============================================================================= 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 12.826 -3.006 -4.257 -99.200 -91.000 HIS 20 0.900 -5.311 13.085 7.739 -99.200 -91.000 PHE 21 1.000 -8.212 8.032 0.936 -99.200 -91.000 TYR 25 0.840 -17.003 11.865 -1.293 -99.200 -91.000 TYR 29 0.840 -16.041 3.066 -1.286 -99.200 -91.000 TYR 30 0.840 -8.060 4.863 4.801 -99.200 -91.000 TYR 35 0.840 -11.756 -4.691 7.916 -99.200 -91.000 TYR 37 0.840 -5.984 -0.654 3.406 -99.200 -91.000 TYR 42 0.840 8.080 -7.085 -0.386 -99.200 -91.000 TYR 43 0.840 13.392 -0.741 3.928 -99.200 -91.000 TYR 49 0.840 20.755 1.564 -4.197 -99.200 -91.000 PHE 55 1.000 11.793 4.195 -1.227 -99.200 -91.000 HIS 57 0.900 4.531 7.040 -8.069 -99.200 -91.000 HIS 67 0.900 -1.935 -6.492 0.144 -99.200 -91.000 PHE 78 1.000 -7.552 -6.275 -5.581 -99.200 -91.000 TYR 98 0.840 12.546 8.170 2.543 -99.200 -91.000 TYR 102 0.840 14.324 12.939 5.581 -99.200 -91.000 TYR 105 0.840 18.893 10.844 1.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyqA15 VAL 121 HA -0.01 -0.06 0.14 -0.75 4.13 3.44 1xyqA15 VAL 121 HB -0.03 -0.01 0.01 -0.04 2.12 2.05 1xyqA15 VAL 121 HG13 -0.04 0.02 0.07 -0.04 0.97 0.98 1xyqA15 VAL 121 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.92 1xyqA15 VAL 122 H -0.03 0.18 0.12 -0.55 8.24 7.95 1xyqA15 VAL 122 HA -0.06 0.12 0.38 -0.75 4.13 3.81 1xyqA15 VAL 122 HB -0.01 0.16 -0.15 -0.04 2.12 2.07 1xyqA15 VAL 122 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 1xyqA15 VAL 122 HG23 -0.02 -0.03 0.04 -0.04 0.95 0.90 1xyqA15 GLY 123 H -0.05 0.09 -0.04 -0.55 8.43 7.88 1xyqA15 GLY 123 HA2 -0.04 0.12 0.26 -0.51 4.01 3.84 1xyqA15 GLY 123 HA3 -0.07 0.04 0.49 -0.51 4.01 3.97 1xyqA15 GLY 124 H -0.07 0.19 0.02 -0.55 8.43 8.02 1xyqA15 GLY 124 HA2 -0.01 0.14 0.61 -0.51 4.01 4.24 1xyqA15 GLY 124 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 1xyqA15 LEU 125 H -0.05 0.06 0.02 -0.55 8.37 7.86 1xyqA15 LEU 125 HA -0.14 0.10 0.26 -0.75 4.35 3.82 1xyqA15 LEU 125 HB2 -0.02 0.01 0.13 -0.04 1.64 1.71 1xyqA15 LEU 125 HB3 0.06 -0.06 0.02 -0.04 1.64 1.61 1xyqA15 LEU 125 HG -0.28 0.10 -0.04 -0.04 1.64 1.38 1xyqA15 LEU 125 HD13 -0.93 0.02 -0.06 -0.04 0.93 -0.09 1xyqA15 LEU 125 HD23 -0.16 -0.04 -0.05 -0.04 0.89 0.60 1xyqA15 GLY 126 H 0.09 0.14 -0.07 -0.55 8.43 8.04 1xyqA15 GLY 126 HA2 0.07 0.06 0.26 -0.51 4.01 3.89 1xyqA15 GLY 126 HA3 0.09 0.19 0.79 -0.51 4.01 4.57 1xyqA15 GLY 127 H -0.00 0.19 -0.03 -0.55 8.43 8.04 1xyqA15 GLY 127 HA2 -0.09 0.21 0.78 -0.51 4.01 4.41 1xyqA15 GLY 127 HA3 -0.31 0.01 0.25 -0.51 4.01 3.45 1xyqA15 TYR 128 H 0.25 -0.06 -0.02 -0.55 8.29 7.91 1xyqA15 TYR 128 HA -0.17 0.24 0.39 -0.75 4.56 4.27 1xyqA15 TYR 128 HB2 0.00 -0.08 -0.00 -0.04 3.06 2.94 1xyqA15 TYR 128 HB3 0.10 0.09 -0.08 -0.04 2.98 3.04 1xyqA15 TYR 128 HD2 0.05 -0.13 -0.24 -0.04 7.15 6.79 1xyqA15 TYR 128 HE2 0.05 0.16 -0.16 -0.04 6.85 6.86 1xyqA15 MET 129 H -0.17 0.66 0.47 -0.55 8.47 8.88 1xyqA15 MET 129 HA 0.03 0.13 0.59 -0.75 4.52 4.52 1xyqA15 MET 129 HB2 -0.39 0.01 0.02 -0.04 2.15 1.76 1xyqA15 MET 129 HB3 -0.05 0.00 0.03 -0.04 2.03 1.97 1xyqA15 MET 129 HG2 -0.03 0.01 0.10 -0.04 2.63 2.67 1xyqA15 MET 129 HG3 -0.09 0.11 -0.30 -0.04 2.56 2.24 1xyqA15 MET 129 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1xyqA15 LEU 130 H 0.00 0.32 0.13 -0.55 8.37 8.27 1xyqA15 LEU 130 HA -0.11 0.18 0.72 -0.75 4.35 4.39 1xyqA15 LEU 130 HB2 -0.48 -0.01 -0.12 -0.04 1.64 0.99 1xyqA15 LEU 130 HB3 -0.11 0.04 0.11 -0.04 1.64 1.64 1xyqA15 LEU 130 HG -0.16 0.03 -0.27 -0.04 1.64 1.20 1xyqA15 LEU 130 HD13 -0.82 0.01 -0.28 -0.04 0.93 -0.20 1xyqA15 LEU 130 HD23 -0.15 0.01 -0.09 -0.04 0.89 0.62 1xyqA15 GLY 131 H 0.06 0.20 0.07 -0.55 8.43 8.21 1xyqA15 GLY 131 HA2 0.10 0.11 0.30 -0.51 4.01 4.00 1xyqA15 GLY 131 HA3 0.06 -0.04 0.38 -0.51 4.01 3.90 1xyqA15 SER 132 H 0.00 0.04 0.16 -0.55 8.46 8.12 1xyqA15 SER 132 HA 0.00 0.20 0.81 -0.75 4.49 4.76 1xyqA15 SER 132 HB2 0.01 0.01 -0.10 -0.04 3.95 3.82 1xyqA15 SER 132 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 1xyqA15 ALA 133 H -0.00 0.22 0.26 -0.55 8.40 8.33 1xyqA15 ALA 133 HA 0.01 0.03 0.10 -0.75 4.34 3.73 1xyqA15 ALA 133 HB3 0.01 0.04 -0.06 -0.04 1.41 1.36 1xyqA15 MET 134 H 0.02 0.45 0.30 -0.55 8.47 8.69 1xyqA15 MET 134 HA 0.01 -0.00 -0.09 -0.75 4.52 3.68 1xyqA15 MET 134 HB2 0.00 -0.12 0.19 -0.04 2.15 2.19 1xyqA15 MET 134 HB3 -0.01 0.12 0.42 -0.04 2.03 2.52 1xyqA15 MET 134 HG2 0.01 0.09 -0.02 -0.04 2.63 2.66 1xyqA15 