============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 8 0.840 10.925 -3.271 -5.655 -99.200 -91.000 HIS 20 0.900 -8.650 15.431 2.107 -99.200 -91.000 PHE 21 1.000 -10.471 8.771 -2.383 -99.200 -91.000 TYR 25 0.840 -19.063 2.820 -2.501 -99.200 -91.000 TYR 29 0.840 -13.059 3.954 0.456 -99.200 -91.000 TYR 30 0.840 -9.942 0.746 1.072 -99.200 -91.000 TYR 35 0.840 -9.245 -2.927 11.804 -99.200 -91.000 TYR 37 0.840 -7.967 -3.032 2.105 -99.200 -91.000 TYR 42 0.840 5.724 -4.689 -0.023 -99.200 -91.000 TYR 43 0.840 12.412 1.467 1.893 -99.200 -91.000 TYR 49 0.840 16.109 12.614 -9.813 -99.200 -91.000 PHE 55 1.000 7.932 10.276 -6.350 -99.200 -91.000 HIS 67 0.900 -3.534 -8.113 -1.150 -99.200 -91.000 PHE 78 1.000 -8.196 -7.081 -3.940 -99.200 -91.000 TYR 98 0.840 11.120 6.896 -0.098 -99.200 -91.000 TYR 105 0.840 19.227 11.218 7.311 -99.200 -91.000 TYR 106 0.840 19.242 10.426 0.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xykA16 VAL 121 HA 0.02 -0.05 0.17 -0.75 4.13 3.51 1xykA16 VAL 121 HB 0.01 -0.00 0.04 -0.04 2.12 2.13 1xykA16 VAL 121 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 1xykA16 VAL 121 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 1xykA16 VAL 122 H 0.02 0.26 -0.06 -0.55 8.24 7.91 1xykA16 VAL 122 HA 0.02 -0.03 0.47 -0.75 4.13 3.83 1xykA16 VAL 122 HB 0.01 0.22 -0.02 -0.04 2.12 2.28 1xykA16 VAL 122 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 1xykA16 VAL 122 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1xykA16 GLY 123 H 0.02 -0.00 0.14 -0.55 8.43 8.05 1xykA16 GLY 123 HA2 0.05 0.22 0.64 -0.51 4.01 4.42 1xykA16 GLY 123 HA3 0.06 0.01 0.28 -0.51 4.01 3.85 1xykA16 GLY 124 H 0.02 -0.03 0.18 -0.55 8.43 8.05 1xykA16 GLY 124 HA2 0.00 0.03 0.34 -0.51 4.01 3.86 1xykA16 GLY 124 HA3 -0.00 0.14 0.50 -0.51 4.01 4.14 1xykA16 LEU 125 H 0.02 0.01 -0.02 -0.55 8.37 7.83 1xykA16 LEU 125 HA -0.06 0.14 0.78 -0.75 4.35 4.46 1xykA16 LEU 125 HB2 -0.00 -0.00 0.02 -0.04 1.64 1.61 1xykA16 LEU 125 HB3 0.10 0.06 -0.22 -0.04 1.64 1.54 1xykA16 LEU 125 HG 0.06 -0.07 -0.08 -0.04 1.64 1.52 1xykA16 LEU 125 HD13 0.06 0.01 -0.34 -0.04 0.93 0.61 1xykA16 LEU 125 HD23 0.19 0.02 -0.10 -0.04 0.89 0.95 1xykA16 GLY 126 H -0.11 0.15 0.12 -0.55 8.43 8.05 1xykA16 GLY 126 HA2 -0.02 0.12 0.28 -0.51 4.01 3.88 1xykA16 GLY 126 HA3 -0.05 -0.01 0.29 -0.51 4.01 3.74 1xykA16 GLY 127 H 0.05 -0.11 0.07 -0.55 8.43 7.89 1xykA16 GLY 127 HA2 0.05 0.09 0.14 -0.51 4.01 3.78 1xykA16 GLY 127 HA3 0.07 0.09 0.53 -0.51 4.01 4.19 1xykA16 TYR 128 H 0.28 -0.17 0.12 -0.55 8.29 7.96 1xykA16 TYR 128 HA -0.01 0.09 0.49 -0.75 4.56 4.38 1xykA16 TYR 128 HB2 -0.03 -0.06 0.06 -0.04 3.06 2.99 1xykA16 TYR 128 HB3 0.10 0.04 0.01 -0.04 2.98 3.09 1xykA16 TYR 128 HD2 0.04 -0.04 -0.17 -0.04 7.15 6.93 1xykA16 TYR 128 HE2 0.02 0.05 -0.04 -0.04 6.85 6.85 1xykA16 MET 129 H -0.05 0.51 0.33 -0.55 8.47 8.71 1xykA16 MET 129 HA 0.00 0.14 0.43 -0.75 4.52 4.34 1xykA16 MET 129 HB2 -0.66 -0.05 -0.02 -0.04 2.15 1.38 1xykA16 MET 129 HB3 -0.23 -0.05 0.13 -0.04 2.03 1.85 1xykA16 MET 129 HG2 -0.15 0.04 0.06 -0.04 2.63 2.54 1xykA16 MET 129 HG3 -0.28 0.10 0.25 -0.04 2.56 2.58 1xykA16 MET 129 HE3 -0.82 -0.01 -0.23 -0.04 2.10 1.00 1xykA16 LEU 130 H 0.01 0.18 0.12 -0.55 8.37 8.13 1xykA16 LEU 130 HA 0.00 0.18 0.85 -0.75 4.35 4.64 1xykA16 LEU 130 HB2 0.06 -0.00 -0.09 -0.04 1.64 1.56 1xykA16 LEU 130 HB3 0.04 -0.05 0.14 -0.04 1.64 1.73 1xykA16 LEU 130 HG 0.00 -0.04 -0.03 -0.04 1.64 1.53 1xykA16 LEU 130 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 1xykA16 LEU 130 HD23 -0.16 0.04 -0.02 -0.04 0.89 0.71 1xykA16 GLY 131 H 0.06 0.65 0.32 -0.55 8.43 8.91 1xykA16 GLY 131 HA2 0.13 0.02 0.61 -0.51 4.01 4.26 1xykA16 GLY 131 HA3 -0.00 -0.04 0.33 -0.51 4.01 3.79 1xykA16 SER 132 H -0.04 0.03 0.12 -0.55 8.46 8.02 1xykA16 SER 132 HA -0.00 0.06 0.36 -0.75 4.49 4.15 1xykA16 SER 132 HB2 -0.02 0.03 -0.22 -0.04 3.95 3.70 1xykA16 SER 132 HB3 -0.01 0.06 0.08 -0.04 3.93 4.02 1xykA16 ALA 133 H -0.00 0.12 0.19 -0.55 8.40 8.16 1xykA16 ALA 133 HA -0.01 0.34 0.92 -0.75 4.34 4.84 1xykA16 ALA 133 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 1xykA16 MET 134 H 0.00 0.68 0.19 -0.55 8.47 8.79 1xykA16 MET 134 HA 0.01 0.11 0.73 -0.75 4.52 4.61 1xykA16 MET 134 HB2 0.01 -0.09 0.11 -0.04 2.15 2.13 1xykA16 MET 134 HB3 -0.00 -0.05 -0.16 -0.04 2.03 1.77 1xykA16 MET 134 HG2 0.01 0.05 -0.25 -0.04 2.63 2.40 1xykA16 MET 134 HG3 0.01 0.01 -0.11 -0.04 2.56 2.42 1xykA16 MET 134 HE3 0.00 -0.04 -0.12 -0.04 2.10 1.90 1xykA16 SER 