============================================================================= 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 10.889 -3.461 -5.429 -99.200 -91.000 HIS 20 0.900 -7.996 14.431 3.226 -99.200 -91.000 PHE 21 1.000 -10.282 8.260 -1.926 -99.200 -91.000 TYR 25 0.840 -19.747 3.238 -2.399 -99.200 -91.000 TYR 29 0.840 -16.012 -0.487 -1.068 -99.200 -91.000 TYR 30 0.840 -9.953 1.075 0.679 -99.200 -91.000 TYR 35 0.840 -9.714 -2.404 11.632 -99.200 -91.000 TYR 37 0.840 -8.430 -2.219 2.186 -99.200 -91.000 TYR 42 0.840 5.418 -4.702 -0.025 -99.200 -91.000 TYR 43 0.840 12.570 1.510 1.753 -99.200 -91.000 TYR 49 0.840 13.426 16.401 -7.028 -99.200 -91.000 PHE 55 1.000 6.942 11.545 -5.293 -99.200 -91.000 HIS 67 0.900 -3.235 -7.228 -2.078 -99.200 -91.000 PHE 78 1.000 -5.775 -6.110 -7.713 -99.200 -91.000 TYR 98 0.840 12.018 6.891 0.164 -99.200 -91.000 TYR 105 0.840 20.174 12.964 4.889 -99.200 -91.000 TYR 106 0.840 17.961 14.159 -1.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xykA18 VAL 121 HA 0.01 -0.08 0.17 -0.75 4.13 3.48 1xykA18 VAL 121 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 1xykA18 VAL 121 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 1xykA18 VAL 121 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 1xykA18 VAL 122 H 0.01 0.22 -0.07 -0.55 8.24 7.85 1xykA18 VAL 122 HA 0.02 0.02 0.54 -0.75 4.13 3.95 1xykA18 VAL 122 HB 0.01 0.21 -0.13 -0.04 2.12 2.17 1xykA18 VAL 122 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 1xykA18 VAL 122 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.88 1xykA18 GLY 123 H 0.01 0.13 0.01 -0.55 8.43 8.03 1xykA18 GLY 123 HA2 -0.02 0.04 0.22 -0.51 4.01 3.74 1xykA18 GLY 123 HA3 -0.00 0.17 0.78 -0.51 4.01 4.45 1xykA18 GLY 124 H -0.00 0.13 0.10 -0.55 8.43 8.12 1xykA18 GLY 124 HA2 -0.02 0.15 0.60 -0.51 4.01 4.23 1xykA18 GLY 124 HA3 -0.01 0.03 0.39 -0.51 4.01 3.92 1xykA18 LEU 125 H -0.05 0.49 0.10 -0.55 8.37 8.37 1xykA18 LEU 125 HA -0.16 0.09 0.65 -0.75 4.35 4.17 1xykA18 LEU 125 HB2 -0.08 0.09 -0.00 -0.04 1.64 1.61 1xykA18 LEU 125 HB3 -0.23 -0.12 0.05 -0.04 1.64 1.30 1xykA18 LEU 125 HG -0.06 0.09 -0.17 -0.04 1.64 1.46 1xykA18 LEU 125 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 1xykA18 LEU 125 HD23 -0.28 0.01 -0.20 -0.04 0.89 0.38 1xykA18 GLY 126 H -0.16 0.07 0.09 -0.55 8.43 7.88 1xykA18 GLY 126 HA2 -0.04 0.19 0.57 -0.51 4.01 4.23 1xykA18 GLY 126 HA3 -0.06 -0.02 0.24 -0.51 4.01 3.66 1xykA18 GLY 127 H -0.05 0.05 -0.12 -0.55 8.43 7.77 1xykA18 GLY 127 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 1xykA18 GLY 127 HA3 0.05 0.11 0.62 -0.51 4.01 4.28 1xykA18 TYR 128 H 0.23 0.08 -0.01 -0.55 8.29 8.04 1xykA18 TYR 128 HA -0.00 0.01 0.26 -0.75 4.56 4.07 1xykA18 TYR 128 HB2 -0.01 -0.11 -0.19 -0.04 3.06 2.70 1xykA18 TYR 128 HB3 0.12 0.10 0.24 -0.04 2.98 3.40 1xykA18 TYR 128 HD2 0.08 -0.01 -0.24 -0.04 7.15 6.94 1xykA18 TYR 128 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 1xykA18 MET 129 H 0.12 0.31 0.33 -0.55 8.47 8.68 1xykA18 MET 129 HA 0.02 0.17 0.41 -0.75 4.52 4.38 1xykA18 MET 129 HB2 -0.44 -0.09 -0.14 -0.04 2.15 1.44 1xykA18 MET 129 HB3 -0.17 0.00 0.08 -0.04 2.03 1.90 1xykA18 MET 129 HG2 -0.15 0.09 -0.01 -0.04 2.63 2.51 1xykA18 MET 129 HG3 -0.29 0.03 -0.03 -0.04 2.56 2.23 1xykA18 MET 129 HE3 -1.03 -0.02 -0.39 -0.04 2.10 0.62 1xykA18 LEU 130 H 0.09 0.20 0.13 -0.55 8.37 8.24 1xykA18 LEU 130 HA 0.17 0.16 0.93 -0.75 4.35 4.86 1xykA18 LEU 130 HB2 0.19 -0.00 -0.04 -0.04 1.64 1.74 1xykA18 LEU 130 HB3 0.10 -0.03 0.13 -0.04 1.64 1.80 1xykA18 LEU 130 HG 0.04 0.31 -0.12 -0.04 1.64 1.83 1xykA18 LEU 130 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 1xykA18 LEU 130 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 1xykA18 GLY 131 H 0.02 0.62 0.34 -0.55 8.43 8.87 1xykA18 GLY 131 HA2 0.08 0.03 0.53 -0.51 4.01 4.15 1xykA18 GLY 131 HA3 -0.08 -0.04 0.37 -0.51 4.01 3.76 1xykA18 SER 132 H -0.08 0.04 0.13 -0.55 8.46 8.00 1xykA18 SER 132 HA -0.01 0.10 0.54 -0.75 4.49 4.36 1xykA18 SER 132 HB2 -0.03 0.15 -0.07 -0.04 3.95 3.96 1xykA18 SER 132 HB3 -0.03 0.01 0.11 -0.04 3.93 3.98 1xykA18 ALA 133 H -0.01 0.12 0.16 -0.55 8.40 8.12 1xykA18 ALA 133 HA -0.02 0.35 0.81 -0.75 4.34 4.73 1xykA18 ALA 133 HB3 0.00 -0.00 0.09 -0.04 1.41 1.45 1xykA18 MET 134 H -0.01 0.56 0.16 -0.55 8.47 8.63 1xykA18 MET 134 HA -0.00 0.12 0.71 -0.75 4.52 4.59 1xykA18 MET 134 HB2 -0.01 -0.08 0.12 -0.04 2.15 2.13 1xykA18 MET 134 HB3 -0.02 -0.03 -0.11 -0.04 2.03 1.83 1xykA18 MET 134 HG2 -0.01 0.13 -0.15 -0.04 2.63 2.56 1xykA18 MET 