============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 3.530 -5.945 -9.785 -99.200 -91.000 HIS 20 0.900 -11.462 12.776 0.219 -99.200 -91.000 PHE 21 1.000 -14.309 5.633 0.967 -99.200 -91.000 TYR 25 0.840 -22.890 2.107 -0.410 -99.200 -91.000 TYR 29 0.840 -19.370 -1.745 4.360 -99.200 -91.000 TYR 30 0.840 -12.248 4.154 5.617 -99.200 -91.000 TYR 35 0.840 -12.336 -4.937 11.890 -99.200 -91.000 TYR 37 0.840 -11.405 -2.103 4.318 -99.200 -91.000 TYR 42 0.840 1.744 -7.828 -1.888 -99.200 -91.000 TYR 43 0.840 6.752 -0.584 -2.847 -99.200 -91.000 HIS 48 0.900 14.731 -2.272 -15.263 -99.200 -91.000 TYR 49 0.840 6.179 -0.651 -13.041 -99.200 -91.000 PHE 55 1.000 6.744 3.182 -8.195 -99.200 -91.000 HIS 57 0.900 -4.739 2.236 -13.638 -99.200 -91.000 HIS 67 0.900 -6.628 -8.836 1.941 -99.200 -91.000 PHE 78 1.000 -11.860 -9.000 0.500 -99.200 -91.000 TYR 98 0.840 6.353 7.927 -6.933 -99.200 -91.000 TYR 105 0.840 15.895 4.764 -8.257 -99.200 -91.000 TYR 106 0.840 13.876 12.219 -6.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA2 VAL 121 HA -0.00 -0.10 0.19 -0.75 4.13 3.47 1xyuA2 VAL 121 HB -0.00 0.03 -0.03 -0.04 2.12 2.08 1xyuA2 VAL 121 HG13 0.00 -0.00 0.02 -0.04 0.97 0.95 1xyuA2 VAL 121 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.86 1xyuA2 VAL 122 H 0.02 0.14 0.06 -0.55 8.24 7.91 1xyuA2 VAL 122 HA 0.03 0.09 0.66 -0.75 4.13 4.16 1xyuA2 VAL 122 HB 0.07 0.07 0.18 -0.04 2.12 2.40 1xyuA2 VAL 122 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.91 1xyuA2 VAL 122 HG23 0.13 0.03 -0.01 -0.04 0.95 1.05 1xyuA2 GLY 123 H 0.02 0.24 0.11 -0.55 8.43 8.26 1xyuA2 GLY 123 HA2 0.01 0.10 0.53 -0.51 4.01 4.15 1xyuA2 GLY 123 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 1xyuA2 GLY 124 H 0.01 0.36 -0.24 -0.55 8.43 8.02 1xyuA2 GLY 124 HA2 -0.00 0.09 0.18 -0.51 4.01 3.77 1xyuA2 GLY 124 HA3 -0.00 0.06 0.42 -0.51 4.01 3.98 1xyuA2 LEU 125 H 0.01 0.15 0.01 -0.55 8.37 8.00 1xyuA2 LEU 125 HA 0.02 0.08 0.22 -0.75 4.35 3.92 1xyuA2 LEU 125 HB2 0.08 0.11 0.10 -0.04 1.64 1.89 1xyuA2 LEU 125 HB3 0.18 -0.10 -0.00 -0.04 1.64 1.68 1xyuA2 LEU 125 HG -0.09 0.04 -0.01 -0.04 1.64 1.54 1xyuA2 LEU 125 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.65 1xyuA2 LEU 125 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 1xyuA2 GLY 126 H 0.02 0.19 -0.11 -0.55 8.43 7.98 1xyuA2 GLY 126 HA2 -0.02 0.05 0.26 -0.51 4.01 3.79 1xyuA2 GLY 126 HA3 -0.02 0.17 0.57 -0.51 4.01 4.21 1xyuA2 GLY 127 H -0.12 0.25 -0.06 -0.55 8.43 7.95 1xyuA2 GLY 127 HA2 -0.17 0.18 0.63 -0.51 4.01 4.14 1xyuA2 GLY 127 HA3 -0.36 0.02 0.26 -0.51 4.01 3.42 1xyuA2 TYR 128 H -0.05 0.01 -0.13 -0.55 8.29 7.57 1xyuA2 TYR 128 HA -0.13 0.11 0.28 -0.75 4.56 4.07 1xyuA2 TYR 128 HB2 -0.03 -0.06 -0.02 -0.04 3.06 2.91 1xyuA2 TYR 128 HB3 0.01 0.06 -0.27 -0.04 2.98 2.74 1xyuA2 TYR 128 HD2 -0.09 -0.04 -0.18 -0.04 7.15 6.80 1xyuA2 TYR 128 HE2 -0.09 0.01 -0.05 -0.04 6.85 6.68 1xyuA2 MET 129 H -0.12 0.64 0.28 -0.55 8.47 8.72 1xyuA2 MET 129 HA -0.06 0.08 0.66 -0.75 4.52 4.45 1xyuA2 MET 129 HB2 -0.46 -0.00 -0.02 -0.04 2.15 1.63 1xyuA2 MET 129 HB3 -0.19 0.06 0.07 -0.04 2.03 1.92 1xyuA2 MET 129 HG2 -0.06 0.03 -0.03 -0.04 2.63 2.52 1xyuA2 MET 129 HG3 -0.09 0.05 0.08 -0.04 2.56 2.56 1xyuA2 MET 129 HE3 0.11 -0.02 -0.07 -0.04 2.10 2.08 1xyuA2 LEU 130 H -0.17 0.27 0.20 -0.55 8.37 8.12 1xyuA2 LEU 130 HA -0.60 0.18 0.89 -0.75 4.35 4.07 1xyuA2 LEU 130 HB2 -0.38 -0.03 -0.05 -0.04 1.64 1.14 1xyuA2 LEU 130 HB3 -0.16 0.03 0.11 -0.04 1.64 1.58 1xyuA2 LEU 130 HG -0.25 -0.03 -0.06 -0.04 1.64 1.26 1xyuA2 LEU 130 HD13 -0.11 0.06 -0.21 -0.04 0.93 0.63 1xyuA2 LEU 130 HD23 -0.71 -0.06 -0.04 -0.04 0.89 0.04 1xyuA2 GLY 131 H -0.25 0.21 0.13 -0.55 8.43 7.97 1xyuA2 GLY 131 HA2 0.00 0.13 0.38 -0.51 4.01 4.02 1xyuA2 GLY 131 HA3 0.06 -0.11 0.38 -0.51 4.01 3.83 1xyuA2 SER 132 H 0.04 -0.02 0.17 -0.55 8.46 8.11 1xyuA2 SER 132 HA 0.00 0.24 0.84 -0.75 4.49 4.81 1xyuA2 SER 132 HB2 0.03 0.00 0.13 -0.04 3.95 4.07 1xyuA2 SER 132 HB3 0.02 0.05 0.03 -0.04 3.93 3.99 1xyuA2 ALA 133 H 0.03 -0.04 0.22 -0.55 8.40 8.06 1xyuA2 ALA 133 HA 0.02 0.07 0.27 -0.75 4.34 3.95 1xyuA2 ALA 133 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 1xyuA2 MET 134 H 0.03 0.71 0.38 -0.55 8.47 9.04 1xyuA2 MET 134 HA 0.03 0.07 0.51 -0.75 4.52 4.37 1xyuA2 MET 134 HB2 0.03 -0.07 0.19 -0.04 2.15 2.25 1xyuA2 MET 134 HB3 0.03 0.00 -0.06 -0.04 2.03 1.96 1xyuA2 MET 134 HG2 0.04 0.00 -0.05 -0.04 2.63 2.58 1xyuA2 MET 134 