135 H 0.01 0.10 0.10 -0.55 8.46 8.13 1xykA16 SER 135 HA 0.02 0.09 0.84 -0.75 4.49 4.69 1xykA16 SER 135 HB2 0.01 -0.04 0.10 -0.04 3.95 3.98 1xykA16 SER 135 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.84 1xykA16 ARG 136 H 0.04 0.09 0.11 -0.55 8.46 8.16 1xykA16 ARG 136 HA 0.04 0.07 0.49 -0.75 4.34 4.18 1xykA16 ARG 136 HB2 0.07 0.07 -0.01 -0.04 1.90 1.99 1xykA16 ARG 136 HB3 0.07 0.07 0.05 -0.04 1.80 1.94 1xykA16 ARG 136 HG2 0.10 -0.01 0.03 -0.04 1.67 1.74 1xykA16 ARG 136 HG3 0.05 -0.10 0.09 -0.04 1.67 1.68 1xykA16 ARG 136 HD2 0.08 0.15 -0.13 -0.04 3.22 3.28 1xykA16 ARG 136 HD3 0.10 -0.11 -0.11 -0.04 3.22 3.06 1xykA16 PRO 137 HA 0.02 0.14 0.55 -0.51 4.44 4.64 1xykA16 PRO 137 HB2 -0.01 -0.09 -0.01 -0.04 2.28 2.13 1xykA16 PRO 137 HB3 0.01 0.07 0.03 -0.04 2.02 2.08 1xykA16 PRO 137 HG2 0.03 -0.06 -0.09 -0.04 2.03 1.87 1xykA16 PRO 137 HG3 0.01 0.04 -0.05 -0.04 2.03 1.99 1xykA16 PRO 137 HD2 0.04 0.08 0.16 -0.04 3.68 3.92 1xykA16 PRO 137 HD3 0.02 0.22 0.15 -0.04 3.65 4.00 1xykA16 LEU 138 H -0.01 0.19 -0.06 -0.55 8.37 7.95 1xykA16 LEU 138 HA 0.05 0.04 0.34 -0.75 4.35 4.03 1xykA16 LEU 138 HB2 0.04 0.16 -0.22 -0.04 1.64 1.58 1xykA16 LEU 138 HB3 0.03 -0.03 0.03 -0.04 1.64 1.62 1xykA16 LEU 138 HG 0.05 0.01 -0.05 -0.04 1.64 1.62 1xykA16 LEU 138 HD13 0.05 -0.00 -0.29 -0.04 0.93 0.64 1xykA16 LEU 138 HD23 0.10 0.02 0.02 -0.04 0.89 0.99 1xykA16 ILE 139 H -0.05 0.13 0.02 -0.55 8.25 7.79 1xykA16 ILE 139 HA -0.40 0.10 0.63 -0.75 4.18 3.76 1xykA16 ILE 139 HB -0.47 -0.02 0.05 -0.04 1.89 1.41 1xykA16 ILE 139 HG12 -0.14 0.04 -0.06 -0.04 1.49 1.30 1xykA16 ILE 139 HG13 -0.16 0.01 -0.08 -0.04 1.21 0.94 1xykA16 ILE 139 HG23 -0.69 0.01 -0.14 -0.04 0.93 0.08 1xykA16 ILE 139 HD13 0.02 -0.00 -0.13 -0.04 0.88 0.72 1xykA16 HIS 140 H -0.84 0.20 0.12 -0.55 8.41 7.34 1xykA16 HIS 140 HA -0.13 0.08 0.75 -0.75 4.63 4.57 1xykA16 HIS 140 HB2 -0.07 -0.03 0.03 -0.04 3.26 3.16 1xykA16 HIS 140 HB3 -0.06 0.07 0.06 -0.04 3.20 3.23 1xykA16 HIS 140 HD2 -0.10 0.00 0.09 -0.04 6.97 6.92 1xykA16 HIS 140 HE1 -0.04 0.03 0.04 -0.04 7.75 7.73 1xykA16 PHE 141 H 0.02 0.18 0.14 -0.55 8.34 8.13 1xykA16 PHE 141 HA 0.00 0.18 0.56 -0.75 4.62 4.62 1xykA16 PHE 141 HB2 -0.05 -0.06 -0.12 -0.04 3.15 2.87 1xykA16 PHE 141 HB3 -0.07 -0.02 -0.03 -0.04 3.06 2.91 1xykA16 PHE 141 HD2 -0.06 0.06 0.09 -0.04 7.28 7.32 1xykA16 PHE 141 HE2 -0.07 -0.01 -0.01 -0.04 7.38 7.25 1xykA16 PHE 141 HZ -0.12 -0.04 -0.02 -0.04 7.32 7.10 1xykA16 GLY 142 H 0.12 0.02 -0.08 -0.55 8.43 7.94 1xykA16 GLY 142 HA2 0.06 0.05 0.28 -0.51 4.01 3.90 1xykA16 GLY 142 HA3 0.06 0.11 0.39 -0.51 4.01 4.06 1xykA16 ASN 143 H 0.14 -0.05 -0.40 -0.55 8.53 7.67 1xykA16 ASN 143 HA 0.06 0.21 0.50 -0.75 4.76 4.78 1xykA16 ASN 143 HB2 0.05 -0.04 -0.38 -0.04 2.88 2.47 1xykA16 ASN 143 HB3 0.05 -0.31 -0.03 -0.04 2.79 2.46 1xykA16 ASN 143 HD21 -0.02 0.11 -0.01 -0.04 7.03 7.07 1xykA16 ASN 143 HD22 0.01 -0.15 0.03 -0.04 7.74 7.59 1xykA16 ASP 144 H 0.09 0.04 0.07 -0.55 8.40 8.04 1xykA16 ASP 144 HA 0.09 0.30 0.91 -0.75 4.63 5.18 1xykA16 ASP 144 HB2 0.07 0.05 0.09 -0.04 2.71 2.88 1xykA16 ASP 144 HB3 0.10 0.01 0.10 -0.04 2.70 2.87 1xykA16 TYR 145 H 0.18 0.09 0.15 -0.55 8.29 8.16 1xykA16 TYR 145 HA 0.08 0.17 0.29 -0.75 4.56 4.35 1xykA16 TYR 145 HB2 0.03 0.12 0.12 -0.04 3.06 3.29 1xykA16 TYR 145 HB3 0.01 -0.04 0.20 -0.04 2.98 3.11 1xykA16 TYR 145 HD2 0.01 0.00 0.02 -0.04 7.15 7.14 1xykA16 TYR 145 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 1xykA16 GLU 146 H -0.04 0.08 -0.02 -0.55 8.60 8.07 1xykA16 GLU 146 HA -0.93 0.10 0.35 -0.75 4.29 3.05 1xykA16 GLU 146 HB2 -0.16 -0.07 0.05 -0.04 2.09 1.87 1xykA16 GLU 146 HB3 -0.47 0.09 0.02 -0.04 1.99 1.59 1xykA16 GLU 146 HG2 -0.67 0.03 0.04 -0.04 2.34 1.70 1xykA16 GLU 146 HG3 -0.25 -0.04 0.02 -0.04 2.34 2.04 1xykA16 ASP 147 H 0.10 0.09 -1.08 -0.55 8.40 6.96 1xykA16 ASP 147 HA 0.50 0.17 0.67 -0.75 4.63 5.22 1xykA16 ASP 147 HB2 0.16 0.01 -0.12 -0.04 2.71 2.71 1xykA16 ASP 147 HB3 0.15 0.13 -0.04 -0.04 2.70 2.90 1xykA16 ARG 148 H 0.16 0.55 0.14 -0.55 8.46 8.76 1xykA16 ARG 148 HA 0.06 0.09 0.40 -0.75 4.34 4.13 1xykA16 ARG 148 HB2 0.11 0.09 0.11 -0.04 1.90 2.17 1xykA16 ARG 148 HB3 0.14 -0.04 0.08 -0.04 1.80 1.95 1xykA16 ARG 148 HG2 0.08 0.01 -0.12 -0.04 1.67 1.59 1xykA16 ARG 148 HG3 0.07 0.03 0.01 -0.04 1.67 1.73 1xykA16 ARG 148 HD2 0.08 -0.02 -0.04 -0.04 3.22 3.21 1xykA16 ARG 148 HD3 0.11 -0.04 -0.06 -0.04 3.22 3.19 1xykA16 TYR 149 H 0.21 0.68 0.12 -0.55 8.29 8.74 1xykA16 TYR 149 HA 0.04 0.04 0.32 -0.75 