MET 134 HG3 0.01 0.23 -0.13 -0.04 2.56 2.63 1xyqA15 MET 134 HE3 -0.03 0.01 -0.09 -0.04 2.10 1.95 1xyqA15 SER 135 H 0.01 0.08 0.10 -0.55 8.46 8.11 1xyqA15 SER 135 HA 0.03 0.07 0.50 -0.75 4.49 4.33 1xyqA15 SER 135 HB2 0.02 0.13 -0.02 -0.04 3.95 4.04 1xyqA15 SER 135 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 1xyqA15 ARG 136 H 0.03 0.05 0.15 -0.55 8.46 8.14 1xyqA15 ARG 136 HA 0.08 0.13 0.41 -0.75 4.34 4.20 1xyqA15 ARG 136 HB2 0.03 -0.09 0.11 -0.04 1.90 1.90 1xyqA15 ARG 136 HB3 0.09 0.10 0.04 -0.04 1.80 2.00 1xyqA15 ARG 136 HG2 0.03 -0.03 0.02 -0.04 1.67 1.64 1xyqA15 ARG 136 HG3 0.13 0.12 0.06 -0.04 1.67 1.94 1xyqA15 ARG 136 HD2 0.03 -0.14 0.13 -0.04 3.22 3.20 1xyqA15 ARG 136 HD3 0.00 -0.04 0.00 -0.04 3.22 3.14 1xyqA15 PRO 137 HA 0.03 0.11 0.52 -0.51 4.44 4.59 1xyqA15 PRO 137 HB2 -0.02 -0.03 -0.07 -0.04 2.28 2.12 1xyqA15 PRO 137 HB3 -0.00 0.06 0.04 -0.04 2.02 2.07 1xyqA15 PRO 137 HG2 0.04 -0.05 -0.03 -0.04 2.03 1.95 1xyqA15 PRO 137 HG3 -0.03 0.08 0.14 -0.04 2.03 2.17 1xyqA15 PRO 137 HD2 0.10 0.06 0.21 -0.04 3.68 4.02 1xyqA15 PRO 137 HD3 0.03 0.23 0.20 -0.04 3.65 4.07 1xyqA15 LEU 138 H 0.02 0.19 0.05 -0.55 8.37 8.09 1xyqA15 LEU 138 HA 0.11 0.13 0.80 -0.75 4.35 4.63 1xyqA15 LEU 138 HB2 0.05 -0.02 0.16 -0.04 1.64 1.78 1xyqA15 LEU 138 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 1xyqA15 LEU 138 HG 0.05 -0.02 -0.01 -0.04 1.64 1.62 1xyqA15 LEU 138 HD13 0.05 0.00 0.02 -0.04 0.93 0.96 1xyqA15 LEU 138 HD23 0.04 0.05 -0.26 -0.04 0.89 0.68 1xyqA15 ILE 139 H 0.02 0.18 0.05 -0.55 8.25 7.94 1xyqA15 ILE 139 HA -0.37 0.17 0.59 -0.75 4.18 3.82 1xyqA15 ILE 139 HB -0.65 0.03 0.01 -0.04 1.89 1.25 1xyqA15 ILE 139 HG12 -0.34 0.05 -0.12 -0.04 1.49 1.05 1xyqA15 ILE 139 HG13 -0.19 -0.03 -0.36 -0.04 1.21 0.59 1xyqA15 ILE 139 HG23 -0.98 -0.02 -0.08 -0.04 0.93 -0.20 1xyqA15 ILE 139 HD13 -0.22 0.04 -0.20 -0.04 0.88 0.46 1xyqA15 HIS 140 H -0.29 0.21 -0.04 -0.55 8.41 7.75 1xyqA15 HIS 140 HA 0.02 0.14 0.80 -0.75 4.63 4.84 1xyqA15 HIS 140 HB2 -0.06 0.03 0.15 -0.04 3.26 3.34 1xyqA15 HIS 140 HB3 -0.02 -0.01 0.08 -0.04 3.20 3.21 1xyqA15 HIS 140 HD2 -0.07 -0.04 -0.03 -0.04 6.97 6.79 1xyqA15 HIS 140 HE1 0.02 -0.00 -0.11 -0.04 7.75 7.61 1xyqA15 PHE 141 H 0.10 0.23 -0.11 -0.55 8.34 8.00 1xyqA15 PHE 141 HA -0.11 0.10 0.25 -0.75 4.62 4.11 1xyqA15 PHE 141 HB2 -0.12 -0.10 -0.02 -0.04 3.15 2.87 1xyqA15 PHE 141 HB3 -0.12 0.03 -0.07 -0.04 3.06 2.85 1xyqA15 PHE 141 HD2 -0.19 0.01 -0.08 -0.04 7.28 6.98 1xyqA15 PHE 141 HE2 -0.97 0.05 -0.06 -0.04 7.38 6.36 1xyqA15 PHE 141 HZ -0.35 0.08 0.02 -0.04 7.32 7.03 1xyqA15 GLY 142 H 0.07 -0.02 -0.42 -0.55 8.43 7.51 1xyqA15 GLY 142 HA2 0.01 0.07 0.25 -0.51 4.01 3.83 1xyqA15 GLY 142 HA3 0.01 0.21 0.74 -0.51 4.01 4.46 1xyqA15 SER 143 H -0.05 0.05 -0.03 -0.55 8.46 7.89 1xyqA15 SER 143 HA -0.14 0.21 0.58 -0.75 4.49 4.38 1xyqA15 SER 143 HB2 -0.33 0.12 -0.32 -0.04 3.95 3.38 1xyqA15 SER 143 HB3 -1.29 -0.25 -0.03 -0.04 3.93 2.32 1xyqA15 ASP 144 H -0.09 0.30 0.12 -0.55 8.40 8.19 1xyqA15 ASP 144 HA -0.00 0.11 0.23 -0.75 4.63 4.21 1xyqA15 ASP 144 HB2 0.04 0.06 0.11 -0.04 2.71 2.88 1xyqA15 ASP 144 HB3 0.10 0.00 0.09 -0.04 2.70 2.86 1xyqA15 TYR 145 H -0.48 0.01 -0.47 -0.55 8.29 6.79 1xyqA15 TYR 145 HA 0.04 0.21 0.64 -0.75 4.56 4.69 1xyqA15 TYR 145 HB2 -0.00 0.06 0.01 -0.04 3.06 3.09 1xyqA15 TYR 145 HB3 0.01 0.07 0.03 -0.04 2.98 3.05 1xyqA15 TYR 145 HD2 -0.05 0.02 -0.06 -0.04 7.15 7.02 1xyqA15 TYR 145 HE2 -0.03 0.05 -0.01 -0.04 6.85 6.82 1xyqA15 GLU 146 H -0.63 0.12 -0.08 -0.55 8.60 7.46 1xyqA15 GLU 146 HA -0.21 0.10 0.43 -0.75 4.29 3.86 1xyqA15 GLU 146 HB2 -0.24 0.00 0.13 -0.04 2.09 1.94 1xyqA15 GLU 146 HB3 -0.45 0.05 0.01 -0.04 1.99 1.55 1xyqA15 GLU 146 HG2 -0.47 -0.07 0.02 -0.04 2.34 1.77 1xyqA15 GLU 146 HG3 -0.31 0.04 -0.06 -0.04 2.34 1.97 1xyqA15 ASP 147 H -0.13 0.52 -0.11 -0.55 8.40 8.13 1xyqA15 ASP 147 HA 0.17 0.03 0.24 -0.75 4.63 4.32 1xyqA15 ASP 147 HB2 0.04 0.01 -0.04 -0.04 2.71 2.68 1xyqA15 ASP 147 HB3 0.08 0.14 -0.14 -0.04 2.70 2.74 1xyqA15 ARG 148 H 0.03 0.07 -0.78 -0.55 8.46 7.23 1xyqA15 ARG 148 HA 0.04 0.14 0.85 -0.75 4.34 4.62 1xyqA15 ARG 148 HB2 0.09 0.07 0.16 -0.04 1.90 2.18 1xyqA15 ARG 148 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 1xyqA15 ARG 148 HG2 0.04 -0.01 0.03 -0.04 1.67 1.68 1xyqA15 ARG 148 HG3 0.05 0.06 -0.02 -0.04 1.67 1.72 1xyqA15 ARG 148 HD2 0.05 -0.04 0.01 -0.04 3.22 3.20 1xyqA15 ARG 148 HD3 0.07 -0.01 0.03 -0.04 3.22 3.27 1xyqA15 TYR 149 H 0.12 0.46 0.02 -0.55 8.29 8.34 