 HA 0.13 0.05 0.35 -0.75 4.63 4.40 1xywA15 ASP 144 HB2 0.06 0.06 0.16 -0.04 2.71 2.95 1xywA15 ASP 144 HB3 0.09 0.04 0.16 -0.04 2.70 2.94 1xywA15 TYR 145 H 0.23 0.07 -0.40 -0.55 8.29 7.65 1xywA15 TYR 145 HA 0.09 0.12 0.44 -0.75 4.56 4.45 1xywA15 TYR 145 HB2 0.04 -0.03 0.08 -0.04 3.06 3.11 1xywA15 TYR 145 HB3 0.04 0.03 -0.02 -0.04 2.98 2.99 1xywA15 TYR 145 HD2 0.04 -0.02 -0.05 -0.04 7.15 7.08 1xywA15 TYR 145 HE2 0.06 0.02 -0.01 -0.04 6.85 6.88 1xywA15 GLU 146 H 0.21 0.31 0.05 -0.55 8.60 8.62 1xywA15 GLU 146 HA 0.03 0.11 0.67 -0.75 4.29 4.34 1xywA15 GLU 146 HB2 0.18 0.15 0.31 -0.04 2.09 2.69 1xywA15 GLU 146 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.06 1xywA15 GLU 146 HG2 -0.11 0.04 0.03 -0.04 2.34 2.26 1xywA15 GLU 146 HG3 0.11 -0.07 0.02 -0.04 2.34 2.36 1xywA15 ASP 147 H 0.20 0.15 -0.29 -0.55 8.40 7.91 1xywA15 ASP 147 HA 0.34 0.23 0.41 -0.75 4.63 4.85 1xywA15 ASP 147 HB2 0.20 -0.09 -0.01 -0.04 2.71 2.77 1xywA15 ASP 147 HB3 0.15 0.08 0.16 -0.04 2.70 3.05 1xywA15 ARG 148 H 0.13 0.46 -0.03 -0.55 8.46 8.47 1xywA15 ARG 148 HA 0.11 0.08 0.35 -0.75 4.34 4.12 1xywA15 ARG 148 HB2 0.04 0.01 0.08 -0.04 1.90 1.99 1xywA15 ARG 148 HB3 0.05 0.06 0.15 -0.04 1.80 2.02 1xywA15 ARG 148 HG2 -0.01 0.01 -0.25 -0.04 1.67 1.37 1xywA15 ARG 148 HG3 -0.03 -0.02 -0.02 -0.04 1.67 1.56 1xywA15 ARG 148 HD2 0.01 -0.08 0.08 -0.04 3.22 3.19 1xywA15 ARG 148 HD3 -0.06 -0.02 -0.10 -0.04 3.22 3.00 1xywA15 TYR 149 H 0.21 0.09 -0.57 -0.55 8.29 7.47 1xywA15 TYR 149 HA -0.01 0.07 0.44 -0.75 4.56 4.31 1xywA15 TYR 149 HB2 -0.04 0.23 0.23 -0.04 3.06 3.44 1xywA15 TYR 149 HB3 0.03 0.06 0.20 -0.04 2.98 3.23 1xywA15 TYR 149 HD2 -0.02 0.03 -0.12 -0.04 7.15 7.00 1xywA15 TYR 149 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79 1xywA15 TYR 150 H 0.36 0.53 -0.14 -0.55 8.29 8.49 1xywA15 TYR 150 HA 0.18 -0.02 0.26 -0.75 4.56 4.23 1xywA15 TYR 150 HB2 -0.18 -0.03 0.15 -0.04 3.06 2.97 1xywA15 TYR 150 HB3 0.24 0.16 0.26 -0.04 2.98 3.60 1xywA15 TYR 150 HD2 0.09 -0.00 -0.03 -0.04 7.15 7.16 1xywA15 TYR 150 HE2 0.00 0.07 -0.05 -0.04 6.85 6.84 1xywA15 ARG 151 H 0.24 0.54 -0.16 -0.55 8.46 8.53 1xywA15 ARG 151 HA -0.10 0.04 0.32 -0.75 4.34 3.84 1xywA15 ARG 151 HB2 0.09 -0.00 0.11 -0.04 1.90 2.06 1xywA15 ARG 151 HB3 0.19 0.04 0.10 -0.04 1.80 2.09 1xywA15 ARG 151 HG2 0.09 0.18 0.06 -0.04 1.67 1.96 1xywA15 ARG 151 HG3 0.08 0.01 -0.17 -0.04 1.67 1.54 1xywA15 ARG 151 HD2 0.11 -0.05 -0.10 -0.04 3.22 3.14 1xywA15 ARG 151 HD3 0.07 -0.05 -0.02 -0.04 3.22 3.19 1xywA15 GLU 152 H 0.03 0.40 -0.49 -0.55 8.60 7.99 1xywA15 GLU 152 HA 0.17 0.10 0.76 -0.75 4.29 4.57 1xywA15 GLU 152 HB2 -0.07 0.17 0.18 -0.04 2.09 2.33 1xywA15 GLU 152 HB3 -0.04 -0.07 0.10 -0.04 1.99 1.93 1xywA15 GLU 152 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1xywA15 GLU 152 HG3 0.01 0.09 0.02 -0.04 2.34 2.41 1xywA15 ASN 153 H -0.06 0.35 -0.04 -0.55 8.53 8.24 1xywA15 ASN 153 HA 0.00 0.13 0.76 -0.75 4.76 4.89 1xywA15 ASN 153 HB2 0.01 0.03 0.07 -0.04 2.88 2.95 1xywA15 ASN 153 HB3 -0.05 -0.08 0.10 -0.04 2.79 2.72 1xywA15 ASN 153 HD21 -0.05 0.50 0.00 -0.04 7.03 7.44 1xywA15 ASN 153 HD22 -0.50 -0.08 -0.04 -0.04 7.74 7.08 1xywA15 MET 154 H -0.43 0.45 -0.01 -0.55 8.47 7.93 1xywA15 MET 154 HA -0.52 -0.04 0.01 -0.75 4.52 3.22 1xywA15 MET 154 HB2 -0.38 0.01 0.08 -0.04 2.15 1.82 1xywA15 MET 154 HB3 -1.04 0.04 0.03 -0.04 2.03 1.02 1xywA15 MET 154 HG2 -1.00 0.05 -0.04 -0.04 2.63 1.60 1xywA15 MET 154 HG3 -0.74 0.02 -0.18 -0.04 2.56 1.62 1xywA15 MET 154 HE3 0.04 0.00 -0.02 -0.04 2.10 2.08 1xywA15 TYR 155 H -0.41 