4.56 4.21 1xykA16 TYR 149 HB2 -0.16 -0.00 0.01 -0.04 3.06 2.87 1xykA16 TYR 149 HB3 -0.64 0.08 0.05 -0.04 2.98 2.42 1xykA16 TYR 149 HD2 -0.33 0.02 -0.27 -0.04 7.15 6.53 1xykA16 TYR 149 HE2 -0.97 0.07 -0.11 -0.04 6.85 5.80 1xykA16 TYR 150 H -3.02 0.14 -0.12 -0.55 8.29 4.74 1xykA16 TYR 150 HA -0.24 0.05 0.40 -0.75 4.56 4.02 1xykA16 TYR 150 HB2 -1.33 0.01 0.07 -0.04 3.06 1.77 1xykA16 TYR 150 HB3 -0.26 0.09 -0.01 -0.04 2.98 2.76 1xykA16 TYR 150 HD2 0.01 0.00 -0.08 -0.04 7.15 7.03 1xykA16 TYR 150 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.74 1xykA16 ARG 151 H -0.32 0.14 -0.34 -0.55 8.46 7.40 1xykA16 ARG 151 HA 0.01 0.02 0.46 -0.75 4.34 4.07 1xykA16 ARG 151 HB2 -0.01 0.08 0.22 -0.04 1.90 2.15 1xykA16 ARG 151 HB3 0.02 -0.03 0.07 -0.04 1.80 1.82 1xykA16 ARG 151 HG2 0.02 -0.07 0.04 -0.04 1.67 1.62 1xykA16 ARG 151 HG3 0.05 -0.02 0.01 -0.04 1.67 1.67 1xykA16 ARG 151 HD2 0.03 0.01 0.04 -0.04 3.22 3.27 1xykA16 ARG 151 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.19 1xykA16 GLU 152 H -0.03 0.36 -0.45 -0.55 8.60 7.94 1xykA16 GLU 152 HA 0.04 0.04 0.50 -0.75 4.29 4.12 1xykA16 GLU 152 HB2 0.05 0.08 0.17 -0.04 2.09 2.34 1xykA16 GLU 152 HB3 0.05 -0.05 0.04 -0.04 1.99 1.98 1xykA16 GLU 152 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.28 1xykA16 GLU 152 HG3 0.05 0.17 -0.08 -0.04 2.34 2.45 1xykA16 ASN 153 H 0.04 0.11 0.02 -0.55 8.53 8.15 1xykA16 ASN 153 HA 0.23 0.15 0.64 -0.75 4.76 5.02 1xykA16 ASN 153 HB2 0.05 -0.01 0.17 -0.04 2.88 3.04 1xykA16 ASN 153 HB3 0.08 0.11 -0.23 -0.04 2.79 2.70 1xykA16 ASN 153 HD21 0.03 -0.06 -0.09 -0.04 7.03 6.86 1xykA16 ASN 153 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.62 1xykA16 MET 154 H 0.06 0.68 0.19 -0.55 8.47 8.85 1xykA16 MET 154 HA -0.06 0.01 0.23 -0.75 4.52 3.95 1xykA16 MET 154 HB2 -0.09 -0.02 0.12 -0.04 2.15 2.11 1xykA16 MET 154 HB3 0.00 -0.10 0.21 -0.04 2.03 2.10 1xykA16 MET 154 HG2 0.09 0.07 0.00 -0.04 2.63 2.75 1xykA16 MET 154 HG3 0.09 0.03 -0.26 -0.04 2.56 2.38 1xykA16 MET 154 HE3 0.06 -0.01 -0.15 -0.04 2.10 1.96 1xykA16 TYR 155 H 0.27 0.12 -0.46 -0.55 8.29 7.68 1xykA16 TYR 155 HA 0.01 0.05 0.33 -0.75 4.56 4.20 1xykA16 TYR 155 HB2 -0.00 0.02 0.11 -0.04 3.06 3.15 1xykA16 TYR 155 HB3 -0.00 -0.02 0.07 -0.04 2.98 2.99 1xykA16 TYR 155 HD2 -0.01 -0.04 -0.15 -0.04 7.15 6.90 1xykA16 TYR 155 HE2 -0.02 -0.00 0.00 -0.04 6.85 6.79 1xykA16 ARG 156 H -0.51 0.14 -0.56 -0.55 8.46 6.98 1xykA16 ARG 156 HA -0.24 0.09 0.57 -0.75 4.34 4.02 1xykA16 ARG 156 HB2 -0.48 -0.01 -0.00 -0.04 1.90 1.36 1xykA16 ARG 156 HB3 -0.32 -0.03 0.10 -0.04 1.80 1.52 1xykA16 ARG 156 HG2 -0.79 -0.01 -0.03 -0.04 1.67 0.80 1xykA16 ARG 156 HG3 -1.20 0.10 0.05 -0.04 1.67 0.57 1xykA16 ARG 156 HD2 -0.35 -0.02 0.01 -0.04 3.22 2.83 1xykA16 ARG 156 HD3 -0.27 -0.02 0.01 -0.04 3.22 2.90 1xykA16 TYR 157 H -0.05 0.51 -0.11 -0.55 8.29 8.10 1xykA16 TYR 157 HA -0.11 0.07 0.70 -0.75 4.56 4.47 1xykA16 TYR 157 HB2 -0.18 0.13 0.11 -0.04 3.06 3.08 1xykA16 TYR 157 HB3 -0.13 0.03 0.11 -0.04 2.98 2.94 1xykA16 TYR 157 HD2 -0.36 0.08 0.12 -0.04 7.15 6.95 1xykA16 TYR 157 HE2 -0.44 -0.06 0.00 -0.04 6.85 6.31 1xykA16 PRO 158 HA 0.04 0.10 0.44 -0.51 4.44 4.51 1xykA16 PRO 158 HB2 0.01 0.05 0.07 -0.04 2.28 2.37 1xykA16 PRO 158 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 1xykA16 PRO 158 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 1xykA16 PRO 158 HG3 0.09 0.05 0.09 -0.04 2.03 2.21 1xykA16 PRO 158 HD2 0.09 0.01 0.22 -0.04 3.68 3.96 1xykA16 PRO 158 HD3 0.08 0.14 0.20 -0.04 3.65 4.03 1xykA16 ASP 159 H 0.02 0.17 0.08 -0.55 8.40 8.12 1xykA16 ASP 159 HA 0.02 0.13 0.60 -0.75 4.63 4.63 1xykA16 ASP 159 HB2 0.02 -0.01 -0.14 -0.04 2.71 2.55 1xykA16 ASP 159 HB3 0.04 -0.02 -0.03 -0.04 2.70 2.66 1xykA16 GLN 160 H -0.02 0.31 -0.21 -0.55 8.47 8.00 1xykA16 GLN 160 HA -0.04 0.23 0.44 -0.75 4.36 4.23 1xykA16 GLN 160 HB2 -0.17 -0.05 -0.13 -0.04 2.15 1.76 1xykA16 GLN 160 HB3 -0.09 0.19 -0.02 -0.04 2.02 2.06 1xykA16 GLN 160 HG2 -0.02 0.11 -0.25 -0.04 2.40 2.19 1xykA16 GLN 160 HG3 -0.03 -0.14 -0.16 -0.04 2.39 2.01 1xykA16 GLN 160 HE21 -0.04 0.44 -0.29 -0.04 6.97 7.05 1xykA16 GLN 160 HE22 -0.02 -0.09 -0.10 -0.04 7.69 7.44 1xykA16 VAL 161 H -0.08 0.19 0.10 -0.55 8.24 7.90 1xykA16 VAL 161 HA -0.12 0.17 0.63 -0.75 4.13 4.06 1xykA16 VAL 161 HB 0.12 -0.05 0.12 -0.04 2.12 2.27 1xykA16 VAL 161 HG13 0.03 0.04 -0.20 -0.04 0.97 0.79 1xykA16 VAL 161 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.68 1xykA16 TYR 162 H 0.33 0.18 0.19 -0.55 8.29 8.43 