HG3 0.04 0.31 -0.15 -0.04 2.56 2.73 1xyuA2 MET 134 HE3 0.05 0.02 -0.02 -0.04 2.10 2.11 1xyuA2 SER 135 H 0.03 0.09 0.14 -0.55 8.46 8.18 1xyuA2 SER 135 HA 0.05 0.18 0.79 -0.75 4.49 4.76 1xyuA2 SER 135 HB2 0.03 -0.02 0.09 -0.04 3.95 4.02 1xyuA2 SER 135 HB3 0.03 0.05 0.03 -0.04 3.93 4.00 1xyuA2 ARG 136 H 0.07 0.09 0.14 -0.55 8.46 8.20 1xyuA2 ARG 136 HA 0.11 0.19 0.31 -0.75 4.34 4.20 1xyuA2 ARG 136 HB2 0.10 -0.05 0.11 -0.04 1.90 2.02 1xyuA2 ARG 136 HB3 0.21 -0.07 0.01 -0.04 1.80 1.90 1xyuA2 ARG 136 HG2 0.11 -0.04 0.06 -0.04 1.67 1.75 1xyuA2 ARG 136 HG3 0.13 0.03 -0.04 -0.04 1.67 1.75 1xyuA2 ARG 136 HD2 0.32 0.11 0.05 -0.04 3.22 3.65 1xyuA2 ARG 136 HD3 0.20 -0.08 0.01 -0.04 3.22 3.30 1xyuA2 PRO 137 HA 0.03 0.13 0.19 -0.51 4.44 4.28 1xyuA2 PRO 137 HB2 -0.03 -0.01 0.08 -0.04 2.28 2.27 1xyuA2 PRO 137 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1xyuA2 PRO 137 HG2 0.02 -0.06 0.06 -0.04 2.03 2.01 1xyuA2 PRO 137 HG3 0.02 0.16 0.11 -0.04 2.03 2.28 1xyuA2 PRO 137 HD2 0.14 0.09 0.16 -0.04 3.68 4.03 1xyuA2 PRO 137 HD3 0.07 0.26 0.17 -0.04 3.65 4.11 1xyuA2 LEU 138 H 0.18 0.12 -0.73 -0.55 8.37 7.38 1xyuA2 LEU 138 HA 0.37 -0.03 0.24 -0.75 4.35 4.16 1xyuA2 LEU 138 HB2 0.07 0.08 -0.08 -0.04 1.64 1.67 1xyuA2 LEU 138 HB3 0.06 0.02 0.09 -0.04 1.64 1.77 1xyuA2 LEU 138 HG 0.05 0.00 -0.01 -0.04 1.64 1.65 1xyuA2 LEU 138 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1xyuA2 LEU 138 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.88 1xyuA2 ILE 139 H 0.04 0.00 -0.10 -0.55 8.25 7.65 1xyuA2 ILE 139 HA -0.41 0.12 0.17 -0.75 4.18 3.31 1xyuA2 ILE 139 HB -0.95 -0.07 -0.05 -0.04 1.89 0.78 1xyuA2 ILE 139 HG12 -0.18 -0.05 -0.25 -0.04 1.49 0.96 1xyuA2 ILE 139 HG13 -0.33 -0.01 -0.15 -0.04 1.21 0.67 1xyuA2 ILE 139 HG23 -1.32 -0.02 -0.21 -0.04 0.93 -0.66 1xyuA2 ILE 139 HD13 -0.25 0.01 -0.15 -0.04 0.88 0.45 1xyuA2 HIS 140 H -0.83 0.16 0.15 -0.55 8.41 7.35 1xyuA2 HIS 140 HA -0.12 0.09 0.76 -0.75 4.63 4.60 1xyuA2 HIS 140 HB2 -0.09 -0.02 -0.07 -0.04 3.26 3.05 1xyuA2 HIS 140 HB3 -0.08 0.07 0.08 -0.04 3.20 3.23 1xyuA2 HIS 140 HD2 -0.19 -0.02 0.03 -0.04 6.97 6.75 1xyuA2 HIS 140 HE1 -0.06 0.02 0.02 -0.04 7.75 7.68 1xyuA2 PHE 141 H 0.10 0.09 0.08 -0.55 8.34 8.06 1xyuA2 PHE 141 HA 0.02 0.25 0.77 -0.75 4.62 4.90 1xyuA2 PHE 141 HB2 0.02 -0.01 -0.20 -0.04 3.15 2.91 1xyuA2 PHE 141 HB3 -0.05 -0.16 -0.06 -0.04 3.06 2.75 1xyuA2 PHE 141 HD2 -0.02 0.04 -0.10 -0.04 7.28 7.16 1xyuA2 PHE 141 HE2 -0.71 0.03 -0.06 -0.04 7.38 6.60 1xyuA2 PHE 141 HZ -0.39 0.11 0.02 -0.04 7.32 7.02 1xyuA2 GLY 142 H 0.17 0.13 0.05 -0.55 8.43 8.23 1xyuA2 GLY 142 HA2 0.05 0.09 0.37 -0.51 4.01 4.01 1xyuA2 GLY 142 HA3 0.03 0.22 0.57 -0.51 4.01 4.32 1xyuA2 ASN 143 H 0.04 0.24 -0.92 -0.55 8.53 7.35 1xyuA2 ASN 143 HA -0.05 0.16 0.01 -0.75 4.76 4.12 1xyuA2 ASN 143 HB2 -0.25 -0.26 0.12 -0.04 2.88 2.45 1xyuA2 ASN 143 HB3 -0.24 0.05 0.06 -0.04 2.79 2.62 1xyuA2 ASN 143 HD21 -0.14 -0.13 0.02 -0.04 7.03 6.75 1xyuA2 ASN 143 HD22 0.02 0.10 0.02 -0.04 7.74 7.83 1xyuA2 ASP 144 H -0.44 -0.17 0.13 -0.55 8.40 7.37 1xyuA2 ASP 144 HA -0.05 0.35 0.64 -0.75 4.63 4.82 1xyuA2 ASP 144 HB2 -0.04 0.13 0.05 -0.04 2.71 2.81 1xyuA2 ASP 144 HB3 -0.19 -0.15 0.16 -0.04 2.70 2.48 1xyuA2 TYR 145 H -1.00 0.01 0.21 -0.55 8.29 6.96 1xyuA2 TYR 145 HA 0.06 0.29 0.74 -0.75 4.56 4.90 1xyuA2 TYR 145 HB2 -0.02 0.03 0.03 -0.04 3.06 3.06 1xyuA2 TYR 145 HB3 0.01 0.15 0.05 -0.04 2.98 3.15 1xyuA2 TYR 145 HD2 -0.16 0.07 0.02 -0.04 7.15 7.03 1xyuA2 TYR 145 HE2 -0.11 0.07 0.04 -0.04 6.85 6.80 1xyuA2 GLU 146 H -0.63 0.08 0.15 -0.55 8.60 7.65 1xyuA2 GLU 146 HA -0.00 0.07 0.26 -0.75 4.29 3.87 1xyuA2 GLU 146 HB2 -0.26 -0.08 0.04 -0.04 2.09 1.76 1xyuA2 GLU 146 HB3 -0.90 0.13 -0.00 -0.04 1.99 1.18 1xyuA2 GLU 146 HG2 -0.47 0.11 0.03 -0.04 2.34 1.97 1xyuA2 GLU 146 HG3 -0.23 -0.08 0.10 -0.04 2.34 2.09 1xyuA2 ASP 147 H 0.01 0.04 -0.71 -0.55 8.40 7.19 1xyuA2 ASP 147 HA 0.27 -0.02 0.27 -0.75 4.63 4.39 1xyuA2 ASP 147 HB2 0.06 -0.05 -0.44 -0.04 2.71 2.24 1xyuA2 ASP 147 HB3 0.08 0.13 -0.21 -0.04 2.70 2.66 1xyuA2 ARG 148 H 0.16 0.33 -0.18 -0.55 8.46 8.22 1xyuA2 ARG 148 HA 0.13 0.18 0.81 -0.75 4.34 4.70 1xyuA2 ARG 148 HB2 0.10 0.04 -0.07 -0.04 1.90 1.93 1xyuA2 ARG 148 HB3 0.13 0.03 0.10 -0.04 1.80 2.01 1xyuA2 ARG 148 HG2 0.07 0.03 -0.02 -0.04 1.67 1.71 1xyuA2 ARG 148 HG3 0.07 -0.04 -0.12 -0.04 1.67 1.54 1xyuA2 ARG 148 HD2 0.05 -0.03 0.07 -0.04 3.22 3.27 1xyuA2 ARG 148 HD3 0.06 0.03 0.00 -0.04 3.22 