============================================================================= 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 10.867 -3.722 -5.833 -99.200 -91.000 HIS 20 0.900 -7.790 15.811 1.132 -99.200 -91.000 PHE 21 1.000 -9.899 8.221 -1.680 -99.200 -91.000 TYR 25 0.840 -19.959 3.584 -2.419 -99.200 -91.000 TYR 29 0.840 -15.339 -0.952 -1.212 -99.200 -91.000 TYR 30 0.840 -10.410 0.154 0.466 -99.200 -91.000 TYR 35 0.840 -9.150 -3.480 11.496 -99.200 -91.000 TYR 37 0.840 -4.920 1.183 4.170 -99.200 -91.000 TYR 42 0.840 5.487 -4.660 -0.038 -99.200 -91.000 TYR 43 0.840 11.606 1.447 1.903 -99.200 -91.000 TYR 49 0.840 15.652 10.511 -9.253 -99.200 -91.000 PHE 55 1.000 7.884 10.298 -5.495 -99.200 -91.000 HIS 67 0.900 -0.463 -6.931 -1.931 -99.200 -91.000 PHE 78 1.000 -5.695 -6.648 -7.550 -99.200 -91.000 TYR 98 0.840 11.157 6.881 -0.336 -99.200 -91.000 TYR 105 0.840 19.845 12.362 6.139 -99.200 -91.000 TYR 106 0.840 17.687 13.162 -0.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xykA15 VAL 121 HA 0.02 -0.08 0.12 -0.75 4.13 3.44 1xykA15 VAL 121 HB 0.02 0.01 0.03 -0.04 2.12 2.14 1xykA15 VAL 121 HG13 0.01 0.00 -0.08 -0.04 0.97 0.87 1xykA15 VAL 121 HG23 0.02 -0.00 0.02 -0.04 0.95 0.94 1xykA15 VAL 122 H 0.02 0.06 0.05 -0.55 8.24 7.82 1xykA15 VAL 122 HA 0.01 0.01 0.35 -0.75 4.13 3.74 1xykA15 VAL 122 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 1xykA15 VAL 122 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 1xykA15 VAL 122 HG23 0.00 -0.00 0.08 -0.04 0.95 0.99 1xykA15 GLY 123 H -0.00 0.05 -0.23 -0.55 8.43 7.71 1xykA15 GLY 123 HA2 -0.00 0.18 0.83 -0.51 4.01 4.51 1xykA15 GLY 123 HA3 0.00 0.09 0.17 -0.51 4.01 3.76 1xykA15 GLY 124 H -0.02 0.25 0.02 -0.55 8.43 8.14 1xykA15 GLY 124 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 1xykA15 GLY 124 HA3 -0.05 0.10 0.70 -0.51 4.01 4.25 1xykA15 LEU 125 H -0.08 0.05 0.09 -0.55 8.37 7.89 1xykA15 LEU 125 HA -0.11 -0.06 0.34 -0.75 4.35 3.77 1xykA15 LEU 125 HB2 -0.25 -0.18 0.21 -0.04 1.64 1.38 1xykA15 LEU 125 HB3 -0.24 0.21 0.12 -0.04 1.64 1.69 1xykA15 LEU 125 HG -0.09 0.06 -0.32 -0.04 1.64 1.25 1xykA15 LEU 125 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1xykA15 LEU 125 HD23 -0.26 0.03 -0.02 -0.04 0.89 0.59 1xykA15 GLY 126 H -0.06 -0.13 0.22 -0.55 8.43 7.90 1xykA15 GLY 126 HA2 0.01 0.08 0.32 -0.51 4.01 3.90 1xykA15 GLY 126 HA3 -0.00 0.21 0.71 -0.51 4.01 4.42 1xykA15 GLY 127 H 0.00 -0.17 0.22 -0.55 8.43 7.94 1xykA15 GLY 127 HA2 0.06 0.21 0.78 -0.51 4.01 4.55 1xykA15 GLY 127 HA3 0.12 -0.03 0.30 -0.51 4.01 3.89 1xykA15 TYR 128 H 0.17 -0.10 0.16 -0.55 8.29 7.96 1xykA15 TYR 128 HA 0.02 0.18 0.72 -0.75 4.56 4.73 1xykA15 TYR 128 HB2 -0.02 -0.07 0.04 -0.04 3.06 2.97 1xykA15 TYR 128 HB3 0.08 0.09 0.06 -0.04 2.98 3.17 1xykA15 TYR 128 HD2 0.04 -0.09 -0.34 -0.04 7.15 6.71 1xykA15 TYR 128 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.75 1xykA15 MET 129 H 0.07 0.48 0.30 -0.55 8.47 8.77 1xykA15 MET 129 HA 0.01 0.12 0.70 -0.75 4.52 4.60 1xykA15 MET 129 HB2 -0.20 0.04 0.06 -0.04 2.15 2.01 1xykA15 MET 129 HB3 -0.14 0.04 0.12 -0.04 2.03 2.01 1xykA15 MET 129 HG2 -0.01 0.03 0.03 -0.04 2.63 2.64 1xykA15 MET 129 HG3 -0.01 -0.00 0.14 -0.04 2.56 2.64 1xykA15 MET 129 HE3 0.19 -0.01 -0.19 -0.04 2.10 2.04 1xykA15 LEU 130 H -0.10 0.19 0.19 -0.55 8.37 8.09 1xykA15 LEU 130 HA -0.31 0.19 0.90 -0.75 4.35 4.36 1xykA15 LEU 130 HB2 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1xykA15 LEU 130 HB3 -0.07 -0.02 0.09 -0.04 1.64 1.59 1xykA15 LEU 130 HG -0.18 0.28 -0.00 -0.04 1.64 1.70 1xykA15 LEU 130 HD13 -0.55 0.01 -0.09 -0.04 0.93 0.25 1xykA15 LEU 130 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1xykA15 GLY 131 H -0.31 0.57 0.29 -0.55 8.43 8.44 1xykA15 GLY 131 HA2 0.01 0.07 0.63 -0.51 4.01 4.21 1xykA15 GLY 131 HA3 0.06 -0.02 0.32 -0.51 4.01 3.86 1xykA15 SER 132 H 0.10 0.08 0.12 -0.55 8.46 8.21 1xykA15 SER 132 HA 0.01 0.08 0.36 -0.75 4.49 4.19 1xykA15 SER 132 HB2 0.03 0.03 -0.19 -0.04 3.95 3.78 1xykA15 SER 132 HB3 0.03 0.04 0.02 -0.04 3.93 3.98 1xykA15 ALA 133 H 0.00 0.12 0.11 -0.55 8.40 8.08 1xykA15 ALA 133 HA -0.02 0.11 0.71 -0.75 4.34 4.39 1xykA15 ALA 133 HB3 -0.01 0.02 0.16 -0.04 1.41 1.53 1xykA15 MET 134 H -0.00 0.32 0.01 -0.55 8.47 8.25 1xykA15 MET 134 HA 0.01 0.12 0.64 -0.75 4.52 4.54 1xykA15 MET 134 HB2 0.02 -0.08 0.16 -0.04 2.15 2.21 1xykA15 MET 134 HB3 0.03 -0.04 0.02 -0.04 2.03 1.99 1xykA15 MET 134 HG2 0.01 0.16 0.01 -0.04 2.63 2.77 1xykA15 MET 134 HG3 0.04 -0.04 0.02 -0.04 2.56 2.54 1xykA15 