1xykA16 TYR 162 HA 0.26 0.30 0.89 -0.75 4.56 5.26 1xykA16 TYR 162 HB2 0.11 -0.08 0.00 -0.04 3.06 3.05 1xykA16 TYR 162 HB3 0.21 0.06 -0.03 -0.04 2.98 3.18 1xykA16 TYR 162 HD2 0.07 0.06 -0.05 -0.04 7.15 7.19 1xykA16 TYR 162 HE2 0.04 0.04 -0.02 -0.04 6.85 6.87 1xykA16 TYR 163 H 0.29 0.32 0.09 -0.55 8.29 8.45 1xykA16 TYR 163 HA 0.30 0.15 0.66 -0.75 4.56 4.91 1xykA16 TYR 163 HB2 0.25 -0.00 0.09 -0.04 3.06 3.36 1xykA16 TYR 163 HB3 0.26 0.07 -0.37 -0.04 2.98 2.90 1xykA16 TYR 163 HD2 0.04 0.03 -0.26 -0.04 7.15 6.91 1xykA16 TYR 163 HE2 -0.07 0.06 -0.36 -0.04 6.85 6.44 1xykA16 ARG 164 H 0.17 0.33 0.19 -0.55 8.46 8.60 1xykA16 ARG 164 HA -0.33 0.14 0.40 -0.75 4.34 3.80 1xykA16 ARG 164 HB2 -0.17 -0.05 -0.08 -0.04 1.90 1.56 1xykA16 ARG 164 HB3 -0.15 0.13 -0.05 -0.04 1.80 1.70 1xykA16 ARG 164 HG2 -0.29 0.04 -0.01 -0.04 1.67 1.37 1xykA16 ARG 164 HG3 -0.30 0.07 0.20 -0.04 1.67 1.60 1xykA16 ARG 164 HD2 -0.82 -0.03 -0.14 -0.04 3.22 2.19 1xykA16 ARG 164 HD3 -0.69 -0.13 -0.39 -0.04 3.22 1.96 1xykA16 PRO 165 HA 0.08 0.03 0.53 -0.51 4.44 4.57 1xykA16 PRO 165 HB2 -0.00 0.06 0.03 -0.04 2.28 2.33 1xykA16 PRO 165 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1xykA16 PRO 165 HG2 -0.04 0.07 0.11 -0.04 2.03 2.13 1xykA16 PRO 165 HG3 -0.05 0.07 0.07 -0.04 2.03 2.08 1xykA16 PRO 165 HD2 -0.12 0.12 0.15 -0.04 3.68 3.79 1xykA16 PRO 165 HD3 -0.16 0.13 0.11 -0.04 3.65 3.70 1xykA16 VAL 166 H 0.08 0.22 0.21 -0.55 8.24 8.20 1xykA16 VAL 166 HA 0.00 0.15 0.53 -0.75 4.13 4.06 1xykA16 VAL 166 HB 0.07 0.04 0.03 -0.04 2.12 2.22 1xykA16 VAL 166 HG13 0.10 0.05 0.03 -0.04 0.97 1.10 1xykA16 VAL 166 HG23 0.02 -0.04 -0.21 -0.04 0.95 0.68 1xykA16 ASP 167 H -0.21 0.05 -0.10 -0.55 8.40 7.59 1xykA16 ASP 167 HA -0.53 0.04 0.22 -0.75 4.63 3.61 1xykA16 ASP 167 HB2 -0.01 0.17 -0.39 -0.04 2.71 2.44 1xykA16 ASP 167 HB3 0.08 0.03 0.13 -0.04 2.70 2.90 1xykA16 GLN 168 H -0.19 -0.07 -0.57 -0.55 8.47 7.10 1xykA16 GLN 168 HA -0.10 0.17 0.33 -0.75 4.36 4.00 1xykA16 GLN 168 HB2 -0.08 0.20 0.00 -0.04 2.15 2.22 1xykA16 GLN 168 HB3 -0.08 -0.17 0.05 -0.04 2.02 1.78 1xykA16 GLN 168 HG2 -0.73 -0.03 -0.09 -0.04 2.40 1.51 1xykA16 GLN 168 HG3 -0.25 0.06 0.05 -0.04 2.39 2.21 1xykA16 GLN 168 HE21 -0.03 0.08 -0.01 -0.04 6.97 6.97 1xykA16 GLN 168 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1xykA16 TYR 169 H 0.00 0.19 -0.01 -0.55 8.29 7.92 1xykA16 TYR 169 HA -0.06 0.22 0.57 -0.75 4.56 4.54 1xykA16 TYR 169 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.10 1xykA16 TYR 169 HB3 -0.08 -0.11 -0.20 -0.04 2.98 2.56 1xykA16 TYR 169 HD2 -0.04 0.06 0.01 -0.04 7.15 7.15 1xykA16 TYR 169 HE2 -0.01 0.04 0.01 -0.04 6.85 6.85 1xykA16 SER 170 H -0.00 0.43 0.14 -0.55 8.46 8.47 1xykA16 SER 170 HA -0.07 0.06 0.59 -0.75 4.49 4.31 1xykA16 SER 170 HB2 0.05 0.11 0.07 -0.04 3.95 4.14 1xykA16 SER 170 HB3 0.11 -0.01 0.04 -0.04 3.93 4.03 1xykA16 ASN 171 H -0.10 0.16 -0.19 -0.55 8.53 7.84 1xykA16 ASN 171 HA -1.61 0.04 0.56 -0.75 4.76 3.00 1xykA16 ASN 171 HB2 -0.22 0.01 0.03 -0.04 2.88 2.66 1xykA16 ASN 171 HB3 -0.44 0.05 -0.03 -0.04 2.79 2.33 1xykA16 ASN 171 HD21 -0.07 0.01 -0.01 -0.04 7.03 6.91 1xykA16 ASN 171 HD22 -1.07 -0.04 0.02 -0.04 7.74 6.61 1xykA16 GLN 172 H -1.20 0.06 -0.12 -0.55 8.47 6.66 1xykA16 GLN 172 HA -0.37 0.23 0.44 -0.75 4.36 3.90 1xykA16 GLN 172 HB2 -0.89 0.18 0.01 -0.04 2.15 1.41 1xykA16 GLN 172 HB3 -0.21 -0.13 0.10 -0.04 2.02 1.73 1xykA16 GLN 172 HG2 -0.60 0.03 0.07 -0.04 2.40 1.86 1xykA16 GLN 172 HG3 -0.29 -0.05 0.07 -0.04 2.39 2.08 1xykA16 GLN 172 HE21 -0.53 -0.02 0.02 -0.04 6.97 6.40 1xykA16 GLN 172 HE22 -0.39 0.06 0.02 -0.04 7.69 7.33 1xykA16 ASN 173 H -0.00 0.05 0.15 -0.55 8.53 8.17 1xykA16 ASN 173 HA 0.17 0.25 0.81 -0.75 4.76 5.24 1xykA16 ASN 173 HB2 -0.01 0.12 0.04 -0.04 2.88 2.99 1xykA16 ASN 173 HB3 -0.02 -0.06 0.19 -0.04 2.79 2.86 1xykA16 ASN 173 HD21 0.01 -0.10 -0.01 -0.04 7.03 6.90 1xykA16 ASN 173 HD22 -0.00 0.05 -0.07 -0.04 7.74 7.69 1xykA16 ASN 174 H 0.06 0.16 0.19 -0.55 8.53 8.39 1xykA16 ASN 174 HA 0.01 0.08 0.30 -0.75 4.76 4.39 1xykA16 ASN 174 HB2 0.05 0.08 0.08 -0.04 2.88 3.04 1xykA16 ASN 174 HB3 0.03 0.07 0.13 -0.04 2.79 2.97 1xykA16 ASN 174 HD21 0.10 0.05 -0.35 -0.04 7.03 6.79 1xykA16 ASN 174 HD22 0.12 0.06 -0.07 -0.04 7.74 7.81 1xykA16 PHE 175 H 0.39 -0.06 -0.42 -0.55 8.34 7.70 1xykA16 PHE 175 HA -0.03 0.14 0.34 -0.75 4.62 4.32 1xykA16 PHE 175 HB2 -0.20 0.22 -0.04 -0.04 3.15 3.09 1xykA16 PHE 175 HB3 -0.08 -0.01 -0.11 -0.04 3.06 2.82 1xykA16 PHE 175 HD2 -0.17 0.01 -0.26 -0.04 7.28 6.82 1xykA16 PHE 175 HE2 -0.08 0.15 -0.07 -0.04 7.38 7.34 1xykA16 PHE 175 HZ -0.05 0.07 -0.00 -0.04 7.32 7.29 1xykA16 VAL 176 H -1.73 0.17 -0.13 -0.55 8.24 6.00 1xykA16 VAL 176 HA -0.53 0.14 0.44 -0.75 4.13 3.42 1xykA16 VAL 176 HB -1.78 0.02 0.08 -0.04 2.12 0.40 1xykA16 VAL 176 HG13 -0.41 0.07 0.06 -0.04 0.97 0.65 1xykA16 VAL 176 HG23 -0.29 0.02 0.05 -0.04 0.95 0.69 1xykA16 ARG 177 H -0.26 0.28 -0.09 -0.55 8.46 7.84 1xykA16 ARG 177 HA -0.11 0.03 0.30 -0.75 4.34 3.81 1xykA16 ARG 177 HB2 -0.07 0.07 0.06 -0.04 1.90 1.92 1xykA16 ARG 177 HB3 -0.04 0.05 0.05 -0.04 1.80 1.82 1xykA16 ARG 177 HG2 -0.03 0.00 -0.02 -0.04 1.67 1.58 1xykA16 ARG 177 HG3 -0.04 -0.00 0.02 -0.04 1.67 1.60 1xykA16 ARG 177 HD2 -0.06 -0.02 0.03 -0.04 3.22 3.13 1xykA16 ARG 177 HD3 -0.07 0.01 0.01 -0.04 3.22 3.13 1xykA16 ASP 178 H -0.05 0.69 -0.16 -0.55 8.40 8.34 1xykA16 ASP 178 HA -0.00 0.02 0.52 -0.75 4.63 4.41 1xykA16 ASP 178 HB2 0.08 0.16 0.11 -0.04 2.71 3.01 1xykA16 ASP 178 HB3 0.16 -0.02 0.14 -0.04 2.70 2.94 1xykA16 CYS 179 H -0.06 0.24 -0.45 -0.55 8.50 7.69 1xykA16 CYS 179 HA 0.10 0.20 0.96 -0.75 4.58 5.08 1xykA16 CYS 179 HB2 0.04 0.09 0.19 -0.04 2.97 3.26 1xykA16 CYS 179 HB3 -0.04 -0.00 0.23 -0.04 2.97 3.11 1xykA16 VAL 180 H -0.07 0.63 0.15 -0.55 8.24 8.40 1xykA16 VAL 180 HA -0.03 0.04 0.23 -0.75 4.13 3.62 1xykA16 VAL 180 HB -0.07 0.01 0.18 -0.04 2.12 2.20 1xykA16 VAL 180 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.84 1xykA16 VAL 180 HG23 -0.08 0.05 0.05 -0.04 0.95 0.93 1xykA16 ASN 181 H -0.07 0.42 0.02 -0.55 8.53 8.36 1xykA16 ASN 181 HA -0.07 0.01 0.35 -0.75 4.76 4.29 1xykA16 ASN 181 HB2 -0.07 0.07 0.08 -0.04 2.88 2.92 1xykA16 ASN 181 HB3 -0.07 -0.01 0.01 -0.04 2.79 2.68 1xykA16 ASN 181 HD21 -0.05 0.36 0.14 -0.04 7.03 7.43 1xykA16 ASN 181 HD22 -0.04 -0.05 0.04 -0.04 7.74 7.65 1xykA16 ILE 182 H -0.13 0.22 -0.41 -0.55 8.25 7.38 1xykA16 ILE 182 HA -0.26 0.02 0.47 -0.75 4.18 3.66 1xykA16 ILE 182 HB -0.38 0.22 0.10 -0.04 1.89 1.79 1xykA16 ILE 182 HG12 -0.25 0.12 0.04 -0.04 1.49 1.35 1xykA16 ILE 182 HG13 -1.04 0.00 0.03 -0.04 1.21 0.17 1xykA16 ILE 182 HG23 -1.04 -0.02 -0.05 -0.04 0.93 -0.22 1xykA16 ILE 182 HD13 -0.22 -0.04 -0.08 -0.04 0.88 0.51 1xykA16 THR 183 H -0.07 0.59 -0.00 -0.55 8.28 8.25 1xykA16 THR 183 HA -0.02 0.03 0.51 -0.75 4.39 4.16 1xykA16 THR 183 HB 0.05 0.07 0.20 -0.04 4.32 4.60 1xykA16 THR 183 HG23 0.21 -0.00 0.03 -0.04 1.22 1.42 1xykA16 VAL 184 H -0.05 0.68 -0.04 -0.55 8.24 8.29 1xykA16 VAL 184 HA -0.04 0.04 0.51 -0.75 4.13 3.89 1xykA16 VAL 184 HB -0.07 0.09 0.14 -0.04 2.12 2.24 1xykA16 VAL 184 HG13 -0.09 -0.03 -0.03 -0.04 0.97 0.78 1xykA16 VAL 184 HG23 -0.07 0.00 -0.02 -0.04 0.95 0.82 1xykA16 LYS 185 H -0.10 0.69 -0.05 -0.55 8.42 8.41 1xykA16 LYS 185 HA -0.06 -0.15 0.42 -0.75 4.32 3.78 1xykA16 LYS 185 HB2 -0.17 0.08 0.34 -0.04 1.87 2.08 1xykA16 LYS 185 HB3 -0.13 -0.03 0.03 -0.04 1.79 1.62 1xykA16 LYS 185 HG2 -0.07 -0.09 0.08 -0.04 1.46 1.35 1xykA16 LYS 185 HG3 -0.09 0.11 0.10 -0.04 1.46 1.54 1xykA16 LYS 185 HD2 -0.13 -0.02 -0.06 -0.04 1.69 1.44 1xykA16 LYS 185 HD3 -0.10 -0.01 0.00 -0.04 1.68 1.54 1xykA16 LYS 185 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1xykA16 LYS 185 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 1xykA16 GLN 186 H -0.18 0.58 -0.20 -0.55 8.47 8.11 1xykA16 GLN 186 HA -0.11 0.03 0.48 -0.75 4.36 4.00 1xykA16 GLN 186 HB2 -0.34 0.15 0.19 -0.04 2.15 2.12 1xykA16 GLN 186 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 1xykA16 GLN 186 HG2 -0.55 0.02 0.06 -0.04 2.40 1.89 1xykA16 GLN 186 HG3 -0.24 -0.08 0.22 -0.04 2.39 2.26 1xykA16 GLN 186 HE21 -3.15 0.06 -0.04 -0.04 6.97 3.81 1xykA16 GLN 186 HE22 -0.81 -0.10 -0.09 -0.04 7.69 6.65 1xykA16 HIS 187 H 0.06 0.43 -0.45 -0.55 8.41 7.91 1xykA16 HIS 187 HA 0.04 0.18 0.85 -0.75 4.63 4.95 1xykA16 HIS 187 HB2 0.03 0.07 0.08 -0.04 3.26 3.40 1xykA16 HIS 187 HB3 -0.06 -0.05 0.18 -0.04 3.20 3.23 1xykA16 HIS 187 HD2 0.10 0.06 0.02 -0.04 6.97 7.09 1xykA16 HIS 187 HE1 0.41 -0.02 0.01 -0.04 7.75 8.11 1xykA16 THR 188 H 0.03 0.69 0.21 -0.55 8.28 8.67 1xykA16 THR 188 HA 0.06 0.01 0.35 -0.75 4.39 4.06 1xykA16 THR 188 HB -0.00 -0.02 0.03 -0.04 4.32 4.29 1xykA16 THR 188 HG23 -0.07 0.01 0.00 -0.04 1.22 1.13 1xykA16 VAL 189 H -0.03 0.45 0.13 -0.55 8.24 8.24 1xykA16 VAL 189 HA -0.01 -0.03 0.33 -0.75 4.13 3.66 1xykA16 VAL 189 HB -0.04 0.18 0.07 -0.04 2.12 2.28 1xykA16 VAL 189 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.80 1xykA16 VAL 189 HG23 -0.04 -0.04 