3.27 1xyuA2 TYR 149 H 0.28 0.59 0.15 -0.55 8.29 8.76 1xyuA2 TYR 149 HA 0.09 0.08 0.37 -0.75 4.56 4.34 1xyuA2 TYR 149 HB2 0.15 0.01 -0.03 -0.04 3.06 3.15 1xyuA2 TYR 149 HB3 0.14 -0.12 -0.22 -0.04 2.98 2.74 1xyuA2 TYR 149 HD2 0.11 0.04 -0.25 -0.04 7.15 7.01 1xyuA2 TYR 149 HE2 0.07 0.05 -0.10 -0.04 6.85 6.82 1xyuA2 TYR 150 H 0.39 0.37 -0.28 -0.55 8.29 8.22 1xyuA2 TYR 150 HA 0.32 0.03 0.34 -0.75 4.56 4.49 1xyuA2 TYR 150 HB2 0.17 -0.07 0.06 -0.04 3.06 3.17 1xyuA2 TYR 150 HB3 0.30 0.08 0.01 -0.04 2.98 3.33 1xyuA2 TYR 150 HD2 0.36 0.04 -0.07 -0.04 7.15 7.43 1xyuA2 TYR 150 HE2 0.18 0.05 -0.07 -0.04 6.85 6.97 1xyuA2 ARG 151 H 0.16 0.13 -0.33 -0.55 8.46 7.87 1xyuA2 ARG 151 HA -0.23 0.03 0.29 -0.75 4.34 3.67 1xyuA2 ARG 151 HB2 0.04 0.10 0.18 -0.04 1.90 2.17 1xyuA2 ARG 151 HB3 -0.01 0.00 0.06 -0.04 1.80 1.81 1xyuA2 ARG 151 HG2 0.15 0.02 0.10 -0.04 1.67 1.90 1xyuA2 ARG 151 HG3 0.07 0.00 0.14 -0.04 1.67 1.85 1xyuA2 ARG 151 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.18 1xyuA2 ARG 151 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15 1xyuA2 GLU 152 H 0.02 0.49 -0.15 -0.55 8.60 8.41 1xyuA2 GLU 152 HA -0.02 0.03 0.35 -0.75 4.29 3.90 1xyuA2 GLU 152 HB2 -0.09 0.05 0.12 -0.04 2.09 2.13 1xyuA2 GLU 152 HB3 -0.08 -0.02 -0.02 -0.04 1.99 1.83 1xyuA2 GLU 152 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 1xyuA2 GLU 152 HG3 -0.01 -0.06 -0.05 -0.04 2.34 2.18 1xyuA2 ASN 153 H -0.05 0.51 -0.16 -0.55 8.53 8.27 1xyuA2 ASN 153 HA -0.12 0.07 0.50 -0.75 4.76 4.47 1xyuA2 ASN 153 HB2 0.01 0.09 0.05 -0.04 2.88 2.99 1xyuA2 ASN 153 HB3 -0.35 -0.04 0.03 -0.04 2.79 2.39 1xyuA2 ASN 153 HD21 -0.71 0.40 0.10 -0.04 7.03 6.79 1xyuA2 ASN 153 HD22 -0.86 -0.07 -0.03 -0.04 7.74 6.73 1xyuA2 MET 154 H -0.04 0.52 -0.25 -0.55 8.47 8.16 1xyuA2 MET 154 HA 0.31 -0.03 -0.07 -0.75 4.52 3.97 1xyuA2 MET 154 HB2 0.00 -0.09 0.03 -0.04 2.15 2.05 1xyuA2 MET 154 HB3 -0.59 0.06 -0.03 -0.04 2.03 1.43 1xyuA2 MET 154 HG2 -0.21 0.11 0.08 -0.04 2.63 2.58 1xyuA2 MET 154 HG3 -0.00 -0.04 -0.01 -0.04 2.56 2.46 1xyuA2 MET 154 HE3 -0.12 -0.02 -0.04 -0.04 2.10 1.88 1xyuA2 TYR 155 H 0.16 0.18 -0.42 -0.55 8.29 7.66 1xyuA2 TYR 155 HA -0.01 0.04 0.51 -0.75 4.56 4.35 1xyuA2 TYR 155 HB2 -0.04 -0.01 0.08 -0.04 3.06 3.05 1xyuA2 TYR 155 HB3 -0.06 -0.00 0.08 -0.04 2.98 2.96 1xyuA2 TYR 155 HD2 -0.08 0.05 -0.11 -0.04 7.15 6.96 1xyuA2 TYR 155 HE2 -0.10 0.00 0.01 -0.04 6.85 6.72 1xyuA2 ARG 156 H -1.07 0.46 -0.11 -0.55 8.46 7.19 1xyuA2 ARG 156 HA -0.39 0.11 0.42 -0.75 4.34 3.73 1xyuA2 ARG 156 HB2 -0.47 -0.04 0.16 -0.04 1.90 1.51 1xyuA2 ARG 156 HB3 -1.31 -0.04 0.06 -0.04 1.80 0.46 1xyuA2 ARG 156 HG2 -1.05 -0.02 0.13 -0.04 1.67 0.69 1xyuA2 ARG 156 HG3 -0.98 0.14 0.01 -0.04 1.67 0.79 1xyuA2 ARG 156 HD2 -0.37 -0.02 0.04 -0.04 3.22 2.83 1xyuA2 ARG 156 HD3 -0.40 -0.08 0.03 -0.04 3.22 2.73 1xyuA2 TYR 157 H -0.07 0.46 -0.55 -0.55 8.29 7.58 1xyuA2 TYR 157 HA 0.10 0.09 0.77 -0.75 4.56 4.76 1xyuA2 TYR 157 HB2 0.08 0.17 -0.01 -0.04 3.06 3.26 1xyuA2 TYR 157 HB3 0.08 -0.03 0.07 -0.04 2.98 3.07 1xyuA2 TYR 157 HD2 0.22 0.06 -0.00 -0.04 7.15 7.39 1xyuA2 TYR 157 HE2 0.30 -0.05 -0.11 -0.04 6.85 6.94 1xyuA2 PRO 158 HA -0.05 0.06 0.41 -0.51 4.44 4.35 1xyuA2 PRO 158 HB2 -0.04 0.22 0.13 -0.04 2.28 2.54 1xyuA2 PRO 158 HB3 -0.27 0.01 0.13 -0.04 2.02 1.85 1xyuA2 PRO 158 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 1xyuA2 PRO 158 HG3 -0.09 0.00 0.05 -0.04 2.03 1.96 1xyuA2 PRO 158 HD2 0.18 0.06 0.21 -0.04 3.68 4.09 1xyuA2 PRO 158 HD3 -0.09 0.13 0.14 -0.04 3.65 3.78 1xyuA2 ASN 159 H 0.01 0.07 0.22 -0.55 8.53 8.28 1xyuA2 ASN 159 HA 0.05 0.23 0.77 -0.75 4.76 5.06 1xyuA2 ASN 159 HB2 0.03 0.02 0.20 -0.04 2.88 3.10 1xyuA2 ASN 159 HB3 0.04 0.09 0.08 -0.04 2.79 2.96 1xyuA2 ASN 159 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 1xyuA2 ASN 159 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 1xyuA2 GLN 160 H -0.00 0.18 0.13 -0.55 8.47 8.24 1xyuA2 GLN 160 HA 0.02 0.11 0.53 -0.75 4.36 4.26 1xyuA2 GLN 160 HB2 -0.10 0.03 0.03 -0.04 2.15 2.07 1xyuA2 GLN 160 HB3 -0.01 -0.08 0.00 -0.04 2.02 1.89 1xyuA2 GLN 160 HG2 -0.01 -0.04 -0.45 -0.04 2.40 1.86 1xyuA2 GLN 160 HG3 -0.05 -0.00 -0.12 -0.04 2.39 2.18 1xyuA2 GLN 160 HE21 -0.11 -0.21 -0.45 -0.04 6.97 6.17 1xyuA2 GLN 160 HE22 -0.06 0.24 -0.44 -0.04 7.69 7.38 1xyuA2 VAL 161 H -0.02 0.11 0.14 -0.55 8.24 7.92 1xyuA2 VAL 161 HA 0.06 0.20 0.73 -0.75 4.13 4.37 1xyuA2 VAL 161 HB 0.11 -0.01 0.06 -0.04 2.12 2.24 1xyuA2 