MET 134 HE3 0.08 -0.04 -0.01 -0.04 2.10 2.08 1xykA15 SER 135 H 0.01 0.18 0.11 -0.55 8.46 8.22 1xykA15 SER 135 HA -0.02 0.13 0.72 -0.75 4.49 4.57 1xykA15 SER 135 HB2 0.00 0.05 -0.12 -0.04 3.95 3.84 1xykA15 SER 135 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 1xykA15 ARG 136 H -0.03 0.11 0.06 -0.55 8.46 8.05 1xykA15 ARG 136 HA 0.04 0.07 0.31 -0.75 4.34 4.01 1xykA15 ARG 136 HB2 0.16 0.08 0.01 -0.04 1.90 2.11 1xykA15 ARG 136 HB3 -0.16 0.06 0.01 -0.04 1.80 1.67 1xykA15 ARG 136 HG2 0.04 -0.05 -0.06 -0.04 1.67 1.56 1xykA15 ARG 136 HG3 0.03 -0.06 0.10 -0.04 1.67 1.70 1xykA15 ARG 136 HD2 0.11 0.17 -0.14 -0.04 3.22 3.32 1xykA15 ARG 136 HD3 0.10 -0.08 -0.02 -0.04 3.22 3.17 1xykA15 PRO 137 HA 0.03 0.16 0.66 -0.51 4.44 4.78 1xykA15 PRO 137 HB2 0.00 -0.08 0.03 -0.04 2.28 2.18 1xykA15 PRO 137 HB3 0.03 0.08 0.08 -0.04 2.02 2.18 1xykA15 PRO 137 HG2 0.05 -0.07 -0.16 -0.04 2.03 1.82 1xykA15 PRO 137 HG3 0.06 0.03 -0.03 -0.04 2.03 2.05 1xykA15 PRO 137 HD2 0.24 0.02 0.13 -0.04 3.68 4.03 1xykA15 PRO 137 HD3 0.11 0.27 0.19 -0.04 3.65 4.17 1xykA15 LEU 138 H -0.03 0.26 -0.02 -0.55 8.37 8.03 1xykA15 LEU 138 HA -0.10 0.07 0.53 -0.75 4.35 4.10 1xykA15 LEU 138 HB2 -0.01 0.12 -0.23 -0.04 1.64 1.48 1xykA15 LEU 138 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.58 1xykA15 LEU 138 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 1xykA15 LEU 138 HD13 -0.11 -0.00 -0.31 -0.04 0.93 0.47 1xykA15 LEU 138 HD23 -0.15 0.01 0.04 -0.04 0.89 0.75 1xykA15 ILE 139 H -0.31 0.14 0.02 -0.55 8.25 7.55 1xykA15 ILE 139 HA -0.45 0.12 0.70 -0.75 4.18 3.80 1xykA15 ILE 139 HB -0.56 -0.04 -0.01 -0.04 1.89 1.24 1xykA15 ILE 139 HG12 -0.06 0.05 -0.06 -0.04 1.49 1.37 1xykA15 ILE 139 HG13 -0.17 0.03 -0.07 -0.04 1.21 0.96 1xykA15 ILE 139 HG23 -0.23 0.02 -0.21 -0.04 0.93 0.47 1xykA15 ILE 139 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 1xykA15 HIS 140 H -1.07 0.19 0.08 -0.55 8.41 7.06 1xykA15 HIS 140 HA -0.19 0.03 0.60 -0.75 4.63 4.32 1xykA15 HIS 140 HB2 -0.03 0.05 -0.04 -0.04 3.26 3.20 1xykA15 HIS 140 HB3 -0.06 0.03 0.06 -0.04 3.20 3.19 1xykA15 HIS 140 HD2 0.00 0.03 0.09 -0.04 6.97 7.05 1xykA15 HIS 140 HE1 -0.01 0.03 0.05 -0.04 7.75 7.77 1xykA15 PHE 141 H -0.27 0.17 0.10 -0.55 8.34 7.78 1xykA15 PHE 141 HA 0.02 0.19 0.76 -0.75 4.62 4.83 1xykA15 PHE 141 HB2 0.03 -0.17 0.17 -0.04 3.15 3.15 1xykA15 PHE 141 HB3 0.02 0.02 0.08 -0.04 3.06 3.14 1xykA15 PHE 141 HD2 -0.02 -0.04 -0.11 -0.04 7.28 7.06 1xykA15 PHE 141 HE2 -0.10 0.01 -0.06 -0.04 7.38 7.19 1xykA15 PHE 141 HZ -0.19 -0.01 0.00 -0.04 7.32 7.09 1xykA15 GLY 142 H 0.17 0.13 0.10 -0.55 8.43 8.28 1xykA15 GLY 142 HA2 0.09 0.05 0.28 -0.51 4.01 3.92 1xykA15 GLY 142 HA3 0.10 0.19 0.60 -0.51 4.01 4.39 1xykA15 ASN 143 H 0.17 0.01 0.09 -0.55 8.53 8.25 1xykA15 ASN 143 HA 0.10 0.24 0.76 -0.75 4.76 5.11 1xykA15 ASN 143 HB2 0.18 -0.17 0.22 -0.04 2.88 3.06 1xykA15 ASN 143 HB3 0.12 0.16 0.13 -0.04 2.79 3.15 1xykA15 ASN 143 HD21 0.12 0.12 0.02 -0.04 7.03 7.25 1xykA15 ASN 143 HD22 0.14 0.07 0.00 -0.04 7.74 7.91 1xykA15 ASP 144 H 0.13 0.07 0.23 -0.55 8.40 8.28 1xykA15 ASP 144 HA 0.08 0.20 0.80 -0.75 4.63 4.96 1xykA15 ASP 144 HB2 0.07 0.08 -0.00 -0.04 2.71 2.82 1xykA15 ASP 144 HB3 0.08 0.03 0.06 -0.04 2.70 2.83 1xykA15 TYR 145 H 0.22 -0.03 0.19 -0.55 8.29 8.12 1xykA15 TYR 145 HA 0.07 0.18 0.49 -0.75 4.56 4.54 1xykA15 TYR 145 HB2 0.03 0.10 0.13 -0.04 3.06 3.27 1xykA15 TYR 145 HB3 0.05 -0.10 0.18 -0.04 2.98 3.06 1xykA15 TYR 145 HD2 0.02 -0.05 -0.04 -0.04 7.15 7.05 1xykA15 TYR 145 HE2 -0.07 0.03 -0.05 -0.04 6.85 6.72 1xykA15 GLU 146 H 0.23 0.05 -0.09 -0.55 8.60 8.24 1xykA15 GLU 146 HA -0.19 0.16 0.34 -0.75 4.29 3.85 1xykA15 GLU 146 HB2 0.28 -0.07 0.08 -0.04 2.09 2.35 1xykA15 GLU 146 HB3 0.20 0.05 -0.02 -0.04 1.99 2.18 1xykA15 GLU 146 HG2 0.14 0.07 0.00 -0.04 2.34 2.51 1xykA15 GLU 146 HG3 0.25 0.01 -0.02 -0.04 2.34 2.53 1xykA15 ASP 147 H 0.18 -0.06 -0.39 -0.55 8.40 7.58 1xykA15 ASP 147 HA 0.17 0.10 0.48 -0.75 4.63 4.63 1xykA15 ASP 147 HB2 0.08 0.01 0.09 -0.04 2.71 2.84 1xykA15 ASP 147 HB3 0.08 0.04 0.05 -0.04 2.70 2.83 1xykA15 ARG 148 H 0.04 0.57 -0.16 -0.55 8.46 8.36 1xykA15 ARG 148 HA 0.04 -0.02 0.30 -0.75 4.34 3.91 1xykA15 ARG 148 HB2 0.03 0.17 0.20 -0.04 1.90 2.26 1xykA15 ARG 148 HB3 0.00 0.04 -0.03 -0.04 1.80 1.77 1xykA15 ARG 148 HG2 0.03 -0.02 0.04 -0.04 1.67 1.67 1xykA15 ARG 148 HG3 0.03 -0.02 0.03 -0.04 1.67 1.68 1xykA15 ARG 148 HD2 0.03 0.01 -0.01 -0.04 3.22 3.22 1xykA15 ARG 148 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.21 