0.09 -0.04 0.95 0.91 1xykA16 THR 190 H -0.04 0.25 -0.41 -0.55 8.28 7.53 1xykA16 THR 190 HA -0.03 0.00 0.38 -0.75 4.39 3.99 1xykA16 THR 190 HB -0.09 0.08 0.06 -0.04 4.32 4.33 1xykA16 THR 190 HG23 -0.12 -0.03 -0.09 -0.04 1.22 0.95 1xykA16 THR 191 H -0.03 0.50 -0.29 -0.55 8.28 7.91 1xykA16 THR 191 HA -0.02 0.13 0.37 -0.75 4.39 4.11 1xykA16 THR 191 HB 0.09 -0.13 0.07 -0.04 4.32 4.31 1xykA16 THR 191 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.07 1xykA16 THR 192 H 0.01 0.70 0.06 -0.55 8.28 8.50 1xykA16 THR 192 HA 0.02 -0.09 0.46 -0.75 4.39 4.02 1xykA16 THR 192 HB -0.00 0.19 0.15 -0.04 4.32 4.62 1xykA16 THR 192 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 1xykA16 THR 193 H -0.01 0.48 -0.40 -0.55 8.28 7.80 1xykA16 THR 193 HA -0.00 -0.01 0.36 -0.75 4.39 3.99 1xykA16 THR 193 HB -0.01 0.30 0.11 -0.04 4.32 4.68 1xykA16 THR 193 HG23 -0.01 -0.03 0.04 -0.04 1.22 1.18 1xykA16 LYS 194 H -0.00 0.32 -0.55 -0.55 8.42 7.64 1xykA16 LYS 194 HA -0.01 0.11 0.83 -0.75 4.32 4.49 1xykA16 LYS 194 HB2 -0.01 0.02 0.03 -0.04 1.87 1.87 1xykA16 LYS 194 HB3 -0.01 -0.05 -0.04 -0.04 1.79 1.65 1xykA16 LYS 194 HG2 -0.01 0.01 -0.52 -0.04 1.46 0.90 1xykA16 LYS 194 HG3 -0.02 0.02 -0.10 -0.04 1.46 1.32 1xykA16 LYS 194 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.56 1xykA16 LYS 194 HD3 -0.01 0.00 0.05 -0.04 1.68 1.69 1xykA16 LYS 194 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.89 1xykA16 LYS 194 HE3 -0.01 0.07 -0.02 -0.04 2.99 3.00 1xykA16 GLY 195 H 0.00 0.56 0.12 -0.55 8.43 8.56 1xykA16 GLY 195 HA2 0.00 -0.04 0.42 -0.51 4.01 3.89 1xykA16 GLY 195 HA3 -0.00 0.10 0.58 -0.51 4.01 4.18 1xykA16 GLU 196 H 0.02 0.09 0.09 -0.55 8.60 8.26 1xykA16 GLU 196 HA 0.07 0.08 0.53 -0.75 4.29 4.21 1xykA16 GLU 196 HB2 0.14 -0.05 -0.01 -0.04 2.09 2.12 1xykA16 GLU 196 HB3 0.07 -0.00 -0.26 -0.04 1.99 1.75 1xykA16 GLU 196 HG2 0.04 0.04 0.06 -0.04 2.34 2.44 1xykA16 GLU 196 HG3 0.05 -0.01 -0.08 -0.04 2.34 2.26 1xykA16 ASN 197 H 0.10 0.19 0.06 -0.55 8.53 8.33 1xykA16 ASN 197 HA 0.00 0.10 0.73 -0.75 4.76 4.84 1xykA16 ASN 197 HB2 -0.10 -0.04 0.01 -0.04 2.88 2.71 1xykA16 ASN 197 HB3 -0.04 0.16 -0.27 -0.04 2.79 2.59 1xykA16 ASN 197 HD21 -0.19 0.02 0.03 -0.04 7.03 6.85 1xykA16 ASN 197 HD22 -0.20 -0.05 -0.02 -0.04 7.74 7.43 1xykA16 PHE 198 H 0.10 0.28 0.16 -0.55 8.34 8.32 1xykA16 PHE 198 HA 0.07 0.13 0.57 -0.75 4.62 4.64 1xykA16 PHE 198 HB2 0.06 -0.03 -0.18 -0.04 3.15 2.96 1xykA16 PHE 198 HB3 0.06 -0.03 -0.00 -0.04 3.06 3.05 1xykA16 PHE 198 HD2 0.11 -0.17 -0.06 -0.04 7.28 7.11 1xykA16 PHE 198 HE2 0.27 0.00 0.00 -0.04 7.38 7.61 1xykA16 PHE 198 HZ 0.22 0.05 0.02 -0.04 7.32 7.56 1xykA16 THR 199 H 0.35 0.18 0.18 -0.55 8.28 8.44 1xykA16 THR 199 HA 0.09 0.26 0.88 -0.75 4.39 4.87 1xykA16 THR 199 HB 0.08 -0.15 0.10 -0.04 4.32 4.30 1xykA16 THR 199 HG23 0.07 0.06 -0.08 -0.04 1.22 1.23 1xykA16 GLU 200 H 0.05 0.26 0.17 -0.55 8.60 8.53 1xykA16 GLU 200 HA 0.02 0.13 0.51 -0.75 4.29 4.20 1xykA16 GLU 200 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 1xykA16 GLU 200 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1xykA16 GLU 200 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 1xykA16 GLU 200 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1xykA16 THR 201 H 0.03 0.08 -0.11 -0.55 8.28 7.73 1xykA16 THR 201 HA -0.08 0.15 0.54 -0.75 4.39 4.23 1xykA16 THR 201 HB 0.07 -0.05 0.13 -0.04 4.32 4.42 1xykA16 THR 201 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 1xykA16 ASP 202 H 0.08 0.07 -0.11 -0.55 8.40 7.90 1xykA16 ASP 202 HA 0.01 0.07 0.32 -0.75 4.63 4.27 1xykA16 ASP 202 HB2 0.23 -0.02 0.12 -0.04 2.71 2.99 1xykA16 ASP 202 HB3 0.33 0.01 0.08 -0.04 2.70 3.07 1xykA16 MET 203 H 0.03 0.25 -0.50 -0.55 8.47 7.70 1xykA16 MET 203 HA -0.07 0.06 0.55 -0.75 4.52 4.30 1xykA16 MET 203 HB2 -0.00 0.02 0.18 -0.04 2.15 2.31 1xykA16 MET 203 HB3 -0.04 -0.00 0.01 -0.04 2.03 1.95 1xykA16 MET 203 HG2 -0.02 -0.07 -0.03 -0.04 2.63 2.47 1xykA16 MET 203 HG3 0.04 -0.01 -0.12 -0.04 2.56 2.43 1xykA16 MET 203 HE3 -0.21 -0.01 0.04 -0.04 2.10 1.88 1xykA16 LYS 204 H -0.08 0.50 -0.06 -0.55 8.42 8.23 1xykA16 LYS 204 HA -0.09 0.04 0.52 -0.75 4.32 4.04 1xykA16 LYS 204 HB2 -0.12 0.16 0.26 -0.04 1.87 2.12 1xykA16 LYS 204 HB3 -0.23 0.02 0.08 -0.04 1.79 1.61 1xykA16 LYS 204 HG2 -0.13 -0.00 0.04 -0.04 1.46 1.33 1xykA16 LYS 204 HG3 -0.10 -0.03 0.09 -0.04 1.46 1.38 1xykA16 LYS 204 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.63 1xykA16 LYS 204 HD3 -0.07 -0.01 0.07 -0.04 1.68 1.63 1xykA16 