============================================================================= 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 10.731 -2.998 -5.800 -99.200 -91.000 HIS 20 0.900 -10.284 14.150 3.911 -99.200 -91.000 PHE 21 1.000 -10.197 8.650 -1.182 -99.200 -91.000 TYR 25 0.840 -19.637 2.870 -2.601 -99.200 -91.000 TYR 29 0.840 -15.018 -0.672 -1.422 -99.200 -91.000 TYR 30 0.840 -9.498 1.607 1.197 -99.200 -91.000 TYR 35 0.840 -9.680 -2.396 11.946 -99.200 -91.000 TYR 37 0.840 -8.313 -1.723 2.449 -99.200 -91.000 TYR 42 0.840 5.307 -4.588 0.059 -99.200 -91.000 TYR 43 0.840 11.248 1.449 1.259 -99.200 -91.000 TYR 49 0.840 13.950 8.858 -8.751 -99.200 -91.000 PHE 55 1.000 9.222 8.231 -3.130 -99.200 -91.000 HIS 67 0.900 -2.766 -6.867 -0.252 -99.200 -91.000 PHE 78 1.000 -6.137 -6.381 -6.024 -99.200 -91.000 TYR 98 0.840 11.621 7.494 0.126 -99.200 -91.000 TYR 105 0.840 20.985 12.322 5.723 -99.200 -91.000 TYR 106 0.840 17.813 14.896 0.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xykA6 VAL 121 HA 0.01 -0.07 0.18 -0.75 4.13 3.49 1xykA6 VAL 121 HB 0.00 -0.01 0.02 -0.04 2.12 2.10 1xykA6 VAL 121 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.91 1xykA6 VAL 121 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.76 1xykA6 VAL 122 H 0.01 0.25 -0.05 -0.55 8.24 7.91 1xykA6 VAL 122 HA 0.01 0.05 0.51 -0.75 4.13 3.94 1xykA6 VAL 122 HB 0.02 0.19 -0.07 -0.04 2.12 2.21 1xykA6 VAL 122 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.93 1xykA6 VAL 122 HG23 0.03 -0.01 0.03 -0.04 0.95 0.95 1xykA6 GLY 123 H 0.01 0.20 0.03 -0.55 8.43 8.12 1xykA6 GLY 123 HA2 0.01 0.15 0.67 -0.51 4.01 4.34 1xykA6 GLY 123 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 1xykA6 GLY 124 H 0.01 0.25 0.08 -0.55 8.43 8.23 1xykA6 GLY 124 HA2 0.00 0.04 0.27 -0.51 4.01 3.82 1xykA6 GLY 124 HA3 -0.00 0.11 0.46 -0.51 4.01 4.07 1xykA6 LEU 125 H -0.01 0.26 0.17 -0.55 8.37 8.23 1xykA6 LEU 125 HA -0.06 0.19 0.50 -0.75 4.35 4.22 1xykA6 LEU 125 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 1xykA6 LEU 125 HB3 -0.17 -0.15 0.18 -0.04 1.64 1.46 1xykA6 LEU 125 HG 0.02 -0.03 -0.30 -0.04 1.64 1.29 1xykA6 LEU 125 HD13 0.03 0.02 -0.12 -0.04 0.93 0.82 1xykA6 LEU 125 HD23 -0.06 0.04 0.07 -0.04 0.89 0.90 1xykA6 GLY 126 H -0.13 0.16 0.13 -0.55 8.43 8.05 1xykA6 GLY 126 HA2 -0.04 0.16 0.49 -0.51 4.01 4.12 1xykA6 GLY 126 HA3 -0.06 0.03 0.33 -0.51 4.01 3.80 1xykA6 GLY 127 H -0.00 0.05 -0.29 -0.55 8.43 7.64 1xykA6 GLY 127 HA2 0.02 0.05 0.17 -0.51 4.01 3.74 1xykA6 GLY 127 HA3 0.05 0.18 0.75 -0.51 4.01 4.49 1xykA6 TYR 128 H 0.16 -0.05 0.00 -0.55 8.29 7.85 1xykA6 TYR 128 HA -0.02 0.11 0.64 -0.75 4.56 4.54 1xykA6 TYR 128 HB2 -0.08 -0.08 0.04 -0.04 3.06 2.90 1xykA6 TYR 128 HB3 0.01 0.07 -0.04 -0.04 2.98 2.98 1xykA6 TYR 128 HD2 0.05 -0.00 -0.31 -0.04 7.15 6.84 1xykA6 TYR 128 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 1xykA6 MET 129 H -0.10 0.46 0.27 -0.55 8.47 8.56 1xykA6 MET 129 HA -0.05 0.14 0.49 -0.75 4.52 4.35 1xykA6 MET 129 HB2 -0.43 -0.06 0.02 -0.04 2.15 1.64 1xykA6 MET 129 HB3 -0.17 -0.03 0.13 -0.04 2.03 1.92 1xykA6 MET 129 HG2 -0.08 0.05 0.02 -0.04 2.63 2.58 1xykA6 MET 129 HG3 -0.14 0.06 0.19 -0.04 2.56 2.62 1xykA6 MET 129 HE3 0.06 -0.04 -0.25 -0.04 2.10 1.83 1xykA6 LEU 130 H -0.10 0.21 0.13 -0.55 8.37 8.07 1xykA6 LEU 130 HA 0.12 0.18 0.93 -0.75 4.35 4.82 1xykA6 LEU 130 HB2 0.10 0.01 -0.15 -0.04 1.64 1.57 1xykA6 LEU 130 HB3 0.04 -0.04 0.08 -0.04 1.64 1.68 1xykA6 LEU 130 HG 0.09 -0.03 -0.06 -0.04 1.64 1.60 1xykA6 LEU 130 HD13 0.05 0.00 -0.26 -0.04 0.93 0.68 1xykA6 LEU 130 HD23 0.13 0.01 0.01 -0.04 0.89 1.01 1xykA6 GLY 131 H 0.01 0.63 0.33 -0.55 8.43 8.85 1xykA6 GLY 131 HA2 0.27 0.05 0.73 -0.51 4.01 4.55 1xykA6 GLY 131 HA3 0.31 -0.02 0.30 -0.51 4.01 4.09 1xykA6 SER 132 H 0.14 0.07 0.16 -0.55 8.46 8.29 1xykA6 SER 132 HA 0.06 0.06 0.44 -0.75 4.49 4.30 1xykA6 SER 132 HB2 0.06 0.14 0.01 -0.04 3.95 4.12 1xykA6 SER 132 HB3 0.05 -0.02 0.13 -0.04 3.93 4.05 1xykA6 ALA 133 H 0.04 0.02 0.16 -0.55 8.40 8.08 1xykA6 ALA 133 HA 0.03 0.35 0.47 -0.75 4.34 4.44 1xykA6 ALA 133 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1xykA6 MET 134 H 0.03 0.39 0.30 -0.55 8.47 8.65 1xykA6 MET 134 HA 0.03 0.01 0.45 -0.75 4.52 4.26 1xykA6 MET 134 HB2 0.03 -0.06 0.10 -0.04 2.15 2.17 1xykA6 MET 134 HB3 0.03 0.07 0.02 -0.04 2.03 2.11 1xykA6 MET 134 HG2 0.03 0.06 -0.31 -0.04 2.63 2.37 1xykA6 MET 134 HG3 