VAL 161 HG13 0.05 0.05 -0.27 -0.04 0.97 0.76 1xyuA2 VAL 161 HG23 0.17 -0.00 -0.23 -0.04 0.95 0.85 1xyuA2 TYR 162 H 0.17 0.21 0.10 -0.55 8.29 8.22 1xyuA2 TYR 162 HA -0.11 0.36 0.93 -0.75 4.56 4.98 1xyuA2 TYR 162 HB2 -0.09 -0.06 0.00 -0.04 3.06 2.86 1xyuA2 TYR 162 HB3 -0.10 0.01 -0.13 -0.04 2.98 2.72 1xyuA2 TYR 162 HD2 -0.04 0.00 -0.24 -0.04 7.15 6.83 1xyuA2 TYR 162 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1xyuA2 TYR 163 H -0.32 0.45 0.17 -0.55 8.29 8.04 1xyuA2 TYR 163 HA 0.07 0.11 0.83 -0.75 4.56 4.81 1xyuA2 TYR 163 HB2 -0.12 0.09 0.04 -0.04 3.06 3.02 1xyuA2 TYR 163 HB3 0.07 0.00 -0.10 -0.04 2.98 2.92 1xyuA2 TYR 163 HD2 0.06 0.13 -0.34 -0.04 7.15 6.95 1xyuA2 TYR 163 HE2 0.07 -0.06 -0.10 -0.04 6.85 6.71 1xyuA2 ARG 164 H -0.10 0.12 0.11 -0.55 8.46 8.03 1xyuA2 ARG 164 HA -0.27 0.24 0.69 -0.75 4.34 4.24 1xyuA2 ARG 164 HB2 -0.90 -0.08 0.01 -0.04 1.90 0.88 1xyuA2 ARG 164 HB3 -0.62 0.22 -0.05 -0.04 1.80 1.31 1xyuA2 ARG 164 HG2 -1.20 -0.06 -0.18 -0.04 1.67 0.19 1xyuA2 ARG 164 HG3 -1.15 -0.06 -0.01 -0.04 1.67 0.41 1xyuA2 ARG 164 HD2 -1.32 0.18 0.05 -0.04 3.22 2.09 1xyuA2 ARG 164 HD3 -0.72 0.02 -0.01 -0.04 3.22 2.47 1xyuA2 PRO 165 HA 0.22 0.05 0.35 -0.51 4.44 4.55 1xyuA2 PRO 165 HB2 0.07 -0.13 0.01 -0.04 2.28 2.19 1xyuA2 PRO 165 HB3 0.06 0.09 0.12 -0.04 2.02 2.24 1xyuA2 PRO 165 HG2 -0.01 -0.04 0.04 -0.04 2.03 1.97 1xyuA2 PRO 165 HG3 -0.03 0.10 0.09 -0.04 2.03 2.16 1xyuA2 PRO 165 HD2 -0.22 0.14 0.27 -0.04 3.68 3.83 1xyuA2 PRO 165 HD3 -0.10 0.22 0.33 -0.04 3.65 4.05 1xyuA2 VAL 166 H 0.16 0.16 0.14 -0.55 8.24 8.14 1xyuA2 VAL 166 HA 0.31 -0.01 0.41 -0.75 4.13 4.08 1xyuA2 VAL 166 HB -0.23 0.04 0.08 -0.04 2.12 1.98 1xyuA2 VAL 166 HG13 -1.06 0.02 -0.04 -0.04 0.97 -0.16 1xyuA2 VAL 166 HG23 0.07 0.00 -0.02 -0.04 0.95 0.96 1xyuA2 ASP 167 H 0.08 0.02 -0.25 -0.55 8.40 7.70 1xyuA2 ASP 167 HA 0.29 0.07 0.23 -0.75 4.63 4.46 1xyuA2 ASP 167 HB2 0.06 0.00 -0.03 -0.04 2.71 2.71 1xyuA2 ASP 167 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1xyuA2 HIS 168 H 0.15 0.37 -0.64 -0.55 8.41 7.75 1xyuA2 HIS 168 HA 0.10 0.07 0.36 -0.75 4.63 4.41 1xyuA2 HIS 168 HB2 0.01 -0.04 -0.00 -0.04 3.26 3.19 1xyuA2 HIS 168 HB3 0.05 -0.02 0.14 -0.04 3.20 3.32 1xyuA2 HIS 168 HD2 0.07 -0.01 0.12 -0.04 6.97 7.10 1xyuA2 HIS 168 HE1 0.02 -0.03 0.00 -0.04 7.75 7.70 1xyuA2 TYR 169 H 0.25 0.21 -0.02 -0.55 8.29 8.18 1xyuA2 TYR 169 HA 0.06 0.01 0.05 -0.75 4.56 3.92 1xyuA2 TYR 169 HB2 -0.03 0.26 -0.10 -0.04 3.06 3.14 1xyuA2 TYR 169 HB3 0.05 -0.09 -0.19 -0.04 2.98 2.72 1xyuA2 TYR 169 HD2 -0.27 0.05 -0.12 -0.04 7.15 6.77 1xyuA2 TYR 169 HE2 -0.06 0.03 0.02 -0.04 6.85 6.80 1xyuA2 SER 170 H 0.23 0.28 0.16 -0.55 8.46 8.58 1xyuA2 SER 170 HA -0.02 -0.02 0.33 -0.75 4.49 4.02 1xyuA2 SER 170 HB2 0.03 0.01 0.11 -0.04 3.95 4.05 1xyuA2 SER 170 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.89 1xyuA2 ASN 171 H -0.36 0.30 0.07 -0.55 8.53 7.99 1xyuA2 ASN 171 HA -0.12 0.10 0.40 -0.75 4.76 4.39 1xyuA2 ASN 171 HB2 -0.03 0.09 -0.14 -0.04 2.88 2.75 1xyuA2 ASN 171 HB3 -0.10 -0.34 0.00 -0.04 2.79 2.32 1xyuA2 ASN 171 HD21 -0.14 0.00 -0.03 -0.04 7.03 6.83 1xyuA2 ASN 171 HD22 -0.06 0.02 0.04 -0.04 7.74 7.70 1xyuA2 GLN 172 H -0.20 0.16 0.14 -0.55 8.47 8.03 1xyuA2 GLN 172 HA -1.07 0.24 0.86 -0.75 4.36 3.65 1xyuA2 GLN 172 HB2 0.03 0.08 0.10 -0.04 2.15 2.32 1xyuA2 GLN 172 HB3 -0.05 -0.05 0.12 -0.04 2.02 2.00 1xyuA2 GLN 172 HG2 -0.03 0.02 0.03 -0.04 2.40 2.38 1xyuA2 GLN 172 HG3 0.13 0.07 0.01 -0.04 2.39 2.56 1xyuA2 GLN 172 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 1xyuA2 GLN 172 HE22 0.04 0.04 -0.01 -0.04 7.69 7.72 1xyuA2 ASN 173 H -0.08 0.15 0.10 -0.55 8.53 8.15 1xyuA2 ASN 173 HA 0.02 0.08 0.30 -0.75 4.76 4.41 1xyuA2 ASN 173 HB2 -0.01 0.07 0.16 -0.04 2.88 3.06 1xyuA2 ASN 173 HB3 -0.04 0.02 0.15 -0.04 2.79 2.88 1xyuA2 ASN 173 HD21 0.05 0.04 0.07 -0.04 7.03 7.15 1xyuA2 ASN 173 HD22 0.14 0.04 0.04 -0.04 7.74 7.92 1xyuA2 ASN 174 H -0.05 0.17 -0.18 -0.55 8.53 7.92 1xyuA2 ASN 174 HA -0.02 -0.02 0.36 -0.75 4.76 4.33 1xyuA2 ASN 174 HB2 -0.29 0.14 -0.10 -0.04 2.88 2.60 1xyuA2 ASN 174 HB3 -0.51 0.05 0.09 -0.04 2.79 2.37 1xyuA2 ASN 174 HD21 -0.16 -0.05 -0.04 -0.04 7.03 6.74 1xyuA2 ASN 174 HD22 -0.16 0.06 -0.01 -0.04 7.74 7.58 1xyuA2 PHE 175 H 0.18 0.35 -0.77 -0.55 8.34 7.55 1xyuA2 PHE 175 HA 0.15 0.11 0.74 -0.75 4.62 4.85 1xyuA2 PHE 175 HB2 -0.36 0.15 0.09 -0.04 3.15 2.98 1xyuA2 PHE 175 HB3 -0.02 -0.02 0.10 -0.04 3.06 3.08 1xyuA2 