LYS 204 HE2 -0.07 0.00 0.03 -0.04 2.99 2.91 1xykA16 LYS 204 HE3 -0.06 0.00 0.02 -0.04 2.99 2.92 1xykA16 ILE 205 H -0.21 0.31 -0.33 -0.55 8.25 7.47 1xykA16 ILE 205 HA -0.17 0.07 0.55 -0.75 4.18 3.88 1xykA16 ILE 205 HB -0.48 0.06 0.09 -0.04 1.89 1.52 1xykA16 ILE 205 HG12 -0.99 0.01 -0.02 -0.04 1.49 0.45 1xykA16 ILE 205 HG13 -0.55 0.16 0.05 -0.04 1.21 0.83 1xykA16 ILE 205 HG23 -0.18 0.00 0.03 -0.04 0.93 0.74 1xykA16 ILE 205 HD13 -1.50 -0.01 -0.02 -0.04 0.88 -0.69 1xykA16 MET 206 H -0.06 0.61 0.07 -0.55 8.47 8.54 1xykA16 MET 206 HA -0.03 0.03 0.51 -0.75 4.52 4.27 1xykA16 MET 206 HB2 -0.12 0.02 0.24 -0.04 2.15 2.25 1xykA16 MET 206 HB3 -0.14 -0.01 0.06 -0.04 2.03 1.90 1xykA16 MET 206 HG2 -0.16 -0.03 0.09 -0.04 2.63 2.48 1xykA16 MET 206 HG3 -0.02 0.08 0.08 -0.04 2.56 2.65 1xykA16 MET 206 HE3 -0.66 -0.02 0.01 -0.04 2.10 1.38 1xykA16 GLU 207 H -0.07 0.54 -0.24 -0.55 8.60 8.28 1xykA16 GLU 207 HA -0.05 -0.02 0.48 -0.75 4.29 3.95 1xykA16 GLU 207 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.07 1xykA16 GLU 207 HB3 -0.06 0.19 0.19 -0.04 1.99 2.28 1xykA16 GLU 207 HG2 -0.03 0.03 -0.18 -0.04 2.34 2.12 1xykA16 GLU 207 HG3 -0.05 -0.08 -0.01 -0.04 2.34 2.17 1xykA16 ARG 208 H -0.02 0.44 -0.11 -0.55 8.46 8.22 1xykA16 ARG 208 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1xykA16 ARG 208 HB2 0.11 0.07 0.25 -0.04 1.90 2.28 1xykA16 ARG 208 HB3 0.16 -0.04 -0.06 -0.04 1.80 1.82 1xykA16 ARG 208 HG2 0.38 -0.02 0.01 -0.04 1.67 2.00 1xykA16 ARG 208 HG3 0.07 -0.04 0.05 -0.04 1.67 1.71 1xykA16 ARG 208 HD2 0.01 -0.07 0.03 -0.04 3.22 3.15 1xykA16 ARG 208 HD3 0.02 0.09 0.04 -0.04 3.22 3.34 1xykA16 VAL 209 H 0.04 0.77 -0.01 -0.55 8.24 8.49 1xykA16 VAL 209 HA 0.04 -0.03 0.42 -0.75 4.13 3.81 1xykA16 VAL 209 HB 0.06 0.07 0.14 -0.04 2.12 2.34 1xykA16 VAL 209 HG13 0.06 0.01 -0.06 -0.04 0.97 0.94 1xykA16 VAL 209 HG23 0.18 -0.01 0.01 -0.04 0.95 1.09 1xykA16 VAL 210 H -0.01 0.71 0.00 -0.55 8.24 8.39 1xykA16 VAL 210 HA 0.01 0.05 0.41 -0.75 4.13 3.84 1xykA16 VAL 210 HB -0.02 0.16 0.19 -0.04 2.12 2.40 1xykA16 VAL 210 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 1xykA16 VAL 210 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.93 1xykA16 GLU 211 H -0.02 0.64 -0.19 -0.55 8.60 8.49 1xykA16 GLU 211 HA -0.06 -0.05 0.48 -0.75 4.29 3.91 1xykA16 GLU 211 HB2 -0.05 0.00 0.15 -0.04 2.09 2.15 1xykA16 GLU 211 HB3 -0.03 0.12 0.23 -0.04 1.99 2.28 1xykA16 GLU 211 HG2 -0.05 0.00 -0.11 -0.04 2.34 2.14 1xykA16 GLU 211 HG3 -0.11 -0.10 0.07 -0.04 2.34 2.16 1xykA16 GLN 212 H -0.01 0.75 0.06 -0.55 8.47 8.72 1xykA16 GLN 212 HA -0.01 -0.03 0.34 -0.75 4.36 3.91 1xykA16 GLN 212 HB2 -0.04 -0.03 0.11 -0.04 2.15 2.15 1xykA16 GLN 212 HB3 -0.01 0.12 0.16 -0.04 2.02 2.25 1xykA16 GLN 212 HG2 -0.01 0.04 -0.18 -0.04 2.40 2.21 1xykA16 GLN 212 HG3 -0.01 -0.08 0.08 -0.04 2.39 2.35 1xykA16 GLN 212 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 1xykA16 GLN 212 HE22 -0.06 0.02 -0.04 -0.04 7.69 7.56 1xykA16 MET 213 H 0.01 0.62 -0.28 -0.55 8.47 8.26 1xykA16 MET 213 HA 0.02 0.01 0.46 -0.75 4.52 4.25 1xykA16 MET 213 HB2 0.02 0.09 0.10 -0.04 2.15 2.31 1xykA16 MET 213 HB3 0.01 -0.08 -0.13 -0.04 2.03 1.79 1xykA16 MET 213 HG2 0.02 -0.04 -0.02 -0.04 2.63 2.54 1xykA16 MET 213 HG3 0.02 0.12 -0.01 -0.04 2.56 2.65 1xykA16 MET 213 HE3 0.01 0.01 -0.16 -0.04 2.10 1.91 1xykA16 CYS 214 H 0.02 0.65 -0.14 -0.55 8.50 8.47 1xykA16 CYS 214 HA 0.11 -0.02 0.43 -0.75 4.58 4.35 1xykA16 CYS 214 HB2 0.01 0.03 0.17 -0.04 2.97 3.14 1xykA16 CYS 214 HB3 -0.03 0.18 0.24 -0.04 2.97 3.32 1xykA16 VAL 215 H 0.03 0.46 -0.15 -0.55 8.24 8.02 1xykA16 VAL 215 HA 0.12 -0.00 0.37 -0.75 4.13 3.86 1xykA16 VAL 215 HB 0.04 0.13 0.14 -0.04 2.12 2.39 1xykA16 VAL 215 HG13 0.08 -0.01 -0.01 -0.04 0.97 0.98 1xykA16 VAL 215 HG23 0.05 0.05 0.03 -0.04 0.95 1.05 1xykA16 THR 216 H 0.04 0.67 -0.12 -0.55 8.28 8.32 1xykA16 THR 216 HA 0.04 -0.02 0.27 -0.75 4.39 3.92 1xykA16 THR 216 HB 0.02 0.10 0.16 -0.04 4.32 4.55 1xykA16 THR 216 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1xykA16 GLN 217 H 0.05 0.76 -0.15 -0.55 8.47 8.58 1xykA16 GLN 217 HA -0.04 0.00 0.35 -0.75 4.36 3.93 1xykA16 GLN 217 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 1xykA16 GLN 217 HB3 0.04 0.16 0.17 -0.04 2.02 2.35 1xykA16 GLN 217 HG2 -0.19 -0.04 -0.05 -0.04 2.40 2.09 1xykA16 GLN 217 HG3 -0.42 -0.01 -0.20 -0.04 2.39 1.73 1xykA16 GLN 217 HE21 -0.31 -0.00 -0.02 -0.04 6.97 6.59 1xykA16 GLN 217 HE22 -0.12 0.00 0.10 -0.04 7.69 7.63 1xykA16 TYR 218 H 0.20 