1xykA15 TYR 149 H -0.02 0.37 -0.35 -0.55 8.29 7.74 1xykA15 TYR 149 HA -0.16 0.04 0.35 -0.75 4.56 4.04 1xykA15 TYR 149 HB2 -0.50 -0.02 0.09 -0.04 3.06 2.58 1xykA15 TYR 149 HB3 -0.13 0.12 0.14 -0.04 2.98 3.06 1xykA15 TYR 149 HD2 -0.00 0.02 0.02 -0.04 7.15 7.14 1xykA15 TYR 149 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.76 1xykA15 TYR 150 H 0.17 0.37 -0.29 -0.55 8.29 7.99 1xykA15 TYR 150 HA -0.22 0.16 0.80 -0.75 4.56 4.55 1xykA15 TYR 150 HB2 -0.02 0.08 0.13 -0.04 3.06 3.21 1xykA15 TYR 150 HB3 -0.05 -0.02 -0.02 -0.04 2.98 2.85 1xykA15 TYR 150 HD2 -0.14 0.02 -0.07 -0.04 7.15 6.92 1xykA15 TYR 150 HE2 -0.12 -0.02 -0.01 -0.04 6.85 6.66 1xykA15 ARG 151 H 0.10 0.51 0.11 -0.55 8.46 8.63 1xykA15 ARG 151 HA 0.10 0.02 0.19 -0.75 4.34 3.90 1xykA15 ARG 151 HB2 0.06 0.03 -0.10 -0.04 1.90 1.84 1xykA15 ARG 151 HB3 0.05 0.02 -0.04 -0.04 1.80 1.78 1xykA15 ARG 151 HG2 0.07 -0.01 0.11 -0.04 1.67 1.80 1xykA15 ARG 151 HG3 0.06 0.00 -0.01 -0.04 1.67 1.68 1xykA15 ARG 151 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 1xykA15 ARG 151 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 1xykA15 GLU 152 H 0.01 0.47 -0.24 -0.55 8.60 8.29 1xykA15 GLU 152 HA 0.05 0.06 0.51 -0.75 4.29 4.15 1xykA15 GLU 152 HB2 -0.01 0.07 -0.00 -0.04 2.09 2.11 1xykA15 GLU 152 HB3 0.02 -0.02 0.10 -0.04 1.99 2.06 1xykA15 GLU 152 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1xykA15 GLU 152 HG3 0.02 0.08 0.04 -0.04 2.34 2.44 1xykA15 ASN 153 H 0.02 0.47 -0.44 -0.55 8.53 8.04 1xykA15 ASN 153 HA 0.18 0.13 0.72 -0.75 4.76 5.02 1xykA15 ASN 153 HB2 -0.16 -0.04 0.12 -0.04 2.88 2.76 1xykA15 ASN 153 HB3 -0.07 0.02 -0.23 -0.04 2.79 2.47 1xykA15 ASN 153 HD21 -0.25 -0.03 -0.07 -0.04 7.03 6.64 1xykA15 ASN 153 HD22 -0.61 -0.00 0.08 -0.04 7.74 7.17 1xykA15 MET 154 H 0.15 0.27 0.04 -0.55 8.47 8.38 1xykA15 MET 154 HA 0.35 0.03 0.13 -0.75 4.52 4.28 1xykA15 MET 154 HB2 0.16 -0.01 0.11 -0.04 2.15 2.36 1xykA15 MET 154 HB3 0.28 0.02 0.01 -0.04 2.03 2.30 1xykA15 MET 154 HG2 0.23 0.01 -0.19 -0.04 2.63 2.64 1xykA15 MET 154 HG3 0.14 0.05 0.06 -0.04 2.56 2.77 1xykA15 MET 154 HE3 0.07 0.00 -0.08 -0.04 2.10 2.04 1xykA15 TYR 155 H 0.33 0.09 -0.17 -0.55 8.29 8.00 1xykA15 TYR 155 HA -0.12 0.03 0.41 -0.75 4.56 4.13 1xykA15 TYR 155 HB2 -0.05 0.02 0.08 -0.04 3.06 3.06 1xykA15 TYR 155 HB3 -0.03 -0.04 0.09 -0.04 2.98 2.96 1xykA15 TYR 155 HD2 -0.02 -0.04 -0.17 -0.04 7.15 6.88 1xykA15 TYR 155 HE2 -0.02 0.04 -0.01 -0.04 6.85 6.82 1xykA15 ARG 156 H -0.80 0.45 -0.29 -0.55 8.46 7.27 1xykA15 ARG 156 HA -0.44 0.04 0.52 -0.75 4.34 3.71 1xykA15 ARG 156 HB2 -0.86 0.04 0.14 -0.04 1.90 1.19 1xykA15 ARG 156 HB3 -0.32 -0.03 -0.02 -0.04 1.80 1.39 1xykA15 ARG 156 HG2 -0.25 0.00 0.07 -0.04 1.67 1.45 1xykA15 ARG 156 HG3 -0.63 -0.04 0.01 -0.04 1.67 0.97 1xykA15 ARG 156 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.10 1xykA15 ARG 156 HD3 -0.17 -0.01 0.03 -0.04 3.22 3.03 1xykA15 TYR 157 H -0.12 0.46 -0.25 -0.55 8.29 7.83 1xykA15 TYR 157 HA -0.04 0.07 0.63 -0.75 4.56 4.47 1xykA15 TYR 157 HB2 0.14 -0.08 0.04 -0.04 3.06 3.12 1xykA15 TYR 157 HB3 0.07 -0.03 0.06 -0.04 2.98 3.04 1xykA15 TYR 157 HD2 0.04 0.01 -0.14 -0.04 7.15 7.02 1xykA15 TYR 157 HE2 0.01 0.08 -0.18 -0.04 6.85 6.72 1xykA15 PRO 158 HA -0.07 0.10 0.53 -0.51 4.44 4.49 1xykA15 PRO 158 HB2 0.10 0.04 0.10 -0.04 2.28 2.48 1xykA15 PRO 158 HB3 0.08 0.05 0.09 -0.04 2.02 2.20 1xykA15 PRO 158 HG2 0.13 -0.01 0.16 -0.04 2.03 2.26 1xykA15 PRO 158 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 1xykA15 PRO 158 HD2 0.28 0.00 0.16 -0.04 3.68 4.08 1xykA15 PRO 158 HD3 0.07 0.19 0.20 -0.04 3.65 4.08 1xykA15 ASP 159 H -0.24 0.27 0.12 -0.55 8.40 8.00 1xykA15 ASP 159 HA 0.04 0.10 0.47 -0.75 4.63 4.49 1xykA15 ASP 159 HB2 -0.10 -0.04 -0.09 -0.04 2.71 2.43 1xykA15 ASP 159 HB3 -0.72 0.07 -0.07 -0.04 2.70 1.93 1xykA15 GLN 160 H -0.00 0.31 -0.62 -0.55 8.47 7.62 1xykA15 GLN 160 HA -0.02 0.14 0.69 -0.75 4.36 4.42 1xykA15 GLN 160 HB2 -0.11 -0.03 -0.12 -0.04 2.15 1.84 1xykA15 GLN 160 HB3 -0.09 0.12 -0.09 -0.04 2.02 1.92 1xykA15 GLN 160 HG2 -0.04 0.11 -0.18 -0.04 2.40 2.25 1xykA15 GLN 160 HG3 -0.06 -0.16 -0.40 -0.04 2.39 1.74 1xykA15 GLN 160 HE21 -0.06 0.32 -0.38 -0.04 6.97 6.80 1xykA15 GLN 160 HE22 -0.04 -0.07 -0.13 -0.04 7.69 7.41 1xykA15 VAL 161 H -0.09 0.14 0.11 -0.55 8.24 7.84 1xykA15 VAL 161 HA -0.17 0.20 0.75 -0.75 4.13 4.15 1xykA15 VAL 161 HB 0.11 -0.04 0.08 -0.04 2.12 2.23 1xykA15 VAL 161 HG13 0.08 0.04 -0.23 -0.04 0.97 0.83 1xykA15 VAL 161 HG23 0.13 -0.01 -0.27 -0.04 0.95 0.76 