1xyqA15 TYR 149 HA -0.01 0.05 0.33 -0.75 4.56 4.18 1xyqA15 TYR 149 HB2 -0.04 0.12 0.19 -0.04 3.06 3.28 1xyqA15 TYR 149 HB3 -0.12 -0.01 0.11 -0.04 2.98 2.92 1xyqA15 TYR 149 HD2 0.00 0.00 -0.05 -0.04 7.15 7.07 1xyqA15 TYR 149 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 1xyqA15 TYR 150 H 0.10 0.36 -0.15 -0.55 8.29 8.05 1xyqA15 TYR 150 HA 0.04 0.10 0.46 -0.75 4.56 4.40 1xyqA15 TYR 150 HB2 0.21 0.01 0.04 -0.04 3.06 3.28 1xyqA15 TYR 150 HB3 -0.22 0.01 0.08 -0.04 2.98 2.81 1xyqA15 TYR 150 HD2 0.15 0.02 -0.07 -0.04 7.15 7.20 1xyqA15 TYR 150 HE2 0.11 0.07 0.01 -0.04 6.85 7.01 1xyqA15 ARG 151 H -0.02 0.12 -0.56 -0.55 8.46 7.45 1xyqA15 ARG 151 HA -0.58 0.04 0.33 -0.75 4.34 3.38 1xyqA15 ARG 151 HB2 -0.20 -0.02 0.15 -0.04 1.90 1.79 1xyqA15 ARG 151 HB3 -0.09 0.16 0.25 -0.04 1.80 2.08 1xyqA15 ARG 151 HG2 -0.08 0.15 0.12 -0.04 1.67 1.83 1xyqA15 ARG 151 HG3 -0.11 -0.03 -0.16 -0.04 1.67 1.34 1xyqA15 ARG 151 HD2 0.00 0.01 0.13 -0.04 3.22 3.32 1xyqA15 ARG 151 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.18 1xyqA15 GLU 152 H -0.16 0.52 -0.20 -0.55 8.60 8.21 1xyqA15 GLU 152 HA -0.12 0.02 0.36 -0.75 4.29 3.80 1xyqA15 GLU 152 HB2 -0.22 0.18 0.11 -0.04 2.09 2.11 1xyqA15 GLU 152 HB3 -0.14 -0.04 0.10 -0.04 1.99 1.87 1xyqA15 GLU 152 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.26 1xyqA15 GLU 152 HG3 -0.08 0.01 0.04 -0.04 2.34 2.27 1xyqA15 ASN 153 H -0.31 0.38 -0.71 -0.55 8.53 7.34 1xyqA15 ASN 153 HA -0.18 0.13 0.76 -0.75 4.76 4.72 1xyqA15 ASN 153 HB2 -0.11 -0.05 0.15 -0.04 2.88 2.83 1xyqA15 ASN 153 HB3 -0.09 0.03 -0.12 -0.04 2.79 2.57 1xyqA15 ASN 153 HD21 -0.20 -0.04 -0.09 -0.04 7.03 6.66 1xyqA15 ASN 153 HD22 -0.06 0.08 0.01 -0.04 7.74 7.73 1xyqA15 MET 154 H -0.74 0.47 0.03 -0.55 8.47 7.69 1xyqA15 MET 154 HA -0.85 0.04 0.25 -0.75 4.52 3.21 1xyqA15 MET 154 HB2 -0.55 0.00 0.17 -0.04 2.15 1.73 1xyqA15 MET 154 HB3 -0.29 -0.00 0.04 -0.04 2.03 1.73 1xyqA15 MET 154 HG2 -0.44 -0.03 0.03 -0.04 2.63 2.14 1xyqA15 MET 154 HG3 -0.55 0.11 0.22 -0.04 2.56 2.31 1xyqA15 MET 154 HE3 -0.09 -0.01 0.00 -0.04 2.10 1.96 1xyqA15 TYR 155 H -1.53 0.09 -0.24 -0.55 8.29 6.07 1xyqA15 TYR 155 HA -0.10 0.09 0.40 -0.75 4.56 4.19 1xyqA15 TYR 155 HB2 -0.07 0.03 0.00 -0.04 3.06 2.98 1xyqA15 TYR 155 HB3 -0.07 -0.02 0.09 -0.04 2.98 2.94 1xyqA15 TYR 155 HD2 -0.10 0.03 -0.07 -0.04 7.15 6.96 1xyqA15 TYR 155 HE2 -0.10 0.03 0.05 -0.04 6.85 6.79 1xyqA15 ARG 156 H -0.34 0.52 -0.33 -0.55 8.46 7.75 1xyqA15 ARG 156 HA 0.10 0.04 0.59 -0.75 4.34 4.32 1xyqA15 ARG 156 HB2 -0.14 0.04 0.04 -0.04 1.90 1.80 1xyqA15 ARG 156 HB3 0.16 -0.06 0.08 -0.04 1.80 1.93 1xyqA15 ARG 156 HG2 -0.00 0.08 0.10 -0.04 1.67 1.81 1xyqA15 ARG 156 HG3 0.03 -0.08 0.05 -0.04 1.67 1.63 1xyqA15 ARG 156 HD2 0.10 0.02 0.03 -0.04 3.22 3.33 1xyqA15 ARG 156 HD3 0.16 -0.03 -0.11 -0.04 3.22 3.19 1xyqA15 TYR 157 H -0.36 0.34 -0.17 -0.55 8.29 7.54 1xyqA15 TYR 157 HA -0.06 -0.00 0.37 -0.75 4.56 4.11 1xyqA15 TYR 157 HB2 0.00 0.10 0.11 -0.04 3.06 3.23 1xyqA15 TYR 157 HB3 -0.03 -0.04 0.11 -0.04 2.98 2.99 1xyqA15 TYR 157 HD2 0.01 0.01 -0.02 -0.04 7.15 7.10 1xyqA15 TYR 157 HE2 0.04 -0.07 -0.08 -0.04 6.85 6.70 1xyqA15 PRO 158 HA 0.19 0.14 0.58 -0.51 4.44 4.85 1xyqA15 PRO 158 HB2 0.13 -0.16 0.16 -0.04 2.28 2.37 1xyqA15 PRO 158 HB3 0.40 0.04 0.14 -0.04 2.02 2.56 1xyqA15 PRO 158 HG2 0.03 0.04 -0.12 -0.04 2.03 1.94 1xyqA15 PRO 158 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 1xyqA15 PRO 158 HD2 -0.03 0.03 0.15 -0.04 3.68 3.79 1xyqA15 PRO 158 HD3 -0.56 0.12 0.19 -0.04 3.65 3.36 1xyqA15 ASN 159 H 0.08 0.00 0.21 -0.55 8.53 8.28 1xyqA15 ASN 159 HA 0.05 0.34 0.82 -0.75 4.76 5.22 1xyqA15 ASN 159 HB2 0.04 0.01 0.16 -0.04 2.88 3.06 1xyqA15 ASN 159 HB3 0.03 -0.22 0.14 -0.04 2.79 2.70 1xyqA15 ASN 159 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 1xyqA15 ASN 159 HD22 0.03 -0.04 -0.09 -0.04 7.74 7.59 1xyqA15 GLN 160 H 0.05 -0.01 0.11 -0.55 8.47 8.07 1xyqA15 GLN 160 HA 0.00 0.12 0.67 -0.75 4.36 4.40 1xyqA15 GLN 160 HB2 -0.03 0.03 -0.11 -0.04 2.15 1.99 1xyqA15 GLN 160 HB3 -0.07 -0.05 -0.12 -0.04 2.02 1.74 1xyqA15 GLN 160 HG2 -0.01 -0.15 -0.74 -0.04 2.40 1.46 1xyqA15 GLN 160 HG3 0.01 -0.07 -0.23 -0.04 2.39 2.05 1xyqA15 GLN 160 HE21 -0.00 -0.08 -0.07 -0.04 6.97 6.78 1xyqA15 GLN 160 HE22 -0.02 0.03 -0.10 -0.04 7.69 7.56 1xyqA15 VAL 161 H -0.01 0.18 0.13 -0.55 8.24 8.00 1xyqA15 VAL 161 HA 0.10 0.12 0.69 -0.75 4.13 4.29 1xyqA15 VAL 161 HB 0.12 0.12 -0.00 -0.04 2.12 2.32 1xyqA15 VAL 161 