PHE 175 HD2 -0.09 -0.11 -0.14 -0.04 7.28 6.90 1xyuA2 PHE 175 HE2 0.05 -0.03 -0.28 -0.04 7.38 7.07 1xyuA2 PHE 175 HZ 0.08 -0.06 -0.23 -0.04 7.32 7.08 1xyuA2 VAL 176 H 0.12 0.33 -0.19 -0.55 8.24 7.95 1xyuA2 VAL 176 HA 0.10 0.18 0.91 -0.75 4.13 4.57 1xyuA2 VAL 176 HB 0.06 -0.03 0.15 -0.04 2.12 2.27 1xyuA2 VAL 176 HG13 0.04 0.02 0.02 -0.04 0.97 1.01 1xyuA2 VAL 176 HG23 0.08 0.03 -0.25 -0.04 0.95 0.77 1xyuA2 HIS 177 H 0.15 0.48 0.30 -0.55 8.41 8.79 1xyuA2 HIS 177 HA 0.01 0.06 0.35 -0.75 4.63 4.29 1xyuA2 HIS 177 HB2 0.00 0.01 0.18 -0.04 3.26 3.42 1xyuA2 HIS 177 HB3 0.01 -0.02 0.13 -0.04 3.20 3.28 1xyuA2 HIS 177 HD2 0.00 -0.03 -0.26 -0.04 6.97 6.64 1xyuA2 HIS 177 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 1xyuA2 ASP 178 H 0.14 0.16 -0.08 -0.55 8.40 8.08 1xyuA2 ASP 178 HA 0.11 0.06 0.38 -0.75 4.63 4.42 1xyuA2 ASP 178 HB2 0.10 -0.07 0.13 -0.04 2.71 2.82 1xyuA2 ASP 178 HB3 0.23 0.28 0.05 -0.04 2.70 3.22 1xyuA2 CYS 179 H 0.11 0.01 -0.71 -0.55 8.50 7.35 1xyuA2 CYS 179 HA 0.02 0.20 0.51 -0.75 4.58 4.56 1xyuA2 CYS 179 HB2 0.13 -0.04 -0.06 -0.04 2.97 2.95 1xyuA2 CYS 179 HB3 0.11 0.05 -0.16 -0.04 2.97 2.94 1xyuA2 VAL 180 H 0.05 0.78 -0.02 -0.55 8.24 8.51 1xyuA2 VAL 180 HA 0.01 -0.00 0.42 -0.75 4.13 3.81 1xyuA2 VAL 180 HB -0.01 0.06 0.13 -0.04 2.12 2.26 1xyuA2 VAL 180 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.82 1xyuA2 VAL 180 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 1xyuA2 ASN 181 H 0.02 0.50 -0.12 -0.55 8.53 8.38 1xyuA2 ASN 181 HA -0.03 -0.03 0.33 -0.75 4.76 4.27 1xyuA2 ASN 181 HB2 0.07 0.02 0.14 -0.04 2.88 3.07 1xyuA2 ASN 181 HB3 0.01 0.15 0.18 -0.04 2.79 3.08 1xyuA2 ASN 181 HD21 0.04 -0.02 0.01 -0.04 7.03 7.03 1xyuA2 ASN 181 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 1xyuA2 ILE 182 H -0.13 0.55 -0.17 -0.55 8.25 7.95 1xyuA2 ILE 182 HA -0.25 -0.02 0.37 -0.75 4.18 3.53 1xyuA2 ILE 182 HB -0.38 0.21 0.22 -0.04 1.89 1.89 1xyuA2 ILE 182 HG12 -0.35 0.03 0.10 -0.04 1.49 1.22 1xyuA2 ILE 182 HG13 -1.53 -0.03 0.01 -0.04 1.21 -0.39 1xyuA2 ILE 182 HG23 -0.62 -0.03 -0.14 -0.04 0.93 0.10 1xyuA2 ILE 182 HD13 -0.40 -0.02 -0.01 -0.04 0.88 0.41 1xyuA2 THR 183 H -0.06 0.73 -0.04 -0.55 8.28 8.35 1xyuA2 THR 183 HA 0.05 -0.00 0.44 -0.75 4.39 4.12 1xyuA2 THR 183 HB 0.02 0.08 0.23 -0.04 4.32 4.61 1xyuA2 THR 183 HG23 0.08 -0.01 -0.00 -0.04 1.22 1.25 1xyuA2 VAL 184 H -0.05 0.79 0.04 -0.55 8.24 8.47 1xyuA2 VAL 184 HA -0.05 0.01 0.51 -0.75 4.13 3.84 1xyuA2 VAL 184 HB -0.06 0.16 0.14 -0.04 2.12 2.31 1xyuA2 VAL 184 HG13 -0.09 -0.02 -0.04 -0.04 0.97 0.77 1xyuA2 VAL 184 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.86 1xyuA2 LYS 185 H -0.10 0.68 0.00 -0.55 8.42 8.45 1xyuA2 LYS 185 HA -0.10 -0.06 0.30 -0.75 4.32 3.70 1xyuA2 LYS 185 HB2 -0.09 0.06 0.14 -0.04 1.87 1.94 1xyuA2 LYS 185 HB3 -0.15 0.10 0.15 -0.04 1.79 1.86 1xyuA2 LYS 185 HG2 -0.09 -0.08 0.03 -0.04 1.46 1.28 1xyuA2 LYS 185 HG3 -0.08 -0.02 0.00 -0.04 1.46 1.32 1xyuA2 LYS 185 HD2 -0.08 -0.02 -0.05 -0.04 1.69 1.50 1xyuA2 LYS 185 HD3 -0.12 0.00 -0.04 -0.04 1.68 1.48 1xyuA2 LYS 185 HE2 -0.18 0.16 -0.28 -0.04 2.99 2.65 1xyuA2 LYS 185 HE3 -0.12 -0.09 -0.33 -0.04 2.99 2.41 1xyuA2 GLN 186 H -0.18 0.67 -0.23 -0.55 8.47 8.19 1xyuA2 GLN 186 HA -0.18 -0.01 0.54 -0.75 4.36 3.95 1xyuA2 GLN 186 HB2 -0.48 0.17 0.19 -0.04 2.15 1.99 1xyuA2 GLN 186 HB3 -0.36 -0.02 -0.06 -0.04 2.02 1.54 1xyuA2 GLN 186 HG2 -0.41 -0.02 0.03 -0.04 2.40 1.95 1xyuA2 GLN 186 HG3 -1.24 -0.02 -0.03 -0.04 2.39 1.05 1xyuA2 GLN 186 HE21 -0.08 -0.00 -0.04 -0.04 6.97 6.80 1xyuA2 GLN 186 HE22 -0.42 -0.01 -0.05 -0.04 7.69 7.17 1xyuA2 HIS 187 H 0.01 0.56 -0.08 -0.55 8.41 8.35 1xyuA2 HIS 187 HA -0.02 0.03 0.46 -0.75 4.63 4.34 1xyuA2 HIS 187 HB2 0.00 0.06 0.16 -0.04 3.26 3.45 1xyuA2 HIS 187 HB3 -0.15 0.04 0.19 -0.04 3.20 3.24 1xyuA2 HIS 187 HD2 0.05 -0.04 -0.02 -0.04 6.97 6.92 1xyuA2 HIS 187 HE1 0.14 0.02 -0.08 -0.04 7.75 7.78 1xyuA2 THR 188 H -0.14 0.68 -0.00 -0.55 8.28 8.26 1xyuA2 THR 188 HA -0.30 -0.02 0.38 -0.75 4.39 3.70 1xyuA2 THR 188 HB -0.15 -0.05 0.02 -0.04 4.32 4.10 1xyuA2 THR 188 HG23 -0.44 0.00 -0.00 -0.04 1.22 0.74 1xyuA2 VAL 189 H -0.09 0.68 -0.13 -0.55 8.24 8.15 1xyuA2 VAL 189 HA -0.05 -0.03 0.41 -0.75 4.13 3.71 1xyuA2 VAL 189 HB -0.08 0.16 0.23 -0.04 2.12 2.39 1xyuA2 VAL 189 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.80 1xyuA2 VAL 189 HG23 -0.07 -0.03 0.05 -0.04 0.95 0.86 1xyuA2 THR 190 H -0.04 0.70 -0.06 -0.55 8.28 8.32 