1xykA15 TYR 162 H 0.21 0.18 0.17 -0.55 8.29 8.30 1xykA15 TYR 162 HA -0.10 0.25 0.88 -0.75 4.56 4.83 1xykA15 TYR 162 HB2 -0.00 -0.09 0.06 -0.04 3.06 2.99 1xykA15 TYR 162 HB3 0.08 0.04 0.01 -0.04 2.98 3.07 1xykA15 TYR 162 HD2 0.01 0.07 -0.09 -0.04 7.15 7.10 1xykA15 TYR 162 HE2 0.06 0.04 -0.05 -0.04 6.85 6.86 1xykA15 TYR 163 H -0.17 0.33 0.06 -0.55 8.29 7.96 1xykA15 TYR 163 HA 0.34 0.10 0.60 -0.75 4.56 4.85 1xykA15 TYR 163 HB2 0.27 0.02 0.20 -0.04 3.06 3.50 1xykA15 TYR 163 HB3 0.31 0.09 -0.07 -0.04 2.98 3.27 1xykA15 TYR 163 HD2 0.14 -0.01 -0.44 -0.04 7.15 6.79 1xykA15 TYR 163 HE2 0.01 -0.04 -0.13 -0.04 6.85 6.65 1xykA15 ARG 164 H 0.36 0.21 0.24 -0.55 8.46 8.72 1xykA15 ARG 164 HA 0.12 0.20 0.52 -0.75 4.34 4.43 1xykA15 ARG 164 HB2 0.05 -0.07 0.06 -0.04 1.90 1.89 1xykA15 ARG 164 HB3 0.03 0.09 -0.05 -0.04 1.80 1.83 1xykA15 ARG 164 HG2 -0.16 0.02 0.00 -0.04 1.67 1.50 1xykA15 ARG 164 HG3 -0.11 0.07 0.11 -0.04 1.67 1.70 1xykA15 ARG 164 HD2 -0.31 0.11 -0.13 -0.04 3.22 2.86 1xykA15 ARG 164 HD3 -0.46 -0.11 -0.23 -0.04 3.22 2.38 1xykA15 PRO 165 HA 0.04 0.07 0.55 -0.51 4.44 4.60 1xykA15 PRO 165 HB2 0.02 0.07 0.14 -0.04 2.28 2.47 1xykA15 PRO 165 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 1xykA15 PRO 165 HG2 0.03 0.06 0.05 -0.04 2.03 2.13 1xykA15 PRO 165 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 1xykA15 PRO 165 HD2 0.04 0.11 0.11 -0.04 3.68 3.90 1xykA15 PRO 165 HD3 0.09 0.15 0.11 -0.04 3.65 3.95 1xykA15 VAL 166 H 0.10 0.49 -0.17 -0.55 8.24 8.11 1xykA15 VAL 166 HA 0.03 0.15 0.47 -0.75 4.13 4.02 1xykA15 VAL 166 HB 0.09 0.02 0.02 -0.04 2.12 2.20 1xykA15 VAL 166 HG13 0.18 0.02 0.09 -0.04 0.97 1.22 1xykA15 VAL 166 HG23 0.04 -0.03 -0.14 -0.04 0.95 0.78 1xykA15 ASP 167 H 0.02 0.03 -0.09 -0.55 8.40 7.81 1xykA15 ASP 167 HA -0.10 -0.07 0.26 -0.75 4.63 3.96 1xykA15 ASP 167 HB2 -0.03 0.14 -0.19 -0.04 2.71 2.59 1xykA15 ASP 167 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 1xykA15 GLN 168 H -0.18 -0.09 -0.14 -0.55 8.47 7.52 1xykA15 GLN 168 HA -0.16 0.19 0.55 -0.75 4.36 4.18 1xykA15 GLN 168 HB2 -0.18 0.19 -0.45 -0.04 2.15 1.68 1xykA15 GLN 168 HB3 -0.59 -0.09 -0.13 -0.04 2.02 1.17 1xykA15 GLN 168 HG2 -0.40 -0.07 -0.02 -0.04 2.40 1.87 1xykA15 GLN 168 HG3 -0.20 -0.01 0.13 -0.04 2.39 2.27 1xykA15 GLN 168 HE21 -0.04 0.05 0.17 -0.04 6.97 7.10 1xykA15 GLN 168 HE22 -0.04 -0.01 0.07 -0.04 7.69 7.67 1xykA15 TYR 169 H -0.11 0.13 -0.05 -0.55 8.29 7.71 1xykA15 TYR 169 HA -0.18 0.21 0.79 -0.75 4.56 4.63 1xykA15 TYR 169 HB2 -0.01 -0.00 0.17 -0.04 3.06 3.18 1xykA15 TYR 169 HB3 -0.11 -0.14 0.09 -0.04 2.98 2.78 1xykA15 TYR 169 HD2 -0.02 0.01 0.01 -0.04 7.15 7.11 1xykA15 TYR 169 HE2 0.01 0.05 -0.03 -0.04 6.85 6.84 1xykA15 SER 170 H -0.32 0.30 -0.15 -0.55 8.46 7.75 1xykA15 SER 170 HA 0.07 0.06 0.49 -0.75 4.49 4.36 1xykA15 SER 170 HB2 -0.23 0.02 0.03 -0.04 3.95 3.74 1xykA15 SER 170 HB3 -0.06 0.07 -0.19 -0.04 3.93 3.71 1xykA15 ASN 171 H -0.37 0.10 -0.24 -0.55 8.53 7.48 1xykA15 ASN 171 HA -2.15 0.07 0.56 -0.75 4.76 2.49 1xykA15 ASN 171 HB2 -0.23 0.05 0.06 -0.04 2.88 2.72 1xykA15 ASN 171 HB3 -0.18 0.12 -0.25 -0.04 2.79 2.45 1xykA15 ASN 171 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.94 1xykA15 ASN 171 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.67 1xykA15 GLN 172 H -1.42 0.04 -0.12 -0.55 8.47 6.42 1xykA15 GLN 172 HA -0.18 0.30 0.84 -0.75 4.36 4.57 1xykA15 GLN 172 HB2 -0.11 0.07 0.04 -0.04 2.15 2.11 1xykA15 GLN 172 HB3 -0.18 -0.16 0.19 -0.04 2.02 1.83 1xykA15 GLN 172 HG2 -0.15 -0.07 0.09 -0.04 2.40 2.22 1xykA15 GLN 172 HG3 -0.06 0.09 -0.04 -0.04 2.39 2.34 1xykA15 GLN 172 HE21 -0.04 0.02 0.01 -0.04 6.97 6.93 1xykA15 GLN 172 HE22 -0.01 0.05 0.02 -0.04 7.69 7.70 1xykA15 ASN 173 H 0.06 -0.02 0.13 -0.55 8.53 8.16 1xykA15 ASN 173 HA 0.20 0.30 0.88 -0.75 4.76 5.38 1xykA15 ASN 173 HB2 0.02 0.12 -0.05 -0.04 2.88 2.93 1xykA15 ASN 173 HB3 -0.00 -0.08 0.17 -0.04 2.79 2.83 1xykA15 ASN 173 HD21 -0.01 -0.10 -0.10 -0.04 7.03 6.79 1xykA15 ASN 173 HD22 -0.01 0.04 -0.11 -0.04 7.74 7.62 1xykA15 ASN 174 H 0.02 0.16 0.18 -0.55 8.53 8.34 1xykA15 ASN 174 HA -0.04 0.13 0.42 -0.75 4.76 4.52 1xykA15 ASN 174 HB2 -0.03 0.04 0.12 -0.04 2.88 2.96 1xykA15 ASN 174 HB3 -0.04 0.07 0.11 -0.04 2.79 2.89 1xykA15 ASN 174 HD21 -0.12 -0.02 0.09 -0.04 7.03 6.94 1xykA15 ASN 174 HD22 -0.20 0.09 -0.00 -0.04 7.74 7.58 1xykA15 PHE 175 H 0.32 -0.04 -0.26 -0.55 8.34 7.81 1xykA15 PHE 175 HA -0.04 0.09 0.37 -0.75 4.62 4.29 1xykA15 PHE 175 HB2 -0.15 0.24 0.04 -0.04 3.15 3.24 1xykA15 PHE 175 HB3 -0.05 -0.10 0.05 -0.04 3.06 2.92 1xykA15 PHE 175 HD2 -0.24 -0.03 -0.29 -0.04 7.28 6.68 1xykA15 PHE 175 HE2 -0.10 0.21 -0.17 -0.04 7.38 7.29 1xykA15 PHE 175 HZ -0.05 0.09 -0.06 -0.04 7.32 7.27 1xykA15 VAL 176 H -2.24 0.14 -0.22 -0.55 8.24 5.37 1xykA15 VAL 176 HA -0.54 0.12 0.38 -0.75 4.13 3.33 1xykA15 VAL 176 HB -2.05 0.01 0.03 -0.04 2.12 0.06 1xykA15 VAL 176 HG13 -0.40 0.05 -0.04 -0.04 0.97 0.54 1xykA15 VAL 176 HG23 -0.31 0.00 0.03 -0.04 0.95 0.63 1xykA15 ARG 177 H -0.32 0.16 -0.22 -0.55 8.46 7.53 1xykA15 ARG 177 HA -0.13 0.05 0.27 -0.75 4.34 3.77 1xykA15 ARG 177 HB2 -0.09 0.06 0.11 -0.04 1.90 1.93 1xykA15 ARG 177 HB3 -0.08 0.03 0.19 -0.04 1.80 1.89 1xykA15 ARG 177 HG2 -0.05 -0.01 -0.03 -0.04 1.67 1.54 1xykA15 ARG 177 HG3 -0.06 0.01 -0.23 -0.04 1.67 1.35 1xykA15 ARG 177 HD2 -0.07 0.00 0.01 -0.04 3.22 3.12 1xykA15 ARG 177 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.12 1xykA15 ASP 178 H -0.09 0.69 -0.07 -0.55 8.40 8.38 1xykA15 ASP 178 HA -0.05 0.07 0.51 -0.75 4.63 4.41 1xykA15 ASP 178 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 1xykA15 ASP 178 HB3 0.01 0.08 0.11 -0.04 2.70 2.86 1xykA15 CYS 179 H -0.09 0.33 -0.22 -0.55 8.50 7.99 1xykA15 CYS 179 HA -0.02 -0.01 0.45 -0.75 4.58 4.25 1xykA15 CYS 179 HB2 0.01 0.04 0.21 -0.04 2.97 3.19 1xykA15 CYS 179 HB3 -0.09 0.09 0.21 -0.04 2.97 3.14 1xykA15 VAL 180 H -0.10 0.70 -0.07 -0.55 8.24 8.22 1xykA15 VAL 180 HA -0.03 0.02 0.47 -0.75 4.13 3.84 1xykA15 VAL 180 HB -0.09 0.15 0.10 -0.04 2.12 2.24 1xykA15 VAL 180 HG13 -0.07 -0.02 -0.03 -0.04 0.97 0.81 1xykA15 VAL 180 HG23 -0.09 -0.00 -0.06 -0.04 0.95 0.76 1xykA15 ASN 181 H -0.07 0.32 -0.40 -0.55 8.53 7.83 1xykA15 ASN 181 HA -0.08 0.04 0.69 -0.75 4.76 4.65 1xykA15 ASN 181 HB2 -0.07 0.12 0.22 -0.04 2.88 3.11 1xykA15 ASN 181 HB3 -0.07 -0.06 0.07 -0.04 2.79 2.69 1xykA15 ASN 181 HD21 -0.05 -0.04 0.09 -0.04 7.03 6.99 1xykA15 ASN 181 HD22 -0.05 -0.06 -0.07 -0.04 7.74 7.52 1xykA15 ILE 182 H -0.11 0.67 0.17 -0.55 8.25 8.42 1xykA15 ILE 182 HA -0.25 -0.02 0.34 -0.75 4.18 3.51 1xykA15 ILE 182 HB -0.32 0.08 0.15 -0.04 1.89 1.76 1xykA15 ILE 182 HG12 -0.11 0.15 -0.07 -0.04 1.49 1.41 1xykA15 ILE 182 HG13 -0.34 -0.03 -0.03 -0.04 1.21 0.77 1xykA15 ILE 182 HG23 -1.28 -0.02 -0.04 -0.04 0.93 -0.45 1xykA15 ILE 182 HD13 -0.11 -0.02 -0.01 -0.04 0.88 0.70 1xykA15 THR 183 H -0.06 0.77 -0.09 -0.55 8.28 8.35 1xykA15 THR 183 HA -0.04 0.00 0.36 -0.75 4.39 3.95 1xykA15 THR 183 HB 0.08 0.06 0.14 -0.04 4.32 4.56 1xykA15 THR 183 HG23 0.32 0.00 0.02 -0.04 1.22 1.52 1xykA15 VAL 184 H -0.02 0.41 -0.15 -0.55 8.24 7.93 1xykA15 VAL 184 HA 0.13 0.08 0.61 -0.75 4.13 4.20 1xykA15 VAL 184 HB -0.05 0.12 0.17 -0.04 2.12 2.32 1xykA15 VAL 184 HG13 -0.13 0.03 0.09 -0.04 0.97 0.92 1xykA15 VAL 184 HG23 -0.21 -0.03 0.04 -0.04 0.95 0.70 1xykA15 LYS 185 H -0.08 0.73 -0.11 -0.55 8.42 8.41 1xykA15 LYS 185 HA -0.07 -0.05 0.45 -0.75 4.32 3.90 1xykA15 LYS 185 HB2 -0.15 0.12 0.18 -0.04 1.87 1.98 1xykA15 LYS 185 HB3 -0.11 -0.05 0.03 -0.04 1.79 1.62 1xykA15 LYS 185 HG2 -0.08 -0.05 0.02 -0.04 1.46 1.31 1xykA15 LYS 185 HG3 -0.09 0.03 0.02 -0.04 1.46 1.38 1xykA15 LYS 185 HD2 -0.08 -0.04 -0.09 -0.04 1.69 1.44 1xykA15 LYS 185 HD3 -0.11 -0.04 -0.41 -0.04 1.68 1.08 1xykA15 LYS 185 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1xykA15 LYS 185 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 1xykA15 GLN 186 H -0.17 0.68 -0.09 -0.55 8.47 8.34 1xykA15 GLN 186 HA -0.21 -0.04 0.58 -0.75 4.36 3.94 1xykA15 GLN 186 HB2 -0.51 0.16 0.14 -0.04 2.15 1.90 1xykA15 GLN 186 HB3 -0.58 -0.03 0.16 -0.04 2.02 1.53 1xykA15 GLN 186 HG2 -0.25 -0.06 0.09 -0.04 2.40 2.14 1xykA15 GLN 186 HG3 -0.36 0.11 0.05 -0.04 2.39 2.15 1xykA15 GLN 186 HE21 -1.79 0.13 0.01 -0.04 6.97 5.28 1xykA15 GLN 186 HE22 -0.59 0.04 0.01 -0.04 7.69 7.11 1xykA15 HIS 187 H 0.04 0.30 -0.72 -0.55 8.41 7.49 1xykA15 HIS 187 HA 0.04 0.14 0.82 -0.75 4.63 4.88 1xykA15 HIS 187 HB2 0.17 0.08 0.17 -0.04 3.26 3.65 1xykA15 HIS 187 HB3 0.21 -0.07 0.04 -0.04 3.20 3.33 1xykA15 HIS 187 HD2 0.05 -0.03 0.04 -0.04 6.97 6.98 1xykA15 HIS 187 HE1 0.22 -0.01 -0.03 -0.04 7.75 7.89 1xykA15 THR 188 H 0.11 0.63 0.28 -0.55 8.28 8.74 1xykA15 THR 188 HA 0.35 0.02 0.36 -0.75 4.39 4.37 1xykA15 THR 188 HB 0.02 -0.01 0.04 -0.04 4.32 4.32 1xykA15 THR 188 HG23 -0.26 0.02 0.00 -0.04 1.22 0.94 1xykA15 VAL 189 H 0.01 0.32 -0.14 -0.55 8.24 7.88 1xykA15 VAL 189 HA 0.02 0.10 0.68 -0.75 4.13 4.17 1xykA15 VAL 189 HB -0.03 -0.03 0.04 -0.04 2.12 2.06 1xykA15 VAL 189 