0.17 -0.68 -0.55 8.29 6.81 1xywA15 TYR 155 HA -0.08 0.09 0.26 -0.75 4.56 4.08 1xywA15 TYR 155 HB2 -0.11 0.01 0.03 -0.04 3.06 2.95 1xywA15 TYR 155 HB3 -0.06 -0.01 0.04 -0.04 2.98 2.91 1xywA15 TYR 155 HD2 -0.09 0.03 -0.15 -0.04 7.15 6.91 1xywA15 TYR 155 HE2 -0.06 -0.01 -0.07 -0.04 6.85 6.67 1xywA15 ARG 156 H -0.26 0.29 -0.05 -0.55 8.46 7.89 1xywA15 ARG 156 HA 0.07 0.03 0.43 -0.75 4.34 4.12 1xywA15 ARG 156 HB2 -0.08 -0.06 -0.08 -0.04 1.90 1.63 1xywA15 ARG 156 HB3 0.18 -0.04 0.07 -0.04 1.80 1.98 1xywA15 ARG 156 HG2 -0.25 0.09 0.15 -0.04 1.67 1.63 1xywA15 ARG 156 HG3 -1.29 -0.00 -0.05 -0.04 1.67 0.29 1xywA15 ARG 156 HD2 -0.20 -0.03 -0.00 -0.04 3.22 2.95 1xywA15 ARG 156 HD3 -0.01 -0.10 -0.05 -0.04 3.22 3.01 1xywA15 TYR 157 H -0.39 0.33 -0.48 -0.55 8.29 7.20 1xywA15 TYR 157 HA -0.04 0.02 0.48 -0.75 4.56 4.26 1xywA15 TYR 157 HB2 -0.07 0.21 0.08 -0.04 3.06 3.23 1xywA15 TYR 157 HB3 -0.06 -0.05 0.07 -0.04 2.98 2.90 1xywA15 TYR 157 HD2 -0.14 0.07 -0.11 -0.04 7.15 6.93 1xywA15 TYR 157 HE2 -0.24 -0.06 -0.15 -0.04 6.85 6.36 1xywA15 PRO 158 HA -0.41 0.06 0.42 -0.51 4.44 4.00 1xywA15 PRO 158 HB2 -0.21 0.08 -0.01 -0.04 2.28 2.09 1xywA15 PRO 158 HB3 -0.72 0.03 0.08 -0.04 2.02 1.37 1xywA15 PRO 158 HG2 -0.15 0.03 0.02 -0.04 2.03 1.89 1xywA15 PRO 158 HG3 -0.23 0.03 -0.04 -0.04 2.03 1.75 1xywA15 PRO 158 HD2 -0.06 0.02 0.17 -0.04 3.68 3.77 1xywA15 PRO 158 HD3 -0.39 0.15 0.18 -0.04 3.65 3.55 1xywA15 ASN 159 H -0.07 -0.01 0.19 -0.55 8.53 8.09 1xywA15 ASN 159 HA -0.02 0.22 0.80 -0.75 4.76 5.01 1xywA15 ASN 159 HB2 -0.00 0.02 0.15 -0.04 2.88 3.01 1xywA15 ASN 159 HB3 0.00 0.13 0.02 -0.04 2.79 2.90 1xywA15 ASN 159 HD21 0.01 0.03 -0.01 -0.04 7.03 7.03 1xywA15 ASN 159 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 1xywA15 GLN 160 H -0.07 -0.06 0.01 -0.55 8.47 7.81 1xywA15 GLN 160 HA -0.02 0.27 0.54 -0.75 4.36 4.39 1xywA15 GLN 160 HB2 -0.09 -0.04 -0.12 -0.04 2.15 1.85 1xywA15 GLN 160 HB3 -0.02 0.16 -0.32 -0.04 2.02 1.80 1xywA15 GLN 160 HG2 -0.03 0.17 -0.15 -0.04 2.40 2.36 1xywA15 GLN 160 HG3 -0.02 -0.11 -0.36 -0.04 2.39 1.87 1xywA15 GLN 160 HE21 -0.13 -0.03 -0.11 -0.04 6.97 6.66 1xywA15 GLN 160 HE22 -0.06 0.06 -0.04 -0.04 7.69 7.60 1xywA15 VAL 161 H 0.00 0.20 0.03 -0.55 8.24 7.92 1xywA15 VAL 161 HA 0.02 0.12 0.53 -0.75 4.13 4.04 1xywA15 VAL 161 HB 0.04 0.04 -0.09 -0.04 2.12 2.07 1xywA15 VAL 161 HG13 -0.03 0.01 -0.29 -0.04 0.97 0.62 1xywA15 VAL 161 HG23 -0.02 0.00 -0.14 -0.04 0.95 0.76 1xywA15 TYR 162 H 0.26 0.20 0.10 -0.55 8.29 8.30 1xywA15 TYR 162 HA 0.28 0.08 0.60 -0.75 4.56 4.76 1xywA15 TYR 162 HB2 0.13 0.00 -0.02 -0.04 3.06 3.13 1xywA15 TYR 162 HB3 0.22 0.01 -0.20 -0.04 2.98 2.97 1xywA15 TYR 162 HD2 0.14 0.06 -0.14 -0.04 7.15 7.16 1xywA15 TYR 162 HE2 0.09 0.06 -0.07 -0.04 6.85 6.89 1xywA15 TYR 163 H 0.61 0.60 0.14 -0.55 8.29 9.08 1xywA15 TYR 163 HA 0.45 0.07 0.48 -0.75 4.56 4.80 1xywA15 TYR 163 HB2 0.43 -0.10 0.17 -0.04 3.06 3.52 1xywA15 TYR 163 HB3 0.42 0.02 -0.27 -0.04 2.98 3.11 1xywA15 TYR 163 HD2 0.11 -0.01 -0.04 -0.04 7.15 7.17 1xywA15 TYR 163 HE2 -0.09 -0.07 -0.11 -0.04 6.85 6.53 1xywA15 ARG 164 H 0.32 0.11 0.14 -0.55 8.46 8.46 1xywA15 ARG 164 HA -0.30 0.09 0.89 -0.75 4.34 4.26 1xywA15 ARG 164 HB2 -0.34 -0.03 0.07 -0.04 1.90 1.55 1xywA15 ARG 164 HB3 -0.31 0.08 0.09 -0.04 1.80 1.62 1xywA15 ARG 164 HG2 -0.35 0.04 0.04 -0.04 1.67 1.36 1xywA15 ARG 164 HG3 -0.52 0.03 0.07 -0.04 1.67 1.22 1xywA15 ARG 164 HD2 -0.91 0.06 -0.03 -0.04 3.22 2.30 1xywA15 ARG 164 HD3 -1.31 -0.13 -0.08 -0.04 3.22 1.65 1xywA15 PRO 165 HA -0.38 0.12 0.41 -0.51 