============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 8 0.840 12.730 -3.232 -4.326 -99.200 -91.000 HIS 20 0.900 -5.808 12.965 6.993 -99.200 -91.000 PHE 21 1.000 -8.113 7.835 0.019 -99.200 -91.000 TYR 25 0.840 -17.191 12.354 -0.769 -99.200 -91.000 TYR 29 0.840 -15.920 2.886 -1.424 -99.200 -91.000 TYR 30 0.840 -7.822 4.911 4.806 -99.200 -91.000 TYR 35 0.840 -11.266 -3.719 9.242 -99.200 -91.000 TYR 37 0.840 -6.077 -0.769 2.852 -99.200 -91.000 TYR 42 0.840 8.195 -7.140 0.004 -99.200 -91.000 TYR 43 0.840 13.436 -0.897 4.020 -99.200 -91.000 TYR 49 0.840 18.593 2.321 -5.178 -99.200 -91.000 PHE 55 1.000 11.412 4.389 -1.012 -99.200 -91.000 HIS 57 0.900 4.244 6.448 -8.751 -99.200 -91.000 HIS 67 0.900 -1.830 -7.009 0.112 -99.200 -91.000 PHE 78 1.000 -7.121 -5.752 -6.024 -99.200 -91.000 TYR 98 0.840 12.733 7.918 2.512 -99.200 -91.000 TYR 102 0.840 14.146 11.876 5.677 -99.200 -91.000 TYR 105 0.840 18.809 11.461 1.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyqA8 VAL 121 HA -0.02 -0.02 0.15 -0.75 4.13 3.48 1xyqA8 VAL 121 HB -0.04 -0.02 0.01 -0.04 2.12 2.03 1xyqA8 VAL 121 HG13 -0.02 -0.01 0.06 -0.04 0.97 0.96 1xyqA8 VAL 121 HG23 -0.02 -0.00 0.01 -0.04 0.95 0.90 1xyqA8 VAL 122 H -0.03 0.34 0.14 -0.55 8.24 8.14 1xyqA8 VAL 122 HA -0.05 0.10 0.65 -0.75 4.13 4.08 1xyqA8 VAL 122 HB -0.08 0.06 -0.28 -0.04 2.12 1.78 1xyqA8 VAL 122 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.74 1xyqA8 VAL 122 HG23 -0.11 -0.02 -0.07 -0.04 0.95 0.71 1xyqA8 GLY 123 H -0.04 0.09 -0.09 -0.55 8.43 7.84 1xyqA8 GLY 123 HA2 -0.01 0.18 0.68 -0.51 4.01 4.35 1xyqA8 GLY 123 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 1xyqA8 GLY 124 H -0.01 0.20 0.06 -0.55 8.43 8.14 1xyqA8 GLY 124 HA2 0.01 0.15 0.72 -0.51 4.01 4.38 1xyqA8 GLY 124 HA3 0.02 0.07 0.28 -0.51 4.01 3.86 1xyqA8 LEU 125 H -0.01 0.21 0.06 -0.55 8.37 8.08 1xyqA8 LEU 125 HA -0.04 0.14 0.67 -0.75 4.35 4.37 1xyqA8 LEU 125 HB2 -0.12 -0.10 0.09 -0.04 1.64 1.47 1xyqA8 LEU 125 HB3 -0.33 0.02 -0.01 -0.04 1.64 1.28 1xyqA8 LEU 125 HG -0.65 0.02 -0.01 -0.04 1.64 0.96 1xyqA8 LEU 125 HD13 -0.19 0.01 -0.02 -0.04 0.93 0.68 1xyqA8 LEU 125 HD23 -0.21 0.00 -0.07 -0.04 0.89 0.58 1xyqA8 GLY 126 H 0.16 0.03 -0.18 -0.55 8.43 7.90 1xyqA8 GLY 126 HA2 0.10 0.12 0.22 -0.51 4.01 3.94 1xyqA8 GLY 126 HA3 0.17 0.07 0.47 -0.51 4.01 4.22 1xyqA8 GLY 127 H 0.08 0.13 0.07 -0.55 8.43 8.17 1xyqA8 GLY 127 HA2 0.03 0.23 0.80 -0.51 4.01 4.55 1xyqA8 GLY 127 HA3 -0.03 0.01 0.30 -0.51 4.01 3.78 1xyqA8 TYR 128 H 0.30 -0.08 0.03 -0.55 8.29 7.99 1xyqA8 TYR 128 HA -0.12 0.18 0.31 -0.75 4.56 4.19 1xyqA8 TYR 128 HB2 0.01 -0.07 0.00 -0.04 3.06 2.96 1xyqA8 TYR 128 HB3 0.10 0.08 -0.17 -0.04 2.98 2.95 1xyqA8 TYR 128 HD2 0.05 -0.12 -0.24 -0.04 7.15 6.80 1xyqA8 TYR 128 HE2 0.02 0.08 -0.23 -0.04 6.85 6.67 1xyqA8 MET 129 H -0.19 0.70 0.44 -0.55 8.47 8.87 1xyqA8 MET 129 HA 0.01 0.11 0.77 -0.75 4.52 4.66 1xyqA8 MET 129 HB2 -0.58 -0.02 0.05 -0.04 2.15 1.56 1xyqA8 MET 129 HB3 -0.12 0.09 0.06 -0.04 2.03 2.03 1xyqA8 MET 129 HG2 -0.05 0.02 0.03 -0.04 2.63 2.60 1xyqA8 MET 129 HG3 -0.13 0.08 -0.31 -0.04 2.56 2.16 1xyqA8 MET 129 HE3 -0.16 -0.00 -0.03 -0.04 2.10 1.86 1xyqA8 LEU 130 H -0.02 0.18 0.19 -0.55 8.37 8.17 1xyqA8 LEU 130 HA -0.31 0.13 0.77 -0.75 4.35 4.19 1xyqA8 LEU 130 HB2 -0.22 -0.05 0.07 -0.04 1.64 1.40 1xyqA8 LEU 130 HB3 -0.07 0.04 0.13 -0.04 1.64 1.70 1xyqA8 LEU 130 HG -0.14 0.26 -0.01 -0.04 1.64 1.72 1xyqA8 LEU 130 HD13 -0.80 -0.02 -0.11 -0.04 0.93 -0.05 1xyqA8 LEU 130 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1xyqA8 GLY 131 H 0.02 0.42 0.27 -0.55 8.43 8.60 1xyqA8 GLY 131 HA2 0.14 0.07 0.54 -0.51 4.01 4.24 1xyqA8 GLY 131 HA3 0.03 -0.05 0.30 -0.51 4.01 3.77 1xyqA8 SER 132 H 0.01 0.06 0.09 -0.55 8.46 8.07 1xyqA8 SER 132 HA 0.01 0.14 0.71 -0.75 4.49 4.60 1xyqA8 SER 132 HB2 0.02 -0.01 0.17 -0.04 3.95 4.08 1xyqA8 SER 132 HB3 0.01 -0.02 0.25 -0.04 3.93 4.12 1xyqA8 ALA 133 H 0.00 0.23 0.19 -0.55 8.40 8.28 1xyqA8 ALA 133 HA 0.01 0.17 0.16 -0.75 4.34 3.92 1xyqA8 ALA 133 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1xyqA8 MET 134 H 0.01 0.57 0.29 -0.55 8.47 8.79 1xyqA8 MET 134 HA 0.01 0.11 0.71 -0.75 4.52 4.59 1xyqA8 MET 134 HB2 0.00 -0.10 0.15 -0.04 2.15 2.17 1xyqA8 MET 134 HB3 -0.01 -0.01 -0.19 -0.04 2.03 1.78 1xyqA8 MET 134 HG2 0.01 0.11 -0.05 -0.04 2.63 2.66 1xyqA8 MET 134 HG3 0.01 0.25 -0.10 -0.04 2.56 2.68 1xyqA8 MET 134 HE3 -0.02 0.01 -0.15 -0.04 2.10 1.89 1xyqA8 SER 135 H 0.01 0.08 0.12 -0.55 8.46 8.13 1xyqA8 SER 135 HA 0.03 0.14 0.64 -0.75 4.49 4.55 1xyqA8 SER 135 HB2 0.03 0.10 0.02 -0.04 3.95 4.05 1xyqA8 SER 135 HB3 0.02 0.01 0.07 -0.04 3.93 3.98 1xyqA8 ARG 136 H 0.04 0.07 0.11 -0.55 8.46 8.13 1xyqA8 ARG 136 HA 0.06 0.15 0.48 -0.75 4.34 4.28 1xyqA8 ARG 136 HB2 0.04 -0.08 0.16 -0.04 1.90 1.97 1xyqA8 ARG 136 HB3 0.05 0.05 0.00 -0.04 1.80 1.86 1xyqA8 ARG 136 HG2 0.07 0.06 -0.01 -0.04 1.67 1.75 1xyqA8 ARG 136 HG3 0.07 0.06 -0.01 -0.04 1.67 1.75 1xyqA8 ARG 136 HD2 0.01 -0.04 -0.25 -0.04 3.22 2.90 1xyqA8 ARG 136 HD3 0.07 0.00 -0.04 -0.04 3.22 3.21 1xyqA8 PRO 137 HA 0.02 0.06 0.41 -0.51 4.44 4.42 1xyqA8 PRO 137 HB2 -0.03 -0.02 -0.11 -0.04 2.28 2.08 1xyqA8 PRO 137 HB3 -0.02 -0.00 0.01 -0.04 2.02 1.96 1xyqA8 PRO 137 HG2 -0.03 0.04 0.07 -0.04 2.03 2.08 1xyqA8 PRO 137 HG3 -0.00 0.08 -0.01 -0.04 2.03 2.05 1xyqA8 PRO 137 HD2 0.06 0.03 0.19 -0.04 3.68 3.92 1xyqA8 PRO 137 HD3 0.04 0.26 0.29 -0.04 3.65 4.20 1xyqA8 LEU 138 H -0.00 0.16 0.09 -0.55 8.37 8.06 1xyqA8 LEU 138 HA 0.10 0.13 0.76 -0.75 4.35 4.58 1xyqA8 LEU 138 HB2 0.04 -0.03 0.16 -0.04 1.64 1.76 1xyqA8 LEU 138 HB3 0.06 0.01 0.05 -0.04 1.64 1.71 1xyqA8 LEU 138 HG 0.07 -0.03 -0.00 -0.04 1.64 1.64 1xyqA8 LEU 138 HD13 0.11 0.00 0.01 -0.04 0.93 1.01 1xyqA8 LEU 138 HD23 0.06 0.04 -0.19 -0.04 0.89 0.75 1xyqA8 ILE 139 H -0.03 0.20 0.11 -0.55 8.25 7.98 1xyqA8 ILE 139 HA -0.56 0.19 0.78 -0.75 4.18 3.83 1xyqA8 ILE 139 HB -0.80 -0.00 -0.08 -0.04 1.89 0.96 1xyqA8 ILE 139 HG12 -0.32 0.11 -0.12 -0.04 1.49 1.12 1xyqA8 ILE 139 HG13 -0.21 -0.08 -0.59 -0.04 1.21 0.29 1xyqA8 ILE 139 HG23 -0.68 -0.02 -0.11 -0.04 0.93 0.08 1xyqA8 ILE 139 HD13 -0.19 0.01 -0.29 -0.04 0.88 0.37 1xyqA8 HIS 140 H -0.54 0.35 0.07 -0.55 8.41 7.74 1xyqA8 HIS 140 HA 0.02 0.02 0.37 -0.75 4.63 4.28 1xyqA8 HIS 140 HB2 -0.04 0.03 -0.09 -0.04 3.26 3.12 1xyqA8 HIS 140 HB3 0.01 -0.01 0.05 -0.04 3.20 3.20 1xyqA8 HIS 140 HD2 -0.06 0.00 -0.02 -0.04 6.97 6.84 1xyqA8 HIS 140 HE1 0.01 0.02 -0.18 -0.04 7.75 7.55 1xyqA8 PHE 141 H 0.28 0.10 -0.00 -0.55 8.34 8.17 1xyqA8 PHE 141 HA -0.09 0.19 0.63 -0.75 4.62 4.60 1xyqA8 PHE 141 HB2 -0.09 -0.16 0.14 -0.04 3.15 2.99 1xyqA8 PHE 141 HB3 -0.07 0.04 0.04 -0.04 3.06 3.03 1xyqA8 PHE 141 HD2 -0.11 -0.04 -0.11 -0.04 7.28 6.98 1xyqA8 PHE 141 HE2 -0.43 0.05 -0.17 -0.04 7.38 6.79 1xyqA8 PHE 141 HZ -0.14 0.11 0.02 -0.04 7.32 7.28 1xyqA8 GLY 142 H 0.10 0.04 -0.02 -0.55 8.43 8.00 1xyqA8 GLY 142 HA2 0.02 0.10 0.27 -0.51 4.01 3.89 1xyqA8 GLY 142 HA3 0.02 0.18 0.44 -0.51 4.01 4.14 1xyqA8 SER 143 H -0.06 0.11 0.09 -0.55 8.46 8.06 1xyqA8 SER 143 HA -0.36 0.22 0.77 -0.75 4.49 4.38 1xyqA8 SER 143 HB2 -0.37 -0.04 0.23 -0.04 3.95 3.73 1xyqA8 SER 143 HB3 -1.75 -0.15 0.08 -0.04 3.93 2.07 1xyqA8 ASP 144 H -0.27 0.32 0.20 -0.55 8.40 8.10 1xyqA8 ASP 144 HA -0.03 0.13 0.39 -0.75 4.63 4.37 1xyqA8 ASP 144 HB2 0.07 0.07 -0.02 -0.04 2.71 2.79 1xyqA8 ASP 144 HB3 0.02 0.10 0.12 -0.04 2.70 2.90 1xyqA8 TYR 145 H -1.02 0.02 -0.34 -0.55 8.29 6.40 1xyqA8 TYR 145 HA 0.04 0.23 0.63 -0.75 4.56 4.72 1xyqA8 TYR 145 HB2 -0.01 0.07 0.00 -0.04 3.06 3.08 1xyqA8 TYR 145 HB3 0.01 0.10 0.01 -0.04 2.98 3.06 1xyqA8 TYR 145 HD2 -0.03 0.05 -0.07 -0.04 7.15 7.06 1xyqA8 TYR 145 HE2 -0.02 0.06 0.03 -0.04 6.85 6.88 1xyqA8 GLU 146 H -0.47 0.07 -0.11 -0.55 8.60 7.54 1xyqA8 GLU 146 HA -0.15 0.16 0.67 -0.75 4.29 4.22 1xyqA8 GLU 146 HB2 -0.23 -0.05 0.22 -0.04 2.09 1.99 1xyqA8 GLU 146 HB3 -0.62 0.08 0.07 -0.04 1.99 1.48 1xyqA8 GLU 146 HG2 -0.09 -0.06 0.03 -0.04 2.34 2.18 1xyqA8 GLU 146 HG3 -0.11 0.01 0.06 -0.04 2.34 2.26 1xyqA8 ASP 147 H -0.09 0.50 -0.06 -0.55 8.40 8.21 1xyqA8 ASP 147 HA 0.29 0.03 0.30 -0.75 4.63 4.50 1xyqA8 ASP 147 HB2 0.13 -0.17 0.09 -0.04 2.71 2.72 1xyqA8 ASP 147 HB3 0.07 0.14 0.06 -0.04 2.70 2.93 1xyqA8 ARG 148 H 0.08 -0.00 -0.88 -0.55 8.46 7.10 1xyqA8 ARG 148 HA 0.10 0.15 0.92 -0.75 4.34 4.76 1xyqA8 ARG 148 HB2 0.09 0.06 0.04 -0.04 1.90 2.04 1xyqA8 ARG 148 HB3 0.12 0.03 0.13 -0.04 1.80 2.03 1xyqA8 ARG 148 HG2 0.08 0.01 -0.09 -0.04 1.67 1.63 1xyqA8 ARG 148 HG3 0.04 -0.04 0.11 -0.04 1.67 1.74 1xyqA8 ARG 148 HD2 0.08 -0.01 0.01 -0.04 3.22 3.26 1xyqA8 ARG 148 HD3 0.05 0.01 -0.00 -0.04 3.22 3.24 1xyqA8 TYR 149 H 0.16 0.29 -0.04 -0.55 8.29 8.15 1xyqA8 TYR 149 HA -0.00 0.08 0.48 -0.75 4.56 4.36 1xyqA8 TYR 