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1xykA15 VAL 189 HG23 -0.03 0.06 0.06 -0.04 0.95 1.00 1xykA15 THR 190 H -0.00 0.06 -0.30 -0.55 8.28 7.48 1xykA15 THR 190 HA 0.00 0.11 0.38 -0.75 4.39 4.13 1xykA15 THR 190 HB -0.00 -0.03 0.13 -0.04 4.32 4.38 1xykA15 THR 190 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.17 1xykA15 THR 191 H 0.10 0.58 -0.11 -0.55 8.28 8.30 1xykA15 THR 191 HA 0.01 0.06 0.37 -0.75 4.39 4.08 1xykA15 THR 191 HB -0.01 0.13 -0.05 -0.04 4.32 4.35 1xykA15 THR 191 HG23 -0.15 0.02 -0.09 -0.04 1.22 0.95 1xykA15 THR 192 H 0.07 0.44 -0.10 -0.55 8.28 8.14 1xykA15 THR 192 HA 0.03 -0.01 0.53 -0.75 4.39 4.19 1xykA15 THR 192 HB 0.03 0.10 0.22 -0.04 4.32 4.64 1xykA15 THR 192 HG23 0.02 -0.03 0.07 -0.04 1.22 1.24 1xykA15 THR 193 H 0.02 0.40 -0.43 -0.55 8.28 7.72 1xykA15 THR 193 HA 0.01 -0.01 0.53 -0.75 4.39 4.16 1xykA15 THR 193 HB 0.01 0.12 0.15 -0.04 4.32 4.55 1xykA15 THR 193 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 1xykA15 LYS 194 H 0.01 0.24 -0.24 -0.55 8.42 7.88 1xykA15 LYS 194 HA 0.00 0.11 0.76 -0.75 4.32 4.44 1xykA15 LYS 194 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 1xykA15 LYS 194 HB3 -0.00 -0.06 -0.02 -0.04 1.79 1.66 1xykA15 LYS 194 HG2 0.00 -0.01 -0.33 -0.04 1.46 1.08 1xykA15 LYS 194 HG3 0.01 -0.04 -0.08 -0.04 1.46 1.31 1xykA15 LYS 194 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.58 1xykA15 LYS 194 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1xykA15 LYS 194 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xykA15 LYS 194 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1xykA15 GLY 195 H 0.00 0.55 0.19 -0.55 8.43 8.63 1xykA15 GLY 195 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 1xykA15 GLY 195 HA3 -0.00 0.07 0.72 -0.51 4.01 4.28 1xykA15 GLU 196 H -0.01 0.39 0.20 -0.55 8.60 8.64 1xykA15 GLU 196 HA -0.03 0.06 0.24 -0.75 4.29 3.79 1xykA15 GLU 196 HB2 -0.05 0.20 0.04 -0.04 2.09 2.23 1xykA15 GLU 196 HB3 -0.09 -0.06 -0.02 -0.04 1.99 1.77 1xykA15 GLU 196 HG2 -0.19 0.13 0.08 -0.04 2.34 2.32 1xykA15 GLU 196 HG3 -0.08 -0.08 0.18 -0.04 2.34 2.32 1xykA15 ASN 197 H -0.07 0.20 0.15 -0.55 8.53 8.27 1xykA15 ASN 197 HA 0.06 0.15 0.76 -0.75 4.76 4.99 1xykA15 ASN 197 HB2 0.02 -0.01 -0.04 -0.04 2.88 2.81 1xykA15 ASN 197 HB3 0.04 0.11 0.00 -0.04 2.79 2.90 1xykA15 ASN 197 HD21 0.04 0.02 -0.11 -0.04 7.03 6.93 1xykA15 ASN 197 HD22 0.06 -0.00 0.03 -0.04 7.74 7.78 1xykA15 PHE 198 H 0.27 0.14 0.16 -0.55 8.34 8.36 1xykA15 PHE 198 HA 0.02 0.19 0.76 -0.75 4.62 4.84 1xykA15 PHE 198 HB2 0.00 -0.00 0.01 -0.04 3.15 3.13 1xykA15 PHE 198 HB3 0.01 -0.05 0.08 -0.04 3.06 3.06 1xykA15 PHE 198 HD2 0.00 -0.05 -0.02 -0.04 7.28 7.18 1xykA15 PHE 198 HE2 0.00 0.03 -0.06 -0.04 7.38 7.31 1xykA15 PHE 198 HZ 0.06 0.01 -0.18 -0.04 7.32 7.16 1xykA15 THR 199 H 0.20 0.24 0.23 -0.55 8.28 8.40 1xykA15 THR 199 HA 0.08 0.23 0.55 -0.75 4.39 4.50 1xykA15 THR 199 HB 0.05 -0.09 0.14 -0.04 4.32 4.38 1xykA15 THR 199 HG23 0.05 0.07 -0.09 -0.04 1.22 1.21 1xykA15 GLU 200 H 0.04 0.26 0.13 -0.55 8.60 8.49 1xykA15 GLU 200 HA 0.01 0.13 0.52 -0.75 4.29 4.19 1xykA15 GLU 200 HB2 0.01 0.00 0.15 -0.04 2.09 2.21 1xykA15 GLU 200 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 1xykA15 GLU 200 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1xykA15 GLU 200 HG3 -0.00 0.07 0.04 -0.04 2.34 2.40 1xykA15 THR 201 H 0.03 0.09 -0.11 -0.55 8.28 7.74 1xykA15 THR 201 HA 0.01 0.13 0.42 -0.75 4.39 4.19 1xykA15 THR 201 HB 0.03 -0.02 0.06 -0.04 4.32 4.35 1xykA15 THR 201 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 1xykA15 ASP 202 H 0.11 0.05 -0.20 -0.55 8.40 7.81 1xykA15 ASP 202 HA 0.31 0.11 0.43 -0.75 4.63 4.73 1xykA15 ASP 202 HB2 0.23 0.03 0.13 -0.04 2.71 3.05 1xykA15 ASP 202 HB3 0.17 -0.05 0.22 -0.04 2.70 3.00 1xykA15 MET 203 H 0.09 0.52 -0.11 -0.55 8.47 8.42 1xykA15 MET 203 HA 0.02 0.01 0.29 -0.75 4.52 4.09 1xykA15 MET 203 HB2 0.00 0.06 0.18 -0.04 2.15 2.35 1xykA15 MET 203 HB3 -0.04 0.00 0.03 -0.04 2.03 1.98 1xykA15 MET 203 HG2 0.18 -0.08 0.06 -0.04 2.63 2.75 1xykA15 MET 203 HG3 0.00 -0.03 -0.06 -0.04 2.56 2.43 1xykA15 MET 203 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.04 1xykA15 LYS 204 H -0.03 0.34 -0.46 -0.55 8.42 7.72 1xykA15 LYS 204 HA -0.12 0.01 0.41 -0.75 4.32 3.87 1xykA15 LYS 204 HB2 -0.06 0.11 0.21 -0.04 1.87 2.08 1xykA15 LYS 204 HB3 -0.15 0.02 0.02 -0.04 1.79 1.63 1xykA15 LYS 204 HG2 -0.09 -0.04 0.03 -0.04 1.46 1.32 1xykA15 LYS 204 HG3 -0.15 -0.02 0.10 -0.04 1.46 1.34 1xykA15 LYS 204 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.58 