4.44 4.08 1xywA15 PRO 165 HB2 -0.09 -0.13 0.02 -0.04 2.28 2.04 1xywA15 PRO 165 HB3 -0.12 0.11 0.11 -0.04 2.02 2.08 1xywA15 PRO 165 HG2 -0.12 -0.03 -0.02 -0.04 2.03 1.82 1xywA15 PRO 165 HG3 -0.09 0.12 0.05 -0.04 2.03 2.07 1xywA15 PRO 165 HD2 -0.19 0.11 0.21 -0.04 3.68 3.77 1xywA15 PRO 165 HD3 -0.16 0.19 0.19 -0.04 3.65 3.83 1xywA15 VAL 166 H -0.13 0.18 0.14 -0.55 8.24 7.89 1xywA15 VAL 166 HA 0.13 0.07 0.40 -0.75 4.13 3.97 1xywA15 VAL 166 HB -0.45 0.03 0.07 -0.04 2.12 1.72 1xywA15 VAL 166 HG13 -0.46 0.00 0.02 -0.04 0.97 0.49 1xywA15 VAL 166 HG23 -0.33 0.04 -0.12 -0.04 0.95 0.49 1xywA15 ASP 167 H -0.07 0.02 -0.28 -0.55 8.40 7.51 1xywA15 ASP 167 HA -0.02 0.09 0.30 -0.75 4.63 4.25 1xywA15 ASP 167 HB2 0.00 -0.05 0.05 -0.04 2.71 2.68 1xywA15 ASP 167 HB3 -0.04 0.03 -0.10 -0.04 2.70 2.55 1xywA15 GLN 168 H -0.08 0.41 -0.69 -0.55 8.47 7.57 1xywA15 GLN 168 HA -0.12 0.15 0.73 -0.75 4.36 4.37 1xywA15 GLN 168 HB2 -0.29 0.07 -0.03 -0.04 2.15 1.86 1xywA15 GLN 168 HB3 -0.31 -0.05 0.12 -0.04 2.02 1.74 1xywA15 GLN 168 HG2 -0.12 0.02 -0.05 -0.04 2.40 2.21 1xywA15 GLN 168 HG3 -0.10 -0.05 -0.46 -0.04 2.39 1.74 1xywA15 GLN 168 HE21 -0.16 0.02 0.03 -0.04 6.97 6.82 1xywA15 GLN 168 HE22 -0.22 -0.01 0.02 -0.04 7.69 7.43 1xywA15 TYR 169 H 0.05 0.54 0.02 -0.55 8.29 8.35 1xywA15 TYR 169 HA 0.05 0.10 0.89 -0.75 4.56 4.84 1xywA15 TYR 169 HB2 0.17 0.07 0.06 -0.04 3.06 3.32 1xywA15 TYR 169 HB3 0.11 -0.10 0.11 -0.04 2.98 3.06 1xywA15 TYR 169 HD2 0.12 -0.00 -0.08 -0.04 7.15 7.15 1xywA15 TYR 169 HE2 0.12 0.04 -0.05 -0.04 6.85 6.93 1xywA15 ASN 170 H 0.22 -0.03 0.21 -0.55 8.53 8.39 1xywA15 ASN 170 HA 0.07 0.23 0.79 -0.75 4.76 5.09 1xywA15 ASN 170 HB2 0.04 0.00 0.02 -0.04 2.88 2.89 1xywA15 ASN 170 HB3 0.04 0.11 -0.15 -0.04 2.79 2.75 1xywA15 ASN 170 HD21 0.05 0.00 -0.14 -0.04 7.03 6.90 1xywA15 ASN 170 HD22 0.06 0.02 0.01 -0.04 7.74 7.79 1xywA15 ASN 171 H 0.11 0.06 0.25 -0.55 8.53 8.41 1xywA15 ASN 171 HA 0.00 0.27 0.71 -0.75 4.76 4.99 1xywA15 ASN 171 HB2 -0.01 -0.23 -0.08 -0.04 2.88 2.52 1xywA15 ASN 171 HB3 -0.02 0.04 0.16 -0.04 2.79 2.94 1xywA15 ASN 171 HD21 -0.03 -0.04 -0.07 -0.04 7.03 6.86 1xywA15 ASN 171 HD22 -0.01 0.09 -0.05 -0.04 7.74 7.74 1xywA15 GLN 172 H -0.06 0.25 0.13 -0.55 8.47 8.24 1xywA15 GLN 172 HA -0.21 0.17 0.78 -0.75 4.36 4.34 1xywA15 GLN 172 HB2 -0.14 0.11 0.13 -0.04 2.15 2.21 1xywA15 GLN 172 HB3 -0.07 0.00 0.12 -0.04 2.02 2.03 1xywA15 GLN 172 HG2 -0.07 -0.15 -0.07 -0.04 2.40 2.06 1xywA15 GLN 172 HG3 -0.13 0.07 0.05 -0.04 2.39 2.35 1xywA15 GLN 172 HE21 -0.05 -0.09 -0.16 -0.04 6.97 6.63 1xywA15 GLN 172 HE22 -0.04 0.07 -0.04 -0.04 7.69 7.63 1xywA15 ASN 173 H -0.05 0.19 0.01 -0.55 8.53 8.13 1xywA15 ASN 173 HA -0.01 0.08 0.13 -0.75 4.76 4.20 1xywA15 ASN 173 HB2 -0.07 -0.02 0.10 -0.04 2.88 2.86 1xywA15 ASN 173 HB3 -0.16 0.09 0.02 -0.04 2.79 2.70 1xywA15 ASN 173 HD21 -0.03 -0.07 0.06 -0.04 7.03 6.95 1xywA15 ASN 173 HD22 -0.02 0.07 0.01 -0.04 7.74 7.76 1xywA15 THR 174 H -0.04 0.01 -1.18 -0.55 8.28 6.53 1xywA15 THR 174 HA -0.05 0.21 0.80 -0.75 4.39 4.59 1xywA15 THR 174 HB 0.00 -0.01 -0.01 -0.04 4.32 4.27 1xywA15 THR 174 HG23 0.16 0.04 0.09 -0.04 1.22 1.47 1xywA15 PHE 175 H 0.03 0.18 0.01 -0.55 8.34 8.01 1xywA15 PHE 175 HA -0.55 0.05 0.42 -0.75 4.62 3.79 1xywA15 PHE 175 HB2 -0.90 0.03 0.18 -0.04 3.15 2.42 1xywA15 PHE 175 HB3 -0.47 0.09 0.36 -0.04 3.06 3.00 1xywA15 PHE 175 HD2 -0.67 -0.04 0.04 -0.04 7.28 6.57 1xywA15 PHE 175 HE2 -0.31 0.04 -0.19 -0.04 7.38 6.88 1xywA15 PHE 175 HZ -0.37 0.07 -0.02 -0.04 7.32 6.97 1xywA15 VAL 176 H -0.44 0.65 