134 HG3 -0.01 -0.05 -0.08 -0.04 2.56 2.38 1xykA18 MET 134 HE3 -0.04 -0.04 -0.07 -0.04 2.10 1.90 1xykA18 SER 135 H 0.00 0.07 0.08 -0.55 8.46 8.07 1xykA18 SER 135 HA 0.02 0.04 0.47 -0.75 4.49 4.26 1xykA18 SER 135 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1xykA18 SER 135 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.88 1xykA18 ARG 136 H 0.05 0.05 0.13 -0.55 8.46 8.13 1xykA18 ARG 136 HA 0.07 0.12 0.34 -0.75 4.34 4.11 1xykA18 ARG 136 HB2 0.11 0.03 -0.11 -0.04 1.90 1.89 1xykA18 ARG 136 HB3 0.11 0.04 0.09 -0.04 1.80 2.00 1xykA18 ARG 136 HG2 0.11 -0.01 0.05 -0.04 1.67 1.78 1xykA18 ARG 136 HG3 0.06 -0.09 0.10 -0.04 1.67 1.70 1xykA18 ARG 136 HD2 0.07 0.15 -0.12 -0.04 3.22 3.28 1xykA18 ARG 136 HD3 0.12 -0.08 -0.05 -0.04 3.22 3.17 1xykA18 PRO 137 HA -0.01 0.10 0.38 -0.51 4.44 4.40 1xykA18 PRO 137 HB2 -0.02 -0.08 -0.11 -0.04 2.28 2.03 1xykA18 PRO 137 HB3 -0.02 -0.00 0.02 -0.04 2.02 1.98 1xykA18 PRO 137 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 1xykA18 PRO 137 HG3 0.01 0.09 0.01 -0.04 2.03 2.09 1xykA18 PRO 137 HD2 0.05 0.06 0.09 -0.04 3.68 3.84 1xykA18 PRO 137 HD3 0.04 0.22 0.15 -0.04 3.65 4.02 1xykA18 LEU 138 H -0.08 0.22 -0.05 -0.55 8.37 7.92 1xykA18 LEU 138 HA -0.12 0.02 0.58 -0.75 4.35 4.08 1xykA18 LEU 138 HB2 -0.05 0.16 -0.22 -0.04 1.64 1.48 1xykA18 LEU 138 HB3 -0.12 -0.02 0.07 -0.04 1.64 1.53 1xykA18 LEU 138 HG -0.08 -0.01 -0.00 -0.04 1.64 1.51 1xykA18 LEU 138 HD13 -0.30 0.01 -0.11 -0.04 0.93 0.48 1xykA18 LEU 138 HD23 -0.13 0.00 0.06 -0.04 0.89 0.78 1xykA18 ILE 139 H -0.32 0.10 0.04 -0.55 8.25 7.52 1xykA18 ILE 139 HA -0.34 0.18 0.68 -0.75 4.18 3.95 1xykA18 ILE 139 HB -1.51 -0.03 -0.07 -0.04 1.89 0.24 1xykA18 ILE 139 HG12 -0.23 -0.01 -0.05 -0.04 1.49 1.16 1xykA18 ILE 139 HG13 -0.09 0.02 -0.14 -0.04 1.21 0.95 1xykA18 ILE 139 HG23 -0.26 0.01 0.02 -0.04 0.93 0.66 1xykA18 ILE 139 HD13 -0.10 0.04 -0.22 -0.04 0.88 0.56 1xykA18 HIS 140 H -0.32 0.26 0.02 -0.55 8.41 7.83 1xykA18 HIS 140 HA -0.23 0.09 0.80 -0.75 4.63 4.53 1xykA18 HIS 140 HB2 -0.11 0.02 0.16 -0.04 3.26 3.29 1xykA18 HIS 140 HB3 -0.09 -0.00 0.06 -0.04 3.20 3.13 1xykA18 HIS 140 HD2 -0.12 -0.05 -0.01 -0.04 6.97 6.74 1xykA18 HIS 140 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.62 1xykA18 PHE 141 H -0.13 0.13 0.06 -0.55 8.34 7.84 1xykA18 PHE 141 HA 0.00 0.23 0.77 -0.75 4.62 4.87 1xykA18 PHE 141 HB2 -0.03 0.01 0.06 -0.04 3.15 3.15 1xykA18 PHE 141 HB3 -0.02 -0.02 0.05 -0.04 3.06 3.02 1xykA18 PHE 141 HD2 -0.07 0.03 -0.13 -0.04 7.28 7.07 1xykA18 PHE 141 HE2 -0.17 0.07 -0.03 -0.04 7.38 7.21 1xykA18 PHE 141 HZ -0.23 0.06 0.02 -0.04 7.32 7.13 1xykA18 GLY 142 H 0.10 0.02 0.05 -0.55 8.43 8.06 1xykA18 GLY 142 HA2 0.07 0.04 0.26 -0.51 4.01 3.87 1xykA18 GLY 142 HA3 0.07 0.15 0.38 -0.51 4.01 4.10 1xykA18 ASN 143 H 0.15 0.07 -0.69 -0.55 8.53 7.51 1xykA18 ASN 143 HA 0.07 0.19 0.74 -0.75 4.76 5.01 1xykA18 ASN 143 HB2 0.07 -0.03 0.05 -0.04 2.88 2.93 1xykA18 ASN 143 HB3 0.09 -0.18 0.02 -0.04 2.79 2.68 1xykA18 ASN 143 HD21 0.01 -0.04 0.01 -0.04 7.03 6.96 1xykA18 ASN 143 HD22 0.02 0.08 0.00 -0.04 7.74 7.80 1xykA18 ASP 144 H 0.09 0.18 0.10 -0.55 8.40 8.22 1xykA18 ASP 144 HA 0.08 0.14 0.32 -0.75 4.63 4.41 1xykA18 ASP 144 HB2 0.06 0.09 0.05 -0.04 2.71 2.87 1xykA18 ASP 144 HB3 0.08 0.01 0.05 -0.04 2.70 2.80 1xykA18 TYR 145 H 0.19 0.00 -0.04 -0.55 8.29 7.89 1xykA18 TYR 145 HA 0.05 0.17 0.46 -0.75 4.56 4.49 1xykA18 TYR 145 HB2 0.00 0.08 0.09 -0.04 3.06 3.19 1xykA18 TYR 145 HB3 -0.02 -0.10 0.11 -0.04 2.98 2.93 1xykA18 TYR 145 HD2 -0.04 -0.02 -0.04 -0.04 7.15 7.00 1xykA18 TYR 145 HE2 -0.13 0.02 -0.06 -0.04 6.85 6.64 1xykA18 GLU 146 H 0.09 0.04 -0.20 -0.55 8.60 7.98 1xykA18 GLU 146 HA -0.31 0.09 0.24 -0.75 4.29 3.56 1xykA18 GLU 146 HB2 -0.02 -0.07 0.01 -0.04 2.09 1.96 1xykA18 GLU 146 HB3 -0.35 0.07 -0.11 -0.04 1.99 1.57 1xykA18 GLU 146 HG2 -0.27 0.08 -0.00 -0.04 2.34 2.10 1xykA18 GLU 146 HG3 0.01 -0.07 0.00 -0.04 2.34 2.24 1xykA18 ASP 147 H 0.09 0.19 -0.47 -0.55 8.40 7.67 1xykA18 ASP 147 HA 0.20 0.04 0.45 -0.75 4.63 4.56 1xykA18 ASP 147 HB2 0.12 -0.04 0.13 -0.04 2.71 2.88 1xykA18 ASP 147 HB3 0.07 0.10 0.15 -0.04 2.70 2.99 1xykA18 ARG 148 H 0.04 0.50 -0.06 -0.55 8.46 8.38 1xykA18 ARG 148 HA 0.04 -0.00 0.25 -0.75 4.34 3.88 1xykA18 ARG 148 HB2 0.04 0.13 0.19 -0.04 1.90 2.21 1xykA18 ARG 148 HB3 0.02 0.02 0.06 -0.04 1.80 1.86 1xykA18 ARG 148 HG2 0.03 0.00 -0.05 -0.04 1.67 1.61 1xykA18 ARG 148 HG3 0.03 -0.02 0.02 -0.04 1.67 1.66 1xykA18 ARG 148 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1xykA18 ARG 