1xyuA2 THR 190 HA -0.01 -0.03 0.44 -0.75 4.39 4.04 1xyuA2 THR 190 HB 0.02 0.19 0.30 -0.04 4.32 4.79 1xyuA2 THR 190 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.14 1xyuA2 THR 191 H -0.05 0.41 -0.54 -0.55 8.28 7.54 1xyuA2 THR 191 HA 0.00 0.07 0.28 -0.75 4.39 3.98 1xyuA2 THR 191 HB 0.05 0.01 0.10 -0.04 4.32 4.44 1xyuA2 THR 191 HG23 0.10 -0.03 -0.07 -0.04 1.22 1.17 1xyuA2 THR 192 H -0.02 0.63 -0.29 -0.55 8.28 8.06 1xyuA2 THR 192 HA 0.00 -0.05 0.44 -0.75 4.39 4.02 1xyuA2 THR 192 HB -0.02 0.06 0.21 -0.04 4.32 4.53 1xyuA2 THR 192 HG23 -0.01 0.01 0.04 -0.04 1.22 1.21 1xyuA2 THR 193 H -0.00 0.34 -0.13 -0.55 8.28 7.94 1xyuA2 THR 193 HA 0.00 0.05 0.44 -0.75 4.39 4.13 1xyuA2 THR 193 HB 0.00 0.16 0.13 -0.04 4.32 4.57 1xyuA2 THR 193 HG23 0.00 -0.01 0.06 -0.04 1.22 1.24 1xyuA2 LYS 194 H 0.01 0.33 -0.67 -0.55 8.42 7.53 1xyuA2 LYS 194 HA 0.00 0.12 0.77 -0.75 4.32 4.45 1xyuA2 LYS 194 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1xyuA2 LYS 194 HB3 0.00 -0.02 0.15 -0.04 1.79 1.88 1xyuA2 LYS 194 HG2 0.01 0.06 -0.30 -0.04 1.46 1.18 1xyuA2 LYS 194 HG3 0.01 0.03 -0.11 -0.04 1.46 1.35 1xyuA2 LYS 194 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1xyuA2 LYS 194 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1xyuA2 LYS 194 HE2 -0.00 0.03 0.04 -0.04 2.99 3.01 1xyuA2 LYS 194 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1xyuA2 GLY 195 H 0.01 0.44 -0.05 -0.55 8.43 8.27 1xyuA2 GLY 195 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1xyuA2 GLY 195 HA3 0.01 0.02 0.47 -0.51 4.01 3.99 1xyuA2 GLU 196 H 0.02 0.48 -0.15 -0.55 8.60 8.41 1xyuA2 GLU 196 HA 0.10 -0.01 0.15 -0.75 4.29 3.78 1xyuA2 GLU 196 HB2 0.03 -0.01 -0.26 -0.04 2.09 1.81 1xyuA2 GLU 196 HB3 0.06 0.05 0.04 -0.04 1.99 2.09 1xyuA2 GLU 196 HG2 0.07 0.08 0.04 -0.04 2.34 2.49 1xyuA2 GLU 196 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 1xyuA2 ASN 197 H 0.20 -0.13 0.17 -0.55 8.53 8.22 1xyuA2 ASN 197 HA 0.00 0.13 0.18 -0.75 4.76 4.31 1xyuA2 ASN 197 HB2 -0.09 0.27 0.03 -0.04 2.88 3.05 1xyuA2 ASN 197 HB3 -0.33 -0.09 -0.10 -0.04 2.79 2.23 1xyuA2 ASN 197 HD21 -0.09 -0.10 -0.05 -0.04 7.03 6.74 1xyuA2 ASN 197 HD22 -0.08 -0.02 0.01 -0.04 7.74 7.61 1xyuA2 PHE 198 H 0.45 -0.05 0.16 -0.55 8.34 8.35 1xyuA2 PHE 198 HA 0.04 0.00 0.19 -0.75 4.62 4.09 1xyuA2 PHE 198 HB2 0.01 -0.01 0.13 -0.04 3.15 3.25 1xyuA2 PHE 198 HB3 0.05 -0.01 -0.02 -0.04 3.06 3.03 1xyuA2 PHE 198 HD2 0.06 -0.11 -0.05 -0.04 7.28 7.13 1xyuA2 PHE 198 HE2 0.06 0.08 -0.06 -0.04 7.38 7.41 1xyuA2 PHE 198 HZ -0.28 0.07 -0.07 -0.04 7.32 7.00 1xyuA2 THR 199 H 0.08 0.07 0.22 -0.55 8.28 8.11 1xyuA2 THR 199 HA 0.04 0.25 0.76 -0.75 4.39 4.69 1xyuA2 THR 199 HB -0.02 -0.05 0.19 -0.04 4.32 4.39 1xyuA2 THR 199 HG23 0.01 0.08 0.08 -0.04 1.22 1.35 1xyuA2 GLU 200 H -0.01 0.24 0.17 -0.55 8.60 8.45 1xyuA2 GLU 200 HA 0.02 0.14 0.37 -0.75 4.29 4.06 1xyuA2 GLU 200 HB2 -0.02 0.06 0.19 -0.04 2.09 2.27 1xyuA2 GLU 200 HB3 -0.03 0.00 0.03 -0.04 1.99 1.95 1xyuA2 GLU 200 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.34 1xyuA2 GLU 200 HG3 -0.00 0.07 0.06 -0.04 2.34 2.43 1xyuA2 THR 201 H -0.09 0.14 -0.11 -0.55 8.28 7.67 1xyuA2 THR 201 HA -0.07 0.05 0.37 -0.75 4.39 3.99 1xyuA2 THR 201 HB -0.35 0.05 0.03 -0.04 4.32 4.01 1xyuA2 THR 201 HG23 -0.54 0.01 -0.06 -0.04 1.22 0.59 1xyuA2 ASP 202 H 0.06 0.11 -0.42 -0.55 8.40 7.61 1xyuA2 ASP 202 HA 0.35 0.10 0.35 -0.75 4.63 4.67 1xyuA2 ASP 202 HB2 0.28 0.04 0.14 -0.04 2.71 3.12 1xyuA2 ASP 202 HB3 0.35 0.12 0.02 -0.04 2.70 3.15 1xyuA2 ILE 203 H 0.15 0.47 -0.15 -0.55 8.25 8.17 1xyuA2 ILE 203 HA 0.09 0.07 0.48 -0.75 4.18 4.06 1xyuA2 ILE 203 HB 0.03 0.07 0.14 -0.04 1.89 2.09 1xyuA2 ILE 203 HG12 0.14 0.13 -0.12 -0.04 1.49 1.61 1xyuA2 ILE 203 HG13 0.02 0.01 -0.06 -0.04 1.21 1.14 1xyuA2 ILE 203 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1xyuA2 ILE 203 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.70 1xyuA2 LYS 204 H 0.01 0.73 -0.01 -0.55 8.42 8.59 1xyuA2 LYS 204 HA -0.02 0.03 0.20 -0.75 4.32 3.77 1xyuA2 LYS 204 HB2 -0.04 0.01 0.12 -0.04 1.87 1.92 1xyuA2 LYS 204 HB3 -0.04 -0.02 -0.05 -0.04 1.79 1.64 1xyuA2 LYS 204 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 1xyuA2 LYS 204 HG3 -0.01 0.06 0.05 -0.04 1.46 1.52 1xyuA2 LYS 204 HD2 0.00 -0.07 -0.10 -0.04 1.69 1.48 1xyuA2 LYS 204 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1xyuA2 LYS 204 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1xyuA2 LYS 204 