0.04 -0.55 8.24 7.94 1xywA15 VAL 176 HA -1.21 0.04 0.22 -0.75 4.13 2.42 1xywA15 VAL 176 HB -0.19 -0.00 0.02 -0.04 2.12 1.91 1xywA15 VAL 176 HG13 -0.26 0.02 -0.07 -0.04 0.97 0.62 1xywA15 VAL 176 HG23 -0.29 0.00 -0.03 -0.04 0.95 0.59 1xywA15 HIS 177 H 0.04 0.19 -0.36 -0.55 8.41 7.73 1xywA15 HIS 177 HA -0.13 0.02 0.34 -0.75 4.63 4.11 1xywA15 HIS 177 HB2 -0.08 0.17 0.10 -0.04 3.26 3.42 1xywA15 HIS 177 HB3 -0.06 -0.01 0.04 -0.04 3.20 3.13 1xywA15 HIS 177 HD2 -0.13 -0.16 0.02 -0.04 6.97 6.66 1xywA15 HIS 177 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.67 1xywA15 ASP 178 H -0.07 0.37 -0.43 -0.55 8.40 7.72 1xywA15 ASP 178 HA 0.06 0.04 0.41 -0.75 4.63 4.39 1xywA15 ASP 178 HB2 0.12 0.07 0.11 -0.04 2.71 2.97 1xywA15 ASP 178 HB3 0.12 0.08 0.21 -0.04 2.70 3.06 1xywA15 CYS 179 H -0.19 0.70 0.15 -0.55 8.50 8.61 1xywA15 CYS 179 HA 0.17 0.20 0.50 -0.75 4.58 4.70 1xywA15 CYS 179 HB2 -0.34 -0.01 0.08 -0.04 2.97 2.65 1xywA15 CYS 179 HB3 -0.64 0.02 0.15 -0.04 2.97 2.46 1xywA15 VAL 180 H -0.19 0.67 -0.18 -0.55 8.24 7.99 1xywA15 VAL 180 HA -0.07 -0.03 0.46 -0.75 4.13 3.74 1xywA15 VAL 180 HB -0.16 0.15 0.12 -0.04 2.12 2.20 1xywA15 VAL 180 HG13 -0.12 -0.02 -0.05 -0.04 0.97 0.74 1xywA15 VAL 180 HG23 -0.20 -0.03 -0.12 -0.04 0.95 0.55 1xywA15 ASN 181 H -0.04 0.42 -0.16 -0.55 8.53 8.21 1xywA15 ASN 181 HA -0.01 -0.07 0.33 -0.75 4.76 4.26 1xywA15 ASN 181 HB2 0.02 0.16 0.30 -0.04 2.88 3.32 1xywA15 ASN 181 HB3 0.02 -0.04 0.03 -0.04 2.79 2.77 1xywA15 ASN 181 HD21 -0.03 0.48 0.24 -0.04 7.03 7.68 1xywA15 ASN 181 HD22 -0.01 -0.08 0.06 -0.04 7.74 7.67 1xywA15 ILE 182 H 0.06 0.79 0.02 -0.55 8.25 8.57 1xywA15 ILE 182 HA -0.02 -0.02 0.46 -0.75 4.18 3.86 1xywA15 ILE 182 HB 0.16 0.18 0.11 -0.04 1.89 2.31 1xywA15 ILE 182 HG12 0.20 0.12 -0.04 -0.04 1.49 1.73 1xywA15 ILE 182 HG13 0.04 -0.03 -0.05 -0.04 1.21 1.12 1xywA15 ILE 182 HG23 -0.29 -0.03 -0.13 -0.04 0.93 0.44 1xywA15 ILE 182 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 1xywA15 THR 183 H 0.09 0.68 -0.09 -0.55 8.28 8.42 1xywA15 THR 183 HA 0.27 -0.06 0.44 -0.75 4.39 4.28 1xywA15 THR 183 HB 0.03 0.09 0.27 -0.04 4.32 4.67 1xywA15 THR 183 HG23 -0.00 -0.00 0.00 -0.04 1.22 1.18 1xywA15 VAL 184 H 0.02 0.53 0.10 -0.55 8.24 8.33 1xywA15 VAL 184 HA 0.04 0.03 0.39 -0.75 4.13 3.84 1xywA15 VAL 184 HB -0.01 -0.07 0.08 -0.04 2.12 2.08 1xywA15 VAL 184 HG13 -0.07 -0.01 -0.01 -0.04 0.97 0.85 1xywA15 VAL 184 HG23 -0.01 0.03 0.05 -0.04 0.95 0.99 1xywA15 LYS 185 H 0.04 0.59 -0.07 -0.55 8.42 8.43 1xywA15 LYS 185 HA 0.07 -0.07 0.31 -0.75 4.32 3.87 1xywA15 LYS 185 HB2 0.02 0.06 0.17 -0.04 1.87 2.09 1xywA15 LYS 185 HB3 0.01 0.06 0.17 -0.04 1.79 1.99 1xywA15 LYS 185 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.31 1xywA15 LYS 185 HG3 0.03 -0.07 0.06 -0.04 1.46 1.44 1xywA15 LYS 185 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 1xywA15 LYS 185 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1xywA15 LYS 185 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.88 1xywA15 LYS 185 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 1xywA15 GLN 186 H 0.08 0.76 -0.09 -0.55 8.47 8.66 1xywA15 GLN 186 HA 0.05 -0.02 0.38 -0.75 4.36 4.01 1xywA15 GLN 186 HB2 0.26 0.16 0.13 -0.04 2.15 2.67 1xywA15 GLN 186 HB3 0.20 -0.06 0.01 -0.04 2.02 2.12 1xywA15 GLN 186 HG2 -0.13 0.08 0.10 -0.04 2.40 2.41 1xywA15 GLN 186 HG3 -0.55 -0.08 -0.01 -0.04 2.39 1.71 1xywA15 GLN 186 HE21 -0.13 0.04 -0.08 -0.04 6.97 6.76 1xywA15 GLN 186 HE22 -0.11 0.02 -0.09 -0.04 7.69 7.46 1xywA15 HIS 187 H 0.24 0.44 -0.34 -0.55 8.41 8.21 