148 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 1xykA18 TYR 149 H -0.03 0.61 -0.24 -0.55 8.29 8.08 1xykA18 TYR 149 HA -0.12 0.01 0.19 -0.75 4.56 3.90 1xykA18 TYR 149 HB2 -0.71 0.00 -0.02 -0.04 3.06 2.29 1xykA18 TYR 149 HB3 -0.21 0.09 0.03 -0.04 2.98 2.85 1xykA18 TYR 149 HD2 0.03 0.02 -0.09 -0.04 7.15 7.07 1xykA18 TYR 149 HE2 0.09 -0.03 -0.03 -0.04 6.85 6.84 1xykA18 TYR 150 H 0.26 0.35 -0.32 -0.55 8.29 8.03 1xykA18 TYR 150 HA 0.04 0.13 0.86 -0.75 4.56 4.83 1xykA18 TYR 150 HB2 0.06 0.08 0.17 -0.04 3.06 3.34 1xykA18 TYR 150 HB3 0.02 0.01 0.02 -0.04 2.98 2.99 1xykA18 TYR 150 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 1xykA18 TYR 150 HE2 -0.50 -0.01 -0.01 -0.04 6.85 6.28 1xykA18 ARG 151 H 0.14 0.53 0.16 -0.55 8.46 8.73 1xykA18 ARG 151 HA 0.07 0.01 0.29 -0.75 4.34 3.96 1xykA18 ARG 151 HB2 0.06 0.06 -0.13 -0.04 1.90 1.85 1xykA18 ARG 151 HB3 0.04 0.00 -0.10 -0.04 1.80 1.70 1xykA18 ARG 151 HG2 0.03 -0.00 0.06 -0.04 1.67 1.71 1xykA18 ARG 151 HG3 0.02 -0.08 -0.07 -0.04 1.67 1.50 1xykA18 ARG 151 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1xykA18 ARG 151 HD3 0.04 0.03 0.07 -0.04 3.22 3.32 1xykA18 GLU 152 H 0.01 0.55 -0.37 -0.55 8.60 8.25 1xykA18 GLU 152 HA 0.02 0.01 0.49 -0.75 4.29 4.04 1xykA18 GLU 152 HB2 -0.07 0.05 0.02 -0.04 2.09 2.04 1xykA18 GLU 152 HB3 -0.04 -0.02 -0.03 -0.04 1.99 1.86 1xykA18 GLU 152 HG2 0.01 -0.05 0.02 -0.04 2.34 2.27 1xykA18 GLU 152 HG3 -0.01 0.08 -0.06 -0.04 2.34 2.31 1xykA18 ASN 153 H -0.09 0.43 -0.04 -0.55 8.53 8.28 1xykA18 ASN 153 HA -0.11 0.11 0.59 -0.75 4.76 4.60 1xykA18 ASN 153 HB2 -0.58 -0.04 0.16 -0.04 2.88 2.37 1xykA18 ASN 153 HB3 -0.04 0.14 -0.07 -0.04 2.79 2.78 1xykA18 ASN 153 HD21 -0.06 0.07 -0.21 -0.04 7.03 6.79 1xykA18 ASN 153 HD22 -0.12 -0.01 -0.08 -0.04 7.74 7.49 1xykA18 MET 154 H -0.05 0.34 0.03 -0.55 8.47 8.25 1xykA18 MET 154 HA 0.08 0.01 0.27 -0.75 4.52 4.13 1xykA18 MET 154 HB2 0.19 0.04 -0.02 -0.04 2.15 2.32 1xykA18 MET 154 HB3 0.19 -0.07 -0.13 -0.04 2.03 1.98 1xykA18 MET 154 HG2 0.07 0.04 -0.06 -0.04 2.63 2.65 1xykA18 MET 154 HG3 0.10 -0.01 -0.09 -0.04 2.56 2.53 1xykA18 MET 154 HE3 0.05 0.00 -0.01 -0.04 2.10 2.09 1xykA18 TYR 155 H -0.12 0.08 -0.49 -0.55 8.29 7.20 1xykA18 TYR 155 HA 0.04 0.05 0.38 -0.75 4.56 4.28 1xykA18 TYR 155 HB2 0.00 0.01 0.07 -0.04 3.06 3.11 1xykA18 TYR 155 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 1xykA18 TYR 155 HD2 -0.01 0.00 -0.21 -0.04 7.15 6.88 1xykA18 TYR 155 HE2 -0.03 0.02 0.02 -0.04 6.85 6.82 1xykA18 ARG 156 H -0.57 0.34 -0.34 -0.55 8.46 7.34 1xykA18 ARG 156 HA -0.06 0.03 0.54 -0.75 4.34 4.09 1xykA18 ARG 156 HB2 -0.54 0.04 0.05 -0.04 1.90 1.42 1xykA18 ARG 156 HB3 -0.38 -0.06 -0.03 -0.04 1.80 1.29 1xykA18 ARG 156 HG2 -0.17 -0.04 0.03 -0.04 1.67 1.46 1xykA18 ARG 156 HG3 -0.22 -0.03 0.01 -0.04 1.67 1.39 1xykA18 ARG 156 HD2 -0.19 -0.06 0.02 -0.04 3.22 2.94 1xykA18 ARG 156 HD3 -0.67 0.13 0.09 -0.04 3.22 2.74 1xykA18 TYR 157 H 0.03 0.53 -0.08 -0.55 8.29 8.22 1xykA18 TYR 157 HA -0.02 0.04 0.49 -0.75 4.56 4.31 1xykA18 TYR 157 HB2 0.02 0.13 0.10 -0.04 3.06 3.27 1xykA18 TYR 157 HB3 0.07 0.02 0.05 -0.04 2.98 3.08 1xykA18 TYR 157 HD2 -0.11 0.06 0.08 -0.04 7.15 7.14 1xykA18 TYR 157 HE2 -0.64 -0.02 0.02 -0.04 6.85 6.16 1xykA18 PRO 158 HA 0.06 0.11 0.38 -0.51 4.44 4.49 1xykA18 PRO 158 HB2 0.03 0.03 0.05 -0.04 2.28 2.35 1xykA18 PRO 158 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1xykA18 PRO 158 HG2 0.12 0.00 0.10 -0.04 2.03 2.22 1xykA18 PRO 158 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 1xykA18 PRO 158 HD2 0.30 0.02 0.20 -0.04 3.68 4.15 1xykA18 PRO 158 HD3 0.17 0.15 0.22 -0.04 3.65 4.15 1xykA18 ASP 159 H 0.03 0.14 0.14 -0.55 8.40 8.17 1xykA18 ASP 159 HA 0.03 0.14 0.67 -0.75 4.63 4.72 1xykA18 ASP 159 HB2 0.02 0.04 0.01 -0.04 2.71 2.75 1xykA18 ASP 159 HB3 0.06 0.02 -0.08 -0.04 2.70 2.65 1xykA18 GLN 160 H -0.04 0.26 -0.19 -0.55 8.47 7.96 1xykA18 GLN 160 HA -0.08 0.25 0.60 -0.75 4.36 4.36 1xykA18 GLN 160 HB2 -0.16 -0.06 -0.09 -0.04 2.15 1.81 1xykA18 GLN 160 HB3 -0.10 0.16 -0.01 -0.04 2.02 2.02 1xykA18 GLN 160 HG2 -0.02 0.12 -0.27 -0.04 2.40 2.18 1xykA18 GLN 160 HG3 -0.02 -0.16 -0.19 -0.04 2.39 1.98 1xykA18 GLN 160 HE21 -0.02 0.29 -0.38 -0.04 6.97 6.82 1xykA18 GLN 160 HE22 0.01 -0.06 -0.10 -0.04 7.69 7.49 1xykA18 VAL 161 H -0.19 0.18 0.14 -0.55 8.24 7.83 1xykA18 VAL 161 HA -0.51 0.18 0.63 -0.75 4.13 3.67 1xykA18 VAL 161 HB -0.03 -0.08 0.13 -0.04 2.12 2.10 1xykA18 VAL 161 HG13 -0.04 0.04 -0.18 -0.04 0.97 0.75 1xykA18 VAL 161 HG23 -0.06 -0.00 -0.20 -0.04 