149 HB2 -0.04 0.11 0.27 -0.04 3.06 3.36 1xyqA8 TYR 149 HB3 -0.13 -0.01 0.08 -0.04 2.98 2.88 1xyqA8 TYR 149 HD2 -0.01 -0.00 -0.00 -0.04 7.15 7.10 1xyqA8 TYR 149 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.79 1xyqA8 TYR 150 H 0.20 0.32 -0.29 -0.55 8.29 7.96 1xyqA8 TYR 150 HA 0.09 0.16 0.72 -0.75 4.56 4.78 1xyqA8 TYR 150 HB2 0.26 0.02 0.03 -0.04 3.06 3.32 1xyqA8 TYR 150 HB3 0.01 0.02 -0.01 -0.04 2.98 2.95 1xyqA8 TYR 150 HD2 0.16 0.05 -0.08 -0.04 7.15 7.25 1xyqA8 TYR 150 HE2 0.05 0.08 -0.02 -0.04 6.85 6.91 1xyqA8 ARG 151 H 0.01 0.11 -0.31 -0.55 8.46 7.71 1xyqA8 ARG 151 HA -0.70 0.11 0.28 -0.75 4.34 3.27 1xyqA8 ARG 151 HB2 -0.14 -0.01 0.13 -0.04 1.90 1.84 1xyqA8 ARG 151 HB3 -0.00 0.23 0.24 -0.04 1.80 2.23 1xyqA8 ARG 151 HG2 -0.01 0.06 0.17 -0.04 1.67 1.84 1xyqA8 ARG 151 HG3 -0.05 -0.01 -0.23 -0.04 1.67 1.33 1xyqA8 ARG 151 HD2 0.07 0.07 0.06 -0.04 3.22 3.37 1xyqA8 ARG 151 HD3 0.04 -0.04 0.03 -0.04 3.22 3.21 1xyqA8 GLU 152 H -0.15 0.33 -0.17 -0.55 8.60 8.06 1xyqA8 GLU 152 HA -0.07 0.08 0.46 -0.75 4.29 4.00 1xyqA8 GLU 152 HB2 -0.12 0.09 0.07 -0.04 2.09 2.09 1xyqA8 GLU 152 HB3 -0.07 0.00 0.04 -0.04 1.99 1.91 1xyqA8 GLU 152 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.27 1xyqA8 GLU 152 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1xyqA8 ASN 153 H -0.35 0.20 -0.61 -0.55 8.53 7.23 1xyqA8 ASN 153 HA -0.41 0.20 0.80 -0.75 4.76 4.60 1xyqA8 ASN 153 HB2 -0.29 0.06 -0.04 -0.04 2.88 2.58 1xyqA8 ASN 153 HB3 -0.27 -0.02 0.11 -0.04 2.79 2.58 1xyqA8 ASN 153 HD21 -0.24 0.09 -0.08 -0.04 7.03 6.75 1xyqA8 ASN 153 HD22 -0.22 -0.01 -0.09 -0.04 7.74 7.37 1xyqA8 MET 154 H -0.80 0.35 -0.16 -0.55 8.47 7.31 1xyqA8 MET 154 HA -0.36 0.09 0.25 -0.75 4.52 3.74 1xyqA8 MET 154 HB2 -0.43 -0.02 0.12 -0.04 2.15 1.78 1xyqA8 MET 154 HB3 -0.14 0.00 0.03 -0.04 2.03 1.88 1xyqA8 MET 154 HG2 -0.55 -0.01 0.03 -0.04 2.63 2.06 1xyqA8 MET 154 HG3 -0.53 0.06 0.24 -0.04 2.56 2.29 1xyqA8 MET 154 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1xyqA8 TYR 155 H -1.48 0.08 -0.28 -0.55 8.29 6.05 1xyqA8 TYR 155 HA -0.04 0.08 0.36 -0.75 4.56 4.20 1xyqA8 TYR 155 HB2 -0.06 0.04 -0.07 -0.04 3.06 2.93 1xyqA8 TYR 155 HB3 -0.04 -0.00 0.08 -0.04 2.98 2.97 1xyqA8 TYR 155 HD2 -0.07 0.02 -0.04 -0.04 7.15 7.02 1xyqA8 TYR 155 HE2 -0.07 0.05 0.05 -0.04 6.85 6.84 1xyqA8 ARG 156 H -0.38 0.48 -0.44 -0.55 8.46 7.57 1xyqA8 ARG 156 HA 0.00 0.06 0.52 -0.75 4.34 4.17 1xyqA8 ARG 156 HB2 -0.37 0.06 0.03 -0.04 1.90 1.58 1xyqA8 ARG 156 HB3 -0.05 -0.06 0.11 -0.04 1.80 1.76 1xyqA8 ARG 156 HG2 -0.12 0.01 0.03 -0.04 1.67 1.56 1xyqA8 ARG 156 HG3 -0.09 -0.06 0.04 -0.04 1.67 1.52 1xyqA8 ARG 156 HD2 0.07 0.05 -0.15 -0.04 3.22 3.16 1xyqA8 ARG 156 HD3 0.13 -0.03 -0.05 -0.04 3.22 3.23 1xyqA8 TYR 157 H -0.25 0.38 -0.22 -0.55 8.29 7.65 1xyqA8 TYR 157 HA -0.12 0.02 0.70 -0.75 4.56 4.41 1xyqA8 TYR 157 HB2 -0.02 0.14 0.12 -0.04 3.06 3.26 1xyqA8 TYR 157 HB3 -0.05 -0.07 0.14 -0.04 2.98 2.97 1xyqA8 TYR 157 HD2 -0.06 0.04 0.05 -0.04 7.15 7.14 1xyqA8 TYR 157 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.70 1xyqA8 PRO 158 HA 0.17 0.16 0.58 -0.51 4.44 4.84 1xyqA8 PRO 158 HB2 0.14 -0.13 0.20 -0.04 2.28 2.46 1xyqA8 PRO 158 HB3 0.38 0.03 0.12 -0.04 2.02 2.51 1xyqA8 PRO 158 HG2 0.06 0.07 -0.00 -0.04 2.03 2.12 1xyqA8 PRO 158 HG3 0.14 -0.02 0.06 -0.04 2.03 2.16 1xyqA8 PRO 158 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 1xyqA8 PRO 158 HD3 -0.36 0.12 0.17 -0.04 3.65 3.54 1xyqA8 ASN 159 H 0.08 0.01 0.19 -0.55 8.53 8.26 1xyqA8 ASN 159 HA 0.05 0.22 0.64 -0.75 4.76 4.91 1xyqA8 ASN 159 HB2 0.03 -0.08 0.18 -0.04 2.88 2.97 1xyqA8 ASN 159 HB3 0.05 0.11 0.03 -0.04 2.79 2.94 1xyqA8 ASN 159 HD21 0.02 0.01 -0.10 -0.04 7.03 6.92 1xyqA8 ASN 159 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1xyqA8 GLN 160 H 0.05 0.06 0.16 -0.55 8.47 8.19 1xyqA8 GLN 160 HA -0.00 0.11 0.62 -0.75 4.36 4.33 1xyqA8 GLN 160 HB2 -0.05 -0.02 -0.06 -0.04 2.15 1.98 1xyqA8 GLN 160 HB3 -0.08 -0.04 0.04 -0.04 2.02 1.90 1xyqA8 GLN 160 HG2 -0.01 0.15 -0.44 -0.04 2.40 2.05 1xyqA8 GLN 160 HG3 0.01 -0.19 -0.40 -0.04 2.39 1.76 1xyqA8 GLN 160 HE21 -0.01 0.52 0.06 -0.04 6.97 7.49 1xyqA8 GLN 160 HE22 -0.01 -0.13 0.03 -0.04 7.69 7.54 1xyqA8 VAL 161 H -0.04 0.22 0.19 -0.55 8.24 8.07 1xyqA8 VAL 161 HA 0.07 0.12 0.62 -0.75 4.13 4.18 1xyqA8 VAL 161 HB 0.09 0.07 -0.04 -0.04 2.12 2.21 1xyqA8 VAL 161 HG13 0.03 0.03 -0.23 -0.04 0.97 0.75 1xyqA8 VAL 161 HG23 0.05 -0.01 -0.38 -0.04 0.95 0.56 1xyqA8 TYR 162 H 0.31 0.19 0.13 -0.55 8.29 8.37 1xyqA8 TYR 162 HA 0.21 0.36 0.92 -0.75 4.56 5.30 1xyqA8 TYR 162 HB2 0.13 0.01 -0.01 -0.04 3.06 3.14 1xyqA8 TYR 162 HB3 0.26 -0.02 -0.12 -0.04 2.98 3.06 1xyqA8 TYR 162 HD2 0.06 -0.05 -0.16 -0.04 7.15 6.97 1xyqA8 TYR 162 HE2 0.03 0.00 -0.06 -0.04 6.85 6.78 1xyqA8 TYR 163 H 0.18 0.68 0.37 -0.55 8.29 8.97 1xyqA8 TYR 163 HA 0.27 0.09 0.79 -0.75 4.56 4.96 1xyqA8 TYR 163 HB2 0.27 0.02 0.00 -0.04 3.06 3.31 1xyqA8 TYR 163 HB3 0.21 -0.02 -0.26 -0.04 2.98 2.88 1xyqA8 TYR 163 HD2 0.00 0.05 -0.20 -0.04 7.15 6.96 1xyqA8 TYR 163 HE2 -0.01 0.01 -0.30 -0.04 6.85 6.51 1xyqA8 ARG 164 H -0.04 0.22 0.14 -0.55 8.46 8.23 1xyqA8 ARG 164 HA -0.45 0.27 0.71 -0.75 4.34 4.11 1xyqA8 ARG 164 HB2 -0.86 0.14 -0.16 -0.04 1.90 0.97 1xyqA8 ARG 164 HB3 -0.68 -0.11 -0.15 -0.04 1.80 0.82 1xyqA8 ARG 164 HG2 -1.55 -0.04 -0.13 -0.04 1.67 -0.09 1xyqA8 ARG 164 HG3 -1.69 -0.08 -0.28 -0.04 1.67 -0.42 1xyqA8 ARG 164 HD2 -0.18 -0.02 -0.05 -0.04 3.22 2.92 1xyqA8 ARG 164 HD3 -0.34 0.06 -0.02 -0.04 3.22 2.87 1xyqA8 PRO 165 HA -0.05 0.06 0.24 -0.51 4.44 4.19 1xyqA8 PRO 165 HB2 0.10 -0.02 -0.01 -0.04 2.28 2.31 1xyqA8 PRO 165 HB3 0.03 0.03 0.12 -0.04 2.02 2.15 1xyqA8 PRO 165 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 1xyqA8 PRO 165 HG3 -0.06 0.09 0.09 -0.04 2.03 2.11 1xyqA8 PRO 165 HD2 -0.28 0.03 0.11 -0.04 3.68 3.51 1xyqA8 PRO 165 HD3 -0.24 0.35 0.19 -0.04 3.65 3.91 1xyqA8 VAL 166 H -0.00 0.15 0.16 -0.55 8.24 8.00 1xyqA8 VAL 166 HA -0.12 0.25 0.65 -0.75 4.13 4.16 1xyqA8 VAL 166 HB -0.23 0.04 0.09 -0.04 2.12 1.97 1xyqA8 VAL 166 HG13 -0.02 0.00 -0.02 -0.04 0.97 0.89 1xyqA8 VAL 166 HG23 0.07 0.01 -0.03 -0.04 0.95 0.95 1xyqA8 ASP 167 H 0.15 0.03 -0.30 -0.55 8.40 7.73 1xyqA8 ASP 167 HA 0.08 0.08 -0.03 -0.75 4.63 4.00 1xyqA8 ASP 167 HB2 0.15 -0.01 0.00 -0.04 2.71 2.82 1xyqA8 ASP 167 HB3 0.05 0.07 -0.01 -0.04 2.70 2.77 1xyqA8 GLN 168 H 0.13 0.13 -0.35 -0.55 8.47 7.84 1xyqA8 GLN 168 HA -0.14 0.15 0.64 -0.75 4.36 4.25 1xyqA8 GLN 168 HB2 -0.29 0.00 -0.26 -0.04 2.15 1.57 1xyqA8 GLN 168 HB3 -1.06 -0.00 -0.05 -0.04 2.02 0.86 1xyqA8 GLN 168 HG2 -0.27 -0.02 0.03 -0.04 2.40 2.11 1xyqA8 GLN 168 HG3 -0.26 -0.01 0.18 -0.04 2.39 2.25 1xyqA8 GLN 168 HE21 -0.09 -0.03 0.07 -0.04 6.97 6.88 1xyqA8 GLN 168 HE22 -0.05 -0.01 0.05 -0.04 7.69 7.64 1xyqA8 TYR 169 H 0.05 0.49 -0.13 -0.55 8.29 8.14 1xyqA8 TYR 169 HA -0.02 0.15 0.64 -0.75 4.56 4.56 1xyqA8 TYR 169 HB2 -0.12 0.01 0.10 -0.04 3.06 3.01 1xyqA8 TYR 169 HB3 -0.05 0.10 0.05 -0.04 2.98 3.04 1xyqA8 TYR 169 HD2 -0.04 -0.08 -0.27 -0.04 7.15 6.72 1xyqA8 TYR 169 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.66 1xyqA8 SER 170 H 0.03 0.18 0.15 -0.55 8.46 8.28 1xyqA8 SER 170 HA -0.01 0.07 0.24 -0.75 4.49 4.04 1xyqA8 SER 170 HB2 0.01 0.04 -0.06 -0.04 3.95 3.90 1xyqA8 SER 170 HB3 0.02 -0.01 0.08 -0.04 3.93 3.97 1xyqA8 ASN 171 H -0.03 0.16 0.17 -0.55 8.53 8.29 1xyqA8 ASN 171 HA -0.00 0.07 0.37 -0.75 4.76 4.44 1xyqA8 ASN 171 HB2 0.00 0.14 0.20 -0.04 2.88 3.18 1xyqA8 ASN 171 HB3 -0.00 -0.15 0.18 -0.04 2.79 2.78 1xyqA8 ASN 171 HD21 0.06 -0.00 0.07 -0.04 7.03 7.12 1xyqA8 ASN 171 HD22 0.06 0.06 0.00 -0.04 7.74 7.81 1xyqA8 GLN 172 H -0.04 0.15 0.15 -0.55 8.47 8.19 1xyqA8 GLN 172 HA -0.04 0.14 0.28 -0.75 4.36 3.99 1xyqA8 GLN 172 HB2 -0.06 -0.01 0.12 -0.04 2.15 2.16 1xyqA8 GLN 172 HB3 -0.08 -0.01 0.02 -0.04 2.02 1.91 1xyqA8 GLN 172 HG2 -0.18 0.00 0.01 -0.04 2.40 2.19 1xyqA8 GLN 172 HG3 -0.04 0.05 0.05 -0.04 2.39 2.41 1xyqA8 GLN 172 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 1xyqA8 GLN 172 HE22 -0.24 -0.04 0.01 -0.04 7.69 7.38 1xyqA8 ASN 173 H -0.05 0.09 -0.05 -0.55 8.53 7.97 1xyqA8 ASN 173 HA -0.15 0.03 0.32 -0.75 4.76 4.21 1xyqA8 ASN 173 HB2 -0.09 0.00 0.11 -0.04 2.88 2.87 1xyqA8 ASN 173 HB3 -0.05 0.05 0.08 -0.04 2.79 2.83 1xyqA8 ASN 173 HD21 -0.25 -0.04 0.05 -0.04 7.03 6.75 1xyqA8 ASN 173 HD22 -0.28 0.04 0.01 -0.04 7.74 7.47 1xyqA8 SER 174 H -0.00 0.24 -0.35 -0.55 8.46 7.80 1xyqA8 SER 174 HA 0.04 0.07 0.46 -0.75 4.49 4.31 1xyqA8 SER 174 HB2 0.05 0.27 0.09 -0.04 3.95 4.32 1xyqA8 SER 174 HB3 0.06 -0.02 0.15 -0.04 3.93 4.08 1xyqA8 PHE 175 H 0.02 0.28 -0.88 -0.55 8.34 7.21 1xyqA8 PHE 175 HA -0.06 0.09 0.58 -0.75 4.62 4.48 1xyqA8 PHE 175 HB2 -0.15 0.17 -0.11 -0.04 3.15 3.02 1xyqA8 PHE 175 HB3 -0.22 0.05 -0.03 -0.04 3.06 2.82 1xyqA8 PHE 175 HD2 -0.36 -0.04 0.02 -0.04 7.28 6.85 1xyqA8 PHE 175 HE2 -0.18 -0.08 -0.00 -0.04 7.38 7.08 1xyqA8 PHE 175 HZ 0.05 0.08 -0.02 -0.04 7.32 7.39 1xyqA8 VAL 176 H -0.31 0.68 0.25 -0.55 8.24 8.31 1xyqA8 VAL 176 HA -0.84 0.04 0.27 -0.75 4.13 2.84 1xyqA8 VAL 176 HB -0.19 0.04 0.06 -0.04 2.12 1.99 1xyqA8 VAL 176 HG13 -0.14 0.01 -0.04 -0.04 0.97 0.75 1xyqA8 VAL 176 HG23 -0.25 0.02 0.05 -0.04 0.95 0.72 1xyqA8 HIS 177 H -0.04 0.28 -0.22 -0.55 8.41 7.88 1xyqA8 HIS 177 HA -0.10 0.04 0.46 -0.75 4.63 4.28 1xyqA8 HIS 177 HB2 -0.06 0.19 0.15 -0.04 3.26 3.51 1xyqA8 HIS 177 HB3 -0.04 0.04 -0.05 -0.04 3.20 3.11 1xyqA8 HIS 177 HD2 -0.08 -0.04 -0.07 -0.04 6.97 6.73 1xyqA8 HIS 177 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.69 1xyqA8 ASP 178 H -0.00 0.31 -0.16 -0.55 8.40 8.00 1xyqA8 ASP 178 HA 0.02 0.08 0.66 -0.75 4.63 4.63 1xyqA8 ASP 178 HB2 0.08 -0.01 0.03 -0.04 2.71 2.78 1xyqA8 ASP 178 HB3 0.14 0.09 0.02 -0.04 2.70 2.90 1xyqA8 CYS 179 H -0.14 0.53 -0.07 -0.55 8.50 8.27 1xyqA8 CYS 179 HA 0.15 0.12 0.37 -0.75 4.58 4.46 1xyqA8 CYS 179 HB2 -0.75 0.00 -0.10 -0.04 2.97 2.08 1xyqA8 CYS 179 HB3 -0.41 0.05 0.13 -0.04 2.97 2.70 1xyqA8 VAL 180 H -0.11 0.66 -0.04 -0.55 8.24 8.20 1xyqA8 VAL 180 HA -0.04 0.03 0.46 -0.75 4.13 3.83 1xyqA8 VAL 180 HB -0.08 -0.05 0.02 -0.04 2.12 1.97 1xyqA8 VAL 180 HG13 -0.09 0.04 -0.11 -0.04 0.97 0.77 1xyqA8 VAL 180 HG23 -0.09 0.03 0.11 -0.04 0.95 0.96 1xyqA8 ASN 181 H -0.08 0.32 -0.15 -0.55 8.53 8.08 1xyqA8 ASN 181 HA -0.07 -0.05 0.28 -0.75 4.76 4.16 1xyqA8 ASN 181 HB2 -0.09 0.05 0.15 -0.04 2.88 2.94 1xyqA8 ASN 181 HB3 -0.06 0.08 0.18 -0.04 2.79 2.95 1xyqA8 ASN 181 HD21 -0.05 0.02 0.01 -0.04 7.03 6.96 1xyqA8 ASN 181 HD22 -0.05 -0.01 -0.03 -0.04 7.74 7.61 1xyqA8 ILE 182 H -0.05 0.74 -0.09 -0.55 8.25 8.30 1xyqA8 ILE 182 HA -0.19 -0.02 0.29 -0.75 4.18 3.51 1xyqA8 ILE 182 HB -0.07 0.15 0.07 -0.04 1.89 2.00 1xyqA8 ILE 182 HG12 -0.14 0.09 0.07 -0.04 1.49 1.47 1xyqA8 ILE 182 HG13 -0.67 -0.08 -0.05 -0.04 1.21 0.38 1xyqA8 ILE 182 HG23 -0.64 -0.04 -0.08 -0.04 0.93 0.14 1xyqA8 ILE 182 HD13 -0.29 -0.02 -0.02 -0.04 0.88 0.52 1xyqA8 THR 183 H 0.02 0.42 -0.49 -0.55 8.28 7.68 1xyqA8 THR 183 HA 0.20 0.07 0.82 -0.75 4.39 4.72 1xyqA8 THR 183 HB 0.08 0.04 0.31 -0.04 4.32 4.71 1xyqA8 THR 183 HG23 0.21 -0.01 0.06 -0.04 1.22 1.44 1xyqA8 VAL 184 H 0.00 0.73 0.22 -0.55 8.24 8.65 1xyqA8 VAL 184 HA 0.02 -0.01 0.25 -0.75 4.13 3.64 1xyqA8 VAL 184 HB -0.05 0.09 0.03 -0.04 2.12 2.15 1xyqA8 VAL 184 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 1xyqA8 VAL 184 HG23 -0.11 -0.01 -0.03 -0.04 0.95 0.76 1xyqA8 LYS 185 H -0.05 0.73 -0.27 -0.55 8.42 8.27 1xyqA8 LYS 185 HA -0.07 -0.04 0.39 -0.75 4.32 3.84 1xyqA8 LYS 185 HB2 -0.08 0.00 0.02 -0.04 1.87 1.77 1xyqA8 LYS 185 HB3 -0.11 0.13 -0.00 -0.04 1.79 1.77 1xyqA8 LYS 185 HG2 -0.10 0.02 -0.18 -0.04 1.46 1.17 1xyqA8 LYS 185 HG3 -0.07 -0.08 -0.00 -0.04 1.46 1.26 1xyqA8 LYS 185 HD2 -0.08 -0.04 -0.05 -0.04 1.69 1.48 1xyqA8 LYS 185 HD3 -0.12 0.03 -0.07 -0.04 1.68 1.47 1xyqA8 LYS 185 HE2 -0.11 0.03 -0.05 -0.04 2.99 2.82 1xyqA8 LYS 185 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.80 1xyqA8 GLN 186 H -0.03 0.70 -0.14 -0.55 8.47 8.45 1xyqA8 GLN 186 HA -0.07 -0.00 0.47 -0.75 4.36 4.00 1xyqA8 GLN 186 HB2 0.03 0.07 0.17 -0.04 2.15 2.38 1xyqA8 GLN 186 HB3 -0.10 -0.03 0.04 -0.04 2.02 1.88 1xyqA8 GLN 186 HG2 -0.09 -0.05 0.09 -0.04 2.40 2.30 1xyqA8 GLN 186 HG3 -0.07 0.22 0.20 -0.04 2.39 2.70 1xyqA8 GLN 186 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 1xyqA8 GLN 186 HE22 0.07 -0.01 0.00 -0.04 7.69 7.72 1xyqA8 HIS 187 H 0.12 0.23 -0.13 -0.55 8.41 8.08 1xyqA8 HIS 187 HA -0.08 0.04 0.43 -0.75 4.63 4.27 1xyqA8 HIS 187 HB2 -0.13 0.06 0.09 -0.04 3.26 3.23 1xyqA8 HIS 187 HB3 -0.17 -0.02 0.14 -0.04 3.20 3.11 1xyqA8 HIS 187 HD2 0.01 0.02 -0.06 -0.04 6.97 6.90 1xyqA8 HIS 187 HE1 0.06 0.11 -0.12 -0.04 7.75 7.77 1xyqA8 THR 188 H -0.10 0.28 -0.80 -0.55 8.28 7.11 1xyqA8 THR 188 HA -0.31 0.13 0.84 -0.75 4.39 4.29 1xyqA8 THR 188 HB -0.15 0.14 0.01 -0.04 4.32 4.28 1xyqA8 THR 188 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.08 1xyqA8 VAL 189 H -0.06 0.56 0.27 -0.55 8.24 8.45 1xyqA8 VAL 189 HA -0.01 0.08 0.70 -0.75 4.13 4.14 1xyqA8 VAL 189 HB -0.05 0.21 0.19 -0.04 2.12 2.42 1xyqA8 VAL 189 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.83 