============================================================================= 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 11.037 -3.421 -5.507 -99.200 -91.000 HIS 20 0.900 -10.805 14.947 -0.057 -99.200 -91.000 PHE 21 1.000 -10.193 7.868 -1.963 -99.200 -91.000 TYR 25 0.840 -18.656 3.574 -3.497 -99.200 -91.000 TYR 29 0.840 -15.493 -0.196 -1.052 -99.200 -91.000 TYR 30 0.840 -10.128 0.697 1.070 -99.200 -91.000 TYR 35 0.840 -10.680 -1.977 11.959 -99.200 -91.000 TYR 37 0.840 -5.507 0.410 5.101 -99.200 -91.000 TYR 42 0.840 5.574 -4.821 0.595 -99.200 -91.000 TYR 43 0.840 12.106 1.783 1.242 -99.200 -91.000 TYR 49 0.840 14.168 11.667 -11.269 -99.200 -91.000 PHE 55 1.000 7.474 9.754 -5.056 -99.200 -91.000 HIS 67 0.900 -2.078 -7.344 -0.824 -99.200 -91.000 PHE 78 1.000 -5.788 -7.421 -6.879 -99.200 -91.000 TYR 98 0.840 10.557 6.711 -0.767 -99.200 -91.000 TYR 105 0.840 18.442 13.672 9.057 -99.200 -91.000 TYR 106 0.840 20.084 12.898 1.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xykA5 VAL 121 HA 0.01 -0.06 0.16 -0.75 4.13 3.49 1xykA5 VAL 121 HB 0.02 0.02 0.06 -0.04 2.12 2.18 1xykA5 VAL 121 HG13 0.05 -0.00 0.05 -0.04 0.97 1.03 1xykA5 VAL 121 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 1xykA5 VAL 122 H 0.01 0.19 -0.02 -0.55 8.24 7.88 1xykA5 VAL 122 HA 0.02 0.12 0.78 -0.75 4.13 4.29 1xykA5 VAL 122 HB 0.02 0.07 -0.28 -0.04 2.12 1.89 1xykA5 VAL 122 HG13 0.01 0.02 0.04 -0.04 0.97 1.00 1xykA5 VAL 122 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.88 1xykA5 GLY 123 H 0.01 0.10 0.06 -0.55 8.43 8.05 1xykA5 GLY 123 HA2 0.01 0.18 0.76 -0.51 4.01 4.45 1xykA5 GLY 123 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 1xykA5 GLY 124 H 0.01 0.20 0.21 -0.55 8.43 8.30 1xykA5 GLY 124 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 1xykA5 GLY 124 HA3 0.00 0.16 0.47 -0.51 4.01 4.13 1xykA5 LEU 125 H 0.00 0.23 0.19 -0.55 8.37 8.24 1xykA5 LEU 125 HA -0.05 0.20 0.70 -0.75 4.35 4.44 1xykA5 LEU 125 HB2 0.01 0.04 -0.02 -0.04 1.64 1.63 1xykA5 LEU 125 HB3 -0.08 -0.11 0.08 -0.04 1.64 1.50 1xykA5 LEU 125 HG 0.01 0.05 -0.24 -0.04 1.64 1.42 1xykA5 LEU 125 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1xykA5 LEU 125 HD23 -0.11 0.03 0.12 -0.04 0.89 0.89 1xykA5 GLY 126 H -0.11 0.20 0.14 -0.55 8.43 8.11 1xykA5 GLY 126 HA2 -0.02 0.11 0.28 -0.51 4.01 3.86 1xykA5 GLY 126 HA3 -0.07 0.03 0.34 -0.51 4.01 3.80 1xykA5 GLY 127 H 0.03 0.04 -0.78 -0.55 8.43 7.18 1xykA5 GLY 127 HA2 0.05 0.04 0.24 -0.51 4.01 3.83 1xykA5 GLY 127 HA3 0.08 0.12 0.40 -0.51 4.01 4.10 1xykA5 TYR 128 H 0.22 -0.08 -0.17 -0.55 8.29 7.71 1xykA5 TYR 128 HA 0.01 0.13 0.56 -0.75 4.56 4.51 1xykA5 TYR 128 HB2 0.05 -0.08 -0.00 -0.04 3.06 2.99 1xykA5 TYR 128 HB3 0.13 0.03 0.07 -0.04 2.98 3.17 1xykA5 TYR 128 HD2 0.08 0.01 -0.35 -0.04 7.15 6.85 1xykA5 TYR 128 HE2 0.05 0.02 -0.02 -0.04 6.85 6.87 1xykA5 MET 129 H 0.03 0.51 0.29 -0.55 8.47 8.75 1xykA5 MET 129 HA 0.02 0.17 0.71 -0.75 4.52 4.68 1xykA5 MET 129 HB2 -0.49 -0.02 -0.02 -0.04 2.15 1.58 1xykA5 MET 129 HB3 -0.21 -0.02 0.01 -0.04 2.03 1.76 1xykA5 MET 129 HG2 -0.16 0.02 0.02 -0.04 2.63 2.47 1xykA5 MET 129 HG3 -0.15 0.06 -0.00 -0.04 2.56 2.42 1xykA5 MET 129 HE3 -1.05 -0.02 -0.26 -0.04 2.10 0.73 1xykA5 LEU 130 H 0.11 0.25 0.06 -0.55 8.37 8.24 1xykA5 LEU 130 HA 0.17 0.15 0.87 -0.75 4.35 4.79 1xykA5 LEU 130 HB2 0.32 0.00 -0.19 -0.04 1.64 1.73 1xykA5 LEU 130 HB3 0.15 -0.03 0.05 -0.04 1.64 1.76 1xykA5 LEU 130 HG 0.20 -0.02 -0.06 -0.04 1.64 1.72 1xykA5 LEU 130 HD13 0.07 0.04 -0.12 -0.04 0.93 0.88 1xykA5 LEU 130 HD23 -0.17 0.04 -0.08 -0.04 0.89 0.63 1xykA5 GLY 131 H 0.06 0.69 0.31 -0.55 8.43 8.95 1xykA5 GLY 131 HA2 0.19 -0.03 0.45 -0.51 4.01 4.11 1xykA5 GLY 131 HA3 0.02 -0.01 0.38 -0.51 4.01 3.89 1xykA5 SER 132 H 0.04 0.02 0.15 -0.55 8.46 8.12 1xykA5 SER 132 HA 0.03 0.12 0.51 -0.75 4.49 4.40 1xykA5 SER 132 HB2 0.02 0.08 -0.04 -0.04 3.95 3.97 1xykA5 SER 132 HB3 0.04 0.03 0.11 -0.04 3.93 4.07 1xykA5 ALA 133 H 0.02 0.15 0.10 -0.55 8.40 8.12 1xykA5 ALA 133 HA 0.01 0.28 0.71 -0.75 4.34 4.58 1xykA5 ALA 133 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 1xykA5 MET 134 H 0.02 0.44 0.09 -0.55 8.47 8.47 1xykA5 MET 134 HA 0.03 0.10 0.56 -0.75 4.52 4.45 1xykA5 MET 134 HB2 0.03 0.12 0.07 -0.04 2.15 2.33 1xykA5 MET 134 HB3 0.03 -0.07 0.15 -0.04 2.03 2.09 1xykA5 MET 134 HG2 0.01 -0.01 -0.07 -0.04 2.63 2.52 1xykA5 MET 134 HG3 0.01 -0.02 -0.13 -0.04 2.56 