0.03 0.08 -0.13 -0.04 2.56 2.49 1xykA6 MET 134 HE3 0.04 0.02 -0.11 -0.04 2.10 2.01 1xykA6 SER 135 H 0.03 0.10 0.10 -0.55 8.46 8.14 1xykA6 SER 135 HA 0.04 0.07 0.65 -0.75 4.49 4.50 1xykA6 SER 135 HB2 0.02 -0.02 0.09 -0.04 3.95 4.01 1xykA6 SER 135 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 1xykA6 ARG 136 H 0.06 0.04 0.08 -0.55 8.46 8.09 1xykA6 ARG 136 HA 0.06 0.16 0.32 -0.75 4.34 4.12 1xykA6 ARG 136 HB2 0.08 0.08 -0.15 -0.04 1.90 1.86 1xykA6 ARG 136 HB3 0.10 0.02 -0.07 -0.04 1.80 1.82 1xykA6 ARG 136 HG2 0.08 -0.01 0.04 -0.04 1.67 1.74 1xykA6 ARG 136 HG3 0.05 -0.04 0.04 -0.04 1.67 1.68 1xykA6 ARG 136 HD2 0.07 0.03 -0.15 -0.04 3.22 3.13 1xykA6 ARG 136 HD3 0.10 -0.05 -0.05 -0.04 3.22 3.18 1xykA6 PRO 137 HA -0.01 0.09 0.70 -0.51 4.44 4.70 1xykA6 PRO 137 HB2 -0.03 -0.06 -0.06 -0.04 2.28 2.08 1xykA6 PRO 137 HB3 -0.02 0.01 0.01 -0.04 2.02 1.98 1xykA6 PRO 137 HG2 -0.01 0.08 0.06 -0.04 2.03 2.13 1xykA6 PRO 137 HG3 0.00 0.05 -0.00 -0.04 2.03 2.04 1xykA6 PRO 137 HD2 0.03 0.05 0.18 -0.04 3.68 3.89 1xykA6 PRO 137 HD3 0.03 0.24 0.16 -0.04 3.65 4.04 1xykA6 LEU 138 H -0.07 0.25 0.04 -0.55 8.37 8.05 1xykA6 LEU 138 HA -0.07 0.09 0.80 -0.75 4.35 4.43 1xykA6 LEU 138 HB2 -0.01 0.04 -0.12 -0.04 1.64 1.51 1xykA6 LEU 138 HB3 -0.04 0.04 0.04 -0.04 1.64 1.63 1xykA6 LEU 138 HG -0.00 -0.01 -0.03 -0.04 1.64 1.55 1xykA6 LEU 138 HD13 -0.16 -0.01 -0.14 -0.04 0.93 0.57 1xykA6 LEU 138 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.74 1xykA6 ILE 139 H -0.20 0.19 0.05 -0.55 8.25 7.74 1xykA6 ILE 139 HA -0.48 0.18 0.76 -0.75 4.18 3.89 1xykA6 ILE 139 HB -0.43 -0.01 -0.05 -0.04 1.89 1.35 1xykA6 ILE 139 HG12 -0.15 0.05 -0.10 -0.04 1.49 1.25 1xykA6 ILE 139 HG13 -0.19 0.08 -0.29 -0.04 1.21 0.78 1xykA6 ILE 139 HG23 -0.47 0.04 0.03 -0.04 0.93 0.49 1xykA6 ILE 139 HD13 -0.08 -0.01 -0.38 -0.04 0.88 0.36 1xykA6 HIS 140 H -0.50 0.22 0.15 -0.55 8.41 7.72 1xykA6 HIS 140 HA -0.32 0.08 0.84 -0.75 4.63 4.48 1xykA6 HIS 140 HB2 -0.18 0.05 0.07 -0.04 3.26 3.16 1xykA6 HIS 140 HB3 -0.12 -0.05 0.03 -0.04 3.20 3.01 1xykA6 HIS 140 HD2 -0.10 0.02 -0.02 -0.04 6.97 6.82 1xykA6 HIS 140 HE1 -0.03 0.02 -0.10 -0.04 7.75 7.60 1xykA6 PHE 141 H 0.07 0.04 0.18 -0.55 8.34 8.07 1xykA6 PHE 141 HA -0.03 0.26 0.76 -0.75 4.62 4.86 1xykA6 PHE 141 HB2 -0.04 -0.03 0.11 -0.04 3.15 3.16 1xykA6 PHE 141 HB3 -0.06 0.01 0.01 -0.04 3.06 2.98 1xykA6 PHE 141 HD2 -0.10 -0.01 -0.05 -0.04 7.28 7.09 1xykA6 PHE 141 HE2 -0.20 0.05 -0.04 -0.04 7.38 7.14 1xykA6 PHE 141 HZ -0.30 0.03 -0.06 -0.04 7.32 6.94 1xykA6 GLY 142 H 0.13 0.00 0.13 -0.55 8.43 8.15 1xykA6 GLY 142 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 1xykA6 GLY 142 HA3 0.05 0.22 0.67 -0.51 4.01 4.45 1xykA6 ASN 143 H 0.13 0.12 -0.22 -0.55 8.53 8.01 1xykA6 ASN 143 HA 0.07 0.22 0.65 -0.75 4.76 4.95 1xykA6 ASN 143 HB2 0.04 -0.01 0.09 -0.04 2.88 2.96 1xykA6 ASN 143 HB3 0.10 -0.11 0.07 -0.04 2.79 2.80 1xykA6 ASN 143 HD21 0.05 -0.02 -0.15 -0.04 7.03 6.87 1xykA6 ASN 143 HD22 0.04 0.11 -0.15 -0.04 7.74 7.71 1xykA6 ASP 144 H 0.09 0.25 0.12 -0.55 8.40 8.31 1xykA6 ASP 144 HA 0.08 0.11 0.38 -0.75 4.63 4.45 1xykA6 ASP 144 HB2 0.06 0.07 0.03 -0.04 2.71 2.84 1xykA6 ASP 144 HB3 0.08 0.03 0.11 -0.04 2.70 2.88 1xykA6 TYR 145 H 0.19 0.04 0.04 -0.55 8.29 8.01 1xykA6 TYR 145 HA 0.05 0.16 0.52 -0.75 4.56 4.55 1xykA6 TYR 145 HB2 0.03 0.09 0.09 -0.04 3.06 3.24 1xykA6 TYR 145 HB3 0.02 -0.10 0.08 -0.04 2.98 2.95 1xykA6 TYR 145 HD2 0.03 -0.02 -0.05 -0.04 7.15 7.07 1xykA6 TYR 145 HE2 0.06 0.02 -0.06 -0.04 6.85 6.83 1xykA6 GLU 146 H 0.04 0.00 -0.38 -0.55 8.60 7.72 1xykA6 GLU 146 HA -0.61 0.11 0.26 -0.75 4.29 3.29 1xykA6 GLU 146 HB2 -0.02 -0.09 0.02 -0.04 2.09 1.96 1xykA6 GLU 146 HB3 -0.22 0.08 0.00 -0.04 1.99 1.82 1xykA6 GLU 146 HG2 -0.42 0.04 0.02 -0.04 2.34 1.94 1xykA6 GLU 146 HG3 -0.11 -0.03 -0.02 -0.04 2.34 2.14 1xykA6 ASP 147 H -0.02 0.35 -0.11 -0.55 8.40 8.08 1xykA6 ASP 147 HA 0.05 0.07 0.50 -0.75 4.63 4.50 1xykA6 ASP 147 HB2 0.18 -0.05 0.19 -0.04 2.71 2.99 1xykA6 ASP 147 HB3 0.09 0.08 0.22 -0.04 2.70 3.05 1xykA6 ARG 148 H 0.01 0.56 -0.19 -0.55 8.46 8.28 1xykA6 ARG 148 HA 0.05 -0.03 0.36 -0.75 4.34 3.96 1xykA6 ARG 148 HB2 0.05 0.12 0.26 -0.04 1.90 2.28 1xykA6 ARG 148 HB3 0.03 0.01 -0.07 -0.04 1.80 1.73 1xykA6 ARG 148 HG2 0.07 -0.01 0.00 -0.04 1.67 1.68 1xykA6 ARG 148 HG3 0.05 -0.01 0.01 -0.04 1.67 1.67 1xykA6 ARG 148 HD2 0.06 -0.08 0.01 -0.04 3.22 3.17 1xykA6 ARG 148 