1xyqA8 VAL 189 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.84 1xyqA8 THR 190 H -0.05 0.55 0.29 -0.55 8.28 8.53 1xyqA8 THR 190 HA -0.02 0.06 0.43 -0.75 4.39 4.11 1xyqA8 THR 190 HB -0.07 0.09 0.09 -0.04 4.32 4.40 1xyqA8 THR 190 HG23 -0.04 -0.01 0.04 -0.04 1.22 1.17 1xyqA8 THR 191 H 0.01 0.01 -0.85 -0.55 8.28 6.90 1xyqA8 THR 191 HA 0.08 0.11 0.69 -0.75 4.39 4.52 1xyqA8 THR 191 HB 0.34 0.04 0.06 -0.04 4.32 4.72 1xyqA8 THR 191 HG23 0.11 -0.01 -0.12 -0.04 1.22 1.16 1xyqA8 THR 192 H 0.07 0.48 -0.07 -0.55 8.28 8.21 1xyqA8 THR 192 HA 0.08 -0.07 -0.02 -0.75 4.39 3.63 1xyqA8 THR 192 HB 0.03 0.04 0.30 -0.04 4.32 4.65 1xyqA8 THR 192 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.12 1xyqA8 THR 193 H 0.02 0.62 -0.23 -0.55 8.28 8.14 1xyqA8 THR 193 HA 0.01 0.03 0.37 -0.75 4.39 4.04 1xyqA8 THR 193 HB 0.00 0.08 0.08 -0.04 4.32 4.44 1xyqA8 THR 193 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 1xyqA8 LYS 194 H 0.03 0.33 -0.52 -0.55 8.42 7.70 1xyqA8 LYS 194 HA 0.02 0.12 0.82 -0.75 4.32 4.52 1xyqA8 LYS 194 HB2 0.04 -0.01 0.12 -0.04 1.87 1.98 1xyqA8 LYS 194 HB3 0.02 -0.06 0.09 -0.04 1.79 1.80 1xyqA8 LYS 194 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 1xyqA8 LYS 194 HG3 0.03 0.18 0.04 -0.04 1.46 1.66 1xyqA8 LYS 194 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1xyqA8 LYS 194 HD3 0.03 -0.04 0.04 -0.04 1.68 1.67 1xyqA8 LYS 194 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 1xyqA8 LYS 194 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1xyqA8 GLY 195 H 0.04 0.28 -0.01 -0.55 8.43 8.19 1xyqA8 GLY 195 HA2 0.03 0.06 0.27 -0.51 4.01 3.86 1xyqA8 GLY 195 HA3 0.02 0.14 0.76 -0.51 4.01 4.41 1xyqA8 GLU 196 H 0.06 0.32 -0.07 -0.55 8.60 8.37 1xyqA8 GLU 196 HA 0.00 0.08 0.57 -0.75 4.29 4.18 1xyqA8 GLU 196 HB2 0.15 -0.03 0.12 -0.04 2.09 2.28 1xyqA8 GLU 196 HB3 0.20 0.02 0.07 -0.04 1.99 2.24 1xyqA8 GLU 196 HG2 0.02 0.00 0.02 -0.04 2.34 2.34 1xyqA8 GLU 196 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 1xyqA8 ASN 197 H 0.03 0.46 0.16 -0.55 8.53 8.63 1xyqA8 ASN 197 HA 0.21 0.15 0.78 -0.75 4.76 5.15 1xyqA8 ASN 197 HB2 0.03 0.03 0.08 -0.04 2.88 2.98 1xyqA8 ASN 197 HB3 0.07 -0.03 0.10 -0.04 2.79 2.89 1xyqA8 ASN 197 HD21 0.05 0.20 -0.25 -0.04 7.03 6.98 1xyqA8 ASN 197 HD22 0.04 0.07 -0.02 -0.04 7.74 7.78 1xyqA8 PHE 198 H 0.23 0.19 0.17 -0.55 8.34 8.38 1xyqA8 PHE 198 HA 0.03 0.11 0.75 -0.75 4.62 4.75 1xyqA8 PHE 198 HB2 0.02 0.04 0.06 -0.04 3.15 3.23 1xyqA8 PHE 198 HB3 0.03 -0.07 -0.04 -0.04 3.06 2.94 1xyqA8 PHE 198 HD2 0.04 -0.07 -0.25 -0.04 7.28 6.95 1xyqA8 PHE 198 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.33 1xyqA8 PHE 198 HZ 0.06 0.01 -0.00 -0.04 7.32 7.34 1xyqA8 THR 199 H 0.01 0.01 0.15 -0.55 8.28 7.91 1xyqA8 THR 199 HA 0.02 0.24 0.26 -0.75 4.39 4.16 1xyqA8 THR 199 HB 0.01 -0.09 0.25 -0.04 4.32 4.45 1xyqA8 THR 199 HG23 -0.06 0.08 0.03 -0.04 1.22 1.24 1xyqA8 GLU 200 H 0.03 0.14 0.20 -0.55 8.60 8.42 1xyqA8 GLU 200 HA 0.04 0.25 0.85 -0.75 4.29 4.68 1xyqA8 GLU 200 HB2 0.03 0.05 0.15 -0.04 2.09 2.27 1xyqA8 GLU 200 HB3 0.02 0.08 0.11 -0.04 1.99 2.16 1xyqA8 GLU 200 HG2 0.02 -0.03 0.11 -0.04 2.34 2.39 1xyqA8 GLU 200 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.20 1xyqA8 THR 201 H 0.05 -0.00 0.08 -0.55 8.28 7.86 1xyqA8 THR 201 HA 0.06 0.25 0.76 -0.75 4.39 4.71 1xyqA8 THR 201 HB 0.04 0.02 0.10 -0.04 4.32 4.44 1xyqA8 THR 201 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 1xyqA8 ASP 202 H 0.08 0.02 0.06 -0.55 8.40 8.01 1xyqA8 ASP 202 HA 0.17 0.15 0.33 -0.75 4.63 4.53 1xyqA8 ASP 202 HB2 0.03 -0.02 0.16 -0.04 2.71 2.84 1xyqA8 ASP 202 HB3 0.18 -0.01 0.07 -0.04 2.70 2.91 1xyqA8 VAL 203 H 0.16 0.05 -0.45 -0.55 8.24 7.45 1xyqA8 VAL 203 HA 0.13 0.11 0.29 -0.75 4.13 3.91 1xyqA8 VAL 203 HB 0.03 0.02 -0.07 -0.04 2.12 2.06 1xyqA8 VAL 203 HG13 0.12 0.01 -0.06 -0.04 0.97 0.99 1xyqA8 VAL 203 HG23 0.06 -0.03 -0.21 -0.04 0.95 0.73 1xyqA8 LYS 204 H 0.09 0.15 -0.50 -0.55 8.42 7.61 1xyqA8 LYS 204 HA 0.04 0.01 0.27 -0.75 4.32 3.89 1xyqA8 LYS 204 HB2 0.11 0.13 0.14 -0.04 1.87 2.21 1xyqA8 LYS 204 HB3 0.14 -0.03 0.01 -0.04 1.79 1.88 1xyqA8 LYS 204 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 1xyqA8 LYS 204 HG3 0.05 0.00 0.03 -0.04 1.46 1.50 1xyqA8 LYS 204 HD2 0.06 -0.00 0.11 -0.04 1.69 1.82 1xyqA8 LYS 204 HD3 0.06 -0.05 0.03 -0.04 1.68 1.68 1xyqA8 LYS 204 HE2 0.04 0.20 0.13 -0.04 2.99 