2.39 1xykA5 MET 134 HE3 -0.04 -0.03 -0.09 -0.04 2.10 1.90 1xykA5 SER 135 H 0.04 0.18 0.12 -0.55 8.46 8.25 1xykA5 SER 135 HA 0.06 0.16 0.59 -0.75 4.49 4.55 1xykA5 SER 135 HB2 0.03 0.02 0.06 -0.04 3.95 4.03 1xykA5 SER 135 HB3 0.04 -0.02 0.01 -0.04 3.93 3.91 1xykA5 ARG 136 H 0.10 0.14 -0.03 -0.55 8.46 8.11 1xykA5 ARG 136 HA 0.38 0.10 0.28 -0.75 4.34 4.35 1xykA5 ARG 136 HB2 0.06 0.01 -0.18 -0.04 1.90 1.76 1xykA5 ARG 136 HB3 0.01 0.08 -0.08 -0.04 1.80 1.77 1xykA5 ARG 136 HG2 0.04 0.04 0.01 -0.04 1.67 1.72 1xykA5 ARG 136 HG3 0.06 -0.07 -0.00 -0.04 1.67 1.61 1xykA5 ARG 136 HD2 0.03 -0.00 -0.13 -0.04 3.22 3.08 1xykA5 ARG 136 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 1xykA5 PRO 137 HA 0.08 0.07 0.71 -0.51 4.44 4.80 1xykA5 PRO 137 HB2 0.04 -0.04 -0.13 -0.04 2.28 2.11 1xykA5 PRO 137 HB3 0.04 0.05 0.05 -0.04 2.02 2.12 1xykA5 PRO 137 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 1xykA5 PRO 137 HG3 -0.00 0.02 0.01 -0.04 2.03 2.01 1xykA5 PRO 137 HD2 0.17 0.05 0.17 -0.04 3.68 4.03 1xykA5 PRO 137 HD3 0.08 0.27 0.15 -0.04 3.65 4.11 1xykA5 LEU 138 H 0.08 0.23 0.05 -0.55 8.37 8.18 1xykA5 LEU 138 HA 0.17 0.14 0.80 -0.75 4.35 4.69 1xykA5 LEU 138 HB2 0.10 0.08 -0.08 -0.04 1.64 1.70 1xykA5 LEU 138 HB3 0.08 -0.01 0.13 -0.04 1.64 1.80 1xykA5 LEU 138 HG 0.10 0.00 -0.04 -0.04 1.64 1.66 1xykA5 LEU 138 HD13 0.11 -0.02 -0.32 -0.04 0.93 0.66 1xykA5 LEU 138 HD23 0.18 0.03 -0.01 -0.04 0.89 1.05 1xykA5 ILE 139 H 0.11 0.22 0.01 -0.55 8.25 8.04 1xykA5 ILE 139 HA -0.02 0.12 0.79 -0.75 4.18 4.32 1xykA5 ILE 139 HB -0.22 -0.03 0.01 -0.04 1.89 1.61 1xykA5 ILE 139 HG12 -0.08 0.03 -0.05 -0.04 1.49 1.35 1xykA5 ILE 139 HG13 -0.02 0.01 -0.20 -0.04 1.21 0.96 1xykA5 ILE 139 HG23 -0.32 0.07 -0.02 -0.04 0.93 0.61 1xykA5 ILE 139 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 1xykA5 HIS 140 H 0.07 0.16 0.10 -0.55 8.41 8.19 1xykA5 HIS 140 HA 0.07 0.06 0.60 -0.75 4.63 4.61 1xykA5 HIS 140 HB2 0.02 0.00 0.09 -0.04 3.26 3.33 1xykA5 HIS 140 HB3 -0.03 0.07 0.11 -0.04 3.20 3.31 1xykA5 HIS 140 HD2 -0.10 0.00 -0.01 -0.04 6.97 6.82 1xykA5 HIS 140 HE1 0.00 0.03 -0.16 -0.04 7.75 7.58 1xykA5 PHE 141 H 0.08 0.00 0.16 -0.55 8.34 8.03 1xykA5 PHE 141 HA -0.37 0.27 0.78 -0.75 4.62 4.55 1xykA5 PHE 141 HB2 -0.10 -0.17 -0.09 -0.04 3.15 2.76 1xykA5 PHE 141 HB3 -0.11 -0.02 0.03 -0.04 3.06 2.92 1xykA5 PHE 141 HD2 -0.09 -0.03 -0.12 -0.04 7.28 7.00 1xykA5 PHE 141 HE2 -0.10 0.05 -0.06 -0.04 7.38 7.24 1xykA5 PHE 141 HZ -0.16 0.02 0.01 -0.04 7.32 7.15 1xykA5 GLY 142 H 0.05 0.02 0.13 -0.55 8.43 8.08 1xykA5 GLY 142 HA2 0.24 0.05 0.34 -0.51 4.01 4.13 1xykA5 GLY 142 HA3 0.11 0.16 0.33 -0.51 4.01 4.10 1xykA5 ASN 143 H 0.09 0.00 -0.67 -0.55 8.53 7.40 1xykA5 ASN 143 HA 0.07 0.24 0.66 -0.75 4.76 4.98 1xykA5 ASN 143 HB2 0.10 -0.21 0.19 -0.04 2.88 2.92 1xykA5 ASN 143 HB3 0.08 0.18 0.12 -0.04 2.79 3.12 1xykA5 ASN 143 HD21 0.09 0.20 -0.03 -0.04 7.03 7.25 1xykA5 ASN 143 HD22 0.08 0.04 -0.05 -0.04 7.74 7.77 1xykA5 ASP 144 H 0.10 0.05 0.15 -0.55 8.40 8.15 1xykA5 ASP 144 HA 0.09 0.22 0.73 -0.75 4.63 4.91 1xykA5 ASP 144 HB2 0.07 0.11 0.03 -0.04 2.71 2.88 1xykA5 ASP 144 HB3 0.08 0.01 0.09 -0.04 2.70 2.84 1xykA5 TYR 145 H 0.17 0.02 0.14 -0.55 8.29 8.08 1xykA5 TYR 145 HA 0.02 0.17 0.39 -0.75 4.56 4.38 1xykA5 TYR 145 HB2 -0.02 0.10 0.12 -0.04 3.06 3.22 1xykA5 TYR 145 HB3 -0.04 -0.09 0.19 -0.04 2.98 3.01 1xykA5 TYR 145 HD2 -0.07 -0.02 -0.00 -0.04 7.15 7.02 1xykA5 TYR 145 HE2 -0.22 0.03 -0.04 -0.04 6.85 6.59 1xykA5 GLU 146 H -0.04 0.06 -0.06 -0.55 8.60 8.02 1xykA5 GLU 146 HA -0.72 0.12 0.30 -0.75 4.29 3.23 1xykA5 GLU 146 HB2 -0.12 -0.08 0.08 -0.04 2.09 1.94 1xykA5 GLU 146 HB3 -0.50 0.08 -0.08 -0.04 1.99 1.45 1xykA5 GLU 146 HG2 -0.53 0.05 0.04 -0.04 2.34 1.85 1xykA5 GLU 146 HG3 -0.21 -0.02 0.02 -0.04 2.34 2.08 1xykA5 ASP 147 H -0.03 -0.12 -0.63 -0.55 8.40 7.06 1xykA5 ASP 147 HA 0.19 0.14 0.47 -0.75 4.63 4.67 1xykA5 ASP 147 HB2 0.10 -0.11 -0.19 -0.04 2.71 2.47 1xykA5 ASP 147 HB3 0.10 0.14 0.05 -0.04 2.70 2.94 1xykA5 ARG 148 H 0.04 0.65 -0.02 -0.55 8.46 8.59 1xykA5 ARG 148 HA 0.06 0.02 0.22 -0.75 4.34 3.89 1xykA5 ARG 148 HB2 0.07 0.11 0.17 -0.04 1.90 2.21 1xykA5 ARG 148 HB3 0.09 0.01 0.04 -0.04 1.80 1.90 1xykA5 ARG 148 HG2 0.05 0.01 -0.06 -0.04 1.67 1.63 1xykA5 ARG 148 HG3 0.05 -0.01 0.02 -0.04 1.67 1.69 1xykA5 ARG 148 HD2 0.05 0.03 -0.02 -0.04 3.22 3.23 1xykA5 ARG 148 HD3 0.06 -0.02 0.00 -0.04 3.22 3.23 1xykA5 TYR 149 