HD3 0.07 0.02 -0.00 -0.04 3.22 3.27 1xykA6 TYR 149 H -0.06 0.35 -0.45 -0.55 8.29 7.58 1xykA6 TYR 149 HA -0.09 0.02 0.28 -0.75 4.56 4.02 1xykA6 TYR 149 HB2 -0.50 -0.01 0.10 -0.04 3.06 2.61 1xykA6 TYR 149 HB3 -0.13 0.12 0.05 -0.04 2.98 2.98 1xykA6 TYR 149 HD2 -0.09 0.04 -0.10 -0.04 7.15 6.96 1xykA6 TYR 149 HE2 0.09 0.00 -0.01 -0.04 6.85 6.89 1xykA6 TYR 150 H 0.20 0.36 -0.31 -0.55 8.29 8.00 1xykA6 TYR 150 HA 0.05 0.16 0.82 -0.75 4.56 4.84 1xykA6 TYR 150 HB2 -0.07 0.06 0.15 -0.04 3.06 3.15 1xykA6 TYR 150 HB3 -0.08 -0.00 0.03 -0.04 2.98 2.88 1xykA6 TYR 150 HD2 -0.18 -0.02 -0.23 -0.04 7.15 6.68 1xykA6 TYR 150 HE2 -0.46 -0.02 -0.02 -0.04 6.85 6.30 1xykA6 ARG 151 H 0.12 0.54 0.17 -0.55 8.46 8.73 1xykA6 ARG 151 HA 0.09 -0.00 0.28 -0.75 4.34 3.96 1xykA6 ARG 151 HB2 0.08 0.06 -0.15 -0.04 1.90 1.86 1xykA6 ARG 151 HB3 0.06 0.01 -0.05 -0.04 1.80 1.79 1xykA6 ARG 151 HG2 0.09 0.00 0.01 -0.04 1.67 1.73 1xykA6 ARG 151 HG3 0.08 -0.05 -0.04 -0.04 1.67 1.62 1xykA6 ARG 151 HD2 0.07 0.01 0.11 -0.04 3.22 3.38 1xykA6 ARG 151 HD3 0.07 -0.00 0.01 -0.04 3.22 3.26 1xykA6 GLU 152 H 0.03 0.46 -0.47 -0.55 8.60 8.07 1xykA6 GLU 152 HA 0.03 0.01 0.53 -0.75 4.29 4.10 1xykA6 GLU 152 HB2 -0.05 0.09 -0.03 -0.04 2.09 2.05 1xykA6 GLU 152 HB3 -0.04 -0.03 -0.07 -0.04 1.99 1.81 1xykA6 GLU 152 HG2 0.01 -0.01 0.00 -0.04 2.34 2.29 1xykA6 GLU 152 HG3 -0.04 -0.03 -0.04 -0.04 2.34 2.19 1xykA6 ASN 153 H -0.01 0.50 -0.13 -0.55 8.53 8.35 1xykA6 ASN 153 HA 0.02 0.08 0.57 -0.75 4.76 4.68 1xykA6 ASN 153 HB2 -0.50 -0.05 0.14 -0.04 2.88 2.43 1xykA6 ASN 153 HB3 -0.09 0.13 -0.11 -0.04 2.79 2.68 1xykA6 ASN 153 HD21 -0.09 0.00 -0.32 -0.04 7.03 6.59 1xykA6 ASN 153 HD22 -0.15 0.03 -0.07 -0.04 7.74 7.50 1xykA6 MET 154 H 0.07 0.23 0.03 -0.55 8.47 8.26 1xykA6 MET 154 HA 0.08 0.05 0.27 -0.75 4.52 4.16 1xykA6 MET 154 HB2 0.16 -0.06 0.08 -0.04 2.15 2.29 1xykA6 MET 154 HB3 0.12 0.04 -0.03 -0.04 2.03 2.11 1xykA6 MET 154 HG2 0.13 -0.07 -0.23 -0.04 2.63 2.42 1xykA6 MET 154 HG3 0.10 0.09 -0.04 -0.04 2.56 2.68 1xykA6 MET 154 HE3 0.07 -0.01 -0.06 -0.04 2.10 2.06 1xykA6 TYR 155 H 0.24 0.06 -0.23 -0.55 8.29 7.80 1xykA6 TYR 155 HA 0.05 0.05 0.30 -0.75 4.56 4.21 1xykA6 TYR 155 HB2 0.02 0.04 0.06 -0.04 3.06 3.13 1xykA6 TYR 155 HB3 0.03 -0.06 0.07 -0.04 2.98 2.98 1xykA6 TYR 155 HD2 0.01 -0.02 -0.16 -0.04 7.15 6.94 1xykA6 TYR 155 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.82 1xykA6 ARG 156 H -0.53 0.50 -0.24 -0.55 8.46 7.63 1xykA6 ARG 156 HA -0.14 0.05 0.48 -0.75 4.34 3.98 1xykA6 ARG 156 HB2 -0.45 0.05 0.08 -0.04 1.90 1.55 1xykA6 ARG 156 HB3 -0.30 -0.05 0.10 -0.04 1.80 1.51 1xykA6 ARG 156 HG2 -0.39 -0.02 -0.02 -0.04 1.67 1.20 1xykA6 ARG 156 HG3 -1.07 0.04 0.06 -0.04 1.67 0.65 1xykA6 ARG 156 HD2 -0.17 -0.01 0.02 -0.04 3.22 3.02 1xykA6 ARG 156 HD3 -0.18 -0.03 0.01 -0.04 3.22 2.98 1xykA6 TYR 157 H 0.05 0.29 -0.20 -0.55 8.29 7.88 1xykA6 TYR 157 HA -0.11 0.03 0.47 -0.75 4.56 4.19 1xykA6 TYR 157 HB2 -0.10 0.17 0.10 -0.04 3.06 3.19 1xykA6 TYR 157 HB3 -0.08 0.05 0.06 -0.04 2.98 2.97 1xykA6 TYR 157 HD2 -0.29 0.08 0.05 -0.04 7.15 6.94 1xykA6 TYR 157 HE2 -0.50 -0.02 0.02 -0.04 6.85 6.30 1xykA6 PRO 158 HA 0.05 0.08 0.46 -0.51 4.44 4.52 1xykA6 PRO 158 HB2 -0.02 0.06 0.07 -0.04 2.28 2.35 1xykA6 PRO 158 HB3 0.07 0.03 0.13 -0.04 2.02 2.21 1xykA6 PRO 158 HG2 -0.07 0.01 0.12 -0.04 2.03 2.05 1xykA6 PRO 158 HG3 -0.35 0.01 0.10 -0.04 2.03 1.75 1xykA6 PRO 158 HD2 0.11 0.02 0.22 -0.04 3.68 3.99 1xykA6 PRO 158 HD3 -0.08 0.14 0.22 -0.04 3.65 3.88 1xykA6 ASP 159 H 0.03 0.13 0.14 -0.55 8.40 8.16 1xykA6 ASP 159 HA 0.03 0.17 0.63 -0.75 4.63 4.70 1xykA6 ASP 159 HB2 0.04 0.07 0.05 -0.04 2.71 2.83 1xykA6 ASP 159 HB3 0.06 0.07 -0.10 -0.04 2.70 2.69 1xykA6 GLN 160 H -0.03 0.24 -0.13 -0.55 8.47 8.01 1xykA6 GLN 160 HA -0.01 0.24 0.45 -0.75 4.36 4.29 1xykA6 GLN 160 HB2 -0.09 -0.06 -0.09 -0.04 2.15 1.87 1xykA6 GLN 160 HB3 -0.04 0.23 -0.02 -0.04 2.02 2.15 1xykA6 GLN 160 HG2 0.02 0.04 -0.38 -0.04 2.40 2.03 1xykA6 GLN 160 HG3 0.02 -0.17 -0.52 -0.04 2.39 1.68 1xykA6 GLN 160 HE21 0.02 0.51 0.07 -0.04 6.97 7.53 1xykA6 GLN 160 HE22 0.04 -0.07 -0.03 -0.04 7.69 7.59 1xykA6 VAL 161 H -0.06 0.20 0.06 -0.55 8.24 7.89 1xykA6 VAL 161 HA -0.58 0.17 0.58 -0.75 4.13 3.54 1xykA6 VAL 161 HB 0.01 -0.10 0.13 -0.04 2.12 2.11 1xykA6 VAL 161 HG13 -0.06 0.04 -0.20 -0.04 0.97 0.71 1xykA6 VAL 161 HG23 0.11 0.00 -0.24 -0.04 0.95 0.78 1xykA6 TYR 162 H 0.13 0.22 0.16 -0.55 