1xywA15 HIS 187 HA 0.14 0.04 0.65 -0.75 4.63 4.70 1xywA15 HIS 187 HB2 0.10 0.15 0.18 -0.04 3.26 3.65 1xywA15 HIS 187 HB3 0.09 -0.04 0.07 -0.04 3.20 3.28 1xywA15 HIS 187 HD2 0.11 -0.04 -0.03 -0.04 6.97 6.96 1xywA15 HIS 187 HE1 0.07 0.17 -0.34 -0.04 7.75 7.60 1xywA15 THR 188 H 0.19 0.57 -0.04 -0.55 8.28 8.45 1xywA15 THR 188 HA 0.38 -0.01 0.53 -0.75 4.39 4.54 1xywA15 THR 188 HB 0.12 0.11 0.21 -0.04 4.32 4.72 1xywA15 THR 188 HG23 0.22 -0.04 -0.02 -0.04 1.22 1.33 1xywA15 VAL 189 H 0.08 0.83 0.11 -0.55 8.24 8.71 1xywA15 VAL 189 HA 0.04 -0.03 0.07 -0.75 4.13 3.45 1xywA15 VAL 189 HB 0.01 -0.00 0.16 -0.04 2.12 2.25 1xywA15 VAL 189 HG13 0.03 0.02 0.04 -0.04 0.97 1.02 1xywA15 VAL 189 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 1xywA15 THR 190 H 0.04 0.40 -0.46 -0.55 8.28 7.71 1xywA15 THR 190 HA 0.01 0.14 0.78 -0.75 4.39 4.56 1xywA15 THR 190 HB 0.03 0.06 -0.10 -0.04 4.32 4.27 1xywA15 THR 190 HG23 -0.01 0.03 0.04 -0.04 1.22 1.23 1xywA15 THR 191 H 0.01 0.44 0.22 -0.55 8.28 8.39 1xywA15 THR 191 HA -0.06 0.07 0.44 -0.75 4.39 4.08 1xywA15 THR 191 HB 0.01 0.28 0.29 -0.04 4.32 4.86 1xywA15 THR 191 HG23 -0.29 -0.03 0.01 -0.04 1.22 0.86 1xywA15 THR 192 H -0.01 0.48 -0.11 -0.55 8.28 8.09 1xywA15 THR 192 HA -0.09 -0.07 0.57 -0.75 4.39 4.05 1xywA15 THR 192 HB 0.03 0.18 -0.09 -0.04 4.32 4.39 1xywA15 THR 192 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 1xywA15 THR 193 H -0.03 0.37 -0.45 -0.55 8.28 7.63 1xywA15 THR 193 HA -0.02 0.11 0.68 -0.75 4.39 4.40 1xywA15 THR 193 HB -0.01 0.07 0.09 -0.04 4.32 4.43 1xywA15 THR 193 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.08 1xywA15 LYS 194 H -0.06 0.36 -0.24 -0.55 8.42 7.93 1xywA15 LYS 194 HA -0.04 0.16 0.19 -0.75 4.32 3.88 1xywA15 LYS 194 HB2 -0.04 0.02 0.11 -0.04 1.87 1.91 1xywA15 LYS 194 HB3 -0.05 -0.00 0.10 -0.04 1.79 1.80 1xywA15 LYS 194 HG2 -0.10 0.19 0.21 -0.04 1.46 1.72 1xywA15 LYS 194 HG3 -0.09 -0.03 -0.23 -0.04 1.46 1.07 1xywA15 LYS 194 HD2 -0.05 0.01 0.04 -0.04 1.69 1.64 1xywA15 LYS 194 HD3 -0.09 -0.01 0.05 -0.04 1.68 1.59 1xywA15 LYS 194 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 1xywA15 LYS 194 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.85 1xywA15 GLY 195 H -0.06 0.12 -0.48 -0.55 8.43 7.46 1xywA15 GLY 195 HA2 -0.05 0.04 0.22 -0.51 4.01 3.71 1xywA15 GLY 195 HA3 -0.05 0.14 0.52 -0.51 4.01 4.12 1xywA15 GLU 196 H -0.14 0.13 -0.07 -0.55 8.60 7.98 1xywA15 GLU 196 HA -0.14 0.16 0.60 -0.75 4.29 4.16 1xywA15 GLU 196 HB2 -0.26 0.04 0.10 -0.04 2.09 1.93 1xywA15 GLU 196 HB3 -0.45 -0.02 -0.09 -0.04 1.99 1.39 1xywA15 GLU 196 HG2 -0.11 0.05 -0.12 -0.04 2.34 2.12 1xywA15 GLU 196 HG3 -0.13 -0.00 -0.00 -0.04 2.34 2.16 1xywA15 ASN 197 H -0.22 0.02 -0.06 -0.55 8.53 7.72 1xywA15 ASN 197 HA -0.18 -0.10 0.30 -0.75 4.76 4.03 1xywA15 ASN 197 HB2 -0.05 0.05 -0.05 -0.04 2.88 2.79 1xywA15 ASN 197 HB3 -0.02 0.02 -0.02 -0.04 2.79 2.72 1xywA15 ASN 197 HD21 -0.07 0.07 -0.27 -0.04 7.03 6.72 1xywA15 ASN 197 HD22 -0.05 0.13 -0.01 -0.04 7.74 7.77 1xywA15 PHE 198 H 0.07 0.03 0.08 -0.55 8.34 7.96 1xywA15 PHE 198 HA 0.05 0.17 0.29 -0.75 4.62 4.37 1xywA15 PHE 198 HB2 0.06 -0.01 0.01 -0.04 3.15 3.17 1xywA15 PHE 198 HB3 0.09 -0.11 0.06 -0.04 3.06 3.06 1xywA15 PHE 198 HD2 0.08 -0.04 -0.04 -0.04 7.28 7.24 1xywA15 PHE 198 HE2 0.03 0.08 -0.08 -0.04 7.38 7.38 1xywA15 PHE 198 HZ 0.03 0.12 -0.01 -0.04 7.32 7.42 1xywA15 THR 199 H 0.24 0.07 0.21 -0.55 8.28 8.25 1xywA15 THR 199 HA 0.09 0.26 0.70 -0.75 4.39 4.68 1xywA15 THR 199 HB 0.07 -0.12 0.13 -0.04 4.32 4.35 1xywA15 THR 199 HG23 