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 1xyqA15 VAL 161 HG23 0.04 -0.01 -0.27 -0.04 0.95 0.67 1xyqA15 TYR 162 H 0.39 0.16 0.16 -0.55 8.29 8.45 1xyqA15 TYR 162 HA 0.23 0.34 0.99 -0.75 4.56 5.37 1xyqA15 TYR 162 HB2 0.20 -0.03 0.02 -0.04 3.06 3.20 1xyqA15 TYR 162 HB3 0.31 -0.00 -0.00 -0.04 2.98 3.25 1xyqA15 TYR 162 HD2 0.08 -0.03 -0.12 -0.04 7.15 7.04 1xyqA15 TYR 162 HE2 0.04 0.03 -0.09 -0.04 6.85 6.79 1xyqA15 TYR 163 H 0.24 0.60 0.38 -0.55 8.29 8.96 1xyqA15 TYR 163 HA 0.28 0.06 0.58 -0.75 4.56 4.72 1xyqA15 TYR 163 HB2 0.14 0.02 0.05 -0.04 3.06 3.23 1xyqA15 TYR 163 HB3 0.21 0.04 -0.30 -0.04 2.98 2.89 1xyqA15 TYR 163 HD2 -0.05 0.10 -0.16 -0.04 7.15 7.00 1xyqA15 TYR 163 HE2 -0.03 -0.05 -0.19 -0.04 6.85 6.53 1xyqA15 ARG 164 H -0.34 0.19 0.13 -0.55 8.46 7.88 1xyqA15 ARG 164 HA -0.60 0.33 0.73 -0.75 4.34 4.04 1xyqA15 ARG 164 HB2 -0.66 0.20 -0.05 -0.04 1.90 1.34 1xyqA15 ARG 164 HB3 -0.71 -0.13 -0.17 -0.04 1.80 0.75 1xyqA15 ARG 164 HG2 -1.17 -0.01 -0.10 -0.04 1.67 0.35 1xyqA15 ARG 164 HG3 -2.00 -0.11 -0.27 -0.04 1.67 -0.76 1xyqA15 ARG 164 HD2 -0.15 -0.02 -0.04 -0.04 3.22 2.97 1xyqA15 ARG 164 HD3 -0.30 -0.05 0.03 -0.04 3.22 2.86 1xyqA15 PRO 165 HA -0.11 0.11 0.47 -0.51 4.44 4.40 1xyqA15 PRO 165 HB2 0.04 -0.14 0.05 -0.04 2.28 2.20 1xyqA15 PRO 165 HB3 -0.07 0.10 0.11 -0.04 2.02 2.11 1xyqA15 PRO 165 HG2 -0.54 -0.03 -0.01 -0.04 2.03 1.41 1xyqA15 PRO 165 HG3 -0.17 0.10 0.07 -0.04 2.03 1.98 1xyqA15 PRO 165 HD2 -0.60 -0.00 0.17 -0.04 3.68 3.21 1xyqA15 PRO 165 HD3 -0.37 0.34 0.21 -0.04 3.65 3.79 1xyqA15 VAL 166 H 0.05 0.15 0.11 -0.55 8.24 8.00 1xyqA15 VAL 166 HA 0.01 0.23 0.51 -0.75 4.13 4.12 1xyqA15 VAL 166 HB -0.17 -0.00 -0.03 -0.04 2.12 1.87 1xyqA15 VAL 166 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.76 1xyqA15 VAL 166 HG23 0.11 0.01 -0.12 -0.04 0.95 0.91 1xyqA15 ASP 167 H 0.26 0.04 -0.12 -0.55 8.40 8.03 1xyqA15 ASP 167 HA 0.15 0.10 0.25 -0.75 4.63 4.37 1xyqA15 ASP 167 HB2 0.16 0.01 0.07 -0.04 2.71 2.92 1xyqA15 ASP 167 HB3 0.20 -0.08 0.02 -0.04 2.70 2.81 1xyqA15 GLN 168 H -0.24 0.11 -0.33 -0.55 8.47 7.47 1xyqA15 GLN 168 HA -0.08 0.12 0.75 -0.75 4.36 4.39 1xyqA15 GLN 168 HB2 -0.14 0.10 -0.39 -0.04 2.15 1.68 1xyqA15 GLN 168 HB3 -0.42 -0.00 0.03 -0.04 2.02 1.58 1xyqA15 GLN 168 HG2 -0.13 0.01 0.01 -0.04 2.40 2.25 1xyqA15 GLN 168 HG3 -0.20 -0.01 0.07 -0.04 2.39 2.21 1xyqA15 GLN 168 HE21 -0.08 -0.02 -0.06 -0.04 6.97 6.78 1xyqA15 GLN 168 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.63 1xyqA15 TYR 169 H 0.06 0.23 -0.10 -0.55 8.29 7.93 1xyqA15 TYR 169 HA 0.01 0.20 0.70 -0.75 4.56 4.71 1xyqA15 TYR 169 HB2 -0.05 0.02 -0.14 -0.04 3.06 2.85 1xyqA15 TYR 169 HB3 -0.05 0.07 0.08 -0.04 2.98 3.03 1xyqA15 TYR 169 HD2 -0.02 -0.09 -0.28 -0.04 7.15 6.72 1xyqA15 TYR 169 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.71 1xyqA15 SER 170 H 0.05 0.09 -0.01 -0.55 8.46 8.04 1xyqA15 SER 170 HA 0.05 -0.00 0.25 -0.75 4.49 4.03 1xyqA15 SER 170 HB2 0.09 -0.01 -0.33 -0.04 3.95 3.66 1xyqA15 SER 170 HB3 0.09 0.27 0.16 -0.04 3.93 4.42 1xyqA15 ASN 171 H 0.09 -0.03 -0.11 -0.55 8.53 7.93 1xyqA15 ASN 171 HA 0.10 0.13 0.24 -0.75 4.76 4.47 1xyqA15 ASN 171 HB2 0.04 0.05 0.04 -0.04 2.88 2.97 1xyqA15 ASN 171 HB3 0.05 -0.07 0.18 -0.04 2.79 2.91 1xyqA15 ASN 171 HD21 0.09 0.03 0.03 -0.04 7.03 7.14 1xyqA15 ASN 171 HD22 0.06 0.05 -0.01 -0.04 7.74 7.79 1xyqA15 GLN 172 H -0.01 0.12 0.13 -0.55 8.47 8.17 1xyqA15 GLN 172 HA 0.04 0.19 0.68 -0.75 4.36 4.52 1xyqA15 GLN 172 HB2 -0.18 0.05 0.11 -0.04 2.15 2.09 1xyqA15 GLN 172 HB3 -0.12 -0.02 0.05 -0.04 2.02 1.89 1xyqA15 GLN 172 HG2 -0.34 -0.09 -0.01 -0.04 2.40 1.92 1xyqA15 GLN 172 HG3 -0.95 0.05 0.06 -0.04 2.39 1.52 1xyqA15 GLN 172 HE21 -0.50 -0.02 0.01 -0.04 6.97 6.42 1xyqA15 GLN 172 HE22 -0.16 0.03 -0.00 -0.04 7.69 7.52 1xyqA15 ASN 173 H -0.01 0.06 -0.02 -0.55 8.53 8.01 1xyqA15 ASN 173 HA -0.05 0.06 0.17 -0.75 4.76 4.18 1xyqA15 ASN 173 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.95 1xyqA15 ASN 173 HB3 -0.01 0.07 0.12 -0.04 2.79 2.94 1xyqA15 ASN 173 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.93 1xyqA15 ASN 173 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 1xyqA15 SER 174 H 0.03 0.37 0.01 -0.55 8.46 8.33 1xyqA15 SER 174 HA 0.04 0.00 0.60 -0.75 4.49 4.38 1xyqA15 SER 174 HB2 0.05 0.19 0.23 -0.04 3.95 4.37 1xyqA15 SER 174 HB3 0.06 0.01 0.22 -0.04 3.93 4.18 1xyqA15 PHE 175 H 0.02 0.20 -1.11 -0.55 8.34 6.90 1xyqA15 PHE 175 HA -0.01 0.11 0.49 -0.75 4.62 4.46 1xyqA15 PHE 175 HB2 -0.05 0.14 0.06 -0.04 3.15 3.25 1xyqA15 PHE 175 HB3 -0.10 0.13 -0.02 -0.04 3.06 3.02 1xyqA15 PHE 175 HD2 -0.23 -0.04 0.04 -0.04 7.28 7.01 1xyqA15 PHE 175 HE2 -0.31 -0.03 0.03 -0.04 7.38 7.03 1xyqA15 PHE 175 HZ 0.07 0.08 -0.03 -0.04 7.32 7.40 1xyqA15 VAL 176 H -0.48 0.74 0.27 -0.55 8.24 8.23 1xyqA15 VAL 176 HA -1.00 0.05 0.31 -0.75 4.13 2.73 1xyqA15 VAL 176 HB -0.29 0.04 0.18 -0.04 2.12 2.01 1xyqA15 VAL 176 HG13 -0.31 -0.00 -0.01 -0.04 0.97 0.60 1xyqA15 VAL 176 HG23 -0.62 0.03 0.06 -0.04 0.95 0.38 1xyqA15 HIS 177 H -0.04 0.38 -0.11 -0.55 8.41 8.09 1xyqA15 HIS 177 HA -0.11 0.06 0.47 -0.75 4.63 4.30 1xyqA15 HIS 177 HB2 -0.07 0.12 0.12 -0.04 3.26 3.39 1xyqA15 HIS 177 HB3 -0.05 0.03 -0.04 -0.04 3.20 3.10 1xyqA15 HIS 177 HD2 -0.10 0.01 0.01 -0.04 6.97 6.85 1xyqA15 HIS 177 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.66 1xyqA15 ASP 178 H 0.01 0.23 -0.28 -0.55 8.40 7.82 1xyqA15 ASP 178 HA 0.05 0.05 0.63 -0.75 4.63 4.61 1xyqA15 ASP 178 HB2 0.14 0.13 0.01 -0.04 2.71 2.95 1xyqA15 ASP 178 HB3 0.23 -0.00 -0.07 -0.04 2.70 2.82 1xyqA15 CYS 179 H -0.11 0.50 -0.18 -0.55 8.50 8.17 1xyqA15 CYS 179 HA 0.21 0.05 0.34 -0.75 4.58 4.42 1xyqA15 CYS 179 HB2 -0.46 0.04 -0.04 -0.04 2.97 2.47 1xyqA15 CYS 179 HB3 -0.37 0.08 0.18 -0.04 2.97 2.82 1xyqA15 VAL 180 H -0.17 0.61 -0.04 -0.55 8.24 8.09 1xyqA15 VAL 180 HA -0.07 0.06 0.46 -0.75 4.13 3.83 1xyqA15 VAL 180 HB -0.14 -0.05 0.02 -0.04 2.12 1.91 1xyqA15 VAL 180 HG13 -0.21 0.05 -0.14 -0.04 0.97 0.63 1xyqA15 VAL 180 HG23 -0.29 0.03 0.11 -0.04 0.95 0.76 1xyqA15 ASN 181 H -0.07 0.34 -0.15 -0.55 8.53 8.10 1xyqA15 ASN 181 HA -0.03 -0.04 0.34 -0.75 4.76 4.27 1xyqA15 ASN 181 HB2 -0.00 0.05 0.16 -0.04 2.88 3.05 1xyqA15 ASN 181 HB3 -0.00 0.09 0.21 -0.04 2.79 3.05 1xyqA15 ASN 181 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1xyqA15 ASN 181 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.65 1xyqA15 ILE 182 H -0.00 0.78 -0.14 -0.55 8.25 8.34 1xyqA15 ILE 182 HA -0.12 -0.02 0.25 -0.75 4.18 3.54 1xyqA15 ILE 182 HB 0.04 0.14 0.12 -0.04 1.89 2.14 1xyqA15 ILE 182 HG12 -0.05 0.13 0.06 -0.04 1.49 1.59 1xyqA15 ILE 182 HG13 -0.34 -0.05 -0.06 -0.04 1.21 0.72 1xyqA15 ILE 182 HG23 -0.44 -0.03 -0.10 -0.04 0.93 0.32 1xyqA15 ILE 182 HD13 -0.25 -0.02 -0.04 -0.04 0.88 0.52 1xyqA15 THR 183 H 0.05 0.45 -0.30 -0.55 8.28 7.93 1xyqA15 THR 183 HA 0.18 0.09 0.67 -0.75 4.39 4.57 1xyqA15 THR 183 HB 0.08 0.05 0.17 -0.04 4.32 4.58 1xyqA15 THR 183 HG23 0.22 0.02 0.11 -0.04 1.22 1.53 1xyqA15 VAL 184 H 0.01 0.78 0.12 -0.55 8.24 8.60 1xyqA15 VAL 184 HA 0.02 0.04 0.44 -0.75 4.13 3.88 1xyqA15 VAL 184 HB -0.03 0.09 -0.00 -0.04 2.12 2.14 1xyqA15 VAL 184 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 1xyqA15 VAL 184 HG23 0.00 -0.03 -0.01 -0.04 0.95 0.87 1xyqA15 LYS 185 H -0.02 0.76 -0.13 -0.55 8.42 8.48 1xyqA15 LYS 185 HA -0.06 -0.03 0.33 -0.75 4.32 3.80 1xyqA15 LYS 185 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 1xyqA15 LYS 185 HB3 -0.07 0.15 0.06 -0.04 1.79 1.88 1xyqA15 LYS 185 HG2 -0.06 -0.08 0.03 -0.04 1.46 1.31 1xyqA15 LYS 185 HG3 -0.06 -0.02 -0.03 -0.04 1.46 1.31 1xyqA15 LYS 185 HD2 -0.10 0.07 -0.08 -0.04 1.69 1.54 1xyqA15 LYS 185 HD3 -0.08 -0.03 -0.19 -0.04 1.68 1.34 1xyqA15 LYS 185 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.82 1xyqA15 LYS 185 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.81 1xyqA15 GLN 186 H 0.01 0.33 -0.38 -0.55 8.47 7.88 1xyqA15 GLN 186 HA -0.05 -0.02 0.54 -0.75 4.36 4.07 1xyqA15 GLN 186 HB2 0.11 0.17 0.25 -0.04 2.15 2.64 1xyqA15 GLN 186 HB3 0.07 -0.01 -0.00 -0.04 2.02 2.04 1xyqA15 GLN 186 HG2 -0.11 -0.04 0.05 -0.04 2.40 2.26 1xyqA15 GLN 186 HG3 -0.09 0.01 0.06 -0.04 2.39 2.33 1xyqA15 GLN 186 HE21 0.19 0.00 -0.01 -0.04 6.97 7.11 1xyqA15 GLN 186 HE22 0.09 0.00 -0.01 -0.04 7.69 7.73 1xyqA15 HIS 187 H 0.19 0.45 -0.11 -0.55 8.41 8.40 1xyqA15 HIS 187 HA -0.01 0.06 0.56 -0.75 4.63 4.49 1xyqA15 HIS 187 HB2 -0.02 0.07 0.22 -0.04 3.26 3.49 1xyqA15 HIS 187 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.13 1xyqA15 HIS 187 HD2 0.07 0.12 0.07 -0.04 6.97 7.19 1xyqA15 HIS 187 HE1 0.13 0.20 -0.02 -0.04 7.75 8.01 1xyqA15 THR 188 H -0.10 0.54 -0.20 -0.55 8.28 7.97 1xyqA15 THR 188 HA -0.69 0.04 0.34 -0.75 4.39 3.32 1xyqA15 THR 188 HB -0.18 0.18 0.09 -0.04 4.32 4.37 1xyqA15 THR 188 HG23 -0.10 0.00 -0.07 -0.04 1.22 1.01 1xyqA15 VAL 189 H -0.10 0.72 0.05 -0.55 8.24 8.35 1xyqA15 VAL 189 HA -0.07 -0.05 0.53 -0.75 4.13 3.79 1xyqA15 VAL 189 HB -0.05 -0.03 0.05 -0.04 2.12 2.06 1xyqA15 VAL 