3.32 1xyqA8 LYS 204 HE3 0.03 -0.06 0.03 -0.04 2.99 2.96 1xyqA8 MET 205 H 0.17 0.33 -0.33 -0.55 8.47 8.09 1xyqA8 MET 205 HA 0.42 0.00 0.49 -0.75 4.52 4.68 1xyqA8 MET 205 HB2 0.25 0.14 0.16 -0.04 2.15 2.66 1xyqA8 MET 205 HB3 0.34 0.02 0.01 -0.04 2.03 2.36 1xyqA8 MET 205 HG2 0.15 -0.01 -0.02 -0.04 2.63 2.71 1xyqA8 MET 205 HG3 0.19 -0.09 -0.07 -0.04 2.56 2.55 1xyqA8 MET 205 HE3 -0.42 -0.01 -0.09 -0.04 2.10 1.54 1xyqA8 ILE 206 H 0.12 0.56 -0.05 -0.55 8.25 8.33 1xyqA8 ILE 206 HA -0.41 0.08 0.41 -0.75 4.18 3.51 1xyqA8 ILE 206 HB -0.01 0.06 0.13 -0.04 1.89 2.03 1xyqA8 ILE 206 HG12 0.34 0.05 0.00 -0.04 1.49 1.84 1xyqA8 ILE 206 HG13 0.30 0.01 0.06 -0.04 1.21 1.53 1xyqA8 ILE 206 HG23 -0.15 -0.01 0.02 -0.04 0.93 0.75 1xyqA8 ILE 206 HD13 0.16 -0.01 -0.07 -0.04 0.88 0.91 1xyqA8 GLU 207 H -0.03 0.68 -0.09 -0.55 8.60 8.61 1xyqA8 GLU 207 HA -0.09 -0.05 0.33 -0.75 4.29 3.72 1xyqA8 GLU 207 HB2 -0.04 0.08 0.09 -0.04 2.09 2.18 1xyqA8 GLU 207 HB3 -0.06 -0.05 0.00 -0.04 1.99 1.84 1xyqA8 GLU 207 HG2 -0.05 0.01 -0.02 -0.04 2.34 2.24 1xyqA8 GLU 207 HG3 -0.02 -0.06 -0.33 -0.04 2.34 1.90 1xyqA8 ARG 208 H -0.12 0.53 -0.30 -0.55 8.46 8.02 1xyqA8 ARG 208 HA -0.27 -0.02 0.36 -0.75 4.34 3.66 1xyqA8 ARG 208 HB2 -0.27 0.25 0.17 -0.04 1.90 2.00 1xyqA8 ARG 208 HB3 -0.57 -0.03 -0.07 -0.04 1.80 1.08 1xyqA8 ARG 208 HG2 -1.87 -0.09 -0.05 -0.04 1.67 -0.39 1xyqA8 ARG 208 HG3 -0.64 -0.03 0.03 -0.04 1.67 1.00 1xyqA8 ARG 208 HD2 -0.25 -0.08 0.01 -0.04 3.22 2.86 1xyqA8 ARG 208 HD3 -0.26 0.11 0.03 -0.04 3.22 3.06 1xyqA8 VAL 209 H -0.25 0.37 -0.48 -0.55 8.24 7.32 1xyqA8 VAL 209 HA -0.15 0.07 0.60 -0.75 4.13 3.88 1xyqA8 VAL 209 HB -0.61 0.10 0.17 -0.04 2.12 1.74 1xyqA8 VAL 209 HG13 -0.14 0.00 -0.09 -0.04 0.97 0.70 1xyqA8 VAL 209 HG23 -0.07 0.00 -0.01 -0.04 0.95 0.83 1xyqA8 VAL 210 H -0.18 0.70 0.15 -0.55 8.24 8.36 1xyqA8 VAL 210 HA -0.07 0.07 0.38 -0.75 4.13 3.75 1xyqA8 VAL 210 HB -0.09 -0.02 0.09 -0.04 2.12 2.06 1xyqA8 VAL 210 HG13 -0.02 -0.00 0.05 -0.04 0.97 0.96 1xyqA8 VAL 210 HG23 -0.11 0.05 0.04 -0.04 0.95 0.89 1xyqA8 GLU 211 H -0.12 0.72 -0.13 -0.55 8.60 8.53 1xyqA8 GLU 211 HA -0.10 -0.03 0.51 -0.75 4.29 3.91 1xyqA8 GLU 211 HB2 -0.13 0.16 0.09 -0.04 2.09 2.18 1xyqA8 GLU 211 HB3 -0.10 -0.05 -0.05 -0.04 1.99 1.74 1xyqA8 GLU 211 HG2 -0.08 -0.09 0.01 -0.04 2.34 2.14 1xyqA8 GLU 211 HG3 -0.08 0.06 0.03 -0.04 2.34 2.31 1xyqA8 GLN 212 H -0.12 0.41 -0.23 -0.55 8.47 7.98 1xyqA8 GLN 212 HA -0.06 -0.04 0.33 -0.75 4.36 3.84 1xyqA8 GLN 212 HB2 -0.11 0.21 0.24 -0.04 2.15 2.45 1xyqA8 GLN 212 HB3 -0.06 -0.01 -0.02 -0.04 2.02 1.89 1xyqA8 GLN 212 HG2 -0.11 -0.06 0.04 -0.04 2.40 2.23 1xyqA8 GLN 212 HG3 -0.15 0.03 -0.04 -0.04 2.39 2.19 1xyqA8 GLN 212 HE21 -0.04 -0.06 0.05 -0.04 6.97 6.88 1xyqA8 GLN 212 HE22 -0.03 0.00 0.01 -0.04 7.69 7.64 1xyqA8 MET 213 H -0.05 0.72 -0.16 -0.55 8.47 8.43 1xyqA8 MET 213 HA -0.01 0.03 0.41 -0.75 4.52 4.19 1xyqA8 MET 213 HB2 -0.02 0.03 -0.02 -0.04 2.15 2.11 1xyqA8 MET 213 HB3 -0.00 -0.07 -0.20 -0.04 2.03 1.72 1xyqA8 MET 213 HG2 -0.00 -0.02 -0.06 -0.04 2.63 2.50 1xyqA8 MET 213 HG3 -0.02 0.11 -0.05 -0.04 2.56 2.56 1xyqA8 MET 213 HE3 0.02 -0.05 -0.35 -0.04 2.10 1.67 1xyqA8 CYS 214 H -0.03 0.69 -0.17 -0.55 8.50 8.44 1xyqA8 CYS 214 HA 0.06 -0.03 0.29 -0.75 4.58 4.15 1xyqA8 CYS 214 HB2 -0.07 0.06 0.07 -0.04 2.97 2.98 1xyqA8 CYS 214 HB3 -0.10 0.10 0.25 -0.04 2.97 3.17 1xyqA8 ILE 215 H 0.01 0.76 -0.14 -0.55 8.25 8.33 1xyqA8 ILE 215 HA 0.34 -0.04 0.38 -0.75 4.18 4.11 1xyqA8 ILE 215 HB 0.02 0.16 0.15 -0.04 1.89 2.18 1xyqA8 ILE 215 HG12 0.03 -0.10 0.01 -0.04 1.49 1.38 1xyqA8 ILE 215 HG13 -0.02 0.01 0.04 -0.04 1.21 1.21 1xyqA8 ILE 215 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.88 1xyqA8 ILE 215 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.60 1xyqA8 THR 216 H 0.02 0.69 -0.03 -0.55 8.28 8.41 1xyqA8 THR 216 HA -0.01 -0.02 0.40 -0.75 4.39 4.00 1xyqA8 THR 216 HB -0.01 0.08 0.11 -0.04 4.32 4.46 1xyqA8 THR 216 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.16 1xyqA8 GLN 217 H 0.00 0.51 -0.45 -0.55 8.47 7.99 1xyqA8 GLN 217 HA -0.17 0.04 0.60 -0.75 4.36 4.08 1xyqA8 GLN 217 HB2 -0.06 0.07 0.00 -0.04 2.15 2.12 1xyqA8 GLN 217 HB3 -0.04 0.12 0.09 -0.04 2.02 2.16 1xyqA8 GLN 217 HG2 -0.13 0.00 -0.12 -0.04 2.40 2.11 1xyqA8 GLN 217 HG3 -1.21 -0.03 -0.19 -0.04 2.39 0.92 1xyqA8 GLN 217 HE21 -0.77 0.03 -0.04 -0.04 6.97 6.14 1xyqA8 GLN 217 