H 0.03 0.70 -0.02 -0.55 8.29 8.45 1xykA5 TYR 149 HA -0.03 0.04 0.29 -0.75 4.56 4.10 1xykA5 TYR 149 HB2 -0.24 -0.04 0.06 -0.04 3.06 2.79 1xykA5 TYR 149 HB3 -0.46 0.04 0.06 -0.04 2.98 2.58 1xykA5 TYR 149 HD2 -0.06 0.04 -0.06 -0.04 7.15 7.02 1xykA5 TYR 149 HE2 0.06 -0.01 -0.09 -0.04 6.85 6.77 1xykA5 TYR 150 H 0.13 0.24 -0.46 -0.55 8.29 7.65 1xykA5 TYR 150 HA -0.24 0.12 0.81 -0.75 4.56 4.49 1xykA5 TYR 150 HB2 -0.07 0.13 0.12 -0.04 3.06 3.20 1xykA5 TYR 150 HB3 0.02 0.03 -0.01 -0.04 2.98 2.98 1xykA5 TYR 150 HD2 -0.05 -0.01 -0.12 -0.04 7.15 6.93 1xykA5 TYR 150 HE2 0.09 -0.02 -0.02 -0.04 6.85 6.86 1xykA5 ARG 151 H 0.10 0.46 0.11 -0.55 8.46 8.57 1xykA5 ARG 151 HA 0.07 0.01 0.24 -0.75 4.34 3.90 1xykA5 ARG 151 HB2 0.10 0.14 0.05 -0.04 1.90 2.15 1xykA5 ARG 151 HB3 0.06 -0.03 0.02 -0.04 1.80 1.82 1xykA5 ARG 151 HG2 0.08 0.00 0.03 -0.04 1.67 1.74 1xykA5 ARG 151 HG3 0.08 -0.05 -0.03 -0.04 1.67 1.63 1xykA5 ARG 151 HD2 0.04 0.04 -0.01 -0.04 3.22 3.25 1xykA5 ARG 151 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 1xykA5 GLU 152 H -0.01 0.52 -0.36 -0.55 8.60 8.20 1xykA5 GLU 152 HA 0.02 0.03 0.40 -0.75 4.29 3.98 1xykA5 GLU 152 HB2 -0.06 0.07 0.02 -0.04 2.09 2.08 1xykA5 GLU 152 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 1xykA5 GLU 152 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.29 1xykA5 GLU 152 HG3 0.02 0.07 -0.01 -0.04 2.34 2.38 1xykA5 ASN 153 H -0.18 0.35 -0.14 -0.55 8.53 8.01 1xykA5 ASN 153 HA -0.18 0.16 0.76 -0.75 4.76 4.75 1xykA5 ASN 153 HB2 -0.38 -0.02 0.11 -0.04 2.88 2.55 1xykA5 ASN 153 HB3 -0.20 0.05 -0.07 -0.04 2.79 2.53 1xykA5 ASN 153 HD21 -0.42 -0.02 -0.02 -0.04 7.03 6.53 1xykA5 ASN 153 HD22 -0.35 0.02 0.02 -0.04 7.74 7.39 1xykA5 MET 154 H -0.20 0.47 0.04 -0.55 8.47 8.23 1xykA5 MET 154 HA -0.66 0.01 0.35 -0.75 4.52 3.46 1xykA5 MET 154 HB2 -0.39 0.01 -0.02 -0.04 2.15 1.70 1xykA5 MET 154 HB3 -0.02 -0.01 -0.05 -0.04 2.03 1.92 1xykA5 MET 154 HG2 -0.02 0.15 -0.02 -0.04 2.63 2.69 1xykA5 MET 154 HG3 -0.08 -0.02 -0.10 -0.04 2.56 2.31 1xykA5 MET 154 HE3 0.05 0.02 -0.02 -0.04 2.10 2.11 1xykA5 TYR 155 H -0.11 0.14 -0.38 -0.55 8.29 7.39 1xykA5 TYR 155 HA -0.28 0.03 0.28 -0.75 4.56 3.83 1xykA5 TYR 155 HB2 -0.10 0.01 0.13 -0.04 3.06 3.06 1xykA5 TYR 155 HB3 -0.13 -0.02 0.05 -0.04 2.98 2.84 1xykA5 TYR 155 HD2 -0.10 -0.01 -0.09 -0.04 7.15 6.91 1xykA5 TYR 155 HE2 -0.08 0.08 0.03 -0.04 6.85 6.84 1xykA5 ARG 156 H -0.63 0.23 -0.77 -0.55 8.46 6.73 1xykA5 ARG 156 HA -0.20 0.13 0.78 -0.75 4.34 4.29 1xykA5 ARG 156 HB2 -0.40 0.07 0.05 -0.04 1.90 1.58 1xykA5 ARG 156 HB3 -0.23 -0.05 0.11 -0.04 1.80 1.59 1xykA5 ARG 156 HG2 -0.38 -0.01 -0.02 -0.04 1.67 1.22 1xykA5 ARG 156 HG3 -1.22 -0.07 -0.19 -0.04 1.67 0.15 1xykA5 ARG 156 HD2 -0.47 0.07 0.04 -0.04 3.22 2.82 1xykA5 ARG 156 HD3 -0.27 -0.04 0.01 -0.04 3.22 2.89 1xykA5 TYR 157 H -0.40 0.36 0.05 -0.55 8.29 7.75 1xykA5 TYR 157 HA -0.06 0.08 0.46 -0.75 4.56 4.29 1xykA5 TYR 157 HB2 -0.03 -0.01 0.16 -0.04 3.06 3.13 1xykA5 TYR 157 HB3 -0.12 -0.09 0.07 -0.04 2.98 2.79 1xykA5 TYR 157 HD2 0.03 -0.09 -0.17 -0.04 7.15 6.88 1xykA5 TYR 157 HE2 0.15 -0.11 -0.06 -0.04 6.85 6.79 1xykA5 PRO 158 HA 0.10 0.14 0.76 -0.51 4.44 4.93 1xykA5 PRO 158 HB2 0.03 0.02 0.07 -0.04 2.28 2.35 1xykA5 PRO 158 HB3 0.13 0.06 0.13 -0.04 2.02 2.31 1xykA5 PRO 158 HG2 -0.10 0.01 0.11 -0.04 2.03 2.01 1xykA5 PRO 158 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 1xykA5 PRO 158 HD2 -0.07 0.04 0.24 -0.04 3.68 3.85 1xykA5 PRO 158 HD3 0.07 0.12 0.20 -0.04 3.65 4.00 1xykA5 ASP 159 H 0.06 0.18 0.04 -0.55 8.40 8.14 1xykA5 ASP 159 HA -0.05 0.19 0.58 -0.75 4.63 4.59 1xykA5 ASP 159 HB2 0.08 -0.08 -0.10 -0.04 2.71 2.56 1xykA5 ASP 159 HB3 0.24 0.05 -0.19 -0.04 2.70 2.76 1xykA5 GLN 160 H -0.07 0.21 -0.21 -0.55 8.47 7.85 1xykA5 GLN 160 HA -0.10 0.31 0.77 -0.75 4.36 4.59 1xykA5 GLN 160 HB2 -0.18 -0.04 -0.11 -0.04 2.15 1.77 1xykA5 GLN 160 HB3 -0.10 0.24 -0.07 -0.04 2.02 2.04 1xykA5 GLN 160 HG2 -0.01 0.05 -0.38 -0.04 2.40 2.02 1xykA5 GLN 160 HG3 0.00 -0.18 -0.13 -0.04 2.39 2.05 1xykA5 GLN 160 HE21 0.00 0.43 -0.17 -0.04 6.97 7.18 1xykA5 GLN 160 HE22 0.03 -0.06 -0.08 -0.04 7.69 7.54 1xykA5 VAL 161 H -0.21 0.20 0.13 -0.55 8.24 7.80 1xykA5 VAL 161 HA -0.49 0.18 0.68 -0.75 4.13 3.74 1xykA5 VAL 161 HB -0.10 -0.04 0.06 -0.04 2.12 2.00 1xykA5 VAL 161 HG13 -0.14 0.04 -0.27 -0.04 0.97 0.56 1xykA5 VAL 161 HG23 -0.15 0.00 -0.24 -0.04 0.95 0.52 1xykA5 TYR 162 H 0.11 