189 HG13 -0.06 0.02 0.02 -0.04 0.97 0.90 1xyqA15 VAL 189 HG23 -0.06 0.03 0.10 -0.04 0.95 0.97 1xyqA15 THR 190 H -0.09 0.49 -0.10 -0.55 8.28 8.04 1xyqA15 THR 190 HA -0.04 -0.01 0.35 -0.75 4.39 3.93 1xyqA15 THR 190 HB -0.12 0.19 0.16 -0.04 4.32 4.51 1xyqA15 THR 190 HG23 -0.06 -0.03 0.02 -0.04 1.22 1.12 1xyqA15 THR 191 H -0.08 0.21 -0.68 -0.55 8.28 7.17 1xyqA15 THR 191 HA 0.05 0.09 0.85 -0.75 4.39 4.63 1xyqA15 THR 191 HB 0.29 -0.02 0.12 -0.04 4.32 4.67 1xyqA15 THR 191 HG23 0.16 0.01 -0.07 -0.04 1.22 1.28 1xyqA15 THR 192 H -0.06 0.74 0.25 -0.55 8.28 8.67 1xyqA15 THR 192 HA 0.05 -0.10 -0.12 -0.75 4.39 3.47 1xyqA15 THR 192 HB -0.05 0.06 0.07 -0.04 4.32 4.36 1xyqA15 THR 192 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.07 1xyqA15 THR 193 H -0.02 0.58 -0.03 -0.55 8.28 8.26 1xyqA15 THR 193 HA -0.01 0.00 0.46 -0.75 4.39 4.10 1xyqA15 THR 193 HB -0.02 0.06 0.11 -0.04 4.32 4.43 1xyqA15 THR 193 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1xyqA15 LYS 194 H 0.01 0.26 -0.44 -0.55 8.42 7.70 1xyqA15 LYS 194 HA 0.01 0.03 0.46 -0.75 4.32 4.07 1xyqA15 LYS 194 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 1xyqA15 LYS 194 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 1xyqA15 LYS 194 HG2 0.01 -0.07 0.01 -0.04 1.46 1.36 1xyqA15 LYS 194 HG3 0.01 0.12 0.03 -0.04 1.46 1.59 1xyqA15 LYS 194 HD2 0.01 0.19 0.17 -0.04 1.69 2.03 1xyqA15 LYS 194 HD3 0.03 -0.08 0.12 -0.04 1.68 1.70 1xyqA15 LYS 194 HE2 0.01 -0.05 0.04 -0.04 2.99 2.96 1xyqA15 LYS 194 HE3 0.01 -0.02 0.04 -0.04 2.99 2.97 1xyqA15 GLY 195 H 0.03 0.26 -0.13 -0.55 8.43 8.04 1xyqA15 GLY 195 HA2 0.03 0.08 0.24 -0.51 4.01 3.85 1xyqA15 GLY 195 HA3 0.03 0.11 0.72 -0.51 4.01 4.36 1xyqA15 GLU 196 H 0.07 0.42 -0.06 -0.55 8.60 8.48 1xyqA15 GLU 196 HA 0.09 0.06 0.55 -0.75 4.29 4.23 1xyqA15 GLU 196 HB2 0.13 0.01 0.15 -0.04 2.09 2.34 1xyqA15 GLU 196 HB3 0.22 0.01 0.08 -0.04 1.99 2.26 1xyqA15 GLU 196 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 1xyqA15 GLU 196 HG3 0.06 0.01 0.00 -0.04 2.34 2.38 1xyqA15 ASN 197 H 0.10 0.44 0.18 -0.55 8.53 8.71 1xyqA15 ASN 197 HA 0.18 0.08 0.54 -0.75 4.76 4.80 1xyqA15 ASN 197 HB2 0.10 -0.05 0.10 -0.04 2.88 2.99 1xyqA15 ASN 197 HB3 0.08 0.11 0.08 -0.04 2.79 3.02 1xyqA15 ASN 197 HD21 0.07 -0.02 0.11 -0.04 7.03 7.15 1xyqA15 ASN 197 HD22 0.04 -0.04 -0.04 -0.04 7.74 7.65 1xyqA15 PHE 198 H 0.25 0.22 0.16 -0.55 8.34 8.41 1xyqA15 PHE 198 HA 0.04 0.09 0.78 -0.75 4.62 4.79 1xyqA15 PHE 198 HB2 0.04 0.00 0.04 -0.04 3.15 3.19 1xyqA15 PHE 198 HB3 0.05 -0.03 -0.11 -0.04 3.06 2.93 1xyqA15 PHE 198 HD2 0.06 -0.03 -0.46 -0.04 7.28 6.81 1xyqA15 PHE 198 HE2 0.09 0.04 -0.09 -0.04 7.38 7.37 1xyqA15 PHE 198 HZ 0.09 0.06 -0.06 -0.04 7.32 7.36 1xyqA15 THR 199 H 0.05 0.09 0.15 -0.55 8.28 8.02 1xyqA15 THR 199 HA 0.07 0.21 0.40 -0.75 4.39 4.32 1xyqA15 THR 199 HB 0.04 -0.09 0.21 -0.04 4.32 4.44 1xyqA15 THR 199 HG23 0.02 0.06 0.02 -0.04 1.22 1.28 1xyqA15 GLU 200 H 0.05 0.20 0.17 -0.55 8.60 8.47 1xyqA15 GLU 200 HA 0.06 0.17 0.54 -0.75 4.29 4.31 1xyqA15 GLU 200 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 1xyqA15 GLU 200 HB3 0.04 0.07 0.13 -0.04 1.99 2.19 1xyqA15 GLU 200 HG2 0.03 -0.02 0.11 -0.04 2.34 2.42 1xyqA15 GLU 200 HG3 0.03 -0.02 -0.09 -0.04 2.34 2.22 1xyqA15 THR 201 H 0.05 0.04 -0.17 -0.55 8.28 7.65 1xyqA15 THR 201 HA 0.06 0.18 0.53 -0.75 4.39 4.41 1xyqA15 THR 201 HB 0.05 0.01 0.04 -0.04 4.32 4.38 1xyqA15 THR 201 HG23 0.01 0.02 -0.05 -0.04 1.22 1.17 1xyqA15 ASP 202 H 0.09 0.04 -0.12 -0.55 8.40 7.86 1xyqA15 ASP 202 HA 0.14 0.11 0.26 -0.75 4.63 4.38 1xyqA15 ASP 202 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.71 1xyqA15 ASP 202 HB3 0.09 0.05 0.04 -0.04 2.70 2.84 1xyqA15 VAL 203 H 0.17 0.19 -0.42 -0.55 8.24 7.64 1xyqA15 VAL 203 HA 0.18 0.11 0.47 -0.75 4.13 4.14 1xyqA15 VAL 203 HB 0.07 -0.01 -0.01 -0.04 2.12 2.13 1xyqA15 VAL 203 HG13 0.16 0.04 -0.05 -0.04 0.97 1.08 1xyqA15 VAL 203 HG23 0.08 0.01 0.01 -0.04 0.95 1.01 1xyqA15 LYS 204 H 0.09 0.27 -0.31 -0.55 8.42 7.92 1xyqA15 LYS 204 HA 0.03 -0.01 0.24 -0.75 4.32 3.82 1xyqA15 LYS 204 HB2 0.07 0.19 0.26 -0.04 1.87 2.35 1xyqA15 LYS 204 HB3 0.10 0.01 0.01 -0.04 1.79 1.87 1xyqA15 LYS 204 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 1xyqA15 LYS 204 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 1xyqA15 LYS 204 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 1xyqA15 LYS 204 HD3 0.03 -0.02 0.01 -0.04 1.68 1.67 1xyqA15 LYS 204 HE2 0.03 -0.04 0.01 -0.04 2.99 2.94 1xyqA15 LYS 204 