HE22 -0.12 -0.06 0.07 -0.04 7.69 7.53 1xyqA8 TYR 218 H 0.18 0.67 0.09 -0.55 8.29 8.68 1xyqA8 TYR 218 HA -0.21 0.02 0.37 -0.75 4.56 3.98 1xyqA8 TYR 218 HB2 -0.40 -0.01 0.09 -0.04 3.06 2.70 1xyqA8 TYR 218 HB3 0.22 0.21 0.19 -0.04 2.98 3.56 1xyqA8 TYR 218 HD2 -0.20 0.04 0.05 -0.04 7.15 7.01 1xyqA8 TYR 218 HE2 -0.28 0.00 -0.02 -0.04 6.85 6.51 1xyqA8 GLN 219 H -0.11 0.61 -0.29 -0.55 8.47 8.14 1xyqA8 GLN 219 HA -0.22 -0.05 0.40 -0.75 4.36 3.73 1xyqA8 GLN 219 HB2 -0.07 0.25 0.06 -0.04 2.15 2.35 1xyqA8 GLN 219 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.94 1xyqA8 GLN 219 HG2 -0.05 -0.06 0.02 -0.04 2.40 2.27 1xyqA8 GLN 219 HG3 -0.11 0.11 -0.05 -0.04 2.39 2.30 1xyqA8 GLN 219 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.82 1xyqA8 GLN 219 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 1xyqA8 LYS 220 H -0.15 0.50 -0.61 -0.55 8.42 7.60 1xyqA8 LYS 220 HA -0.05 0.06 0.33 -0.75 4.32 3.91 1xyqA8 LYS 220 HB2 -0.15 0.12 0.09 -0.04 1.87 1.89 1xyqA8 LYS 220 HB3 -0.05 -0.05 0.10 -0.04 1.79 1.75 1xyqA8 LYS 220 HG2 -0.11 0.18 0.12 -0.04 1.46 1.61 1xyqA8 LYS 220 HG3 -0.09 -0.06 0.08 -0.04 1.46 1.35 1xyqA8 LYS 220 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 1xyqA8 LYS 220 HD3 -0.05 -0.05 -0.19 -0.04 1.68 1.35 1xyqA8 LYS 220 HE2 -0.04 0.11 0.03 -0.04 2.99 3.04 1xyqA8 LYS 220 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.91 1xyqA8 GLU 221 H -0.12 0.38 -0.24 -0.55 8.60 8.09 1xyqA8 GLU 221 HA 0.01 0.17 0.79 -0.75 4.29 4.51 1xyqA8 GLU 221 HB2 0.05 -0.11 0.07 -0.04 2.09 2.06 1xyqA8 GLU 221 HB3 0.08 0.05 0.00 -0.04 1.99 2.08 1xyqA8 GLU 221 HG2 -0.03 0.03 0.07 -0.04 2.34 2.37 1xyqA8 GLU 221 HG3 0.01 0.09 0.17 -0.04 2.34 2.57 1xyqA8 TYR 222 H -0.20 0.71 0.17 -0.55 8.29 8.43 1xyqA8 TYR 222 HA 0.01 -0.01 0.39 -0.75 4.56 4.21 1xyqA8 TYR 222 HB2 -1.45 0.01 -0.00 -0.04 3.06 1.58 1xyqA8 TYR 222 HB3 -0.48 0.07 0.17 -0.04 2.98 2.71 1xyqA8 TYR 222 HD2 0.04 -0.02 0.00 -0.04 7.15 7.14 1xyqA8 TYR 222 HE2 0.13 -0.01 0.00 -0.04 6.85 6.94 1xyqA8 GLU 223 H -0.06 0.50 -0.26 -0.55 8.60 8.23 1xyqA8 GLU 223 HA -0.30 0.02 0.23 -0.75 4.29 3.48 1xyqA8 GLU 223 HB2 -0.06 0.09 -0.01 -0.04 2.09 2.07 1xyqA8 GLU 223 HB3 -0.08 -0.03 0.01 -0.04 1.99 1.85 1xyqA8 GLU 223 HG2 -0.08 -0.06 0.02 -0.04 2.34 2.18 1xyqA8 GLU 223 HG3 -0.01 0.05 0.07 -0.04 2.34 2.42 1xyqA8 ALA 224 H -0.04 0.22 -0.77 -0.55 8.40 7.26 1xyqA8 ALA 224 HA -0.05 0.10 0.70 -0.75 4.34 4.33 1xyqA8 ALA 224 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1xyqA8 TYR 225 H 0.10 0.26 -0.02 -0.55 8.29 8.07 1xyqA8 TYR 225 HA -0.02 0.02 0.34 -0.75 4.56 4.14 1xyqA8 TYR 225 HB2 0.04 -0.08 0.03 -0.04 3.06 3.00 1xyqA8 TYR 225 HB3 0.01 0.01 0.15 -0.04 2.98 3.10 1xyqA8 TYR 225 HD2 0.05 0.04 0.03 -0.04 7.15 7.23 1xyqA8 TYR 225 HE2 0.22 0.00 -0.02 -0.04 6.85 7.00 1xyqA8 ALA 226 H -0.25 0.60 -0.04 -0.55 8.40 8.17 1xyqA8 ALA 226 HA -0.36 0.07 0.58 -0.75 4.34 3.87 1xyqA8 ALA 226 HB3 -0.93 0.01 -0.15 -0.04 1.41 0.30 1xyqA8 GLN 227 H -0.24 0.14 0.04 -0.55 8.47 7.86 1xyqA8 GLN 227 HA -0.42 0.14 0.59 -0.75 4.36 3.92 1xyqA8 GLN 227 HB2 -0.15 -0.04 0.15 -0.04 2.15 2.07 1xyqA8 GLN 227 HB3 -0.13 -0.00 -0.06 -0.04 2.02 1.79 1xyqA8 GLN 227 HG2 -0.27 -0.03 0.01 -0.04 2.40 2.07 1xyqA8 GLN 227 HG3 -0.24 0.15 0.06 -0.04 2.39 2.32 1xyqA8 GLN 227 HE21 -0.10 0.49 0.15 -0.04 6.97 7.47 1xyqA8 GLN 227 HE22 -0.07 -0.07 0.03 -0.04 7.69 7.55 1xyqA8 ARG 228 H -0.13 -0.04 0.09 -0.55 8.46 7.83 1xyqA8 ARG 228 HA -0.05 0.26 0.87 -0.75 4.34 4.68 1xyqA8 ARG 228 HB2 -0.04 0.04 0.05 -0.04 1.90 1.92 1xyqA8 ARG 228 HB3 -0.06 0.04 -0.19 -0.04 1.80 1.56 1xyqA8 ARG 228 HG2 -0.07 -0.03 0.13 -0.04 1.67 1.66 1xyqA8 ARG 228 HG3 -0.05 -0.13 -0.03 -0.04 1.67 1.43 1xyqA8 ARG 228 HD2 -0.04 0.02 0.00 -0.04 3.22 3.16 1xyqA8 ARG 228 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 1xyqA8 GLY 229 H -0.09 0.06 0.12 -0.55 8.43 7.97 1xyqA8 GLY 229 HA2 -0.08 0.05 0.25 -0.51 4.01 3.72 1xyqA8 GLY 229 HA3 -0.05 0.20 0.73 -0.51 4.01 4.38 1xyqA8 ALA 230 H -0.05 -0.01 -0.18 -0.55 8.40 7.61 1xyqA8 ALA 230 HA -0.03 0.04 0.53 -0.75 4.34 4.12 1xyqA8 ALA 230 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 1xyqA8 SER 231 H -0.03 0.14 0.09 -0.55 8.46 8.10 1xyqA8 SER 231 HA -0.04 0.21 0.56 -0.75 4.49 4.46 1xyqA8 SER 231 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.96 1xyqA8 SER 231 HB3 -0.03 0.03 0.07 -0.04 3.93 3.97