0.07 0.08 -0.01 -0.04 1.22 1.33 1xywA15 GLU 200 H 0.05 0.28 0.18 -0.55 8.60 8.56 1xywA15 GLU 200 HA 0.02 0.12 0.46 -0.75 4.29 4.14 1xywA15 GLU 200 HB2 0.02 -0.02 0.16 -0.04 2.09 2.21 1xywA15 GLU 200 HB3 0.01 0.06 -0.03 -0.04 1.99 1.98 1xywA15 GLU 200 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 1xywA15 GLU 200 HG3 0.01 0.03 0.06 -0.04 2.34 2.41 1xywA15 THR 201 H 0.03 0.12 -0.17 -0.55 8.28 7.71 1xywA15 THR 201 HA -0.02 0.11 0.41 -0.75 4.39 4.14 1xywA15 THR 201 HB 0.04 -0.01 0.05 -0.04 4.32 4.37 1xywA15 THR 201 HG23 -0.03 0.03 -0.04 -0.04 1.22 1.14 1xywA15 ASP 202 H 0.07 0.13 -0.33 -0.55 8.40 7.72 1xywA15 ASP 202 HA 0.10 0.12 0.52 -0.75 4.63 4.60 1xywA15 ASP 202 HB2 0.21 -0.01 0.14 -0.04 2.71 3.01 1xywA15 ASP 202 HB3 0.14 0.08 0.20 -0.04 2.70 3.07 1xywA15 ILE 203 H 0.01 0.60 0.00 -0.55 8.25 8.31 1xywA15 ILE 203 HA -0.09 0.03 0.40 -0.75 4.18 3.76 1xywA15 ILE 203 HB -0.00 0.06 0.16 -0.04 1.89 2.07 1xywA15 ILE 203 HG12 0.05 0.02 -0.07 -0.04 1.49 1.46 1xywA15 ILE 203 HG13 0.04 -0.01 -0.12 -0.04 1.21 1.09 1xywA15 ILE 203 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.81 1xywA15 ILE 203 HD13 0.02 0.00 -0.06 -0.04 0.88 0.81 1xywA15 LYS 204 H -0.04 0.33 -0.52 -0.55 8.42 7.63 1xywA15 LYS 204 HA -0.06 0.02 0.36 -0.75 4.32 3.89 1xywA15 LYS 204 HB2 -0.05 0.03 0.21 -0.04 1.87 2.02 1xywA15 LYS 204 HB3 -0.05 -0.03 -0.03 -0.04 1.79 1.65 1xywA15 LYS 204 HG2 -0.03 -0.03 0.00 -0.04 1.46 1.36 1xywA15 LYS 204 HG3 -0.03 0.02 -0.01 -0.04 1.46 1.39 1xywA15 LYS 204 HD2 -0.02 -0.04 -0.13 -0.04 1.69 1.46 1xywA15 LYS 204 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1xywA15 LYS 204 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1xywA15 LYS 204 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1xywA15 MET 205 H -0.13 0.53 0.03 -0.55 8.47 8.36 1xywA15 MET 205 HA -0.21 -0.03 0.47 -0.75 4.52 4.00 1xywA15 MET 205 HB2 -0.10 0.11 0.21 -0.04 2.15 2.33 1xywA15 MET 205 HB3 -0.01 -0.01 0.02 -0.04 2.03 1.99 1xywA15 MET 205 HG2 -0.31 -0.02 0.12 -0.04 2.63 2.38 1xywA15 MET 205 HG3 -0.10 -0.00 0.05 -0.04 2.56 2.47 1xywA15 MET 205 HE3 -0.44 -0.01 0.03 -0.04 2.10 1.64 1xywA15 MET 206 H -0.34 0.65 -0.23 -0.55 8.47 8.01 1xywA15 MET 206 HA -0.59 0.06 0.41 -0.75 4.52 3.63 1xywA15 MET 206 HB2 -0.60 0.08 0.04 -0.04 2.15 1.63 1xywA15 MET 206 HB3 -0.24 0.02 0.14 -0.04 2.03 1.91 1xywA15 MET 206 HG2 -0.17 -0.07 -0.14 -0.04 2.63 2.20 1xywA15 MET 206 HG3 -0.31 0.03 0.04 -0.04 2.56 2.28 1xywA15 MET 206 HE3 -0.15 -0.01 -0.07 -0.04 2.10 1.83 1xywA15 GLU 207 H -0.15 0.81 0.06 -0.55 8.60 8.78 1xywA15 GLU 207 HA -0.12 -0.05 0.29 -0.75 4.29 3.66 1xywA15 GLU 207 HB2 -0.09 0.12 0.14 -0.04 2.09 2.23 1xywA15 GLU 207 HB3 -0.11 -0.06 0.03 -0.04 1.99 1.81 1xywA15 GLU 207 HG2 -0.09 -0.07 0.00 -0.04 2.34 2.14 1xywA15 GLU 207 HG3 -0.08 0.11 0.11 -0.04 2.34 2.43 1xywA15 ARG 208 H -0.07 0.47 -0.43 -0.55 8.46 7.87 1xywA15 ARG 208 HA -0.13 0.01 0.57 -0.75 4.34 4.03 1xywA15 ARG 208 HB2 0.12 0.21 0.15 -0.04 1.90 2.34 1xywA15 ARG 208 HB3 -0.14 0.00 0.03 -0.04 1.80 1.65 1xywA15 ARG 208 HG2 -0.38 -0.09 -0.00 -0.04 1.67 1.16 1xywA15 ARG 208 HG3 -0.22 -0.04 0.04 -0.04 1.67 1.41 1xywA15 ARG 208 HD2 -0.06 -0.01 -0.00 -0.04 3.22 3.11 1xywA15 ARG 208 HD3 0.09 0.04 -0.01 -0.04 3.22 3.30 1xywA15 VAL 209 H -0.12 0.50 -0.00 -0.55 8.24 8.07 1xywA15 VAL 209 HA -0.17 -0.03 0.35 -0.75 4.13 3.53 1xywA15 VAL 209 HB -0.11 0.04 0.12 -0.04 2.12 2.13 1xywA15 VAL 209 HG13 -0.00 0.05 0.03 -0.04 0.97 1.00 1xywA15 VAL 209 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1xywA15 