HE3 0.04 0.12 0.09 -0.04 2.99 3.20 1xyqA15 MET 205 H 0.13 0.48 -0.35 -0.55 8.47 8.18 1xyqA15 MET 205 HA 0.24 -0.01 0.47 -0.75 4.52 4.46 1xyqA15 MET 205 HB2 0.23 0.16 0.11 -0.04 2.15 2.61 1xyqA15 MET 205 HB3 0.32 -0.01 0.01 -0.04 2.03 2.31 1xyqA15 MET 205 HG2 0.14 -0.06 -0.03 -0.04 2.63 2.65 1xyqA15 MET 205 HG3 0.18 -0.00 -0.13 -0.04 2.56 2.56 1xyqA15 MET 205 HE3 -0.31 -0.00 0.00 -0.04 2.10 1.75 1xyqA15 ILE 206 H 0.10 0.48 -0.06 -0.55 8.25 8.22 1xyqA15 ILE 206 HA -0.37 0.05 0.54 -0.75 4.18 3.64 1xyqA15 ILE 206 HB 0.07 0.08 0.20 -0.04 1.89 2.20 1xyqA15 ILE 206 HG12 0.37 0.02 -0.01 -0.04 1.49 1.82 1xyqA15 ILE 206 HG13 0.29 0.05 0.10 -0.04 1.21 1.60 1xyqA15 ILE 206 HG23 -0.12 -0.01 0.01 -0.04 0.93 0.77 1xyqA15 ILE 206 HD13 0.41 -0.02 -0.06 -0.04 0.88 1.17 1xyqA15 GLU 207 H -0.02 0.54 -0.22 -0.55 8.60 8.35 1xyqA15 GLU 207 HA -0.10 0.01 0.24 -0.75 4.29 3.69 1xyqA15 GLU 207 HB2 -0.04 0.03 -0.01 -0.04 2.09 2.03 1xyqA15 GLU 207 HB3 -0.09 -0.04 -0.01 -0.04 1.99 1.80 1xyqA15 GLU 207 HG2 -0.05 -0.02 -0.12 -0.04 2.34 2.11 1xyqA15 GLU 207 HG3 -0.00 0.09 -0.21 -0.04 2.34 2.17 1xyqA15 ARG 208 H -0.09 0.60 -0.17 -0.55 8.46 8.25 1xyqA15 ARG 208 HA -0.21 -0.01 0.50 -0.75 4.34 3.86 1xyqA15 ARG 208 HB2 -0.11 0.21 0.23 -0.04 1.90 2.19 1xyqA15 ARG 208 HB3 -0.37 -0.02 -0.03 -0.04 1.80 1.33 1xyqA15 ARG 208 HG2 -1.16 -0.08 0.00 -0.04 1.67 0.39 1xyqA15 ARG 208 HG3 -0.47 -0.06 0.05 -0.04 1.67 1.15 1xyqA15 ARG 208 HD2 -0.12 0.06 0.05 -0.04 3.22 3.18 1xyqA15 ARG 208 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1xyqA15 VAL 209 H -0.25 0.41 -0.22 -0.55 8.24 7.63 1xyqA15 VAL 209 HA -0.15 0.01 0.40 -0.75 4.13 3.64 1xyqA15 VAL 209 HB -0.17 0.03 0.06 -0.04 2.12 1.99 1xyqA15 VAL 209 HG13 -0.14 0.02 0.03 -0.04 0.97 0.83 1xyqA15 VAL 209 HG23 -0.72 0.05 0.14 -0.04 0.95 0.38 1xyqA15 VAL 210 H -0.18 0.64 0.02 -0.55 8.24 8.18 1xyqA15 VAL 210 HA -0.08 0.05 0.48 -0.75 4.13 3.83 1xyqA15 VAL 210 HB -0.11 -0.01 0.09 -0.04 2.12 2.05 1xyqA15 VAL 210 HG13 -0.03 0.00 0.05 -0.04 0.97 0.95 1xyqA15 VAL 210 HG23 -0.12 -0.01 -0.02 -0.04 0.95 0.76 1xyqA15 GLU 211 H -0.15 0.57 -0.36 -0.55 8.60 8.11 1xyqA15 GLU 211 HA -0.17 -0.02 0.45 -0.75 4.29 3.80 1xyqA15 GLU 211 HB2 -0.17 0.22 0.23 -0.04 2.09 2.32 1xyqA15 GLU 211 HB3 -0.15 0.00 0.09 -0.04 1.99 1.89 1xyqA15 GLU 211 HG2 -0.18 -0.06 0.03 -0.04 2.34 2.08 1xyqA15 GLU 211 HG3 -0.24 -0.02 0.03 -0.04 2.34 2.07 1xyqA15 GLN 212 H -0.12 0.52 -0.04 -0.55 8.47 8.28 1xyqA15 GLN 212 HA -0.06 -0.02 0.36 -0.75 4.36 3.88 1xyqA15 GLN 212 HB2 -0.09 0.12 0.22 -0.04 2.15 2.35 1xyqA15 GLN 212 HB3 -0.04 -0.00 -0.00 -0.04 2.02 1.93 1xyqA15 GLN 212 HG2 -0.10 -0.04 0.04 -0.04 2.40 2.26 1xyqA15 GLN 212 HG3 -0.13 -0.03 -0.03 -0.04 2.39 2.17 1xyqA15 GLN 212 HE21 -0.02 -0.03 0.03 -0.04 6.97 6.92 1xyqA15 GLN 212 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1xyqA15 MET 213 H -0.06 0.80 -0.04 -0.55 8.47 8.62 1xyqA15 MET 213 HA -0.01 0.01 0.40 -0.75 4.52 4.17 1xyqA15 MET 213 HB2 -0.03 0.04 0.01 -0.04 2.15 2.13 1xyqA15 MET 213 HB3 -0.00 -0.03 -0.09 -0.04 2.03 1.87 1xyqA15 MET 213 HG2 -0.00 -0.05 -0.03 -0.04 2.63 2.50 1xyqA15 MET 213 HG3 -0.02 0.08 0.02 -0.04 2.56 2.60 1xyqA15 MET 213 HE3 0.01 -0.01 -0.35 -0.04 2.10 1.71 1xyqA15 CYS 214 H -0.04 0.67 -0.21 -0.55 8.50 8.37 1xyqA15 CYS 214 HA 0.06 0.00 0.37 -0.75 4.58 4.25 1xyqA15 CYS 214 HB2 -0.06 0.05 0.07 -0.04 2.97 2.98 1xyqA15 CYS 214 HB3 -0.14 0.08 0.22 -0.04 2.97 3.09 1xyqA15 ILE 215 H -0.03 0.70 -0.06 -0.55 8.25 8.31 1xyqA15 ILE 215 HA 0.21 -0.05 0.46 -0.75 4.18 4.04 1xyqA15 ILE 215 HB 0.01 0.21 0.20 -0.04 1.89 2.27 1xyqA15 ILE 215 HG12 -0.08 -0.09 0.04 -0.04 1.49 1.32 1xyqA15 ILE 215 HG13 -0.13 -0.01 0.09 -0.04 1.21 1.12 1xyqA15 ILE 215 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.92 1xyqA15 ILE 215 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 1xyqA15 THR 216 H 0.04 0.65 -0.11 -0.55 8.28 8.31 1xyqA15 THR 216 HA 0.04 -0.05 0.36 -0.75 4.39 3.99 1xyqA15 THR 216 HB 0.00 0.12 0.16 -0.04 4.32 4.56 1xyqA15 THR 216 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1xyqA15 GLN 217 H 0.01 0.69 -0.18 -0.55 8.47 8.44 1xyqA15 GLN 217 HA -0.16 0.00 0.48 -0.75 4.36 3.93 1xyqA15 GLN 217 HB2 -0.09 0.06 0.09 -0.04 2.15 2.17 1xyqA15 GLN 217 HB3 -0.06 0.16 0.14 -0.04 2.02 2.21 1xyqA15 GLN 217 HG2 -0.38 0.02 -0.13 -0.04 2.40 1.88 1xyqA15 GLN 217 HG3 -1.34 -0.04 -0.18 -0.04 2.39 0.79 1xyqA15 GLN 217 HE21 -0.86 0.01 -0.04 -0.04 6.97 6.04 1xyqA15 GLN 217 HE22 -0.13 -0.08 0.04 -0.04 7.69 7.48 1xyqA15 TYR 218 H 0.20 0.61 -0.06 -0.55 8.29 8.48 1xyqA15 TYR 218 HA -0.09 0.02 0.44 -0.75 4.56 4.18 1xyqA15 TYR 218 HB2 0.11 -0.01 0.10 -0.04 3.06 3.22 1xyqA15 TYR 218 HB3 0.26 0.24 0.20 -0.04 2.98 3.64 1xyqA15 TYR 218 HD2 -0.06 0.12 0.04 -0.04 7.15 7.22 1xyqA15 TYR 218 HE2 -0.22 0.01 -0.04 -0.04 6.85 6.55 1xyqA15 GLN 219 H 0.01 0.55 -0.30 -0.55 8.47 8.19 1xyqA15 GLN 219 HA -0.21 -0.08 0.44 -0.75 4.36 3.76 1xyqA15 GLN 219 HB2 0.01 0.23 0.15 -0.04 2.15 2.50 1xyqA15 GLN 219 HB3 0.00 -0.04 0.11 -0.04 2.02 2.05 1xyqA15 GLN 219 HG2 0.18 -0.10 0.02 -0.04 2.40 2.46 1xyqA15 GLN 219 HG3 0.17 0.13 -0.09 -0.04 2.39 2.56 1xyqA15 GLN 219 HE21 0.14 -0.04 -0.06 -0.04 6.97 6.97 1xyqA15 GLN 219 HE22 0.09 -0.01 -0.03 -0.04 7.69 7.69 1xyqA15 LYS 220 H -0.13 0.33 -0.57 -0.55 8.42 7.49 1xyqA15 LYS 220 HA -0.08 0.12 0.71 -0.75 4.32 4.32 1xyqA15 LYS 220 HB2 -0.09 0.11 0.07 -0.04 1.87 1.92 1xyqA15 LYS 220 HB3 -0.05 -0.03 0.11 -0.04 1.79 1.78 1xyqA15 LYS 220 HG2 -0.08 0.11 0.02 -0.04 1.46 1.47 1xyqA15 LYS 220 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.39 1xyqA15 LYS 220 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1xyqA15 LYS 220 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.56 1xyqA15 LYS 220 HE2 -0.04 0.07 -0.04 -0.04 2.99 2.95 1xyqA15 LYS 220 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1xyqA15 GLU 221 H -0.17 0.38 -0.15 -0.55 8.60 8.11 1xyqA15 GLU 221 HA -0.01 0.16 0.64 -0.75 4.29 4.34 1xyqA15 GLU 221 HB2 -0.09 0.16 0.23 -0.04 2.09 2.34 1xyqA15 GLU 221 HB3 0.01 -0.11 0.06 -0.04 1.99 1.91 1xyqA15 GLU 221 HG2 0.01 -0.01 -0.19 -0.04 2.34 2.11 1xyqA15 GLU 221 HG3 0.12 0.07 -0.03 -0.04 2.34 2.46 1xyqA15 TYR 222 H -0.34 0.62 0.19 -0.55 8.29 8.20 1xyqA15 TYR 222 HA -0.15 0.02 0.35 -0.75 4.56 4.03 1xyqA15 TYR 222 HB2 -1.12 0.04 0.06 -0.04 3.06 2.00 1xyqA15 TYR 222 HB3 -0.40 0.06 0.13 -0.04 2.98 2.73 1xyqA15 TYR 222 HD2 0.05 -0.02 0.00 -0.04 7.15 7.14 1xyqA15 TYR 222 HE2 0.08 0.01 -0.04 -0.04 6.85 6.86 1xyqA15 GLU 223 H -0.15 0.27 -0.41 -0.55 8.60 7.77 1xyqA15 GLU 223 HA -0.37 0.01 0.18 -0.75 4.29 3.35 1xyqA15 GLU 223 HB2 -0.16 0.00 0.12 -0.04 2.09 2.01 1xyqA15 GLU 223 HB3 -0.23 0.08 0.11 -0.04 1.99 1.91 1xyqA15 GLU 223 HG2 -0.10 -0.01 -0.09 -0.04 2.34 2.10 1xyqA15 GLU 223 HG3 -0.07 0.04 -0.17 -0.04 2.34 2.10 1xyqA15 ALA 224 H 0.00 0.28 -0.76 -0.55 8.40 7.37 1xyqA15 ALA 224 HA -0.01 -0.05 0.37 -0.75 4.34 3.90 1xyqA15 ALA 224 HB3 0.02 0.06 0.05 -0.04 1.41 1.50 1xyqA15 TYR 225 H 0.21 0.32 -0.00 -0.55 8.29 8.27 1xyqA15 TYR 225 HA 0.04 0.09 0.47 -0.75 4.56 4.41 1xyqA15 TYR 225 HB2 0.07 -0.08 -0.06 -0.04 3.06 2.94 1xyqA15 TYR 225 HB3 0.10 -0.00 0.04 -0.04 2.98 3.08 1xyqA15 TYR 225 HD2 0.18 0.05 -0.18 -0.04 7.15 7.15 1xyqA15 TYR 225 HE2 0.10 0.01 -0.06 -0.04 6.85 6.85 1xyqA15 ALA 226 H 0.18 0.45 -0.12 -0.55 8.40 8.36 1xyqA15 ALA 226 HA 0.03 0.03 0.34 -0.75 4.34 3.99 1xyqA15 ALA 226 HB3 0.06 -0.02 -0.01 -0.04 1.41 1.41 1xyqA15 GLN 227 H -0.03 0.01 -0.24 -0.55 8.47 7.67 1xyqA15 GLN 227 HA -0.04 0.20 0.71 -0.75 4.36 4.48 1xyqA15 GLN 227 HB2 -0.03 -0.07 0.04 -0.04 2.15 2.05 1xyqA15 GLN 227 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.94 1xyqA15 GLN 227 HG2 -0.02 0.05 0.05 -0.04 2.40 2.43 1xyqA15 GLN 227 HG3 -0.02 0.04 -0.38 -0.04 2.39 1.99 1xyqA15 GLN 227 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.83 1xyqA15 GLN 227 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.59 1xyqA15 ARG 228 H -0.03 -0.07 0.12 -0.55 8.46 7.94 1xyqA15 ARG 228 HA -0.02 0.26 0.77 -0.75 4.34 4.60 1xyqA15 ARG 228 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.85 1xyqA15 ARG 228 HB3 -0.02 0.12 -0.03 -0.04 1.80 1.83 1xyqA15 ARG 228 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 1xyqA15 ARG 228 HG3 -0.02 -0.12 0.07 -0.04 1.67 1.56 1xyqA15 ARG 228 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.13 1xyqA15 ARG 228 HD3 -0.01 0.07 -0.03 -0.04 3.22 3.21 1xyqA15 GLY 229 H -0.03 -0.02 0.11 -0.55 8.43 7.95 1xyqA15 GLY 229 HA2 -0.03 0.07 0.31 -0.51 4.01 3.84 1xyqA15 GLY 229 HA3 -0.02 0.16 0.63 -0.51 4.01 4.27 1xyqA15 ALA 230 H -0.02 0.09 -0.11 -0.55 8.40 7.82 1xyqA15 ALA 230 HA -0.02 0.01 0.32 -0.75 4.34 3.89 1xyqA15 ALA 230 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1xyqA15 SER 231 H -0.02 0.09 0.05 -0.55 8.46 8.03 1xyqA15 SER 231 HA -0.02 0.25 0.57 -0.75 4.49 4.54 1xyqA15 SER 231 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 1xyqA15 SER 231 HB3 -0.01 0.09 -0.12 -0.04 3.93 3.85