8.29 8.25 1xykA6 TYR 162 HA -0.06 0.16 0.74 -0.75 4.56 4.65 1xykA6 TYR 162 HB2 0.10 -0.08 -0.05 -0.04 3.06 2.98 1xykA6 TYR 162 HB3 0.10 0.22 -0.00 -0.04 2.98 3.26 1xykA6 TYR 162 HD2 0.03 0.03 -0.02 -0.04 7.15 7.16 1xykA6 TYR 162 HE2 0.06 0.06 -0.00 -0.04 6.85 6.93 1xykA6 TYR 163 H -0.28 0.24 0.04 -0.55 8.29 7.74 1xykA6 TYR 163 HA 0.41 0.14 0.66 -0.75 4.56 5.02 1xykA6 TYR 163 HB2 0.27 -0.04 0.12 -0.04 3.06 3.37 1xykA6 TYR 163 HB3 0.23 0.10 -0.19 -0.04 2.98 3.08 1xykA6 TYR 163 HD2 0.18 0.02 -0.40 -0.04 7.15 6.91 1xykA6 TYR 163 HE2 0.10 0.01 -0.18 -0.04 6.85 6.74 1xykA6 ARG 164 H 0.29 0.17 0.20 -0.55 8.46 8.58 1xykA6 ARG 164 HA -0.10 0.24 0.80 -0.75 4.34 4.52 1xykA6 ARG 164 HB2 -0.07 -0.05 0.07 -0.04 1.90 1.81 1xykA6 ARG 164 HB3 -0.01 0.02 -0.08 -0.04 1.80 1.68 1xykA6 ARG 164 HG2 -0.20 0.02 -0.01 -0.04 1.67 1.44 1xykA6 ARG 164 HG3 -0.20 0.08 0.10 -0.04 1.67 1.61 1xykA6 ARG 164 HD2 -0.88 0.09 -0.14 -0.04 3.22 2.25 1xykA6 ARG 164 HD3 -1.54 -0.06 -0.15 -0.04 3.22 1.43 1xykA6 PRO 165 HA 0.12 0.08 0.35 -0.51 4.44 4.48 1xykA6 PRO 165 HB2 0.01 0.08 0.16 -0.04 2.28 2.49 1xykA6 PRO 165 HB3 0.05 0.04 0.07 -0.04 2.02 2.13 1xykA6 PRO 165 HG2 -0.00 0.07 0.02 -0.04 2.03 2.08 1xykA6 PRO 165 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1xykA6 PRO 165 HD2 -0.03 0.12 0.10 -0.04 3.68 3.83 1xykA6 PRO 165 HD3 -0.03 0.16 0.19 -0.04 3.65 3.93 1xykA6 VAL 166 H 0.14 0.51 -0.17 -0.55 8.24 8.17 1xykA6 VAL 166 HA 0.01 0.13 0.32 -0.75 4.13 3.84 1xykA6 VAL 166 HB 0.13 0.05 0.04 -0.04 2.12 2.30 1xykA6 VAL 166 HG13 0.30 0.01 0.11 -0.04 0.97 1.35 1xykA6 VAL 166 HG23 -0.07 -0.06 -0.07 -0.04 0.95 0.70 1xykA6 ASP 167 H 0.01 0.04 -0.15 -0.55 8.40 7.76 1xykA6 ASP 167 HA -0.15 -0.06 0.28 -0.75 4.63 3.94 1xykA6 ASP 167 HB2 -0.09 -0.01 -0.12 -0.04 2.71 2.44 1xykA6 ASP 167 HB3 -0.09 0.18 0.02 -0.04 2.70 2.76 1xykA6 GLN 168 H -0.12 -0.16 -0.10 -0.55 8.47 7.55 1xykA6 GLN 168 HA -0.18 0.25 0.71 -0.75 4.36 4.38 1xykA6 GLN 168 HB2 -0.18 0.27 -0.25 -0.04 2.15 1.94 1xykA6 GLN 168 HB3 -0.42 -0.15 -0.04 -0.04 2.02 1.38 1xykA6 GLN 168 HG2 -0.16 -0.02 0.00 -0.04 2.40 2.18 1xykA6 GLN 168 HG3 -0.13 0.09 0.03 -0.04 2.39 2.33 1xykA6 GLN 168 HE21 -0.11 0.05 -0.01 -0.04 6.97 6.86 1xykA6 GLN 168 HE22 -0.14 -0.02 -0.03 -0.04 7.69 7.46 1xykA6 TYR 169 H -0.12 0.08 0.07 -0.55 8.29 7.77 1xykA6 TYR 169 HA -0.05 0.20 0.29 -0.75 4.56 4.24 1xykA6 TYR 169 HB2 -0.03 -0.02 0.01 -0.04 3.06 2.97 1xykA6 TYR 169 HB3 0.01 -0.12 0.14 -0.04 2.98 2.97 1xykA6 TYR 169 HD2 0.08 0.03 0.03 -0.04 7.15 7.24 1xykA6 TYR 169 HE2 0.05 0.07 -0.01 -0.04 6.85 6.92 1xykA6 SER 170 H -0.25 0.06 -0.82 -0.55 8.46 6.90 1xykA6 SER 170 HA -0.33 -0.01 0.24 -0.75 4.49 3.64 1xykA6 SER 170 HB2 -0.16 0.02 0.05 -0.04 3.95 3.81 1xykA6 SER 170 HB3 -1.22 0.06 -0.00 -0.04 3.93 2.73 1xykA6 ASN 171 H -0.35 -0.01 -0.11 -0.55 8.53 7.52 1xykA6 ASN 171 HA -1.33 -0.03 0.20 -0.75 4.76 2.85 1xykA6 ASN 171 HB2 -0.01 0.05 0.16 -0.04 2.88 3.03 1xykA6 ASN 171 HB3 0.03 -0.06 -0.01 -0.04 2.79 2.71 1xykA6 ASN 171 HD21 0.01 0.02 0.06 -0.04 7.03 7.08 1xykA6 ASN 171 HD22 0.03 -0.05 -0.07 -0.04 7.74 7.62 1xykA6 GLN 172 H -0.12 0.19 -0.35 -0.55 8.47 7.64 1xykA6 GLN 172 HA 0.06 0.23 0.64 -0.75 4.36 4.54 1xykA6 GLN 172 HB2 0.04 0.28 0.10 -0.04 2.15 2.52 1xykA6 GLN 172 HB3 0.08 -0.21 0.24 -0.04 2.02 2.08 1xykA6 GLN 172 HG2 0.03 -0.14 0.10 -0.04 2.40 2.35 1xykA6 GLN 172 HG3 0.04 0.09 0.06 -0.04 2.39 2.53 1xykA6 GLN 172 HE21 0.05 0.12 0.02 -0.04 6.97 7.13 1xykA6 GLN 172 HE22 0.06 -0.00 0.02 -0.04 7.69 7.72 1xykA6 ASN 173 H 0.04 0.08 0.14 -0.55 8.53 8.25 1xykA6 ASN 173 HA -0.01 0.30 0.59 -0.75 4.76 4.88 1xykA6 ASN 173 HB2 -0.00 0.10 -0.04 -0.04 2.88 2.90 1xykA6 ASN 173 HB3 -0.03 -0.07 0.18 -0.04 2.79 2.82 1xykA6 ASN 173 HD21 -0.06 -0.06 -0.16 -0.04 7.03 6.71 1xykA6 ASN 173 HD22 -0.05 0.05 -0.09 -0.04 7.74 7.62 1xykA6 ASN 174 H -0.16 0.19 0.19 -0.55 8.53 8.20 1xykA6 ASN 174 HA -0.15 0.11 0.45 -0.75 4.76 4.42 1xykA6 ASN 174 HB2 -0.16 0.09 0.14 -0.04 2.88 2.91 1xykA6 ASN 174 HB3 -0.49 -0.03 0.16 -0.04 2.79 2.40 1xykA6 ASN 174 HD21 -0.04 0.05 -0.02 -0.04 7.03 6.98 1xykA6 ASN 174 HD22 -0.07 0.03 0.03 -0.04 7.74 7.69 1xykA6 PHE 175 H -0.27 0.01 -0.31 -0.55 8.34 7.22 1xykA6 PHE 175 HA -0.16 0.09 0.34 -0.75 4.62 4.13 1xykA6 PHE 175 HB2 0.02 -0.01 0.01 -0.04 3.15 3.13 1xykA6 PHE 175 HB3 -0.22 -0.09 -0.05 -0.04 3.06 2.66 1xykA6 PHE 175 HD2 -0.27 -0.07 -0.38 -0.04 7.28 