0.95 0.65 1xykA18 TYR 162 H 0.06 0.17 0.17 -0.55 8.29 8.15 1xykA18 TYR 162 HA 0.23 0.34 1.07 -0.75 4.56 5.45 1xykA18 TYR 162 HB2 0.08 -0.09 0.11 -0.04 3.06 3.12 1xykA18 TYR 162 HB3 0.22 0.08 0.07 -0.04 2.98 3.31 1xykA18 TYR 162 HD2 0.06 0.04 -0.03 -0.04 7.15 7.19 1xykA18 TYR 162 HE2 0.02 0.04 -0.06 -0.04 6.85 6.82 1xykA18 TYR 163 H 0.42 0.39 0.15 -0.55 8.29 8.70 1xykA18 TYR 163 HA 0.25 0.17 0.83 -0.75 4.56 5.05 1xykA18 TYR 163 HB2 0.23 -0.02 0.10 -0.04 3.06 3.33 1xykA18 TYR 163 HB3 0.17 -0.02 -0.30 -0.04 2.98 2.79 1xykA18 TYR 163 HD2 0.15 0.01 -0.15 -0.04 7.15 7.12 1xykA18 TYR 163 HE2 -0.06 0.08 -0.20 -0.04 6.85 6.62 1xykA18 ARG 164 H 0.17 0.26 0.18 -0.55 8.46 8.52 1xykA18 ARG 164 HA -0.33 0.21 0.69 -0.75 4.34 4.15 1xykA18 ARG 164 HB2 -0.08 -0.06 -0.08 -0.04 1.90 1.63 1xykA18 ARG 164 HB3 -0.19 0.09 -0.01 -0.04 1.80 1.64 1xykA18 ARG 164 HG2 -0.29 -0.06 -0.20 -0.04 1.67 1.08 1xykA18 ARG 164 HG3 -0.29 0.02 -0.07 -0.04 1.67 1.29 1xykA18 ARG 164 HD2 -0.70 0.20 -0.08 -0.04 3.22 2.60 1xykA18 ARG 164 HD3 -2.57 -0.03 -0.15 -0.04 3.22 0.43 1xykA18 PRO 165 HA -0.04 0.09 0.37 -0.51 4.44 4.35 1xykA18 PRO 165 HB2 -0.05 0.06 0.17 -0.04 2.28 2.41 1xykA18 PRO 165 HB3 -0.12 0.04 0.06 -0.04 2.02 1.96 1xykA18 PRO 165 HG2 -0.08 0.03 0.11 -0.04 2.03 2.06 1xykA18 PRO 165 HG3 -0.11 0.06 0.07 -0.04 2.03 2.01 1xykA18 PRO 165 HD2 -0.15 0.09 0.08 -0.04 3.68 3.66 1xykA18 PRO 165 HD3 -0.23 0.16 0.13 -0.04 3.65 3.67 1xykA18 VAL 166 H 0.16 0.40 0.15 -0.55 8.24 8.40 1xykA18 VAL 166 HA 0.02 0.19 0.66 -0.75 4.13 4.24 1xykA18 VAL 166 HB 0.00 0.08 -0.13 -0.04 2.12 2.04 1xykA18 VAL 166 HG13 0.06 0.00 -0.11 -0.04 0.97 0.88 1xykA18 VAL 166 HG23 -0.02 -0.04 -0.04 -0.04 0.95 0.81 1xykA18 ASP 167 H 0.01 0.13 -0.13 -0.55 8.40 7.86 1xykA18 ASP 167 HA 0.02 0.08 0.52 -0.75 4.63 4.50 1xykA18 ASP 167 HB2 -0.13 0.24 -0.06 -0.04 2.71 2.72 1xykA18 ASP 167 HB3 -0.12 -0.16 -0.16 -0.04 2.70 2.22 1xykA18 GLN 168 H -0.14 0.10 -0.01 -0.55 8.47 7.89 1xykA18 GLN 168 HA -0.04 -0.03 0.34 -0.75 4.36 3.88 1xykA18 GLN 168 HB2 -0.26 0.17 0.21 -0.04 2.15 2.24 1xykA18 GLN 168 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 1xykA18 GLN 168 HG2 -0.01 0.23 0.10 -0.04 2.40 2.67 1xykA18 GLN 168 HG3 0.04 -0.11 0.09 -0.04 2.39 2.37 1xykA18 GLN 168 HE21 -0.00 -0.03 0.05 -0.04 6.97 6.95 1xykA18 GLN 168 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.69 1xykA18 TYR 169 H 0.12 0.07 0.04 -0.55 8.29 7.97 1xykA18 TYR 169 HA -0.09 0.08 0.21 -0.75 4.56 4.01 1xykA18 TYR 169 HB2 -0.02 0.01 0.11 -0.04 3.06 3.11 1xykA18 TYR 169 HB3 -0.09 -0.15 0.06 -0.04 2.98 2.76 1xykA18 TYR 169 HD2 -0.08 -0.09 -0.28 -0.04 7.15 6.66 1xykA18 TYR 169 HE2 -0.01 0.06 -0.03 -0.04 6.85 6.82 1xykA18 SER 170 H -0.27 0.18 0.12 -0.55 8.46 7.94 1xykA18 SER 170 HA -0.05 0.08 0.18 -0.75 4.49 3.95 1xykA18 SER 170 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 1xykA18 SER 170 HB3 0.01 0.07 -0.13 -0.04 3.93 3.84 1xykA18 ASN 171 H -0.05 0.10 -0.35 -0.55 8.53 7.68 1xykA18 ASN 171 HA -1.87 -0.02 0.25 -0.75 4.76 2.36 1xykA18 ASN 171 HB2 -0.22 0.02 0.09 -0.04 2.88 2.72 1xykA18 ASN 171 HB3 -0.14 0.08 0.23 -0.04 2.79 2.92 1xykA18 ASN 171 HD21 -0.00 0.21 -0.45 -0.04 7.03 6.75 1xykA18 ASN 171 HD22 0.01 0.01 -0.16 -0.04 7.74 7.56 1xykA18 GLN 172 H -1.90 0.10 -0.08 -0.55 8.47 6.04 1xykA18 GLN 172 HA -0.29 0.26 0.68 -0.75 4.36 4.25 1xykA18 GLN 172 HB2 -0.54 0.11 0.01 -0.04 2.15 1.69 1xykA18 GLN 172 HB3 -0.14 -0.05 0.15 -0.04 2.02 1.94 1xykA18 GLN 172 HG2 -0.05 -0.15 0.16 -0.04 2.40 2.31 1xykA18 GLN 172 HG3 -0.13 0.12 0.12 -0.04 2.39 2.47 1xykA18 GLN 172 HE21 -0.13 -0.09 0.05 -0.04 6.97 6.76 1xykA18 GLN 172 HE22 -0.32 0.08 0.02 -0.04 7.69 7.44 1xykA18 ASN 173 H 0.08 0.01 0.16 -0.55 8.53 8.22 1xykA18 ASN 173 HA 0.21 0.29 0.87 -0.75 4.76 5.38 1xykA18 ASN 173 HB2 0.03 0.13 -0.05 -0.04 2.88 2.95 1xykA18 ASN 173 HB3 0.04 -0.07 0.17 -0.04 2.79 2.88 1xykA18 ASN 173 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 1xykA18 ASN 173 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1xykA18 ASN 174 H 0.11 0.18 0.19 -0.55 8.53 8.46 1xykA18 ASN 174 HA 0.04 0.13 0.51 -0.75 4.76 4.69 1xykA18 ASN 174 HB2 0.06 0.02 0.14 -0.04 2.88 3.05 1xykA18 ASN 174 HB3 0.04 0.04 0.12 -0.04 2.79 2.95 1xykA18 ASN 174 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 1xykA18 ASN 174 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1xykA18 PHE 175 H 0.42 -0.05 -0.38 -0.55 8.34 7.77 1xykA18 PHE 175 HA -0.02 0.04 0.33 -0.75 4.62 4.22 1xykA18 PHE 175 HB2 -0.05 0.13 -0.14 -0.04 3.15 3.05 