VAL 210 H -0.12 0.81 -0.05 -0.55 8.24 8.33 1xywA15 VAL 210 HA -0.08 0.04 0.27 -0.75 4.13 3.61 1xywA15 VAL 210 HB -0.11 0.01 0.00 -0.04 2.12 1.98 1xywA15 VAL 210 HG13 -0.07 -0.01 -0.02 -0.04 0.97 0.82 1xywA15 VAL 210 HG23 -0.09 0.04 -0.02 -0.04 0.95 0.84 1xywA15 GLU 211 H -0.13 0.54 -0.32 -0.55 8.60 8.15 1xywA15 GLU 211 HA -0.18 -0.04 0.42 -0.75 4.29 3.74 1xywA15 GLU 211 HB2 -0.17 0.10 0.17 -0.04 2.09 2.15 1xywA15 GLU 211 HB3 -0.15 0.21 0.21 -0.04 1.99 2.23 1xywA15 GLU 211 HG2 -0.13 -0.03 -0.15 -0.04 2.34 1.99 1xywA15 GLU 211 HG3 -0.18 -0.10 0.00 -0.04 2.34 2.02 1xywA15 GLN 212 H -0.12 0.45 -0.24 -0.55 8.47 8.01 1xywA15 GLN 212 HA -0.08 -0.02 0.32 -0.75 4.36 3.83 1xywA15 GLN 212 HB2 -0.10 0.19 0.17 -0.04 2.15 2.36 1xywA15 GLN 212 HB3 -0.09 -0.06 0.04 -0.04 2.02 1.87 1xywA15 GLN 212 HG2 -0.14 -0.00 0.06 -0.04 2.40 2.28 1xywA15 GLN 212 HG3 -0.18 0.01 0.01 -0.04 2.39 2.19 1xywA15 GLN 212 HE21 -0.10 -0.02 -0.03 -0.04 6.97 6.77 1xywA15 GLN 212 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.53 1xywA15 MET 213 H -0.07 0.63 -0.07 -0.55 8.47 8.42 1xywA15 MET 213 HA -0.03 -0.02 0.42 -0.75 4.52 4.14 1xywA15 MET 213 HB2 -0.05 0.08 0.06 -0.04 2.15 2.19 1xywA15 MET 213 HB3 -0.03 -0.02 -0.14 -0.04 2.03 1.80 1xywA15 MET 213 HG2 -0.03 -0.12 -0.01 -0.04 2.63 2.43 1xywA15 MET 213 HG3 -0.04 0.21 -0.05 -0.04 2.56 2.63 1xywA15 MET 213 HE3 -0.04 0.02 -0.23 -0.04 2.10 1.81 1xywA15 CYS 214 H -0.07 0.77 -0.14 -0.55 8.50 8.51 1xywA15 CYS 214 HA 0.04 -0.02 0.34 -0.75 4.58 4.18 1xywA15 CYS 214 HB2 -0.20 0.17 0.19 -0.04 2.97 3.09 1xywA15 CYS 214 HB3 -0.45 -0.12 -0.01 -0.04 2.97 2.35 1xywA15 ILE 215 H -0.03 0.58 -0.15 -0.55 8.25 8.10 1xywA15 ILE 215 HA 0.15 -0.06 0.33 -0.75 4.18 3.84 1xywA15 ILE 215 HB -0.02 0.16 0.17 -0.04 1.89 2.16 1xywA15 ILE 215 HG12 -0.03 -0.11 0.02 -0.04 1.49 1.32 1xywA15 ILE 215 HG13 -0.07 0.08 0.09 -0.04 1.21 1.27 1xywA15 ILE 215 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.82 1xywA15 ILE 215 HD13 -0.07 -0.02 -0.09 -0.04 0.88 0.66 1xywA15 THR 216 H 0.00 0.63 -0.09 -0.55 8.28 8.28 1xywA15 THR 216 HA 0.01 -0.02 0.48 -0.75 4.39 4.11 1xywA15 THR 216 HB -0.01 0.13 0.19 -0.04 4.32 4.59 1xywA15 THR 216 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.07 1xywA15 GLN 217 H 0.00 0.75 -0.07 -0.55 8.47 8.61 1xywA15 GLN 217 HA -0.01 0.02 0.27 -0.75 4.36 3.88 1xywA15 GLN 217 HB2 -0.03 0.15 0.08 -0.04 2.15 2.31 1xywA15 GLN 217 HB3 -0.13 0.00 0.06 -0.04 2.02 1.90 1xywA15 GLN 217 HG2 0.01 0.09 0.04 -0.04 2.40 2.50 1xywA15 GLN 217 HG3 0.01 -0.04 0.03 -0.04 2.39 2.36 1xywA15 GLN 217 HE21 0.06 -0.01 0.05 -0.04 6.97 7.03 1xywA15 GLN 217 HE22 0.03 0.08 0.08 -0.04 7.69 7.84 1xywA15 TYR 218 H 0.01 0.65 -0.08 -0.55 8.29 8.33 1xywA15 TYR 218 HA -0.31 -0.02 0.38 -0.75 4.56 3.87 1xywA15 TYR 218 HB2 -1.02 0.03 0.10 -0.04 3.06 2.13 1xywA15 TYR 218 HB3 -0.17 0.11 0.15 -0.04 2.98 3.04 1xywA15 TYR 218 HD2 -0.85 0.05 -0.14 -0.04 7.15 6.17 1xywA15 TYR 218 HE2 -0.18 0.02 -0.06 -0.04 6.85 6.59 1xywA15 GLN 219 H 0.11 0.61 -0.13 -0.55 8.47 8.51 1xywA15 GLN 219 HA 0.04 -0.05 0.40 -0.75 4.36 4.00 1xywA15 GLN 219 HB2 0.04 0.24 0.25 -0.04 2.15 2.64 1xywA15 GLN 219 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 1xywA15 GLN 219 HG2 0.07 -0.07 0.05 -0.04 2.40 2.41 1xywA15 GLN 219 HG3 0.12 0.03 0.10 -0.04 2.39 2.60 1xywA15 GLN 219 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 1xywA15 GLN 219 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1xywA15 ARG 220 H -0.02 0.57 -0.17 -0.55 8.46 8.29 1xywA15 ARG 220 