6.53 1xykA6 PHE 175 HE2 -0.86 0.18 -0.21 -0.04 7.38 6.45 1xykA6 PHE 175 HZ -0.54 0.22 -0.30 -0.04 7.32 6.66 1xykA6 VAL 176 H -0.48 0.25 -0.42 -0.55 8.24 7.04 1xykA6 VAL 176 HA -1.08 0.07 0.42 -0.75 4.13 2.79 1xykA6 VAL 176 HB -0.41 0.13 0.04 -0.04 2.12 1.85 1xykA6 VAL 176 HG13 -0.15 0.03 0.04 -0.04 0.97 0.84 1xykA6 VAL 176 HG23 -0.29 -0.02 0.05 -0.04 0.95 0.64 1xykA6 ARG 177 H -0.24 0.51 -0.04 -0.55 8.46 8.13 1xykA6 ARG 177 HA -0.12 0.03 0.34 -0.75 4.34 3.84 1xykA6 ARG 177 HB2 -0.12 0.06 0.12 -0.04 1.90 1.91 1xykA6 ARG 177 HB3 -0.11 0.06 0.14 -0.04 1.80 1.85 1xykA6 ARG 177 HG2 -0.06 -0.00 -0.00 -0.04 1.67 1.56 1xykA6 ARG 177 HG3 -0.06 -0.01 -0.00 -0.04 1.67 1.56 1xykA6 ARG 177 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.12 1xykA6 ARG 177 HD3 -0.08 0.01 -0.00 -0.04 3.22 3.11 1xykA6 ASP 178 H -0.16 0.70 -0.13 -0.55 8.40 8.26 1xykA6 ASP 178 HA -0.03 0.00 0.26 -0.75 4.63 4.11 1xykA6 ASP 178 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 1xykA6 ASP 178 HB3 0.01 0.11 0.08 -0.04 2.70 2.86 1xykA6 CYS 179 H -0.16 0.32 -0.60 -0.55 8.50 7.51 1xykA6 CYS 179 HA 0.07 0.10 0.65 -0.75 4.58 4.64 1xykA6 CYS 179 HB2 -0.11 0.01 0.18 -0.04 2.97 3.01 1xykA6 CYS 179 HB3 -0.20 0.16 0.26 -0.04 2.97 3.15 1xykA6 VAL 180 H -0.11 0.61 0.10 -0.55 8.24 8.29 1xykA6 VAL 180 HA -0.02 -0.03 0.29 -0.75 4.13 3.61 1xykA6 VAL 180 HB -0.07 0.09 0.13 -0.04 2.12 2.23 1xykA6 VAL 180 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.91 1xykA6 VAL 180 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.80 1xykA6 ASN 181 H -0.05 0.39 -0.51 -0.55 8.53 7.82 1xykA6 ASN 181 HA -0.03 0.03 0.60 -0.75 4.76 4.61 1xykA6 ASN 181 HB2 -0.06 0.11 0.14 -0.04 2.88 3.03 1xykA6 ASN 181 HB3 -0.05 -0.03 0.02 -0.04 2.79 2.69 1xykA6 ASN 181 HD21 -0.04 -0.08 -0.08 -0.04 7.03 6.79 1xykA6 ASN 181 HD22 -0.04 -0.09 -0.11 -0.04 7.74 7.46 1xykA6 ILE 182 H -0.11 0.41 0.07 -0.55 8.25 8.07 1xykA6 ILE 182 HA -0.18 -0.00 0.30 -0.75 4.18 3.54 1xykA6 ILE 182 HB -0.33 0.15 0.25 -0.04 1.89 1.91 1xykA6 ILE 182 HG12 -0.84 0.07 0.08 -0.04 1.49 0.76 1xykA6 ILE 182 HG13 -1.18 -0.04 0.00 -0.04 1.21 -0.05 1xykA6 ILE 182 HG23 -0.66 -0.02 -0.14 -0.04 0.93 0.06 1xykA6 ILE 182 HD13 -0.19 -0.02 -0.00 -0.04 0.88 0.62 1xykA6 THR 183 H 0.04 0.83 -0.01 -0.55 8.28 8.58 1xykA6 THR 183 HA 0.40 0.01 0.43 -0.75 4.39 4.47 1xykA6 THR 183 HB 0.08 0.01 0.02 -0.04 4.32 4.40 1xykA6 THR 183 HG23 0.06 -0.00 0.02 -0.04 1.22 1.25 1xykA6 VAL 184 H 0.06 0.42 -0.21 -0.55 8.24 7.96 1xykA6 VAL 184 HA 0.18 0.02 0.45 -0.75 4.13 4.03 1xykA6 VAL 184 HB 0.07 0.22 0.25 -0.04 2.12 2.62 1xykA6 VAL 184 HG13 0.25 -0.03 -0.02 -0.04 0.97 1.13 1xykA6 VAL 184 HG23 0.06 -0.01 0.07 -0.04 0.95 1.03 1xykA6 LYS 185 H 0.02 0.62 -0.06 -0.55 8.42 8.44 1xykA6 LYS 185 HA -0.02 -0.08 0.28 -0.75 4.32 3.74 1xykA6 LYS 185 HB2 -0.06 0.12 0.12 -0.04 1.87 2.01 1xykA6 LYS 185 HB3 -0.07 -0.03 0.00 -0.04 1.79 1.65 1xykA6 LYS 185 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.35 1xykA6 LYS 185 HG3 -0.03 0.05 0.05 -0.04 1.46 1.49 1xykA6 LYS 185 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1xykA6 LYS 185 HD3 -0.06 -0.01 -0.09 -0.04 1.68 1.48 1xykA6 LYS 185 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.88 1xykA6 LYS 185 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1xykA6 GLN 186 H 0.02 0.48 -0.41 -0.55 8.47 8.02 1xykA6 GLN 186 HA -0.07 -0.01 0.65 -0.75 4.36 4.17 1xykA6 GLN 186 HB2 0.05 0.16 0.20 -0.04 2.15 2.52 1xykA6 GLN 186 HB3 -0.18 -0.06 0.09 -0.04 2.02 1.84 1xykA6 GLN 186 HG2 -0.25 0.01 0.04 -0.04 2.40 2.16 1xykA6 GLN 186 HG3 -0.48 -0.00 -0.04 -0.04 2.39 1.83 1xykA6 GLN 186 HE21 -2.97 0.06 -0.04 -0.04 6.97 3.97 1xykA6 GLN 186 HE22 -0.77 -0.02 -0.00 -0.04 7.69 6.86 1xykA6 HIS 187 H 0.27 0.53 0.09 -0.55 8.41 8.76 1xykA6 HIS 187 HA 0.12 0.03 0.47 -0.75 4.63 4.49 1xykA6 HIS 187 HB2 0.23 0.12 0.25 -0.04 3.26 3.82 1xykA6 HIS 187 HB3 0.43 -0.05 0.02 -0.04 3.20 3.56 1xykA6 HIS 187 HD2 0.17 -0.01 0.02 -0.04 6.97 7.09 1xykA6 HIS 187 HE1 -0.01 0.04 0.03 -0.04 7.75 7.77 1xykA6 THR 188 H 0.13 0.63 -0.05 -0.55 8.28 8.44 1xykA6 THR 188 HA -0.48 0.02 0.31 -0.75 4.39 3.48 1xykA6 THR 188 HB -0.18 0.05 -0.03 -0.04 4.32 4.13 1xykA6 THR 188 HG23 -0.84 -0.02 -0.03 -0.04 1.22 0.29 1xykA6 VAL 189 H -0.06 0.53 -0.16 -0.55 8.24 8.00 1xykA6 VAL 189 HA -0.08 0.03 0.60 -0.75 4.13 3.92 1xykA6 VAL 189 HB -0.05 0.10 0.15 -0.04 2.12 2.27 1xykA6 VAL 189 HG13 -0.05 -0.01 -0.04 -0.04 0.97 0.83 1xykA6 VAL 189 HG23 -0.06 0.02 0.07 -0.04 0.95 0.93 1xykA6 THR 190 H -0.04 0.59 -0.14 -0.55 8.28 8.14 1xykA6 THR 190 HA -0.06 0.02 0.33 -0.75 4.39 3.94 1xykA6 THR 190 HB -0.11 0.07 0.27 -0.04 4.32 4.51 1xykA6 THR 190 HG23 -0.20 -0.01 -0.10 -0.04 1.22 0.87 1xykA6 THR 191 H -0.05 0.71 -0.10 -0.55 8.28 8.30 1xykA6 THR 191 HA -0.02 0.04 0.30 -0.75 4.39 3.94 1xykA6 THR 191 HB 0.06 -0.06 -0.14 -0.04 4.32 4.14 1xykA6 THR 191 HG23 0.16 0.04 -0.03 -0.04 1.22 1.34 1xykA6 THR 192 H -0.08 0.49 -0.18 -0.55 8.28 7.96 1xykA6 THR 192 HA -0.05 -0.02 0.50 -0.75 4.39 4.07 1xykA6 THR 192 HB -0.07 0.12 0.20 -0.04 4.32 4.53 1xykA6 THR 192 HG23 -0.05 -0.03 0.03 -0.04 1.22 1.13 1xykA6 THR 193 H -0.05 0.50 -0.35 -0.55 8.28 7.83 1xykA6 THR 193 HA -0.03 -0.01 0.47 -0.75 4.39 4.07 1xykA6 THR 193 HB -0.04 0.13 0.17 -0.04 4.32 4.54 1xykA6 THR 193 HG23 -0.03 -0.03 0.02 -0.04 1.22 1.14 1xykA6 LYS 194 H -0.03 0.24 -0.39 -0.55 8.42 7.69 1xykA6 LYS 194 HA -0.02 0.13 0.76 -0.75 4.32 4.43 1xykA6 LYS 194 HB2 -0.04 -0.01 -0.02 -0.04 1.87 1.76 1xykA6 LYS 194 HB3 -0.03 -0.06 0.00 -0.04 1.79 1.67 1xykA6 LYS 194 HG2 -0.03 -0.02 -0.38 -0.04 1.46 0.98 1xykA6 LYS 194 HG3 -0.05 -0.09 -0.11 -0.04 1.46 1.18 1xykA6 LYS 194 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 1xykA6 LYS 194 HD3 -0.02 0.06 0.01 -0.04 1.68 1.68 1xykA6 LYS 194 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.86 1xykA6 LYS 194 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1xykA6 GLY 195 H -0.02 0.45 0.13 -0.55 8.43 8.45 1xykA6 GLY 195 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 1xykA6 GLY 195 HA3 -0.01 0.05 0.65 -0.51 4.01 4.19 1xykA6 GLU 196 H 0.01 0.30 0.17 -0.55 8.60 8.52 1xykA6 GLU 196 HA 0.02 0.12 0.53 -0.75 4.29 4.21 1xykA6 GLU 196 HB2 0.01 0.12 -0.30 -0.04 2.09 1.87 1xykA6 GLU 196 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.93 1xykA6 GLU 196 HG2 0.06 0.05 0.09 -0.04 2.34 2.50 1xykA6 GLU 196 HG3 0.03 -0.09 0.19 -0.04 2.34 2.42 1xykA6 ASN 197 H 0.08 0.17 0.16 -0.55 8.53 8.40 1xykA6 ASN 197 HA 0.12 0.19 0.84 -0.75 4.76 5.15 1xykA6 ASN 197 HB2 0.06 0.00 0.01 -0.04 2.88 2.92 1xykA6 ASN 197 HB3 0.10 0.00 0.01 -0.04 2.79 2.86 1xykA6 ASN 197 HD21 0.04 -0.05 -0.32 -0.04 7.03 6.66 1xykA6 ASN 197 HD22 0.03 0.02 -0.11 -0.04 7.74 7.64 1xykA6 PHE 198 H 0.22 0.27 0.22 -0.55 8.34 8.49 1xykA6 PHE 198 HA 0.07 0.13 0.72 -0.75 4.62 4.79 1xykA6 PHE 198 HB2 0.03 0.02 -0.02 -0.04 3.15 3.14 1xykA6 PHE 198 HB3 0.04 -0.02 -0.10 -0.04 3.06 2.93 1xykA6 PHE 198 HD2 0.05 0.05 -0.24 -0.04 7.28 7.09 1xykA6 PHE 198 HE2 0.09 0.03 -0.11 -0.04 7.38 7.35 1xykA6 PHE 198 HZ 0.15 0.00 -0.10 -0.04 7.32 7.33 1xykA6 THR 199 H 0.02 0.22 0.20 -0.55 8.28 8.18 1xykA6 THR 199 HA 0.08 0.23 0.75 -0.75 4.39 4.69 1xykA6 THR 199 HB 0.03 -0.12 0.13 -0.04 4.32 4.31 1xykA6 THR 199 HG23 0.11 0.05 -0.14 -0.04 1.22 1.19 1xykA6 GLU 200 H 0.02 0.24 0.16 -0.55 8.60 8.47 1xykA6 GLU 200 HA 0.00 0.15 0.62 -0.75 4.29 4.31 1xykA6 GLU 200 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1xykA6 GLU 200 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 1xykA6 GLU 200 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1xykA6 GLU 200 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 1xykA6 THR 201 H -0.07 0.09 -0.06 -0.55 8.28 7.69 1xykA6 THR 201 HA -0.18 0.12 0.46 -0.75 4.39 4.04 1xykA6 THR 201 HB -0.22 -0.05 0.12 -0.04 4.32 4.13 1xykA6 THR 201 HG23 -0.40 0.03 -0.06 -0.04 1.22 0.75 1xykA6 ASP 202 H -0.25 0.05 -0.17 -0.55 8.40 7.49 1xykA6 ASP 202 HA -0.22 0.11 0.35 -0.75 4.63 4.12 1xykA6 ASP 202 HB2 0.07 0.01 0.11 -0.04 2.71 2.86 1xykA6 ASP 202 HB3 -0.06 -0.00 0.15 -0.04 2.70 2.75 1xykA6 MET 203 H -0.09 0.43 -0.21 -0.55 8.47 8.05 1xykA6 MET 203 HA -0.07 0.01 0.30 -0.75 4.52 4.00 1xykA6 MET 203 HB2 -0.01 0.01 0.20 -0.04 2.15 2.31 1xykA6 MET 203 HB3 0.01 -0.00 0.00 -0.04 2.03 2.00 1xykA6 MET 203 HG2 -0.05 -0.06 0.07 -0.04 2.63 2.55 1xykA6 MET 203 HG3 0.18 -0.02 -0.04 -0.04 2.56 2.64 1xykA6 MET 203 HE3 0.02 -0.01 0.03 -0.04 2.10 2.09 1xykA6 LYS 204 H -0.16 0.41 -0.43 -0.55 8.42 7.69 1xykA6 LYS 204 HA -0.09 0.04 0.55 -0.75 4.32 4.07 1xykA6 LYS 204 HB2 -0.15 0.20 0.22 -0.04 1.87 2.10 1xykA6 LYS 204 HB3 -0.25 0.00 0.10 -0.04 1.79 1.60 1xykA6 LYS 204 HG2 -0.09 -0.03 0.03 -0.04 1.46 1.33 1xykA6 LYS 204 HG3 -0.07 -0.02 0.06 -0.04 1.46 1.39 1xykA6 LYS 204 HD2 -0.06 0.05 0.03 -0.04 1.69 1.67 1xykA6 LYS 