1xykA18 PHE 175 HB3 0.03 -0.10 0.06 -0.04 3.06 3.00 1xykA18 PHE 175 HD2 -0.03 -0.02 -0.40 -0.04 7.28 6.79 1xykA18 PHE 175 HE2 0.01 0.19 -0.08 -0.04 7.38 7.46 1xykA18 PHE 175 HZ 0.02 0.08 -0.00 -0.04 7.32 7.37 1xykA18 VAL 176 H -1.74 0.17 -0.17 -0.55 8.24 5.95 1xykA18 VAL 176 HA -0.43 0.13 0.34 -0.75 4.13 3.42 1xykA18 VAL 176 HB -1.60 0.05 0.03 -0.04 2.12 0.56 1xykA18 VAL 176 HG13 -0.42 0.04 -0.02 -0.04 0.97 0.52 1xykA18 VAL 176 HG23 -0.24 -0.03 0.06 -0.04 0.95 0.70 1xykA18 ARG 177 H -0.19 0.15 -0.34 -0.55 8.46 7.53 1xykA18 ARG 177 HA -0.06 0.02 0.35 -0.75 4.34 3.90 1xykA18 ARG 177 HB2 -0.02 0.05 0.22 -0.04 1.90 2.12 1xykA18 ARG 177 HB3 -0.01 0.02 0.07 -0.04 1.80 1.84 1xykA18 ARG 177 HG2 -0.06 -0.03 0.05 -0.04 1.67 1.58 1xykA18 ARG 177 HG3 0.00 0.05 -0.01 -0.04 1.67 1.67 1xykA18 ARG 177 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 1xykA18 ARG 177 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 1xykA18 ASP 178 H -0.03 0.54 -0.15 -0.55 8.40 8.21 1xykA18 ASP 178 HA 0.02 0.02 0.29 -0.75 4.63 4.21 1xykA18 ASP 178 HB2 0.02 0.03 0.13 -0.04 2.71 2.84 1xykA18 ASP 178 HB3 0.03 0.11 0.05 -0.04 2.70 2.84 1xykA18 CYS 179 H -0.02 0.26 -0.85 -0.55 8.50 7.35 1xykA18 CYS 179 HA 0.13 0.16 0.85 -0.75 4.58 4.97 1xykA18 CYS 179 HB2 0.06 0.00 0.05 -0.04 2.97 3.04 1xykA18 CYS 179 HB3 -0.01 0.12 0.20 -0.04 2.97 3.24 1xykA18 VAL 180 H -0.02 0.57 0.24 -0.55 8.24 8.47 1xykA18 VAL 180 HA 0.03 0.03 0.43 -0.75 4.13 3.86 1xykA18 VAL 180 HB -0.02 0.05 0.22 -0.04 2.12 2.33 1xykA18 VAL 180 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1xykA18 VAL 180 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 1xykA18 ASN 181 H 0.00 0.59 -0.07 -0.55 8.53 8.50 1xykA18 ASN 181 HA -0.00 0.02 0.29 -0.75 4.76 4.32 1xykA18 ASN 181 HB2 -0.01 0.04 -0.05 -0.04 2.88 2.82 1xykA18 ASN 181 HB3 -0.01 -0.00 -0.03 -0.04 2.79 2.71 1xykA18 ASN 181 HD21 -0.00 -0.08 0.02 -0.04 7.03 6.93 1xykA18 ASN 181 HD22 0.00 -0.09 -0.10 -0.04 7.74 7.51 1xykA18 ILE 182 H -0.02 0.22 -0.47 -0.55 8.25 7.43 1xykA18 ILE 182 HA -0.16 0.03 0.32 -0.75 4.18 3.62 1xykA18 ILE 182 HB -0.14 0.16 0.17 -0.04 1.89 2.04 1xykA18 ILE 182 HG12 -0.02 0.00 -0.02 -0.04 1.49 1.41 1xykA18 ILE 182 HG13 -0.09 0.07 0.10 -0.04 1.21 1.26 1xykA18 ILE 182 HG23 -1.06 -0.02 -0.05 -0.04 0.93 -0.23 1xykA18 ILE 182 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.66 1xykA18 THR 183 H 0.05 0.67 0.10 -0.55 8.28 8.56 1xykA18 THR 183 HA 0.24 0.03 0.44 -0.75 4.39 4.34 1xykA18 THR 183 HB 0.11 0.01 0.16 -0.04 4.32 4.56 1xykA18 THR 183 HG23 0.21 0.01 0.04 -0.04 1.22 1.44 1xykA18 VAL 184 H 0.07 0.61 -0.16 -0.55 8.24 8.21 1xykA18 VAL 184 HA 0.20 0.02 0.45 -0.75 4.13 4.04 1xykA18 VAL 184 HB 0.05 0.16 0.12 -0.04 2.12 2.40 1xykA18 VAL 184 HG13 0.12 -0.02 -0.06 -0.04 0.97 0.96 1xykA18 VAL 184 HG23 0.11 -0.01 0.02 -0.04 0.95 1.02 1xykA18 LYS 185 H -0.01 0.52 -0.13 -0.55 8.42 8.24 1xykA18 LYS 185 HA -0.07 -0.05 0.39 -0.75 4.32 3.84 1xykA18 LYS 185 HB2 -0.10 0.05 0.32 -0.04 1.87 2.09 1xykA18 LYS 185 HB3 -0.10 -0.03 0.02 -0.04 1.79 1.64 1xykA18 LYS 185 HG2 -0.07 -0.06 0.06 -0.04 1.46 1.35 1xykA18 LYS 185 HG3 -0.05 0.12 0.08 -0.04 1.46 1.57 1xykA18 LYS 185 HD2 -0.08 -0.03 -0.08 -0.04 1.69 1.45 1xykA18 LYS 185 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.54 1xykA18 LYS 185 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1xykA18 LYS 185 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 1xykA18 GLN 186 H -0.08 0.76 -0.06 -0.55 8.47 8.54 1xykA18 GLN 186 HA -0.11 -0.00 0.31 -0.75 4.36 3.80 1xykA18 GLN 186 HB2 -0.12 0.19 0.10 -0.04 2.15 2.28 1xykA18 GLN 186 HB3 -0.28 -0.06 0.03 -0.04 2.02 1.66 1xykA18 GLN 186 HG2 -0.27 0.03 0.08 -0.04 2.40 2.19 1xykA18 GLN 186 HG3 -0.40 -0.02 -0.04 -0.04 2.39 1.89 1xykA18 GLN 186 HE21 -2.60 0.06 -0.06 -0.04 6.97 4.33 1xykA18 GLN 186 HE22 -0.75 0.05 -0.07 -0.04 7.69 6.88 1xykA18 HIS 187 H 0.13 0.42 -0.51 -0.55 8.41 7.91 1xykA18 HIS 187 HA 0.08 0.07 0.57 -0.75 4.63 4.59 1xykA18 HIS 187 HB2 0.17 0.10 0.10 -0.04 3.26 3.59 1xykA18 HIS 187 HB3 0.34 -0.00 0.12 -0.04 3.20 3.61 1xykA18 HIS 187 HD2 0.13 -0.09 0.12 -0.04 6.97 7.08 1xykA18 HIS 187 HE1 0.10 0.03 -0.00 -0.04 7.75 7.83 1xykA18 THR 188 H 0.02 0.72 0.16 -0.55 8.28 8.63 1xykA18 THR 188 HA -0.55 -0.02 0.37 -0.75 4.39 3.44 1xykA18 THR 188 HB -0.39 -0.04 0.04 -0.04 4.32 3.89 1xykA18 THR 188 HG23 -0.90 0.00 -0.00 -0.04 1.22 0.28 1xykA18 VAL 189 H -0.05 0.68 -0.13 -0.55 8.24 8.19 1xykA18 VAL 189 HA -0.05 0.01 0.52 -0.75 4.13 3.87 1xykA18 VAL 189 HB -0.03 0.17 0.05 -0.04 