0.20 0.14 -0.55 8.29 8.19 1xykA5 TYR 162 HA 0.28 0.22 0.88 -0.75 4.56 5.19 1xykA5 TYR 162 HB2 0.06 -0.06 0.03 -0.04 3.06 3.05 1xykA5 TYR 162 HB3 0.18 0.13 0.04 -0.04 2.98 3.29 1xykA5 TYR 162 HD2 0.06 0.03 -0.02 -0.04 7.15 7.18 1xykA5 TYR 162 HE2 0.06 0.04 -0.04 -0.04 6.85 6.87 1xykA5 TYR 163 H 0.44 0.19 0.08 -0.55 8.29 8.45 1xykA5 TYR 163 HA 0.37 0.21 0.80 -0.75 4.56 5.19 1xykA5 TYR 163 HB2 0.31 -0.03 0.13 -0.04 3.06 3.43 1xykA5 TYR 163 HB3 0.20 0.01 -0.30 -0.04 2.98 2.86 1xykA5 TYR 163 HD2 0.18 0.04 -0.08 -0.04 7.15 7.25 1xykA5 TYR 163 HE2 0.02 0.01 -0.17 -0.04 6.85 6.67 1xykA5 ARG 164 H 0.27 0.23 0.19 -0.55 8.46 8.60 1xykA5 ARG 164 HA -0.29 0.20 0.72 -0.75 4.34 4.21 1xykA5 ARG 164 HB2 -0.08 -0.06 -0.05 -0.04 1.90 1.68 1xykA5 ARG 164 HB3 -0.08 0.06 -0.36 -0.04 1.80 1.39 1xykA5 ARG 164 HG2 -0.24 0.00 -0.06 -0.04 1.67 1.33 1xykA5 ARG 164 HG3 -0.26 0.07 0.04 -0.04 1.67 1.47 1xykA5 ARG 164 HD2 -0.82 0.14 -0.14 -0.04 3.22 2.37 1xykA5 ARG 164 HD3 -1.36 -0.05 -0.18 -0.04 3.22 1.60 1xykA5 PRO 165 HA -0.04 0.04 0.74 -0.51 4.44 4.67 1xykA5 PRO 165 HB2 -0.07 0.06 0.09 -0.04 2.28 2.32 1xykA5 PRO 165 HB3 -0.09 0.03 0.11 -0.04 2.02 2.03 1xykA5 PRO 165 HG2 -0.08 0.07 0.14 -0.04 2.03 2.11 1xykA5 PRO 165 HG3 -0.10 0.07 0.09 -0.04 2.03 2.04 1xykA5 PRO 165 HD2 -0.14 0.13 0.11 -0.04 3.68 3.75 1xykA5 PRO 165 HD3 -0.19 0.15 0.16 -0.04 3.65 3.72 1xykA5 VAL 166 H 0.03 0.20 0.09 -0.55 8.24 8.01 1xykA5 VAL 166 HA 0.02 0.17 0.64 -0.75 4.13 4.21 1xykA5 VAL 166 HB 0.13 0.02 0.02 -0.04 2.12 2.25 1xykA5 VAL 166 HG13 0.18 0.01 0.11 -0.04 0.97 1.22 1xykA5 VAL 166 HG23 0.12 -0.03 -0.17 -0.04 0.95 0.83 1xykA5 ASP 167 H -0.06 -0.02 0.06 -0.55 8.40 7.84 1xykA5 ASP 167 HA -0.18 -0.00 0.29 -0.75 4.63 3.98 1xykA5 ASP 167 HB2 -0.08 0.16 -0.12 -0.04 2.71 2.62 1xykA5 ASP 167 HB3 -0.16 0.02 0.13 -0.04 2.70 2.65 1xykA5 GLN 168 H -0.04 0.18 -0.08 -0.55 8.47 7.98 1xykA5 GLN 168 HA -0.10 0.11 0.50 -0.75 4.36 4.12 1xykA5 GLN 168 HB2 -0.03 0.23 -0.47 -0.04 2.15 1.84 1xykA5 GLN 168 HB3 0.01 -0.06 -0.20 -0.04 2.02 1.72 1xykA5 GLN 168 HG2 -0.30 -0.07 0.03 -0.04 2.40 2.02 1xykA5 GLN 168 HG3 -0.17 -0.01 0.16 -0.04 2.39 2.33 1xykA5 GLN 168 HE21 -0.08 0.47 0.13 -0.04 6.97 7.45 1xykA5 GLN 168 HE22 -0.05 -0.04 0.02 -0.04 7.69 7.57 1xykA5 TYR 169 H -0.20 0.21 0.09 -0.55 8.29 7.84 1xykA5 TYR 169 HA -0.04 0.09 0.29 -0.75 4.56 4.15 1xykA5 TYR 169 HB2 0.03 0.07 -0.24 -0.04 3.06 2.88 1xykA5 TYR 169 HB3 -0.01 -0.18 0.17 -0.04 2.98 2.93 1xykA5 TYR 169 HD2 0.01 0.04 -0.02 -0.04 7.15 7.13 1xykA5 TYR 169 HE2 0.01 0.05 0.00 -0.04 6.85 6.88 1xykA5 SER 170 H -0.00 0.11 -0.16 -0.55 8.46 7.86 1xykA5 SER 170 HA -0.04 0.02 0.24 -0.75 4.49 3.95 1xykA5 SER 170 HB2 0.00 0.10 0.02 -0.04 3.95 4.03 1xykA5 SER 170 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 1xykA5 ASN 171 H -0.30 0.18 0.38 -0.55 8.53 8.25 1xykA5 ASN 171 HA -2.20 -0.08 0.36 -0.75 4.76 2.09 1xykA5 ASN 171 HB2 -0.16 0.12 0.26 -0.04 2.88 3.06 1xykA5 ASN 171 HB3 -0.18 -0.01 0.14 -0.04 2.79 2.69 1xykA5 ASN 171 HD21 0.27 0.01 -0.04 -0.04 7.03 7.22 1xykA5 ASN 171 HD22 0.23 -0.04 0.06 -0.04 7.74 7.95 1xykA5 GLN 172 H -0.75 0.21 -0.04 -0.55 8.47 7.33 1xykA5 GLN 172 HA -0.10 0.22 0.41 -0.75 4.36 4.14 1xykA5 GLN 172 HB2 0.04 0.04 -0.03 -0.04 2.15 2.16 1xykA5 GLN 172 HB3 -0.10 -0.14 0.18 -0.04 2.02 1.92 1xykA5 GLN 172 HG2 -0.67 0.02 0.08 -0.04 2.40 1.80 1xykA5 GLN 172 HG3 -0.14 -0.07 0.12 -0.04 2.39 2.27 1xykA5 GLN 172 HE21 -0.20 -0.06 0.03 -0.04 6.97 6.70 1xykA5 GLN 172 HE22 0.08 0.06 0.00 -0.04 7.69 7.79 1xykA5 ASN 173 H 0.03 -0.03 0.12 -0.55 8.53 8.11 1xykA5 ASN 173 HA 0.19 0.26 0.76 -0.75 4.76 5.22 1xykA5 ASN 173 HB2 0.03 0.14 -0.03 -0.04 2.88 2.98 1xykA5 ASN 173 HB3 -0.02 -0.09 0.17 -0.04 2.79 2.81 1xykA5 ASN 173 HD21 0.04 -0.00 0.03 -0.04 7.03 7.06 1xykA5 ASN 173 HD22 0.01 0.02 -0.06 -0.04 7.74 7.66 1xykA5 ASN 174 H -0.01 0.18 0.18 -0.55 8.53 8.34 1xykA5 ASN 174 HA 0.01 0.07 0.39 -0.75 4.76 4.48 1xykA5 ASN 174 HB2 0.00 0.07 0.08 -0.04 2.88 2.99 1xykA5 ASN 174 HB3 -0.05 0.07 0.15 -0.04 2.79 2.92 1xykA5 ASN 174 HD21 0.06 0.05 -0.27 -0.04 7.03 6.83 1xykA5 ASN 174 HD22 -0.04 0.06 -0.05 -0.04 7.74 7.66 1xykA5 PHE 175 H 0.38 -0.02 -0.37 -0.55 8.34 7.77 1xykA5 PHE 175 HA 0.05 0.11 0.28 -0.75 4.62 4.31 1xykA5 PHE 175 HB2 0.13 0.08 0.05 -0.04 3.15 3.37 1xykA5 PHE 175 HB3 0.09 -0.01 0.10 -0.04 3.06 3.20 1xykA5 PHE 175 HD2 -0.01 -0.10 -0.28 -0.04 7.28 6.85 1xykA5 