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xyuA2 ILE 205 H -0.09 0.48 -0.13 -0.55 8.25 7.96 1xyuA2 ILE 205 HA -0.23 0.01 0.58 -0.75 4.18 3.79 1xyuA2 ILE 205 HB -0.03 0.17 0.10 -0.04 1.89 2.09 1xyuA2 ILE 205 HG12 -1.19 -0.05 0.02 -0.04 1.49 0.23 1xyuA2 ILE 205 HG13 -0.33 0.02 0.08 -0.04 1.21 0.94 1xyuA2 ILE 205 HG23 -0.10 0.00 -0.14 -0.04 0.93 0.66 1xyuA2 ILE 205 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 1xyuA2 MET 206 H -0.15 0.44 -0.22 -0.55 8.47 7.99 1xyuA2 MET 206 HA -0.45 0.03 0.42 -0.75 4.52 3.77 1xyuA2 MET 206 HB2 -0.03 0.04 0.14 -0.04 2.15 2.27 1xyuA2 MET 206 HB3 0.02 0.11 0.29 -0.04 2.03 2.41 1xyuA2 MET 206 HG2 -0.03 -0.02 -0.22 -0.04 2.63 2.32 1xyuA2 MET 206 HG3 -0.03 -0.06 -0.04 -0.04 2.56 2.39 1xyuA2 MET 206 HE3 -0.13 -0.01 -0.01 -0.04 2.10 1.92 1xyuA2 GLU 207 H -0.05 0.74 -0.07 -0.55 8.60 8.67 1xyuA2 GLU 207 HA -0.04 -0.01 0.36 -0.75 4.29 3.85 1xyuA2 GLU 207 HB2 -0.03 0.11 0.17 -0.04 2.09 2.30 1xyuA2 GLU 207 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.88 1xyuA2 GLU 207 HG2 -0.04 0.02 0.04 -0.04 2.34 2.32 1xyuA2 GLU 207 HG3 -0.03 -0.05 -0.12 -0.04 2.34 2.10 1xyuA2 ARG 208 H -0.00 0.49 -0.09 -0.55 8.46 8.31 1xyuA2 ARG 208 HA -0.03 -0.02 0.30 -0.75 4.34 3.84 1xyuA2 ARG 208 HB2 0.13 0.12 0.19 -0.04 1.90 2.30 1xyuA2 ARG 208 HB3 0.09 0.06 0.06 -0.04 1.80 1.96 1xyuA2 ARG 208 HG2 -0.22 0.00 -0.01 -0.04 1.67 1.40 1xyuA2 ARG 208 HG3 -0.06 -0.06 0.09 -0.04 1.67 1.61 1xyuA2 ARG 208 HD2 0.00 -0.03 0.03 -0.04 3.22 3.19 1xyuA2 ARG 208 HD3 0.12 -0.00 0.04 -0.04 3.22 3.34 1xyuA2 VAL 209 H -0.07 0.53 -0.27 -0.55 8.24 7.89 1xyuA2 VAL 209 HA -0.07 -0.03 0.55 -0.75 4.13 3.82 1xyuA2 VAL 209 HB -0.16 0.15 0.21 -0.04 2.12 2.27 1xyuA2 VAL 209 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.90 1xyuA2 VAL 209 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.80 1xyuA2 VAL 210 H -0.04 0.81 0.07 -0.55 8.24 8.53 1xyuA2 VAL 210 HA 0.02 -0.01 0.32 -0.75 4.13 3.70 1xyuA2 VAL 210 HB 0.03 -0.11 0.07 -0.04 2.12 2.07 1xyuA2 VAL 210 HG13 -0.01 0.05 0.00 -0.04 0.97 0.98 1xyuA2 VAL 210 HG23 -0.01 0.03 0.02 -0.04 0.95 0.94 1xyuA2 GLU 211 H -0.02 0.60 -0.32 -0.55 8.60 8.31 1xyuA2 GLU 211 HA 0.01 -0.05 0.45 -0.75 4.29 3.96 1xyuA2 GLU 211 HB2 -0.03 0.11 0.10 -0.04 2.09 2.23 1xyuA2 GLU 211 HB3 -0.03 0.17 0.17 -0.04 1.99 2.25 1xyuA2 GLU 211 HG2 -0.00 -0.05 -0.03 -0.04 2.34 2.22 1xyuA2 GLU 211 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.21 1xyuA2 GLN 212 H -0.03 0.55 -0.07 -0.55 8.47 8.37 1xyuA2 GLN 212 HA -0.00 -0.02 0.34 -0.75 4.36 3.93 1xyuA2 GLN 212 HB2 -0.03 0.15 0.20 -0.04 2.15 2.42 1xyuA2 GLN 212 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 1xyuA2 GLN 212 HG2 -0.09 0.19 0.14 -0.04 2.40 2.60 1xyuA2 GLN 212 HG3 -0.12 0.03 0.05 -0.04 2.39 2.30 1xyuA2 GLN 212 HE21 -0.05 0.05 0.03 -0.04 6.97 6.96 1xyuA2 GLN 212 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.59 1xyuA2 MET 213 H 0.02 0.43 -0.13 -0.55 8.47 8.24 1xyuA2 MET 213 HA 0.04 0.05 0.48 -0.75 4.52 4.33 1xyuA2 MET 213 HB2 0.04 0.06 0.05 -0.04 2.15 2.27 1xyuA2 MET 213 HB3 0.05 -0.07 -0.09 -0.04 2.03 1.88 1xyuA2 MET 213 HG2 0.04 0.06 -0.09 -0.04 2.63 2.60 1xyuA2 MET 213 HG3 0.03 -0.04 -0.02 -0.04 2.56 2.48 1xyuA2 MET 213 HE3 0.04 0.03 -0.35 -0.04 2.10 1.79 1xyuA2 CYS 214 H 0.06 0.78 -0.10 -0.55 8.50 8.69 1xyuA2 CYS 214 HA 0.13 -0.07 0.41 -0.75 4.58 4.29 1xyuA2 CYS 214 HB2 0.08 0.11 0.32 -0.04 2.97 3.43 1xyuA2 CYS 214 HB3 0.13 0.27 0.27 -0.04 2.97 3.60 1xyuA2 ILE 215 H 0.07 0.62 -0.10 -0.55 8.25 8.29 1xyuA2 ILE 215 HA 0.15 -0.04 0.42 -0.75 4.18 3.96 1xyuA2 ILE 215 HB 0.04 0.17 0.18 -0.04 1.89 2.24 1xyuA2 ILE 215 HG12 0.07 -0.10 0.02 -0.04 1.49 1.44 1xyuA2 ILE 215 HG13 0.06 0.07 0.08 -0.04 1.21 1.38 1xyuA2 ILE 215 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 1xyuA2 ILE 215 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.72 1xyuA2 THR 216 H 0.04 0.47 -0.26 -0.55 8.28 7.99 1xyuA2 THR 216 HA -0.00 -0.01 0.45 -0.75 4.39 4.08 1xyuA2 THR 216 HB 0.03 0.16 0.21 -0.04 4.32 4.68 1xyuA2 THR 216 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 1xyuA2 GLN 217 H 0.04 0.61 -0.10 -0.55 8.47 8.47 1xyuA2 GLN 217 HA -0.05 -0.01 0.40 -0.75 4.36 3.94 1xyuA2 GLN 217 HB2 -0.02 0.14 0.14 -0.04 2.15 2.37 1xyuA2 GLN 217 HB3 -0.45 -0.06 0.01 -0.04 2.02 1.48 1xyuA2 GLN 217 HG2 0.09 0.26 0.01 -0.04 2.40 2.71 1xyuA2 GLN 217 HG3 0.25 -0.10 -0.06 -0.04 2.39 2.44 1xyuA2 GLN 217 HE21 0.31 -0.02 