2.12 2.27 1xykA18 VAL 189 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.80 1xykA18 VAL 189 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.85 1xykA18 THR 190 H 0.05 0.37 -0.17 -0.55 8.28 7.98 1xykA18 THR 190 HA 0.04 -0.01 0.47 -0.75 4.39 4.13 1xykA18 THR 190 HB 0.25 0.15 0.32 -0.04 4.32 5.01 1xykA18 THR 190 HG23 0.15 -0.02 -0.08 -0.04 1.22 1.23 1xykA18 THR 191 H 0.13 0.71 -0.10 -0.55 8.28 8.47 1xykA18 THR 191 HA 0.09 0.02 0.27 -0.75 4.39 4.01 1xykA18 THR 191 HB 0.15 0.02 -0.02 -0.04 4.32 4.43 1xykA18 THR 191 HG23 0.13 0.02 -0.05 -0.04 1.22 1.28 1xykA18 THR 192 H -0.01 0.55 -0.10 -0.55 8.28 8.18 1xykA18 THR 192 HA -0.00 -0.04 0.51 -0.75 4.39 4.10 1xykA18 THR 192 HB -0.03 0.12 0.23 -0.04 4.32 4.60 1xykA18 THR 192 HG23 -0.02 -0.03 0.01 -0.04 1.22 1.13 1xykA18 THR 193 H 0.01 0.54 -0.33 -0.55 8.28 7.95 1xykA18 THR 193 HA 0.00 -0.02 0.42 -0.75 4.39 4.04 1xykA18 THR 193 HB 0.02 0.19 0.19 -0.04 4.32 4.68 1xykA18 THR 193 HG23 0.01 -0.04 0.03 -0.04 1.22 1.18 1xykA18 LYS 194 H 0.03 0.27 -0.40 -0.55 8.42 7.76 1xykA18 LYS 194 HA 0.02 0.11 0.66 -0.75 4.32 4.35 1xykA18 LYS 194 HB2 0.05 0.02 -0.00 -0.04 1.87 1.89 1xykA18 LYS 194 HB3 0.03 -0.05 0.01 -0.04 1.79 1.75 1xykA18 LYS 194 HG2 0.03 -0.03 -0.33 -0.04 1.46 1.09 1xykA18 LYS 194 HG3 0.04 -0.10 -0.06 -0.04 1.46 1.31 1xykA18 LYS 194 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1xykA18 LYS 194 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1xykA18 LYS 194 HE2 0.03 -0.06 0.02 -0.04 2.99 2.94 1xykA18 LYS 194 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 1xykA18 GLY 195 H 0.03 0.47 0.14 -0.55 8.43 8.52 1xykA18 GLY 195 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 1xykA18 GLY 195 HA3 0.02 0.06 0.59 -0.51 4.01 4.17 1xykA18 GLU 196 H 0.05 0.35 0.15 -0.55 8.60 8.60 1xykA18 GLU 196 HA 0.03 0.08 0.65 -0.75 4.29 4.29 1xykA18 GLU 196 HB2 0.03 0.16 -0.23 -0.04 2.09 2.01 1xykA18 GLU 196 HB3 0.07 -0.07 -0.01 -0.04 1.99 1.94 1xykA18 GLU 196 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.26 1xykA18 GLU 196 HG3 0.01 0.13 -0.05 -0.04 2.34 2.38 1xykA18 ASN 197 H 0.03 0.13 0.14 -0.55 8.53 8.28 1xykA18 ASN 197 HA 0.10 0.17 0.51 -0.75 4.76 4.80 1xykA18 ASN 197 HB2 0.05 -0.10 0.02 -0.04 2.88 2.80 1xykA18 ASN 197 HB3 0.04 0.07 0.02 -0.04 2.79 2.88 1xykA18 ASN 197 HD21 0.01 0.05 -0.00 -0.04 7.03 7.05 1xykA18 ASN 197 HD22 0.01 -0.11 -0.06 -0.04 7.74 7.53 1xykA18 PHE 198 H 0.16 0.18 0.03 -0.55 8.34 8.16 1xykA18 PHE 198 HA -0.01 0.12 0.74 -0.75 4.62 4.72 1xykA18 PHE 198 HB2 -0.01 0.04 -0.00 -0.04 3.15 3.13 1xykA18 PHE 198 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.10 1xykA18 PHE 198 HD2 -0.03 0.02 -0.23 -0.04 7.28 7.00 1xykA18 PHE 198 HE2 -0.08 0.01 -0.11 -0.04 7.38 7.16 1xykA18 PHE 198 HZ -0.06 -0.01 -0.10 -0.04 7.32 7.12 1xykA18 THR 199 H -0.06 0.19 0.04 -0.55 8.28 7.89 1xykA18 THR 199 HA 0.03 0.15 0.49 -0.75 4.39 4.30 1xykA18 THR 199 HB -0.01 -0.10 0.08 -0.04 4.32 4.25 1xykA18 THR 199 HG23 0.02 0.05 0.01 -0.04 1.22 1.26 1xykA18 GLU 200 H 0.01 0.21 0.21 -0.55 8.60 8.48 1xykA18 GLU 200 HA 0.01 0.14 0.42 -0.75 4.29 4.11 1xykA18 GLU 200 HB2 -0.01 0.05 0.05 -0.04 2.09 2.13 1xykA18 GLU 200 HB3 0.01 0.09 0.14 -0.04 1.99 2.18 1xykA18 GLU 200 HG2 -0.01 -0.01 0.15 -0.04 2.34 2.44 1xykA18 GLU 200 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.23 1xykA18 THR 201 H -0.03 0.06 -0.20 -0.55 8.28 7.56 1xykA18 THR 201 HA -0.09 0.14 0.34 -0.75 4.39 4.02 1xykA18 THR 201 HB -0.07 -0.02 0.07 -0.04 4.32 4.25 1xykA18 THR 201 HG23 -0.12 0.03 -0.07 -0.04 1.22 1.02 1xykA18 ASP 202 H -0.03 0.04 -0.18 -0.55 8.40 7.68 1xykA18 ASP 202 HA 0.09 0.12 0.53 -0.75 4.63 4.62 1xykA18 ASP 202 HB2 0.10 0.00 0.10 -0.04 2.71 2.87 1xykA18 ASP 202 HB3 -0.06 0.02 0.13 -0.04 2.70 2.74 1xykA18 MET 203 H -0.05 0.54 -0.17 -0.55 8.47 8.24 1xykA18 MET 203 HA -0.03 -0.01 0.25 -0.75 4.52 3.98 1xykA18 MET 203 HB2 0.01 0.08 0.12 -0.04 2.15 2.32 1xykA18 MET 203 HB3 0.04 -0.01 -0.04 -0.04 2.03 1.98 1xykA18 MET 203 HG2 -0.04 -0.06 -0.04 -0.04 2.63 2.45 1xykA18 MET 203 HG3 0.19 0.05 -0.16 -0.04 2.56 2.59 1xykA18 MET 203 HE3 0.11 -0.03 -0.00 -0.04 2.10 2.14 1xykA18 LYS 204 H -0.08 0.42 -0.34 -0.55 8.42 7.86 1xykA18 LYS 204 HA -0.07 0.02 0.40 -0.75 4.32 3.92 1xykA18 LYS 204 HB2 -0.10 0.16 0.16 -0.04 1.87 2.05 1xykA18 LYS 204 HB3 -0.20 0.01 -0.00 -0.04 1.79 1.55 1xykA18 LYS 204 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.34 1xykA18 LYS 204 HG3 -0.07 -0.02 0.10 -0.04 1.46 1.42 1xykA18 LYS 204 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 