PHE 175 HE2 -0.04 0.16 -0.19 -0.04 7.38 7.28 1xykA5 PHE 175 HZ -0.02 0.10 -0.05 -0.04 7.32 7.31 1xykA5 VAL 176 H -0.62 0.32 -0.23 -0.55 8.24 7.15 1xykA5 VAL 176 HA -0.57 0.11 0.62 -0.75 4.13 3.53 1xykA5 VAL 176 HB -0.33 -0.02 0.04 -0.04 2.12 1.77 1xykA5 VAL 176 HG13 -1.00 0.02 0.01 -0.04 0.97 -0.04 1xykA5 VAL 176 HG23 -0.23 0.00 0.08 -0.04 0.95 0.75 1xykA5 ARG 177 H -0.13 0.24 -0.08 -0.55 8.46 7.94 1xykA5 ARG 177 HA -0.07 0.03 0.35 -0.75 4.34 3.89 1xykA5 ARG 177 HB2 -0.04 0.02 0.11 -0.04 1.90 1.95 1xykA5 ARG 177 HB3 -0.03 0.04 0.20 -0.04 1.80 1.98 1xykA5 ARG 177 HG2 -0.02 0.03 -0.08 -0.04 1.67 1.56 1xykA5 ARG 177 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 1xykA5 ARG 177 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.17 1xykA5 ARG 177 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1xykA5 ASP 178 H -0.02 0.65 -0.10 -0.55 8.40 8.38 1xykA5 ASP 178 HA 0.01 0.03 0.31 -0.75 4.63 4.22 1xykA5 ASP 178 HB2 0.05 -0.04 0.08 -0.04 2.71 2.75 1xykA5 ASP 178 HB3 0.09 0.06 -0.01 -0.04 2.70 2.80 1xykA5 CYS 179 H -0.06 0.34 -0.76 -0.55 8.50 7.47 1xykA5 CYS 179 HA 0.08 0.20 0.93 -0.75 4.58 5.03 1xykA5 CYS 179 HB2 -0.03 0.14 0.11 -0.04 2.97 3.15 1xykA5 CYS 179 HB3 -0.16 -0.00 0.24 -0.04 2.97 3.00 1xykA5 VAL 180 H -0.10 0.78 0.27 -0.55 8.24 8.64 1xykA5 VAL 180 HA -0.05 0.02 0.50 -0.75 4.13 3.84 1xykA5 VAL 180 HB -0.08 0.08 0.17 -0.04 2.12 2.25 1xykA5 VAL 180 HG13 -0.05 -0.01 0.02 -0.04 0.97 0.89 1xykA5 VAL 180 HG23 -0.13 0.01 0.00 -0.04 0.95 0.79 1xykA5 ASN 181 H -0.04 0.63 -0.02 -0.55 8.53 8.54 1xykA5 ASN 181 HA -0.04 0.01 0.35 -0.75 4.76 4.32 1xykA5 ASN 181 HB2 -0.04 0.02 -0.05 -0.04 2.88 2.77 1xykA5 ASN 181 HB3 -0.05 -0.01 -0.08 -0.04 2.79 2.61 1xykA5 ASN 181 HD21 -0.04 -0.08 0.03 -0.04 7.03 6.90 1xykA5 ASN 181 HD22 -0.03 -0.06 -0.02 -0.04 7.74 7.59 1xykA5 ILE 182 H -0.07 0.30 -0.50 -0.55 8.25 7.42 1xykA5 ILE 182 HA -0.19 0.06 0.47 -0.75 4.18 3.77 1xykA5 ILE 182 HB -0.27 0.19 0.13 -0.04 1.89 1.90 1xykA5 ILE 182 HG12 -0.12 -0.01 -0.14 -0.04 1.49 1.18 1xykA5 ILE 182 HG13 -0.44 0.08 0.06 -0.04 1.21 0.87 1xykA5 ILE 182 HG23 -1.17 -0.01 -0.02 -0.04 0.93 -0.32 1xykA5 ILE 182 HD13 -0.15 -0.02 -0.16 -0.04 0.88 0.51 1xykA5 THR 183 H 0.01 0.51 0.04 -0.55 8.28 8.29 1xykA5 THR 183 HA 0.22 0.06 0.62 -0.75 4.39 4.54 1xykA5 THR 183 HB 0.04 0.03 0.23 -0.04 4.32 4.58 1xykA5 THR 183 HG23 0.12 0.01 0.03 -0.04 1.22 1.34 1xykA5 VAL 184 H 0.02 0.67 -0.03 -0.55 8.24 8.35 1xykA5 VAL 184 HA 0.14 0.06 0.26 -0.75 4.13 3.84 1xykA5 VAL 184 HB 0.03 0.09 0.11 -0.04 2.12 2.30 1xykA5 VAL 184 HG13 -0.03 0.01 -0.01 -0.04 0.97 0.91 1xykA5 VAL 184 HG23 0.15 -0.02 0.00 -0.04 0.95 1.04 1xykA5 LYS 185 H -0.03 0.46 -0.27 -0.55 8.42 8.03 1xykA5 LYS 185 HA -0.03 -0.02 0.54 -0.75 4.32 4.05 1xykA5 LYS 185 HB2 -0.10 0.07 0.29 -0.04 1.87 2.09 1xykA5 LYS 185 HB3 -0.08 -0.02 0.08 -0.04 1.79 1.72 1xykA5 LYS 185 HG2 -0.06 -0.07 0.09 -0.04 1.46 1.38 1xykA5 LYS 185 HG3 -0.06 0.04 0.13 -0.04 1.46 1.53 1xykA5 LYS 185 HD2 -0.11 -0.01 -0.04 -0.04 1.69 1.49 1xykA5 LYS 185 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.56 1xykA5 LYS 185 HE2 -0.06 0.09 0.00 -0.04 2.99 2.98 1xykA5 LYS 185 HE3 -0.05 -0.04 -0.08 -0.04 2.99 2.78 1xykA5 GLN 186 H -0.08 0.60 -0.18 -0.55 8.47 8.26 1xykA5 GLN 186 HA -0.09 -0.05 0.50 -0.75 4.36 3.96 1xykA5 GLN 186 HB2 -0.29 0.20 0.23 -0.04 2.15 2.25 1xykA5 GLN 186 HB3 -0.31 -0.03 0.19 -0.04 2.02 1.84 1xykA5 GLN 186 HG2 -0.23 -0.15 0.15 -0.04 2.40 2.12 1xykA5 GLN 186 HG3 -0.23 0.02 0.10 -0.04 2.39 2.25 1xykA5 GLN 186 HE21 -0.44 0.40 -0.08 -0.04 6.97 6.81 1xykA5 GLN 186 HE22 -0.70 -0.05 -0.07 -0.04 7.69 6.83 1xykA5 HIS 187 H 0.15 0.26 -0.89 -0.55 8.41 7.38 1xykA5 HIS 187 HA 0.05 0.11 0.77 -0.75 4.63 4.81 1xykA5 HIS 187 HB2 0.13 0.05 0.09 -0.04 3.26 3.49 1xykA5 HIS 187 HB3 0.19 -0.07 0.02 -0.04 3.20 3.30 1xykA5 HIS 187 HD2 0.07 0.07 -0.20 -0.04 6.97 6.87 1xykA5 HIS 187 HE1 -0.01 0.02 0.03 -0.04 7.75 7.74 1xykA5 THR 188 H 0.16 0.56 0.25 -0.55 8.28 8.70 1xykA5 THR 188 HA 0.29 0.02 0.41 -0.75 4.39 4.35 1xykA5 THR 188 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 1xykA5 THR 188 HG23 -0.25 0.02 0.01 -0.04 1.22 0.95 1xykA5 VAL 189 H 0.01 0.46 0.01 -0.55 8.24 8.17 1xykA5 VAL 189 HA 0.00 0.08 0.36 -0.75 4.13 3.81 1xykA5 VAL 189 HB -0.03 -0.00 0.02 -0.04 2.12 2.07 1xykA5 VAL 189 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 1xykA5 VAL 189 HG23 -0.02 0.05 