0.55 -0.21 -0.55 8.29 8.29 1xykA16 TYR 218 HA -0.06 -0.04 0.46 -0.75 4.56 4.17 1xykA16 TYR 218 HB2 0.03 0.21 0.18 -0.04 3.06 3.45 1xykA16 TYR 218 HB3 0.04 -0.07 0.00 -0.04 2.98 2.91 1xykA16 TYR 218 HD2 -0.01 0.08 -0.02 -0.04 7.15 7.16 1xykA16 TYR 218 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.77 1xykA16 GLN 219 H 0.14 0.83 0.01 -0.55 8.47 8.90 1xykA16 GLN 219 HA 0.09 -0.12 0.24 -0.75 4.36 3.82 1xykA16 GLN 219 HB2 0.06 0.10 0.03 -0.04 2.15 2.29 1xykA16 GLN 219 HB3 0.05 -0.03 0.00 -0.04 2.02 2.00 1xykA16 GLN 219 HG2 0.10 0.10 0.06 -0.04 2.40 2.62 1xykA16 GLN 219 HG3 0.06 -0.05 -0.07 -0.04 2.39 2.28 1xykA16 GLN 219 HE21 0.04 -0.03 -0.07 -0.04 6.97 6.87 1xykA16 GLN 219 HE22 0.04 0.03 -0.04 -0.04 7.69 7.68 1xykA16 LYS 220 H 0.03 0.48 -0.41 -0.55 8.42 7.96 1xykA16 LYS 220 HA 0.02 0.03 0.51 -0.75 4.32 4.12 1xykA16 LYS 220 HB2 -0.01 0.16 0.17 -0.04 1.87 2.14 1xykA16 LYS 220 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.71 1xykA16 LYS 220 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 1xykA16 LYS 220 HG3 0.01 0.12 0.02 -0.04 1.46 1.57 1xykA16 LYS 220 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1xykA16 LYS 220 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1xykA16 LYS 220 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 1xykA16 LYS 220 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1xykA16 GLU 221 H 0.01 0.17 -0.04 -0.55 8.60 8.20 1xykA16 GLU 221 HA 0.05 0.16 0.43 -0.75 4.29 4.17 1xykA16 GLU 221 HB2 0.09 -0.01 0.03 -0.04 2.09 2.16 1xykA16 GLU 221 HB3 0.03 0.14 -0.05 -0.04 1.99 2.07 1xykA16 GLU 221 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1xykA16 GLU 221 HG3 0.06 -0.02 -0.04 -0.04 2.34 2.29 1xykA16 SER 222 H -0.01 0.16 0.26 -0.55 8.46 8.33 1xykA16 SER 222 HA 0.13 0.06 0.22 -0.75 4.49 4.15 1xykA16 SER 222 HB2 -0.21 0.06 0.22 -0.04 3.95 3.97 1xykA16 SER 222 HB3 -0.30 -0.02 0.11 -0.04 3.93 3.69 1xykA16 GLU 223 H 0.15 0.66 -0.14 -0.55 8.60 8.72 1xykA16 GLU 223 HA 0.26 0.05 0.60 -0.75 4.29 4.44 1xykA16 GLU 223 HB2 0.21 0.01 -0.43 -0.04 2.09 1.84 1xykA16 GLU 223 HB3 0.13 0.06 -0.24 -0.04 1.99 1.89 1xykA16 GLU 223 HG2 0.27 -0.02 -0.09 -0.04 2.34 2.47 1xykA16 GLU 223 HG3 0.13 0.03 -0.12 -0.04 2.34 2.34 1xykA16 ALA 224 H 0.11 0.21 -0.34 -0.55 8.40 7.83 1xykA16 ALA 224 HA 0.05 0.00 0.39 -0.75 4.34 4.03 1xykA16 ALA 224 HB3 0.02 0.03 0.03 -0.04 1.41 1.46 1xykA16 TYR 225 H 0.23 0.11 -0.62 -0.55 8.29 7.45 1xykA16 TYR 225 HA -0.01 0.10 0.70 -0.75 4.56 4.59 1xykA16 TYR 225 HB2 0.06 0.05 0.06 -0.04 3.06 3.19 1xykA16 TYR 225 HB3 0.09 0.01 0.02 -0.04 2.98 3.06 1xykA16 TYR 225 HD2 -0.05 0.01 -0.07 -0.04 7.15 7.00 1xykA16 TYR 225 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.74 1xykA16 TYR 226 H 0.34 0.22 0.02 -0.55 8.29 8.33 1xykA16 TYR 226 HA 0.11 0.12 0.42 -0.75 4.56 4.45 1xykA16 TYR 226 HB2 0.12 0.16 0.22 -0.04 3.06 3.52 1xykA16 TYR 226 HB3 0.09 -0.11 0.08 -0.04 2.98 2.99 1xykA16 TYR 226 HD2 0.01 0.07 0.07 -0.04 7.15 7.26 1xykA16 TYR 226 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.76 1xykA16 GLN 227 H 0.14 0.39 -0.24 -0.55 8.47 8.22 1xykA16 GLN 227 HA 0.07 0.09 0.45 -0.75 4.36 4.21 1xykA16 GLN 227 HB2 0.09 0.12 0.01 -0.04 2.15 2.32 1xykA16 GLN 227 HB3 0.05 -0.19 0.12 -0.04 2.02 1.96 1xykA16 GLN 227 HG2 0.09 0.14 -0.01 -0.04 2.40 2.58 1xykA16 GLN 227 HG3 0.03 -0.09 -0.03 -0.04 2.39 2.25 1xykA16 GLN 227 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1xykA16 GLN 227 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1xykA16 ARG 228 H 0.03 0.01 0.06 -0.55 8.46 8.00 1xykA16 ARG 228 HA 0.01 -0.08 0.24 -0.75 4.34 3.76 1xykA16 ARG 228 HB2 0.01 0.42 0.05 -0.04 1.90 2.35 1xykA16 ARG 228 HB3 0.00 -0.20 0.23 -0.04 1.80 1.79 1xykA16 ARG 228 HG2 0.03 -0.05 -0.15 -0.04 1.67 1.46 1xykA16 ARG 228 HG3 0.02 0.07 -0.05 -0.04 1.67 1.67 1xykA16 ARG 228 HD2 0.01 0.09 0.01 -0.04 3.22 3.28 1xykA16 ARG 228 HD3 0.01 -0.17 0.08 -0.04 3.22 3.10 1xykA16 GLY 229 H -0.00 -0.11 0.16 -0.55 8.43 7.93 1xykA16 GLY 229 HA2 -0.02 0.05 0.23 -0.51 4.01 3.77 1xykA16 GLY 229 HA3 -0.01 0.28 0.73 -0.51 4.01 4.49 1xykA16 ALA 230 H -0.01 -0.17 0.12 -0.55 8.40 7.79 1xykA16 ALA 230 HA -0.01 0.18 0.40 -0.75 4.34 4.17 1xykA16 ALA 230 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 1xykA16 SER 231 H -0.00 -0.03 0.11 -0.55 8.46 7.99 1xykA16 SER 231 HA -0.01 0.17 0.02 -0.75 4.49 3.93 1xykA16 SER 231 HB2 -0.00 0.12 0.03 -0.04 3.95 4.06 1xykA16 SER 231 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.96