1xykA18 LYS 204 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.61 1xykA18 LYS 204 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1xykA18 LYS 204 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 1xykA18 ILE 205 H -0.23 0.38 -0.30 -0.55 8.25 7.55 1xykA18 ILE 205 HA -0.42 0.04 0.70 -0.75 4.18 3.74 1xykA18 ILE 205 HB -0.45 0.12 0.21 -0.04 1.89 1.73 1xykA18 ILE 205 HG12 -1.12 -0.07 -0.02 -0.04 1.49 0.24 1xykA18 ILE 205 HG13 -0.51 0.06 0.05 -0.04 1.21 0.76 1xykA18 ILE 205 HG23 -1.04 -0.01 -0.08 -0.04 0.93 -0.25 1xykA18 ILE 205 HD13 -0.18 -0.01 0.02 -0.04 0.88 0.67 1xykA18 MET 206 H -0.14 0.67 0.08 -0.55 8.47 8.54 1xykA18 MET 206 HA -0.08 0.04 0.20 -0.75 4.52 3.92 1xykA18 MET 206 HB2 -0.01 0.08 -0.05 -0.04 2.15 2.12 1xykA18 MET 206 HB3 0.01 0.00 0.06 -0.04 2.03 2.05 1xykA18 MET 206 HG2 0.05 0.01 0.02 -0.04 2.63 2.67 1xykA18 MET 206 HG3 0.02 0.01 -0.04 -0.04 2.56 2.50 1xykA18 MET 206 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 1xykA18 GLU 207 H -0.02 0.69 -0.08 -0.55 8.60 8.65 1xykA18 GLU 207 HA 0.03 -0.01 0.46 -0.75 4.29 4.02 1xykA18 GLU 207 HB2 0.03 -0.00 0.10 -0.04 2.09 2.17 1xykA18 GLU 207 HB3 0.00 0.12 0.11 -0.04 1.99 2.18 1xykA18 GLU 207 HG2 0.01 0.01 -0.22 -0.04 2.34 2.10 1xykA18 GLU 207 HG3 0.02 -0.07 -0.00 -0.04 2.34 2.25 1xykA18 ARG 208 H 0.01 0.36 -0.19 -0.55 8.46 8.10 1xykA18 ARG 208 HA 0.03 -0.03 0.38 -0.75 4.34 3.97 1xykA18 ARG 208 HB2 0.18 0.24 0.22 -0.04 1.90 2.49 1xykA18 ARG 208 HB3 0.12 -0.06 -0.05 -0.04 1.80 1.77 1xykA18 ARG 208 HG2 0.24 -0.02 0.06 -0.04 1.67 1.91 1xykA18 ARG 208 HG3 0.08 -0.06 0.09 -0.04 1.67 1.74 1xykA18 ARG 208 HD2 0.07 -0.04 0.05 -0.04 3.22 3.26 1xykA18 ARG 208 HD3 0.05 -0.09 0.07 -0.04 3.22 3.21 1xykA18 VAL 209 H -0.01 0.48 -0.33 -0.55 8.24 7.83 1xykA18 VAL 209 HA -0.02 0.01 0.42 -0.75 4.13 3.78 1xykA18 VAL 209 HB -0.04 0.10 0.06 -0.04 2.12 2.20 1xykA18 VAL 209 HG13 -0.00 0.00 -0.12 -0.04 0.97 0.81 1xykA18 VAL 209 HG23 -0.13 -0.00 -0.11 -0.04 0.95 0.67 1xykA18 VAL 210 H 0.01 0.71 0.08 -0.55 8.24 8.50 1xykA18 VAL 210 HA 0.02 0.07 0.40 -0.75 4.13 3.86 1xykA18 VAL 210 HB 0.04 0.12 0.19 -0.04 2.12 2.43 1xykA18 VAL 210 HG13 0.06 -0.04 -0.04 -0.04 0.97 0.91 1xykA18 VAL 210 HG23 0.09 0.01 0.01 -0.04 0.95 1.01 1xykA18 GLU 211 H 0.00 0.71 -0.16 -0.55 8.60 8.60 1xykA18 GLU 211 HA -0.05 -0.05 0.52 -0.75 4.29 3.95 1xykA18 GLU 211 HB2 -0.02 -0.00 0.06 -0.04 2.09 2.09 1xykA18 GLU 211 HB3 -0.00 0.12 0.17 -0.04 1.99 2.23 1xykA18 GLU 211 HG2 -0.03 0.03 -0.10 -0.04 2.34 2.20 1xykA18 GLU 211 HG3 -0.10 -0.12 -0.02 -0.04 2.34 2.07 1xykA18 GLN 212 H -0.00 0.76 0.02 -0.55 8.47 8.69 1xykA18 GLN 212 HA 0.01 -0.04 0.25 -0.75 4.36 3.83 1xykA18 GLN 212 HB2 0.00 -0.02 0.16 -0.04 2.15 2.25 1xykA18 GLN 212 HB3 -0.01 0.13 0.23 -0.04 2.02 2.32 1xykA18 GLN 212 HG2 -0.00 0.04 -0.16 -0.04 2.40 2.23 1xykA18 GLN 212 HG3 0.02 -0.08 0.09 -0.04 2.39 2.37 1xykA18 GLN 212 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1xykA18 GLN 212 HE22 0.04 0.01 0.00 -0.04 7.69 7.70 1xykA18 MET 213 H -0.00 0.55 -0.39 -0.55 8.47 8.08 1xykA18 MET 213 HA -0.00 0.05 0.44 -0.75 4.52 4.24 1xykA18 MET 213 HB2 -0.01 0.07 0.07 -0.04 2.15 2.24 1xykA18 MET 213 HB3 -0.02 -0.07 -0.18 -0.04 2.03 1.71 1xykA18 MET 213 HG2 -0.00 -0.03 -0.05 -0.04 2.63 2.50 1xykA18 MET 213 HG3 0.00 0.13 -0.07 -0.04 2.56 2.59 1xykA18 MET 213 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.94 1xykA18 CYS 214 H -0.01 0.53 -0.14 -0.55 8.50 8.33 1xykA18 CYS 214 HA 0.01 -0.01 0.51 -0.75 4.58 4.33 1xykA18 CYS 214 HB2 0.00 -0.02 0.13 -0.04 2.97 3.05 1xykA18 CYS 214 HB3 -0.06 0.16 0.26 -0.04 2.97 3.29 1xykA18 VAL 215 H -0.02 0.52 -0.10 -0.55 8.24 8.09 1xykA18 VAL 215 HA 0.16 0.01 0.35 -0.75 4.13 3.89 1xykA18 VAL 215 HB 0.07 0.12 0.13 -0.04 2.12 2.40 1xykA18 VAL 215 HG13 0.20 0.01 -0.01 -0.04 0.97 1.13 1xykA18 VAL 215 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 1xykA18 THR 216 H 0.03 0.67 -0.17 -0.55 8.28 8.27 1xykA18 THR 216 HA 0.03 -0.03 0.26 -0.75 4.39 3.90 1xykA18 THR 216 HB -0.00 0.11 0.18 -0.04 4.32 4.57 1xykA18 THR 216 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.03 1xykA18 GLN 217 H -0.02 0.72 -0.15 -0.55 8.47 8.48 1xykA18 GLN 217 HA -0.11 -0.01 0.34 -0.75 4.36 3.82 1xykA18 GLN 217 HB2 -0.11 0.08 0.12 -0.04 2.15 2.20 1xykA18 GLN 217 HB3 -0.11 0.08 0.19 -0.04 2.02 2.14 1xykA18 GLN 217 HG2 -0.26 -0.07 0.09 -0.04 2.40 2.12 1xykA18 GLN 217 HG3 -0.28 -0.07 0.03 -0.04 2.39 2.04 1xykA18 GLN 217 HE21 -0.48 -0.02 -0.14 -0.04 6.97 6.29 1xykA18 GLN 