0.03 -0.04 0.95 0.96 1xykA5 THR 190 H -0.04 0.11 -0.34 -0.55 8.28 7.46 1xykA5 THR 190 HA -0.06 0.05 0.31 -0.75 4.39 3.94 1xykA5 THR 190 HB -0.20 0.03 0.03 -0.04 4.32 4.14 1xykA5 THR 190 HG23 -0.25 0.00 -0.07 -0.04 1.22 0.85 1xykA5 THR 191 H -0.01 0.74 -0.16 -0.55 8.28 8.29 1xykA5 THR 191 HA -0.04 0.03 0.24 -0.75 4.39 3.87 1xykA5 THR 191 HB 0.05 -0.12 -0.08 -0.04 4.32 4.13 1xykA5 THR 191 HG23 -0.10 0.02 0.02 -0.04 1.22 1.11 1xykA5 THR 192 H 0.04 0.51 -0.24 -0.55 8.28 8.04 1xykA5 THR 192 HA 0.03 -0.01 0.45 -0.75 4.39 4.11 1xykA5 THR 192 HB 0.01 0.10 0.13 -0.04 4.32 4.53 1xykA5 THR 192 HG23 0.01 -0.03 0.01 -0.04 1.22 1.17 1xykA5 THR 193 H -0.01 0.39 -0.38 -0.55 8.28 7.73 1xykA5 THR 193 HA -0.01 0.04 0.68 -0.75 4.39 4.35 1xykA5 THR 193 HB -0.02 0.15 0.17 -0.04 4.32 4.58 1xykA5 THR 193 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.04 1xykA5 LYS 194 H -0.02 0.49 0.03 -0.55 8.42 8.36 1xykA5 LYS 194 HA -0.02 0.03 0.35 -0.75 4.32 3.93 1xykA5 LYS 194 HB2 -0.04 -0.03 0.01 -0.04 1.87 1.77 1xykA5 LYS 194 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 1xykA5 LYS 194 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1xykA5 LYS 194 HG3 -0.06 -0.08 -0.06 -0.04 1.46 1.22 1xykA5 LYS 194 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 1xykA5 LYS 194 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 1xykA5 LYS 194 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.87 1xykA5 LYS 194 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1xykA5 GLY 195 H -0.01 0.55 -0.02 -0.55 8.43 8.40 1xykA5 GLY 195 HA2 0.00 -0.03 0.40 -0.51 4.01 3.88 1xykA5 GLY 195 HA3 -0.01 0.12 0.79 -0.51 4.01 4.41 1xykA5 GLU 196 H 0.01 0.28 0.18 -0.55 8.60 8.53 1xykA5 GLU 196 HA -0.02 0.09 0.19 -0.75 4.29 3.80 1xykA5 GLU 196 HB2 -0.04 0.10 -0.08 -0.04 2.09 2.03 1xykA5 GLU 196 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.96 1xykA5 GLU 196 HG2 -0.12 0.07 0.18 -0.04 2.34 2.43 1xykA5 GLU 196 HG3 -0.05 -0.01 0.18 -0.04 2.34 2.41 1xykA5 ASN 197 H -0.04 0.25 0.19 -0.55 8.53 8.38 1xykA5 ASN 197 HA 0.10 0.15 0.61 -0.75 4.76 4.86 1xykA5 ASN 197 HB2 0.02 -0.01 -0.11 -0.04 2.88 2.74 1xykA5 ASN 197 HB3 0.04 -0.03 -0.07 -0.04 2.79 2.69 1xykA5 ASN 197 HD21 0.04 0.40 0.20 -0.04 7.03 7.63 1xykA5 ASN 197 HD22 0.04 -0.03 0.07 -0.04 7.74 7.78 1xykA5 PHE 198 H 0.21 0.29 0.19 -0.55 8.34 8.47 1xykA5 PHE 198 HA 0.05 0.13 0.71 -0.75 4.62 4.75 1xykA5 PHE 198 HB2 0.02 0.01 0.01 -0.04 3.15 3.16 1xykA5 PHE 198 HB3 0.03 -0.03 -0.11 -0.04 3.06 2.90 1xykA5 PHE 198 HD2 0.03 -0.06 -0.15 -0.04 7.28 7.06 1xykA5 PHE 198 HE2 0.04 0.02 -0.10 -0.04 7.38 7.29 1xykA5 PHE 198 HZ 0.09 0.02 -0.13 -0.04 7.32 7.26 1xykA5 THR 199 H 0.18 0.22 0.18 -0.55 8.28 8.31 1xykA5 THR 199 HA 0.10 0.23 0.83 -0.75 4.39 4.79 1xykA5 THR 199 HB 0.07 -0.09 0.06 -0.04 4.32 4.31 1xykA5 THR 199 HG23 0.07 0.05 -0.18 -0.04 1.22 1.12 1xykA5 GLU 200 H 0.05 0.26 0.16 -0.55 8.60 8.52 1xykA5 GLU 200 HA 0.05 0.12 0.40 -0.75 4.29 4.10 1xykA5 GLU 200 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 1xykA5 GLU 200 HB3 0.02 0.08 0.12 -0.04 1.99 2.17 1xykA5 GLU 200 HG2 0.01 -0.11 0.06 -0.04 2.34 2.26 1xykA5 GLU 200 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 1xykA5 THR 201 H 0.03 0.10 -0.11 -0.55 8.28 7.75 1xykA5 THR 201 HA -0.03 0.10 0.43 -0.75 4.39 4.13 1xykA5 THR 201 HB -0.01 -0.06 0.07 -0.04 4.32 4.29 1xykA5 THR 201 HG23 -0.36 0.03 -0.14 -0.04 1.22 0.71 1xykA5 ASP 202 H 0.10 0.05 -0.22 -0.55 8.40 7.79 1xykA5 ASP 202 HA 0.22 0.09 0.34 -0.75 4.63 4.52 1xykA5 ASP 202 HB2 0.20 0.01 0.10 -0.04 2.71 2.98 1xykA5 ASP 202 HB3 0.12 -0.03 0.18 -0.04 2.70 2.93 1xykA5 MET 203 H 0.10 0.54 -0.13 -0.55 8.47 8.44 1xykA5 MET 203 HA 0.10 0.01 0.32 -0.75 4.52 4.19 1xykA5 MET 203 HB2 0.08 0.05 0.15 -0.04 2.15 2.38 1xykA5 MET 203 HB3 0.05 -0.00 -0.00 -0.04 2.03 2.04 1xykA5 MET 203 HG2 0.33 -0.06 0.03 -0.04 2.63 2.89 1xykA5 MET 203 HG3 0.16 -0.03 -0.10 -0.04 2.56 2.55 1xykA5 MET 203 HE3 0.18 -0.01 0.00 -0.04 2.10 2.23 1xykA5 LYS 204 H -0.00 0.43 -0.31 -0.55 8.42 7.98 1xykA5 LYS 204 HA 0.00 0.02 0.49 -0.75 4.32 4.08 1xykA5 LYS 204 HB2 -0.03 0.13 0.24 -0.04 1.87 2.17 1xykA5 LYS 204 HB3 -0.09 -0.01 0.12 -0.04 1.79 1.77 1xykA5 LYS 204 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 1xykA5 LYS 204 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 1xykA5 LYS 204 HD2 0.00 0.00 0.03 -0.04 1.69 1.69 1xykA5 LYS 204 