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 1xywA15 ARG 220 HB2 -0.01 0.14 0.17 -0.04 1.90 2.16 1xywA15 ARG 220 HB3 0.00 -0.06 0.05 -0.04 1.80 1.75 1xywA15 ARG 220 HG2 -0.00 0.06 0.12 -0.04 1.67 1.81 1xywA15 ARG 220 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 1xywA15 ARG 220 HD2 0.00 -0.04 0.04 -0.04 3.22 3.18 1xywA15 ARG 220 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.15 1xywA15 GLU 221 H -0.09 0.48 -0.11 -0.55 8.60 8.33 1xywA15 GLU 221 HA -0.02 0.05 0.43 -0.75 4.29 3.99 1xywA15 GLU 221 HB2 -0.17 0.10 0.18 -0.04 2.09 2.16 1xywA15 GLU 221 HB3 -0.06 -0.09 0.07 -0.04 1.99 1.86 1xywA15 GLU 221 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1xywA15 GLU 221 HG3 0.04 0.18 0.06 -0.04 2.34 2.58 1xywA15 SER 222 H -0.30 0.75 0.04 -0.55 8.46 8.40 1xywA15 SER 222 HA -0.29 0.01 0.42 -0.75 4.49 3.87 1xywA15 SER 222 HB2 -0.56 0.07 0.03 -0.04 3.95 3.45 1xywA15 SER 222 HB3 -0.10 0.08 0.10 -0.04 3.93 3.96 1xywA15 GLU 223 H -0.03 0.60 -0.17 -0.55 8.60 8.47 1xywA15 GLU 223 HA 0.11 0.01 0.63 -0.75 4.29 4.28 1xywA15 GLU 223 HB2 0.02 0.19 0.21 -0.04 2.09 2.47 1xywA15 GLU 223 HB3 0.06 -0.08 0.09 -0.04 1.99 2.02 1xywA15 GLU 223 HG2 0.03 -0.08 0.05 -0.04 2.34 2.31 1xywA15 GLU 223 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1xywA15 ALA 224 H 0.03 0.55 0.01 -0.55 8.40 8.45 1xywA15 ALA 224 HA 0.05 -0.00 0.34 -0.75 4.34 3.97 1xywA15 ALA 224 HB3 0.03 0.00 0.15 -0.04 1.41 1.55 1xywA15 TYR 225 H 0.19 0.27 -0.60 -0.55 8.29 7.60 1xywA15 TYR 225 HA 0.00 0.05 0.56 -0.75 4.56 4.42 1xywA15 TYR 225 HB2 -0.03 -0.09 0.07 -0.04 3.06 2.96 1xywA15 TYR 225 HB3 -0.03 0.13 0.15 -0.04 2.98 3.19 1xywA15 TYR 225 HD2 0.03 0.04 -0.10 -0.04 7.15 7.08 1xywA15 TYR 225 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.78 1xywA15 TYR 226 H 0.24 0.37 -0.27 -0.55 8.29 8.08 1xywA15 TYR 226 HA -0.06 0.11 0.61 -0.75 4.56 4.47 1xywA15 TYR 226 HB2 0.16 0.09 0.10 -0.04 3.06 3.37 1xywA15 TYR 226 HB3 0.06 -0.03 0.29 -0.04 2.98 3.26 1xywA15 TYR 226 HD2 0.04 -0.00 0.02 -0.04 7.15 7.17 1xywA15 TYR 226 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.80 1xywA15 GLN 227 H 0.16 0.47 0.21 -0.55 8.47 8.76 1xywA15 GLN 227 HA 0.02 -0.12 0.31 -0.75 4.36 3.82 1xywA15 GLN 227 HB2 -0.04 0.11 -0.11 -0.04 2.15 2.07 1xywA15 GLN 227 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 1xywA15 GLN 227 HG2 0.04 -0.08 -0.03 -0.04 2.40 2.30 1xywA15 GLN 227 HG3 0.04 0.09 -0.00 -0.04 2.39 2.47 1xywA15 GLN 227 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.86 1xywA15 GLN 227 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1xywA15 ARG 228 H -0.25 -0.05 -0.06 -0.55 8.46 7.54 1xywA15 ARG 228 HA -0.21 0.21 0.71 -0.75 4.34 4.30 1xywA15 ARG 228 HB2 -0.16 -0.14 0.03 -0.04 1.90 1.59 1xywA15 ARG 228 HB3 -0.16 0.03 -0.02 -0.04 1.80 1.60 1xywA15 ARG 228 HG2 -1.60 -0.03 -0.08 -0.04 1.67 -0.08 1xywA15 ARG 228 HG3 -0.50 -0.03 -0.01 -0.04 1.67 1.08 1xywA15 ARG 228 HD2 -0.24 -0.05 0.02 -0.04 3.22 2.91 1xywA15 ARG 228 HD3 -0.38 0.17 -0.05 -0.04 3.22 2.92 1xywA15 GLY 229 H -0.02 -0.17 0.03 -0.55 8.43 7.72 1xywA15 GLY 229 HA2 -0.01 0.08 0.28 -0.51 4.01 3.85 1xywA15 GLY 229 HA3 -0.02 0.15 0.49 -0.51 4.01 4.12 1xywA15 ALA 230 H 0.04 -0.05 0.15 -0.55 8.40 8.00 1xywA15 ALA 230 HA 0.05 0.12 0.70 -0.75 4.34 4.45 1xywA15 ALA 230 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1xywA15 SER 231 H 0.03 0.20 0.06 -0.55 8.46 8.21 1xywA15 SER 231 HA 0.01 0.24 0.60 -0.75 4.49 4.59 1xywA15 SER 231 HB2 0.01 -0.02 0.07 -0.04 3.95 3.98 1xywA15 SER 231 HB3 0.01 0.02 0.04 -0.04 3.93 3.96