217 HE22 -1.05 -0.01 -0.13 -0.04 7.69 6.45 1xykA18 TYR 218 H 0.08 0.64 -0.11 -0.55 8.29 8.34 1xykA18 TYR 218 HA -0.10 -0.03 0.47 -0.75 4.56 4.15 1xykA18 TYR 218 HB2 -0.01 0.20 0.13 -0.04 3.06 3.34 1xykA18 TYR 218 HB3 0.02 -0.01 0.03 -0.04 2.98 2.97 1xykA18 TYR 218 HD2 -0.09 -0.03 0.04 -0.04 7.15 7.02 1xykA18 TYR 218 HE2 -0.02 -0.08 0.04 -0.04 6.85 6.75 1xykA18 GLN 219 H 0.11 0.81 0.00 -0.55 8.47 8.85 1xykA18 GLN 219 HA 0.08 -0.18 0.31 -0.75 4.36 3.83 1xykA18 GLN 219 HB2 0.05 0.11 0.04 -0.04 2.15 2.31 1xykA18 GLN 219 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 1xykA18 GLN 219 HG2 0.14 0.11 0.06 -0.04 2.40 2.67 1xykA18 GLN 219 HG3 0.09 -0.07 -0.12 -0.04 2.39 2.25 1xykA18 GLN 219 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.89 1xykA18 GLN 219 HE22 0.06 0.02 -0.04 -0.04 7.69 7.69 1xykA18 LYS 220 H -0.02 0.49 -0.35 -0.55 8.42 7.99 1xykA18 LYS 220 HA 0.00 0.05 0.54 -0.75 4.32 4.15 1xykA18 LYS 220 HB2 -0.07 0.17 0.16 -0.04 1.87 2.10 1xykA18 LYS 220 HB3 -0.03 -0.05 -0.04 -0.04 1.79 1.63 1xykA18 LYS 220 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 1xykA18 LYS 220 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 1xykA18 LYS 220 HD2 -0.02 0.04 -0.12 -0.04 1.69 1.54 1xykA18 LYS 220 HD3 -0.06 0.10 0.04 -0.04 1.68 1.72 1xykA18 LYS 220 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1xykA18 LYS 220 HE3 -0.04 -0.03 -0.14 -0.04 2.99 2.74 1xykA18 GLU 221 H -0.04 0.27 -0.09 -0.55 8.60 8.19 1xykA18 GLU 221 HA 0.03 0.18 0.65 -0.75 4.29 4.40 1xykA18 GLU 221 HB2 -0.02 -0.01 -0.00 -0.04 2.09 2.02 1xykA18 GLU 221 HB3 -0.04 0.02 -0.11 -0.04 1.99 1.82 1xykA18 GLU 221 HG2 -0.18 0.15 0.27 -0.04 2.34 2.54 1xykA18 GLU 221 HG3 -0.18 -0.04 0.09 -0.04 2.34 2.17 1xykA18 SER 222 H -0.01 0.58 0.33 -0.55 8.46 8.81 1xykA18 SER 222 HA 0.09 0.07 0.42 -0.75 4.49 4.32 1xykA18 SER 222 HB2 0.10 0.03 0.23 -0.04 3.95 4.27 1xykA18 SER 222 HB3 0.22 0.02 0.05 -0.04 3.93 4.17 1xykA18 GLU 223 H 0.10 0.32 -0.13 -0.55 8.60 8.34 1xykA18 GLU 223 HA 0.12 -0.01 0.27 -0.75 4.29 3.92 1xykA18 GLU 223 HB2 0.08 -0.02 0.00 -0.04 2.09 2.12 1xykA18 GLU 223 HB3 0.07 0.26 -0.07 -0.04 1.99 2.20 1xykA18 GLU 223 HG2 0.05 0.08 -0.14 -0.04 2.34 2.29 1xykA18 GLU 223 HG3 0.06 -0.09 -0.27 -0.04 2.34 2.00 1xykA18 ALA 224 H 0.10 0.23 -0.62 -0.55 8.40 7.56 1xykA18 ALA 224 HA 0.05 -0.11 0.31 -0.75 4.34 3.84 1xykA18 ALA 224 HB3 0.07 0.06 0.05 -0.04 1.41 1.55 1xykA18 TYR 225 H 0.25 0.17 -0.59 -0.55 8.29 7.58 1xykA18 TYR 225 HA 0.05 0.07 0.64 -0.75 4.56 4.56 1xykA18 TYR 225 HB2 0.11 0.06 0.18 -0.04 3.06 3.37 1xykA18 TYR 225 HB3 0.29 -0.04 0.20 -0.04 2.98 3.38 1xykA18 TYR 225 HD2 0.08 0.02 -0.06 -0.04 7.15 7.15 1xykA18 TYR 225 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.81 1xykA18 TYR 226 H 0.41 0.66 0.21 -0.55 8.29 9.02 1xykA18 TYR 226 HA 0.06 0.07 0.33 -0.75 4.56 4.27 1xykA18 TYR 226 HB2 0.05 0.09 0.07 -0.04 3.06 3.22 1xykA18 TYR 226 HB3 -0.04 -0.09 0.04 -0.04 2.98 2.84 1xykA18 TYR 226 HD2 -0.03 -0.01 0.01 -0.04 7.15 7.08 1xykA18 TYR 226 HE2 -0.09 -0.01 -0.02 -0.04 6.85 6.69 1xykA18 GLN 227 H 0.13 0.39 -0.37 -0.55 8.47 8.07 1xykA18 GLN 227 HA 0.04 0.07 0.55 -0.75 4.36 4.27 1xykA18 GLN 227 HB2 0.08 -0.01 -0.05 -0.04 2.15 2.13 1xykA18 GLN 227 HB3 0.05 -0.00 0.06 -0.04 2.02 2.08 1xykA18 GLN 227 HG2 0.08 -0.00 -0.35 -0.04 2.40 2.09 1xykA18 GLN 227 HG3 0.05 -0.05 -0.09 -0.04 2.39 2.27 1xykA18 GLN 227 HE21 0.05 0.46 0.36 -0.04 6.97 7.80 1xykA18 GLN 227 HE22 0.04 -0.08 0.08 -0.04 7.69 7.70 1xykA18 ARG 228 H 0.03 0.23 0.15 -0.55 8.46 8.31 1xykA18 ARG 228 HA 0.02 0.13 0.56 -0.75 4.34 4.29 1xykA18 ARG 228 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 1xykA18 ARG 228 HB3 0.01 -0.06 0.07 -0.04 1.80 1.77 1xykA18 ARG 228 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 1xykA18 ARG 228 HG3 -0.01 0.18 0.07 -0.04 1.67 1.87 1xykA18 ARG 228 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1xykA18 ARG 228 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.11 1xykA18 GLY 229 H 0.02 -0.11 0.10 -0.55 8.43 7.90 1xykA18 GLY 229 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 1xykA18 GLY 229 HA3 0.03 0.13 0.35 -0.51 4.01 4.00 1xykA18 ALA 230 H 0.02 -0.15 0.15 -0.55 8.40 7.87 1xykA18 ALA 230 HA 0.02 0.27 0.61 -0.75 4.34 4.49 1xykA18 ALA 230 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 1xykA18 SER 231 H 0.01 -0.08 0.01 -0.55 8.46 7.85 1xykA18 SER 231 HA 0.00 0.04 0.16 -0.75 4.49 3.93 1xykA18 SER 231 HB2 0.01 0.03 0.13 -0.04 3.95 4.07 1xykA18 SER 231 HB3 0.01 0.18 0.31 -0.04 3.93 4.38