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 1xykA5 LYS 204 HE2 0.01 -0.00 0.01 -0.04 2.99 2.98 1xykA5 LYS 204 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 1xykA5 ILE 205 H -0.15 0.41 -0.03 -0.55 8.25 7.94 1xykA5 ILE 205 HA -0.03 0.02 0.41 -0.75 4.18 3.83 1xykA5 ILE 205 HB -0.66 0.09 0.13 -0.04 1.89 1.41 1xykA5 ILE 205 HG12 -1.04 -0.05 0.01 -0.04 1.49 0.37 1xykA5 ILE 205 HG13 -0.38 0.10 0.11 -0.04 1.21 1.00 1xykA5 ILE 205 HG23 -0.93 -0.00 0.01 -0.04 0.93 -0.04 1xykA5 ILE 205 HD13 -0.36 0.00 0.02 -0.04 0.88 0.51 1xykA5 MET 206 H -0.09 0.69 -0.04 -0.55 8.47 8.49 1xykA5 MET 206 HA -0.07 0.02 0.43 -0.75 4.52 4.15 1xykA5 MET 206 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 1xykA5 MET 206 HB3 0.02 -0.02 -0.05 -0.04 2.03 1.94 1xykA5 MET 206 HG2 0.03 0.01 0.03 -0.04 2.63 2.66 1xykA5 MET 206 HG3 0.06 -0.04 -0.12 -0.04 2.56 2.41 1xykA5 MET 206 HE3 -0.11 -0.01 -0.02 -0.04 2.10 1.91 1xykA5 GLU 207 H -0.01 0.62 -0.12 -0.55 8.60 8.54 1xykA5 GLU 207 HA -0.04 -0.01 0.54 -0.75 4.29 4.02 1xykA5 GLU 207 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 1xykA5 GLU 207 HB3 -0.01 0.19 0.22 -0.04 1.99 2.36 1xykA5 GLU 207 HG2 -0.03 0.04 -0.21 -0.04 2.34 2.11 1xykA5 GLU 207 HG3 -0.05 -0.09 -0.03 -0.04 2.34 2.13 1xykA5 ARG 208 H 0.02 0.43 -0.11 -0.55 8.46 8.25 1xykA5 ARG 208 HA -0.05 -0.03 0.30 -0.75 4.34 3.80 1xykA5 ARG 208 HB2 0.21 0.09 0.21 -0.04 1.90 2.37 1xykA5 ARG 208 HB3 -0.01 0.00 -0.07 -0.04 1.80 1.68 1xykA5 ARG 208 HG2 -0.25 -0.00 -0.01 -0.04 1.67 1.37 1xykA5 ARG 208 HG3 -0.17 -0.03 0.03 -0.04 1.67 1.47 1xykA5 ARG 208 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.11 1xykA5 ARG 208 HD3 0.06 0.15 0.10 -0.04 3.22 3.49 1xykA5 VAL 209 H -0.03 0.66 -0.10 -0.55 8.24 8.22 1xykA5 VAL 209 HA -0.05 0.01 0.47 -0.75 4.13 3.81 1xykA5 VAL 209 HB -0.12 0.04 0.16 -0.04 2.12 2.16 1xykA5 VAL 209 HG13 -0.24 0.02 -0.02 -0.04 0.97 0.69 1xykA5 VAL 209 HG23 0.06 -0.00 0.05 -0.04 0.95 1.01 1xykA5 VAL 210 H -0.11 0.63 0.05 -0.55 8.24 8.26 1xykA5 VAL 210 HA -0.14 0.03 0.39 -0.75 4.13 3.66 1xykA5 VAL 210 HB -0.08 0.14 0.23 -0.04 2.12 2.37 1xykA5 VAL 210 HG13 -0.07 -0.04 -0.00 -0.04 0.97 0.81 1xykA5 VAL 210 HG23 -0.13 0.01 0.08 -0.04 0.95 0.86 1xykA5 GLU 211 H -0.10 0.78 -0.13 -0.55 8.60 8.60 1xykA5 GLU 211 HA -0.19 -0.10 0.39 -0.75 4.29 3.64 1xykA5 GLU 211 HB2 -0.11 -0.04 0.09 -0.04 2.09 1.98 1xykA5 GLU 211 HB3 -0.10 0.16 0.14 -0.04 1.99 2.15 1xykA5 GLU 211 HG2 -0.11 0.04 -0.15 -0.04 2.34 2.07 1xykA5 GLU 211 HG3 -0.20 -0.13 0.02 -0.04 2.34 1.98 1xykA5 GLN 212 H -0.09 0.68 0.00 -0.55 8.47 8.52 1xykA5 GLN 212 HA -0.07 -0.03 0.47 -0.75 4.36 3.97 1xykA5 GLN 212 HB2 -0.06 -0.04 0.12 -0.04 2.15 2.13 1xykA5 GLN 212 HB3 -0.06 0.15 0.19 -0.04 2.02 2.26 1xykA5 GLN 212 HG2 -0.03 0.04 -0.28 -0.04 2.40 2.09 1xykA5 GLN 212 HG3 -0.03 -0.09 0.02 -0.04 2.39 2.25 1xykA5 GLN 212 HE21 0.00 0.02 -0.08 -0.04 6.97 6.87 1xykA5 GLN 212 HE22 0.01 0.01 -0.07 -0.04 7.69 7.59 1xykA5 MET 213 H -0.11 0.70 -0.18 -0.55 8.47 8.33 1xykA5 MET 213 HA -0.07 -0.00 0.34 -0.75 4.52 4.04 1xykA5 MET 213 HB2 -0.13 0.08 0.10 -0.04 2.15 2.16 1xykA5 MET 213 HB3 -0.12 -0.07 -0.15 -0.04 2.03 1.65 1xykA5 MET 213 HG2 -0.07 -0.04 -0.03 -0.04 2.63 2.44 1xykA5 MET 213 HG3 -0.12 0.17 -0.02 -0.04 2.56 2.55 1xykA5 MET 213 HE3 -0.21 0.00 -0.17 -0.04 2.10 1.69 1xykA5 CYS 214 H -0.17 0.73 -0.13 -0.55 8.50 8.38 1xykA5 CYS 214 HA -0.26 -0.04 0.41 -0.75 4.58 3.93 1xykA5 CYS 214 HB2 -0.33 0.15 0.20 -0.04 2.97 2.94 1xykA5 CYS 214 HB3 -0.42 -0.06 0.03 -0.04 2.97 2.48 1xykA5 VAL 215 H -0.20 0.56 -0.05 -0.55 8.24 7.99 1xykA5 VAL 215 HA 0.04 -0.05 0.35 -0.75 4.13 3.72 1xykA5 VAL 215 HB -0.00 0.13 0.14 -0.04 2.12 2.35 1xykA5 VAL 215 HG13 0.15 -0.01 -0.04 -0.04 0.97 1.03 1xykA5 VAL 215 HG23 -0.02 0.04 0.03 -0.04 0.95 0.97 1xykA5 THR 216 H -0.05 0.74 -0.19 -0.55 8.28 8.24 1xykA5 THR 216 HA 0.02 -0.01 0.26 -0.75 4.39 3.92 1xykA5 THR 216 HB -0.03 0.11 0.15 -0.04 4.32 4.51 1xykA5 THR 216 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 1xykA5 GLN 217 H -0.05 0.70 -0.09 -0.55 8.47 8.48 1xykA5 GLN 217 HA 0.01 0.03 0.43 -0.75 4.36 4.07 1xykA5 GLN 217 HB2 -0.08 0.14 0.12 -0.04 2.15 2.29 1xykA5 GLN 217 HB3 -0.11 0.02 0.05 -0.04 2.02 1.95 1xykA5 GLN 217 HG2 -0.02 0.00 0.11 -0.04 2.40 2.46 1xykA5 GLN 217 HG3 -0.06 -0.03 0.10 -0.04 2.39 2.37 1xykA5 GLN 217 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.93 1xykA5 GLN 217 HE22 -0.05 -0.01 -0.05 -0.04 7.69 7.54 1xykA5 TYR 218 H 0.12 0.50 -0.27 -0.55 8.29 8.09 1xykA5 TYR 218 HA -0.05 -0.06 0.50 -0.75 4.56 4.19 1xykA5 TYR 218 HB2 0.08 0.20 0.19 -0.04 3.06 3.49 1xykA5 TYR 218 HB3 0.06 -0.09 0.05 -0.04 2.98 2.96 1xykA5 TYR 218 HD2 -0.05 -0.05 -0.04 -0.04 7.15 6.97 1xykA5 TYR 218 HE2 -0.15 -0.03 -0.01 -0.04 6.85 6.61 1xykA5 GLN 219 H 0.13 0.69 -0.18 -0.55 8.47 8.56 1xykA5 GLN 219 HA 0.08 0.01 0.14 -0.75 4.36 3.84 1xykA5 GLN 219 HB2 0.06 0.09 0.03 -0.04 2.15 2.28 1xykA5 GLN 219 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 1xykA5 GLN 219 HG2 0.11 0.13 -0.07 -0.04 2.40 2.53 1xykA5 GLN 219 HG3 0.06 -0.06 -0.09 -0.04 2.39 2.26 1xykA5 GLN 219 HE21 0.15 -0.17 -0.35 -0.04 6.97 6.56 1xykA5 GLN 219 HE22 0.08 0.60 -0.21 -0.04 7.69 8.12 1xykA5 LYS 220 H 0.06 0.28 -0.52 -0.55 8.42 7.68 1xykA5 LYS 220 HA 0.04 0.05 0.37 -0.75 4.32 4.02 1xykA5 LYS 220 HB2 0.04 0.13 0.18 -0.04 1.87 2.18 1xykA5 LYS 220 HB3 0.04 -0.05 0.01 -0.04 1.79 1.74 1xykA5 LYS 220 HG2 0.02 0.21 -0.07 -0.04 1.46 1.59 1xykA5 LYS 220 HG3 0.02 -0.11 0.01 -0.04 1.46 1.34 1xykA5 LYS 220 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1xykA5 LYS 220 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1xykA5 LYS 220 HE2 0.02 0.07 -0.09 -0.04 2.99 2.95 1xykA5 LYS 220 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.84 1xykA5 GLU 221 H 0.07 0.09 -0.30 -0.55 8.60 7.91 1xykA5 GLU 221 HA 0.09 0.17 0.24 -0.75 4.29 4.04 1xykA5 GLU 221 HB2 0.18 -0.01 0.02 -0.04 2.09 2.24 1xykA5 GLU 221 HB3 0.09 0.22 0.11 -0.04 1.99 2.37 1xykA5 GLU 221 HG2 0.07 -0.06 -0.11 -0.04 2.34 2.19 1xykA5 GLU 221 HG3 0.08 -0.04 0.01 -0.04 2.34 2.35 1xykA5 SER 222 H 0.06 0.14 0.13 -0.55 8.46 8.25 1xykA5 SER 222 HA 0.07 0.06 0.24 -0.75 4.49 4.10 1xykA5 SER 222 HB2 -0.01 0.03 0.21 -0.04 3.95 4.15 1xykA5 SER 222 HB3 -0.09 0.01 0.31 -0.04 3.93 4.12 1xykA5 GLU 223 H 0.03 0.69 0.15 -0.55 8.60 8.93 1xykA5 GLU 223 HA 0.10 0.03 0.48 -0.75 4.29 4.15 1xykA5 GLU 223 HB2 0.11 0.06 -0.10 -0.04 2.09 2.11 1xykA5 GLU 223 HB3 0.07 0.01 0.05 -0.04 1.99 2.07 1xykA5 GLU 223 HG2 -0.21 -0.05 0.00 -0.04 2.34 2.04 1xykA5 GLU 223 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.23 1xykA5 ALA 224 H 0.12 0.30 -0.75 -0.55 8.40 7.52 1xykA5 ALA 224 HA 0.06 0.06 0.33 -0.75 4.34 4.04 1xykA5 ALA 224 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.37 1xykA5 TYR 225 H 0.22 0.21 0.13 -0.55 8.29 8.30 1xykA5 TYR 225 HA -0.00 0.15 0.80 -0.75 4.56 4.76 1xykA5 TYR 225 HB2 0.05 0.10 0.10 -0.04 3.06 3.27 1xykA5 TYR 225 HB3 0.09 -0.03 0.15 -0.04 2.98 3.15 1xykA5 TYR 225 HD2 -0.03 0.00 -0.04 -0.04 7.15 7.04 1xykA5 TYR 225 HE2 -0.02 -0.02 0.00 -0.04 6.85 6.77 1xykA5 TYR 226 H 0.32 0.43 0.34 -0.55 8.29 8.84 1xykA5 TYR 226 HA 0.07 0.11 0.46 -0.75 4.56 4.44 1xykA5 TYR 226 HB2 0.01 0.10 0.16 -0.04 3.06 3.29 1xykA5 TYR 226 HB3 -0.00 -0.07 0.06 -0.04 2.98 2.93 1xykA5 TYR 226 HD2 -0.03 0.01 0.05 -0.04 7.15 7.13 1xykA5 TYR 226 HE2 -0.05 -0.01 0.00 -0.04 6.85 6.75 1xykA5 GLN 227 H 0.09 0.31 -1.00 -0.55 8.47 7.33 1xykA5 GLN 227 HA 0.05 0.07 0.57 -0.75 4.36 4.29 1xykA5 GLN 227 HB2 0.07 0.07 -0.44 -0.04 2.15 1.81 1xykA5 GLN 227 HB3 0.04 -0.08 -0.05 -0.04 2.02 1.88 1xykA5 GLN 227 HG2 0.09 -0.08 -0.47 -0.04 2.40 1.89 1xykA5 GLN 227 HG3 0.05 0.11 -0.09 -0.04 2.39 2.41 1xykA5 GLN 227 HE21 0.02 0.04 -0.02 -0.04 6.97 6.96 1xykA5 GLN 227 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1xykA5 ARG 228 H 0.02 0.04 0.01 -0.55 8.46 7.97 1xykA5 ARG 228 HA 0.00 -0.07 0.36 -0.75 4.34 3.88 1xykA5 ARG 228 HB2 -0.01 0.31 0.07 -0.04 1.90 2.23 1xykA5 ARG 228 HB3 -0.01 -0.08 0.04 -0.04 1.80 1.70 1xykA5 ARG 228 HG2 0.01 -0.07 -0.12 -0.04 1.67 1.45 1xykA5 ARG 228 HG3 0.00 0.07 -0.06 -0.04 1.67 1.65 1xykA5 ARG 228 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 1xykA5 ARG 228 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 1xykA5 GLY 229 H -0.01 0.11 0.06 -0.55 8.43 8.05 1xykA5 GLY 229 HA2 -0.01 0.10 0.23 -0.51 4.01 3.81 1xykA5 GLY 229 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 1xykA5 ALA 230 H -0.02 0.10 -0.18 -0.55 8.40 7.76 1xykA5 ALA 230 HA -0.04 0.18 0.32 -0.75 4.34 4.05 1xykA5 ALA 230 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 1xykA5 SER 231 H -0.03 0.24 -0.20 -0.55 8.46 7.92 1xykA5 SER 231 HA -0.02 0.11 0.15 -0.75 4.49 3.97 1xykA5 SER 231 HB2 -0.02 0.17 0.03 -0.04 3.95 4.08 1xykA5 SER 231 HB3 -0.02 0.01 0.07 -0.04 3.93 3.94