204 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 1xykA6 LYS 204 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.96 1xykA6 LYS 204 HE3 -0.04 0.00 0.07 -0.04 2.99 2.98 1xykA6 ILE 205 H -0.35 0.35 -0.11 -0.55 8.25 7.58 1xykA6 ILE 205 HA -0.50 0.02 0.43 -0.75 4.18 3.38 1xykA6 ILE 205 HB -0.93 0.10 0.18 -0.04 1.89 1.20 1xykA6 ILE 205 HG12 -1.09 -0.08 -0.03 -0.04 1.49 0.24 1xykA6 ILE 205 HG13 -0.58 0.19 0.13 -0.04 1.21 0.91 1xykA6 ILE 205 HG23 -1.47 -0.01 -0.04 -0.04 0.93 -0.63 1xykA6 ILE 205 HD13 -0.55 -0.03 -0.00 -0.04 0.88 0.26 1xykA6 MET 206 H -0.19 0.64 0.11 -0.55 8.47 8.49 1xykA6 MET 206 HA -0.06 0.04 0.36 -0.75 4.52 4.11 1xykA6 MET 206 HB2 -0.01 0.09 0.01 -0.04 2.15 2.20 1xykA6 MET 206 HB3 -0.05 0.07 0.10 -0.04 2.03 2.11 1xykA6 MET 206 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 1xykA6 MET 206 HG3 -0.00 -0.02 0.08 -0.04 2.56 2.58 1xykA6 MET 206 HE3 -0.45 -0.02 -0.02 -0.04 2.10 1.57 1xykA6 GLU 207 H -0.08 0.51 -0.38 -0.55 8.60 8.11 1xykA6 GLU 207 HA -0.03 -0.00 0.50 -0.75 4.29 4.00 1xykA6 GLU 207 HB2 -0.03 0.01 0.14 -0.04 2.09 2.17 1xykA6 GLU 207 HB3 -0.05 0.19 0.20 -0.04 1.99 2.29 1xykA6 GLU 207 HG2 -0.03 0.01 -0.25 -0.04 2.34 2.03 1xykA6 GLU 207 HG3 -0.04 -0.07 -0.00 -0.04 2.34 2.19 1xykA6 ARG 208 H -0.04 0.43 -0.03 -0.55 8.46 8.26 1xykA6 ARG 208 HA -0.03 -0.02 0.36 -0.75 4.34 3.90 1xykA6 ARG 208 HB2 0.16 0.14 0.23 -0.04 1.90 2.39 1xykA6 ARG 208 HB3 0.04 -0.05 -0.06 -0.04 1.80 1.68 1xykA6 ARG 208 HG2 0.12 -0.00 0.02 -0.04 1.67 1.77 1xykA6 ARG 208 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.62 1xykA6 ARG 208 HD2 0.03 0.17 0.14 -0.04 3.22 3.52 1xykA6 ARG 208 HD3 0.06 -0.01 0.04 -0.04 3.22 3.27 1xykA6 VAL 209 H -0.07 0.64 -0.20 -0.55 8.24 8.05 1xykA6 VAL 209 HA -0.05 0.01 0.39 -0.75 4.13 3.72 1xykA6 VAL 209 HB -0.07 0.03 0.04 -0.04 2.12 2.07 1xykA6 VAL 209 HG13 0.00 0.02 -0.01 -0.04 0.97 0.93 1xykA6 VAL 209 HG23 -0.14 0.01 -0.07 -0.04 0.95 0.71 1xykA6 VAL 210 H -0.04 0.68 0.04 -0.55 8.24 8.38 1xykA6 VAL 210 HA -0.03 0.06 0.45 -0.75 4.13 3.86 1xykA6 VAL 210 HB -0.03 0.14 0.21 -0.04 2.12 2.41 1xykA6 VAL 210 HG13 -0.01 -0.04 -0.08 -0.04 0.97 0.80 1xykA6 VAL 210 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.94 1xykA6 GLU 211 H -0.05 0.70 -0.15 -0.55 8.60 8.55 1xykA6 GLU 211 HA -0.10 -0.04 0.46 -0.75 4.29 3.85 1xykA6 GLU 211 HB2 -0.07 0.00 0.10 -0.04 2.09 2.08 1xykA6 GLU 211 HB3 -0.06 0.13 0.18 -0.04 1.99 2.20 1xykA6 GLU 211 HG2 -0.06 0.01 -0.12 -0.04 2.34 2.13 1xykA6 GLU 211 HG3 -0.10 -0.10 0.00 -0.04 2.34 2.10 1xykA6 GLN 212 H -0.05 0.67 -0.00 -0.55 8.47 8.55 1xykA6 GLN 212 HA -0.03 -0.02 0.34 -0.75 4.36 3.90 1xykA6 GLN 212 HB2 -0.06 -0.02 0.12 -0.04 2.15 2.15 1xykA6 GLN 212 HB3 -0.05 0.13 0.17 -0.04 2.02 2.23 1xykA6 GLN 212 HG2 -0.02 0.04 -0.20 -0.04 2.40 2.18 1xykA6 GLN 212 HG3 -0.02 -0.08 0.09 -0.04 2.39 2.33 1xykA6 GLN 212 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.87 1xykA6 GLN 212 HE22 -0.08 0.03 -0.01 -0.04 7.69 7.59 1xykA6 MET 213 H -0.02 0.60 -0.28 -0.55 8.47 8.23 1xykA6 MET 213 HA 0.01 0.01 0.45 -0.75 4.52 4.24 1xykA6 MET 213 HB2 -0.02 0.08 0.09 -0.04 2.15 2.26 1xykA6 MET 213 HB3 0.00 -0.09 -0.23 -0.04 2.03 1.67 1xykA6 MET 213 HG2 0.01 -0.03 -0.06 -0.04 2.63 2.51 1xykA6 MET 213 HG3 -0.00 0.15 -0.04 -0.04 2.56 2.62 1xykA6 MET 213 HE3 -0.02 -0.01 -0.16 -0.04 2.10 1.86 1xykA6 CYS 214 H -0.04 0.69 -0.14 -0.55 8.50 8.46 1xykA6 CYS 214 HA 0.02 -0.04 0.36 -0.75 4.58 4.16 1xykA6 CYS 214 HB2 -0.12 0.03 0.15 -0.04 2.97 2.99 1xykA6 CYS 214 HB3 -0.21 0.16 0.21 -0.04 2.97 3.09 1xykA6 VAL 215 H -0.01 0.49 -0.26 -0.55 8.24 7.92 1xykA6 VAL 215 HA 0.20 -0.03 0.57 -0.75 4.13 4.12 1xykA6 VAL 215 HB 0.03 0.11 0.19 -0.04 2.12 2.42 1xykA6 VAL 215 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 1xykA6 VAL 215 HG23 0.05 0.06 0.03 -0.04 0.95 1.04 1xykA6 THR 216 H 0.04 0.79 0.10 -0.55 8.28 8.66 1xykA6 THR 216 HA 0.05 -0.05 0.23 -0.75 4.39 3.87 1xykA6 THR 216 HB 0.03 0.08 0.12 -0.04 4.32 4.51 1xykA6 THR 216 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.10 1xykA6 GLN 217 H 0.08 0.79 -0.25 -0.55 8.47 8.54 1xykA6 GLN 217 HA 0.07 0.08 0.42 -0.75 4.36 4.17 1xykA6 GLN 217 HB2 0.08 0.07 0.01 -0.04 2.15 2.28 1xykA6 GLN 217 HB3 0.11 0.04 0.05 -0.04 2.02 2.17 1xykA6 GLN 217 HG2 0.13 0.06 0.06 -0.04 2.40 2.60 1xykA6 GLN 217 HG3 0.23 -0.10 -0.05 -0.04 2.39 2.43 1xykA6 GLN 217 HE21 -0.54 -0.09 -0.18 -0.04 6.97 6.12 1xykA6 GLN 217 HE22 -0.11 0.06 -0.14 -0.04 7.69 7.46 1xykA6 TYR 218 H 0.23 0.49 -0.25 -0.55 8.29 8.21 1xykA6 TYR 218 HA -0.11 -0.06 0.53 -0.75 4.56 4.17 1xykA6 TYR 218 HB2 0.06 0.35 0.32 -0.04 3.06 3.75 1xykA6 TYR 218 HB3 -0.11 -0.08 0.04 -0.04 2.98 2.79 1xykA6 TYR 218 HD2 -0.33 0.03 0.01 -0.04 7.15 6.81 1xykA6 TYR 218 HE2 -0.48 -0.10 -0.02 -0.04 6.85 6.20 1xykA6 GLN 219 H 0.13 0.67 -0.04 -0.55 8.47 8.69 1xykA6 GLN 219 HA 0.05 -0.18 0.18 -0.75 4.36 3.65 1xykA6 GLN 219 HB2 0.05 0.14 0.03 -0.04 2.15 2.32 1xykA6 GLN 219 HB3 0.04 -0.01 0.05 -0.04 2.02 2.05 1xykA6 GLN 219 HG2 0.07 0.08 -0.34 -0.04 2.40 2.16 1xykA6 GLN 219 HG3 0.05 -0.02 -0.07 -0.04 2.39 2.31 1xykA6 GLN 219 HE21 0.05 0.04 -0.04 -0.04 6.97 6.98 1xykA6 GLN 219 HE22 0.06 -0.04 -0.13 -0.04 7.69 7.54 1xykA6 LYS 220 H 0.04 0.42 -0.56 -0.55 8.42 7.76 1xykA6 LYS 220 HA 0.02 0.04 0.46 -0.75 4.32 4.09 1xykA6 LYS 220 HB2 0.03 0.18 0.16 -0.04 1.87 2.20 1xykA6 LYS 220 HB3 0.03 -0.06 0.03 -0.04 1.79 1.75 1xykA6 LYS 220 HG2 0.03 -0.06 0.05 -0.04 1.46 1.43 1xykA6 LYS 220 HG3 0.04 0.17 0.06 -0.04 1.46 1.68 1xykA6 LYS 220 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 1xykA6 LYS 220 HD3 0.04 -0.06 0.01 -0.04 1.68 1.63 1xykA6 LYS 220 HE2 0.04 -0.05 -0.10 -0.04 2.99 2.84 1xykA6 LYS 220 HE3 0.04 0.10 -0.15 -0.04 2.99 2.94 1xykA6 GLU 221 H -0.02 0.35 -0.09 -0.55 8.60 8.29 1xykA6 GLU 221 HA 0.02 0.21 0.86 -0.75 4.29 4.63 1xykA6 GLU 221 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 1xykA6 GLU 221 HB3 0.00 0.05 -0.08 -0.04 1.99 1.92 1xykA6 GLU 221 HG2 -0.09 0.11 0.15 -0.04 2.34 2.47 1xykA6 GLU 221 HG3 -0.16 -0.06 0.04 -0.04 2.34 2.12 1xykA6 SER 222 H -0.13 0.55 0.28 -0.55 8.46 8.61 1xykA6 SER 222 HA -0.06 0.02 0.37 -0.75 4.49 4.06 1xykA6 SER 222 HB2 -0.58 -0.01 0.17 -0.04 3.95 3.49 1xykA6 SER 222 HB3 -0.10 0.04 -0.08 -0.04 3.93 3.74 1xykA6 GLU 223 H 0.02 0.20 -0.31 -0.55 8.60 7.97 1xykA6 GLU 223 HA 0.08 0.12 0.23 -0.75 4.29 3.97 1xykA6 GLU 223 HB2 0.04 -0.18 0.03 -0.04 2.09 1.95 1xykA6 GLU 223 HB3 0.03 0.25 -0.06 -0.04 1.99 2.18 1xykA6 GLU 223 HG2 0.04 0.10 0.05 -0.04 2.34 2.49 1xykA6 GLU 223 HG3 0.05 -0.14 -0.02 -0.04 2.34 2.19 1xykA6 ALA 224 H 0.05 0.28 -0.60 -0.55 8.40 7.59 1xykA6 ALA 224 HA 0.00 0.12 0.72 -0.75 4.34 4.43 1xykA6 ALA 224 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1xykA6 TYR 225 H 0.16 0.14 -0.24 -0.55 8.29 7.80 1xykA6 TYR 225 HA 0.00 0.10 0.59 -0.75 4.56 4.49 1xykA6 TYR 225 HB2 0.02 0.03 0.09 -0.04 3.06 3.16 1xykA6 TYR 225 HB3 0.16 -0.08 0.13 -0.04 2.98 3.14 1xykA6 TYR 225 HD2 0.00 0.01 -0.10 -0.04 7.15 7.03 1xykA6 TYR 225 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.76 1xykA6 TYR 226 H 0.34 0.57 0.26 -0.55 8.29 8.91 1xykA6 TYR 226 HA 0.07 0.09 0.64 -0.75 4.56 4.60 1xykA6 TYR 226 HB2 0.02 0.04 0.05 -0.04 3.06 3.14 1xykA6 TYR 226 HB3 0.02 -0.07 -0.03 -0.04 2.98 2.86 1xykA6 TYR 226 HD2 0.03 -0.02 -0.02 -0.04 7.15 7.09 1xykA6 TYR 226 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 1xykA6 GLN 227 H 0.15 0.00 0.06 -0.55 8.47 8.14 1xykA6 GLN 227 HA 0.07 -0.04 0.23 -0.75 4.36 3.87 1xykA6 GLN 227 HB2 0.12 -0.07 -0.40 -0.04 2.15 1.75 1xykA6 GLN 227 HB3 0.06 0.14 0.05 -0.04 2.02 2.24 1xykA6 GLN 227 HG2 0.08 0.01 0.01 -0.04 2.40 2.46 1xykA6 GLN 227 HG3 0.06 0.03 -0.04 -0.04 2.39 2.40 1xykA6 GLN 227 HE21 0.04 0.04 0.02 -0.04 6.97 7.04 1xykA6 GLN 227 HE22 0.03 -0.02 0.04 -0.04 7.69 7.70 1xykA6 ARG 228 H 0.03 0.04 0.10 -0.55 8.46 8.09 1xykA6 ARG 228 HA 0.01 -0.24 0.44 -0.75 4.34 3.80 1xykA6 ARG 228 HB2 0.03 -0.06 0.09 -0.04 1.90 1.92 1xykA6 ARG 228 HB3 0.02 0.31 0.06 -0.04 1.80 2.14 1xykA6 ARG 228 HG2 0.01 0.09 -0.04 -0.04 1.67 1.69 1xykA6 ARG 228 HG3 0.01 -0.28 0.02 -0.04 1.67 1.38 1xykA6 ARG 228 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1xykA6 ARG 228 HD3 0.01 0.19 0.01 -0.04 3.22 3.39 1xykA6 GLY 229 H -0.00 -0.14 0.21 -0.55 8.43 7.95 1xykA6 GLY 229 HA2 -0.03 0.34 0.64 -0.51 4.01 4.45 1xykA6 GLY 229 HA3 -0.02 -0.02 0.27 -0.51 4.01 3.72 1xykA6 ALA 230 H -0.01 -0.37 0.14 -0.55 8.40 7.62 1xykA6 ALA 230 HA -0.01 0.20 0.23 -0.75 4.34 4.00 1xykA6 ALA 230 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 1xykA6 SER 231 H -0.00 -0.24 0.06 -0.55 8.46 7.73 1xykA6 SER 231 HA -0.00 0.21 0.30 -0.75 4.49 4.25 1xykA6 SER 231 HB2 -0.00 -0.04 0.00 -0.04 3.95 3.87 1xykA6 SER 231 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99