1xykA15 LYS 204 HD3 -0.05 0.02 0.00 -0.04 1.68 1.62 1xykA15 LYS 204 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.89 1xykA15 LYS 204 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.91 1xykA15 ILE 205 H -0.16 0.41 -0.30 -0.55 8.25 7.64 1xykA15 ILE 205 HA -0.59 0.08 0.84 -0.75 4.18 3.75 1xykA15 ILE 205 HB -0.38 0.13 0.20 -0.04 1.89 1.79 1xykA15 ILE 205 HG12 -0.71 -0.05 -0.07 -0.04 1.49 0.62 1xykA15 ILE 205 HG13 -0.17 0.06 -0.02 -0.04 1.21 1.05 1xykA15 ILE 205 HG23 -0.61 -0.01 -0.07 -0.04 0.93 0.21 1xykA15 ILE 205 HD13 0.20 -0.04 -0.04 -0.04 0.88 0.96 1xykA15 MET 206 H -0.18 0.62 0.16 -0.55 8.47 8.53 1xykA15 MET 206 HA -0.25 0.02 0.18 -0.75 4.52 3.72 1xykA15 MET 206 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.07 1xykA15 MET 206 HB3 -0.03 0.03 0.04 -0.04 2.03 2.04 1xykA15 MET 206 HG2 -0.17 -0.02 0.02 -0.04 2.63 2.42 1xykA15 MET 206 HG3 0.08 -0.02 -0.12 -0.04 2.56 2.46 1xykA15 MET 206 HE3 0.22 -0.02 -0.04 -0.04 2.10 2.22 1xykA15 GLU 207 H -0.12 0.57 -0.31 -0.55 8.60 8.20 1xykA15 GLU 207 HA -0.07 0.08 0.77 -0.75 4.29 4.32 1xykA15 GLU 207 HB2 -0.08 -0.01 0.09 -0.04 2.09 2.04 1xykA15 GLU 207 HB3 -0.09 0.10 0.12 -0.04 1.99 2.07 1xykA15 GLU 207 HG2 -0.07 0.00 -0.17 -0.04 2.34 2.06 1xykA15 GLU 207 HG3 -0.07 -0.06 -0.07 -0.04 2.34 2.10 1xykA15 ARG 208 H -0.12 0.28 -0.09 -0.55 8.46 7.97 1xykA15 ARG 208 HA -0.03 -0.01 0.31 -0.75 4.34 3.86 1xykA15 ARG 208 HB2 -0.14 0.21 0.23 -0.04 1.90 2.16 1xykA15 ARG 208 HB3 0.11 -0.00 0.08 -0.04 1.80 1.94 1xykA15 ARG 208 HG2 0.24 0.01 0.03 -0.04 1.67 1.91 1xykA15 ARG 208 HG3 0.11 -0.05 0.02 -0.04 1.67 1.71 1xykA15 ARG 208 HD2 0.04 0.00 0.03 -0.04 3.22 3.25 1xykA15 ARG 208 HD3 -0.02 -0.06 0.03 -0.04 3.22 3.14 1xykA15 VAL 209 H -0.11 0.68 -0.14 -0.55 8.24 8.12 1xykA15 VAL 209 HA -0.04 0.01 0.38 -0.75 4.13 3.72 1xykA15 VAL 209 HB -0.34 0.04 -0.04 -0.04 2.12 1.74 1xykA15 VAL 209 HG13 -0.50 0.02 -0.12 -0.04 0.97 0.33 1xykA15 VAL 209 HG23 -0.14 0.01 -0.04 -0.04 0.95 0.75 1xykA15 VAL 210 H -0.08 0.35 -0.22 -0.55 8.24 7.75 1xykA15 VAL 210 HA 0.04 0.04 0.35 -0.75 4.13 3.81 1xykA15 VAL 210 HB -0.02 0.20 0.26 -0.04 2.12 2.52 1xykA15 VAL 210 HG13 0.05 -0.04 -0.03 -0.04 0.97 0.91 1xykA15 VAL 210 HG23 0.02 -0.02 0.07 -0.04 0.95 0.98 1xykA15 GLU 211 H -0.04 0.68 -0.27 -0.55 8.60 8.43 1xykA15 GLU 211 HA -0.07 -0.03 0.47 -0.75 4.29 3.90 1xykA15 GLU 211 HB2 -0.07 0.04 0.02 -0.04 2.09 2.04 1xykA15 GLU 211 HB3 -0.04 0.12 0.12 -0.04 1.99 2.15 1xykA15 GLU 211 HG2 -0.06 -0.02 -0.16 -0.04 2.34 2.05 1xykA15 GLU 211 HG3 -0.14 -0.10 -0.03 -0.04 2.34 2.03 1xykA15 GLN 212 H -0.01 0.66 0.01 -0.55 8.47 8.59 1xykA15 GLN 212 HA 0.02 -0.05 0.38 -0.75 4.36 3.97 1xykA15 GLN 212 HB2 -0.00 -0.03 0.11 -0.04 2.15 2.19 1xykA15 GLN 212 HB3 0.00 0.14 0.19 -0.04 2.02 2.31 1xykA15 GLN 212 HG2 0.03 0.06 -0.22 -0.04 2.40 2.24 1xykA15 GLN 212 HG3 0.03 -0.11 0.05 -0.04 2.39 2.32 1xykA15 GLN 212 HE21 -0.04 0.00 -0.03 -0.04 6.97 6.86 1xykA15 GLN 212 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1xykA15 MET 213 H 0.04 0.68 -0.17 -0.55 8.47 8.48 1xykA15 MET 213 HA 0.08 0.00 0.43 -0.75 4.52 4.28 1xykA15 MET 213 HB2 0.08 0.10 0.05 -0.04 2.15 2.34 1xykA15 MET 213 HB3 0.09 -0.08 -0.19 -0.04 2.03 1.80 1xykA15 MET 213 HG2 0.11 0.08 -0.24 -0.04 2.63 2.54 1xykA15 MET 213 HG3 0.12 -0.06 -0.06 -0.04 2.56 2.51 1xykA15 MET 213 HE3 0.18 -0.02 -0.10 -0.04 2.10 2.12 1xykA15 CYS 214 H 0.04 0.63 -0.21 -0.55 8.50 8.42 1xykA15 CYS 214 HA 0.16 -0.04 0.36 -0.75 4.58 4.30 1xykA15 CYS 214 HB2 0.02 0.08 0.13 -0.04 2.97 3.17 1xykA15 CYS 214 HB3 -0.07 0.11 0.21 -0.04 2.97 3.18 1xykA15 VAL 215 H 0.04 0.61 -0.11 -0.55 8.24 8.23 1xykA15 VAL 215 HA 0.20 0.03 0.54 -0.75 4.13 4.14 1xykA15 VAL 215 HB 0.08 0.08 0.17 -0.04 2.12 2.42 1xykA15 VAL 215 HG13 0.15 -0.01 -0.05 -0.04 0.97 1.01 1xykA15 VAL 215 HG23 0.10 0.04 -0.00 -0.04 0.95 1.05 1xykA15 THR 216 H 0.09 0.86 0.09 -0.55 8.28 8.76 1xykA15 THR 216 HA 0.09 -0.05 0.26 -0.75 4.39 3.93 1xykA15 THR 216 HB 0.07 0.12 0.12 -0.04 4.32 4.59 1xykA15 THR 216 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.16 1xykA15 GLN 217 H 0.13 0.75 -0.22 -0.55 8.47 8.58 1xykA15 GLN 217 HA 0.09 -0.03 0.43 -0.75 4.36 4.09 1xykA15 GLN 217 HB2 0.16 0.01 0.07 -0.04 2.15 2.34 1xykA15 GLN 217 HB3 0.26 0.17 0.12 -0.04 2.02 2.53 1xykA15 GLN 217 HG2 0.39 -0.06 -0.09 -0.04 2.40 2.60 1xykA15 GLN 217 HG3 0.08 0.01 -0.27 -0.04 2.39 2.16 1xykA15 GLN 217 HE21 -0.04 0.03 -0.05 -0.04 6.97 6.87 1xykA15 GLN 217 HE22 0.07 -0.03 0.08 -0.04 7.69 7.77 