0.04 -0.04 6.97 7.26 1xyuA2 GLN 217 HE22 0.17 -0.06 0.08 -0.04 7.69 7.85 1xyuA2 TYR 218 H 0.11 0.71 -0.02 -0.55 8.29 8.53 1xyuA2 TYR 218 HA -0.21 -0.02 0.49 -0.75 4.56 4.07 1xyuA2 TYR 218 HB2 0.02 0.03 0.13 -0.04 3.06 3.20 1xyuA2 TYR 218 HB3 -0.07 0.19 0.18 -0.04 2.98 3.23 1xyuA2 TYR 218 HD2 -0.65 -0.01 0.04 -0.04 7.15 6.49 1xyuA2 TYR 218 HE2 -0.31 -0.06 -0.09 -0.04 6.85 6.36 1xyuA2 GLN 219 H -0.09 0.47 -0.32 -0.55 8.47 7.98 1xyuA2 GLN 219 HA -0.46 -0.04 0.32 -0.75 4.36 3.43 1xyuA2 GLN 219 HB2 -0.09 0.25 0.23 -0.04 2.15 2.49 1xyuA2 GLN 219 HB3 -0.13 -0.06 0.06 -0.04 2.02 1.85 1xyuA2 GLN 219 HG2 -0.21 -0.09 0.04 -0.04 2.40 2.10 1xyuA2 GLN 219 HG3 -0.12 0.11 0.10 -0.04 2.39 2.44 1xyuA2 GLN 219 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 1xyuA2 GLN 219 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.57 1xyuA2 ARG 220 H -0.10 0.42 -0.23 -0.55 8.46 8.00 1xyuA2 ARG 220 HA -0.04 0.02 0.41 -0.75 4.34 3.97 1xyuA2 ARG 220 HB2 -0.04 0.11 0.23 -0.04 1.90 2.16 1xyuA2 ARG 220 HB3 0.00 -0.03 0.02 -0.04 1.80 1.76 1xyuA2 ARG 220 HG2 0.00 -0.02 0.03 -0.04 1.67 1.65 1xyuA2 ARG 220 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.61 1xyuA2 ARG 220 HD2 -0.01 0.19 -0.14 -0.04 3.22 3.22 1xyuA2 ARG 220 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 1xyuA2 GLU 221 H -0.09 0.53 0.05 -0.55 8.60 8.55 1xyuA2 GLU 221 HA 0.05 0.03 0.39 -0.75 4.29 4.01 1xyuA2 GLU 221 HB2 -0.02 0.10 0.14 -0.04 2.09 2.28 1xyuA2 GLU 221 HB3 0.06 -0.11 0.02 -0.04 1.99 1.93 1xyuA2 GLU 221 HG2 -0.11 0.12 0.06 -0.04 2.34 2.37 1xyuA2 GLU 221 HG3 0.20 -0.05 0.02 -0.04 2.34 2.47 1xyuA2 SER 222 H -0.18 0.63 -0.21 -0.55 8.46 8.16 1xyuA2 SER 222 HA -0.07 -0.04 0.33 -0.75 4.49 3.95 1xyuA2 SER 222 HB2 -0.57 0.07 0.08 -0.04 3.95 3.49 1xyuA2 SER 222 HB3 -0.36 0.10 0.15 -0.04 3.93 3.77 1xyuA2 GLN 223 H -0.05 0.65 -0.08 -0.55 8.47 8.44 1xyuA2 GLN 223 HA 0.07 -0.06 0.41 -0.75 4.36 4.02 1xyuA2 GLN 223 HB2 -0.02 0.19 0.23 -0.04 2.15 2.52 1xyuA2 GLN 223 HB3 -0.00 -0.07 0.06 -0.04 2.02 1.97 1xyuA2 GLN 223 HG2 -0.09 -0.10 0.07 -0.04 2.40 2.25 1xyuA2 GLN 223 HG3 -0.09 0.17 0.13 -0.04 2.39 2.55 1xyuA2 GLN 223 HE21 -0.09 -0.04 0.01 -0.04 6.97 6.81 1xyuA2 GLN 223 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.59 1xyuA2 ALA 224 H 0.05 0.44 -0.13 -0.55 8.40 8.23 1xyuA2 ALA 224 HA 0.06 -0.02 0.31 -0.75 4.34 3.94 1xyuA2 ALA 224 HB3 0.08 0.02 0.11 -0.04 1.41 1.57 1xyuA2 TYR 225 H 0.20 0.52 -0.19 -0.55 8.29 8.27 1xyuA2 TYR 225 HA 0.00 0.02 0.46 -0.75 4.56 4.29 1xyuA2 TYR 225 HB2 0.01 0.03 0.07 -0.04 3.06 3.13 1xyuA2 TYR 225 HB3 -0.06 0.08 0.12 -0.04 2.98 3.07 1xyuA2 TYR 225 HD2 -0.09 0.01 -0.10 -0.04 7.15 6.93 1xyuA2 TYR 225 HE2 -0.03 -0.04 -0.09 -0.04 6.85 6.65 1xyuA2 TYR 226 H 0.27 0.58 0.01 -0.55 8.29 8.60 1xyuA2 TYR 226 HA 0.05 -0.01 0.46 -0.75 4.56 4.31 1xyuA2 TYR 226 HB2 0.01 0.17 0.25 -0.04 3.06 3.45 1xyuA2 TYR 226 HB3 0.00 -0.16 -0.02 -0.04 2.98 2.77 1xyuA2 TYR 226 HD2 -0.02 0.04 -0.17 -0.04 7.15 6.97 1xyuA2 TYR 226 HE2 -0.04 -0.04 -0.04 -0.04 6.85 6.69 1xyuA2 GLN 227 H 0.16 0.61 0.08 -0.55 8.47 8.77 1xyuA2 GLN 227 HA 0.05 -0.13 0.34 -0.75 4.36 3.87 1xyuA2 GLN 227 HB2 0.03 0.17 0.02 -0.04 2.15 2.33 1xyuA2 GLN 227 HB3 0.02 -0.12 0.10 -0.04 2.02 1.98 1xyuA2 GLN 227 HG2 0.07 0.21 0.11 -0.04 2.40 2.74 1xyuA2 GLN 227 HG3 0.03 0.02 0.08 -0.04 2.39 2.48 1xyuA2 GLN 227 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 1xyuA2 GLN 227 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1xyuA2 ARG 228 H 0.05 0.05 -0.06 -0.55 8.46 7.94 1xyuA2 ARG 228 HA 0.03 0.20 0.48 -0.75 4.34 4.30 1xyuA2 ARG 228 HB2 0.00 -0.09 0.05 -0.04 1.90 1.83 1xyuA2 ARG 228 HB3 0.01 0.01 0.01 -0.04 1.80 1.78 1xyuA2 ARG 228 HG2 0.08 0.07 -0.03 -0.04 1.67 1.75 1xyuA2 ARG 228 HG3 0.02 -0.04 0.00 -0.04 1.67 1.61 1xyuA2 ARG 228 HD2 0.02 -0.03 0.05 -0.04 3.22 3.22 1xyuA2 ARG 228 HD3 0.03 0.08 0.07 -0.04 3.22 3.37 1xyuA2 GLY 229 H 0.01 0.01 -0.58 -0.55 8.43 7.32 1xyuA2 GLY 229 HA2 0.00 0.04 0.26 -0.51 4.01 3.80 1xyuA2 GLY 229 HA3 0.00 0.13 0.59 -0.51 4.01 4.23 1xyuA2 ALA 230 H -0.00 -0.06 -0.08 -0.55 8.40 7.72 1xyuA2 ALA 230 HA -0.01 0.22 0.64 -0.75 4.34 4.43 1xyuA2 ALA 230 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 1xyuA2 SER 231 H -0.01 0.12 0.02 -0.55 8.46 8.05 1xyuA2 SER 231 HA -0.01 0.18 0.10 -0.75 4.49 4.00 1xyuA2 SER 231 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 1xyuA2 SER 231 HB3 -0.01 0.10 0.08 -0.04 3.93 4.07