1xykA15 TYR 218 H 0.32 0.47 -0.27 -0.55 8.29 8.25 1xykA15 TYR 218 HA -0.05 -0.06 0.53 -0.75 4.56 4.23 1xykA15 TYR 218 HB2 0.08 0.30 0.35 -0.04 3.06 3.74 1xykA15 TYR 218 HB3 0.02 -0.07 0.09 -0.04 2.98 2.98 1xykA15 TYR 218 HD2 -0.04 0.03 0.10 -0.04 7.15 7.19 1xykA15 TYR 218 HE2 -0.12 -0.10 -0.00 -0.04 6.85 6.58 1xykA15 GLN 219 H 0.17 0.70 0.05 -0.55 8.47 8.84 1xykA15 GLN 219 HA 0.09 -0.14 0.13 -0.75 4.36 3.68 1xykA15 GLN 219 HB2 0.07 0.09 0.02 -0.04 2.15 2.30 1xykA15 GLN 219 HB3 0.07 -0.02 -0.00 -0.04 2.02 2.03 1xykA15 GLN 219 HG2 0.11 0.08 -0.37 -0.04 2.40 2.18 1xykA15 GLN 219 HG3 0.08 -0.02 -0.09 -0.04 2.39 2.31 1xykA15 GLN 219 HE21 0.07 0.01 -0.07 -0.04 6.97 6.94 1xykA15 GLN 219 HE22 0.06 -0.03 -0.17 -0.04 7.69 7.51 1xykA15 LYS 220 H 0.06 0.66 -0.32 -0.55 8.42 8.26 1xykA15 LYS 220 HA 0.03 0.02 0.33 -0.75 4.32 3.95 1xykA15 LYS 220 HB2 0.03 0.22 0.17 -0.04 1.87 2.24 1xykA15 LYS 220 HB3 0.02 -0.05 -0.04 -0.04 1.79 1.68 1xykA15 LYS 220 HG2 0.03 -0.05 0.01 -0.04 1.46 1.40 1xykA15 LYS 220 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 1xykA15 LYS 220 HD2 0.05 0.05 -0.05 -0.04 1.69 1.70 1xykA15 LYS 220 HD3 0.05 -0.01 -0.11 -0.04 1.68 1.57 1xykA15 LYS 220 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 1xykA15 LYS 220 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xykA15 GLU 221 H 0.00 0.28 -0.08 -0.55 8.60 8.26 1xykA15 GLU 221 HA 0.02 0.21 0.96 -0.75 4.29 4.73 1xykA15 GLU 221 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 1xykA15 GLU 221 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 1xykA15 GLU 221 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 1xykA15 GLU 221 HG3 -0.06 -0.02 0.16 -0.04 2.34 2.38 1xykA15 SER 222 H -0.01 0.36 0.20 -0.55 8.46 8.47 1xykA15 SER 222 HA 0.18 0.00 0.29 -0.75 4.49 4.20 1xykA15 SER 222 HB2 0.03 0.09 -0.06 -0.04 3.95 3.97 1xykA15 SER 222 HB3 0.03 -0.10 0.07 -0.04 3.93 3.89 1xykA15 GLU 223 H 0.07 0.47 -0.37 -0.55 8.60 8.23 1xykA15 GLU 223 HA 0.10 0.02 0.55 -0.75 4.29 4.21 1xykA15 GLU 223 HB2 0.07 -0.11 0.04 -0.04 2.09 2.04 1xykA15 GLU 223 HB3 0.05 0.30 -0.02 -0.04 1.99 2.28 1xykA15 GLU 223 HG2 0.05 -0.08 -0.36 -0.04 2.34 1.91 1xykA15 GLU 223 HG3 0.06 -0.08 -0.09 -0.04 2.34 2.18 1xykA15 ALA 224 H 0.06 0.38 -0.29 -0.55 8.40 8.01 1xykA15 ALA 224 HA 0.02 -0.12 0.33 -0.75 4.34 3.82 1xykA15 ALA 224 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1xykA15 TYR 225 H 0.18 0.15 -0.41 -0.55 8.29 7.65 1xykA15 TYR 225 HA -0.01 0.12 0.61 -0.75 4.56 4.52 1xykA15 TYR 225 HB2 0.04 0.04 0.01 -0.04 3.06 3.11 1xykA15 TYR 225 HB3 0.14 -0.04 0.03 -0.04 2.98 3.07 1xykA15 TYR 225 HD2 -0.04 0.01 -0.04 -0.04 7.15 7.04 1xykA15 TYR 225 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 1xykA15 TYR 226 H 0.33 0.58 0.12 -0.55 8.29 8.77 1xykA15 TYR 226 HA 0.05 0.09 0.36 -0.75 4.56 4.30 1xykA15 TYR 226 HB2 0.04 0.17 0.16 -0.04 3.06 3.39 1xykA15 TYR 226 HB3 0.02 -0.08 0.01 -0.04 2.98 2.89 1xykA15 TYR 226 HD2 -0.06 0.00 0.01 -0.04 7.15 7.05 1xykA15 TYR 226 HE2 -0.13 0.04 -0.05 -0.04 6.85 6.66 1xykA15 GLN 227 H 0.13 0.26 -0.49 -0.55 8.47 7.83 1xykA15 GLN 227 HA 0.07 0.08 0.62 -0.75 4.36 4.38 1xykA15 GLN 227 HB2 0.09 -0.02 0.02 -0.04 2.15 2.20 1xykA15 GLN 227 HB3 0.05 -0.07 0.01 -0.04 2.02 1.97 1xykA15 GLN 227 HG2 0.10 0.07 -0.39 -0.04 2.40 2.14 1xykA15 GLN 227 HG3 0.05 -0.06 -0.12 -0.04 2.39 2.23 1xykA15 GLN 227 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1xykA15 GLN 227 HE22 0.03 -0.00 0.02 -0.04 7.69 7.69 1xykA15 ARG 228 H 0.04 0.16 0.03 -0.55 8.46 8.13 1xykA15 ARG 228 HA 0.02 0.18 0.78 -0.75 4.34 4.56 1xykA15 ARG 228 HB2 0.02 -0.03 0.15 -0.04 1.90 2.00 1xykA15 ARG 228 HB3 0.01 -0.04 0.07 -0.04 1.80 1.80 1xykA15 ARG 228 HG2 0.01 -0.04 0.00 -0.04 1.67 1.60 1xykA15 ARG 228 HG3 0.01 0.20 -0.04 -0.04 1.67 1.80 1xykA15 ARG 228 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 1xykA15 ARG 228 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.11 1xykA15 GLY 229 H 0.02 0.21 -0.09 -0.55 8.43 8.02 1xykA15 GLY 229 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1xykA15 GLY 229 HA3 0.03 0.07 0.20 -0.51 4.01 3.80 1xykA15 ALA 230 H 0.01 0.06 0.09 -0.55 8.40 8.00 1xykA15 ALA 230 HA 0.00 0.18 0.56 -0.75 4.34 4.33 1xykA15 ALA 230 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 1xykA15 SER 231 H 0.00 0.00 -0.04 -0.55 8.46 7.88 1xykA15 SER 231 HA 0.00 0.23 0.43 -0.75 4.49 4.40 1xykA15 SER 231 HB2 -0.00 0.04 0.04 -0.04 3.95 3.98 1xykA15 SER 231 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.88