============================================================================= 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 4.374 -7.913 -9.728 -99.200 -91.000 HIS 20 0.900 -12.155 13.475 -0.198 -99.200 -91.000 PHE 21 1.000 -14.410 5.667 1.038 -99.200 -91.000 TYR 25 0.840 -22.676 2.477 -0.078 -99.200 -91.000 TYR 29 0.840 -19.851 -1.610 4.973 -99.200 -91.000 TYR 30 0.840 -12.096 3.335 5.125 -99.200 -91.000 TYR 35 0.840 -12.803 -5.478 11.394 -99.200 -91.000 TYR 37 0.840 -12.197 -2.936 3.749 -99.200 -91.000 TYR 42 0.840 1.692 -7.365 -1.482 -99.200 -91.000 TYR 43 0.840 7.418 -0.849 -2.715 -99.200 -91.000 HIS 48 0.900 13.180 -4.304 -13.273 -99.200 -91.000 TYR 49 0.840 7.082 0.337 -11.891 -99.200 -91.000 PHE 55 1.000 6.700 2.863 -8.860 -99.200 -91.000 HIS 57 0.900 -4.905 1.074 -14.065 -99.200 -91.000 HIS 67 0.900 -5.750 -8.439 1.635 -99.200 -91.000 PHE 78 1.000 -11.378 -9.260 0.463 -99.200 -91.000 TYR 98 0.840 6.037 7.851 -7.373 -99.200 -91.000 TYR 105 0.840 15.393 5.982 -9.054 -99.200 -91.000 TYR 106 0.840 13.000 13.873 -3.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA13 VAL 121 HA 0.01 -0.07 0.20 -0.75 4.13 3.52 1xyuA13 VAL 121 HB 0.01 -0.02 -0.01 -0.04 2.12 2.07 1xyuA13 VAL 121 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1xyuA13 VAL 121 HG23 0.02 -0.00 -0.00 -0.04 0.95 0.92 1xyuA13 VAL 122 H 0.03 0.13 0.04 -0.55 8.24 7.90 1xyuA13 VAL 122 HA 0.08 0.17 0.28 -0.75 4.13 3.91 1xyuA13 VAL 122 HB 0.13 -0.10 0.06 -0.04 2.12 2.18 1xyuA13 VAL 122 HG13 0.16 0.03 -0.12 -0.04 0.97 1.00 1xyuA13 VAL 122 HG23 0.05 0.08 0.16 -0.04 0.95 1.20 1xyuA13 GLY 123 H 0.04 0.67 0.22 -0.55 8.43 8.81 1xyuA13 GLY 123 HA2 0.02 0.02 0.53 -0.51 4.01 4.07 1xyuA13 GLY 123 HA3 0.02 0.09 0.36 -0.51 4.01 3.98 1xyuA13 GLY 124 H 0.03 0.24 0.26 -0.55 8.43 8.42 1xyuA13 GLY 124 HA2 0.01 0.04 0.26 -0.51 4.01 3.80 1xyuA13 GLY 124 HA3 0.01 0.11 0.40 -0.51 4.01 4.02 1xyuA13 LEU 125 H 0.05 0.35 0.15 -0.55 8.37 8.37 1xyuA13 LEU 125 HA 0.09 0.14 0.76 -0.75 4.35 4.58 1xyuA13 LEU 125 HB2 0.12 0.01 0.10 -0.04 1.64 1.83 1xyuA13 LEU 125 HB3 0.24 -0.08 0.03 -0.04 1.64 1.79 1xyuA13 LEU 125 HG -0.02 0.03 -0.51 -0.04 1.64 1.09 1xyuA13 LEU 125 HD13 -0.04 0.00 -0.16 -0.04 0.93 0.69 1xyuA13 LEU 125 HD23 -0.21 -0.01 0.03 -0.04 0.89 0.67 1xyuA13 GLY 126 H 0.07 0.23 0.20 -0.55 8.43 8.38 1xyuA13 GLY 126 HA2 0.02 -0.00 0.40 -0.51 4.01 3.91 1xyuA13 GLY 126 HA3 0.01 0.05 0.44 -0.51 4.01 4.00 1xyuA13 GLY 127 H -0.01 0.46 -0.39 -0.55 8.43 7.96 1xyuA13 GLY 127 HA2 -0.14 0.06 0.56 -0.51 4.01 3.98 1xyuA13 GLY 127 HA3 -0.28 -0.04 0.33 -0.51 4.01 3.51 1xyuA13 TYR 128 H -0.26 0.02 -0.00 -0.55 8.29 7.50 1xyuA13 TYR 128 HA -0.10 0.13 0.62 -0.75 4.56 4.46 1xyuA13 TYR 128 HB2 -0.01 -0.05 -0.01 -0.04 3.06 2.95 1xyuA13 TYR 128 HB3 0.00 0.04 0.07 -0.04 2.98 3.05 1xyuA13 TYR 128 HD2 -0.08 -0.02 -0.03 -0.04 7.15 6.98 1xyuA13 TYR 128 HE2 -0.13 0.01 -0.02 -0.04 6.85 6.67 1xyuA13 MET 129 H -0.06 0.69 0.41 -0.55 8.47 8.96 1xyuA13 MET 129 HA -0.06 0.13 0.70 -0.75 4.52 4.54 1xyuA13 MET 129 HB2 -0.81 -0.05 -0.12 -0.04 2.15 1.13 1xyuA13 MET 129 HB3 -0.26 -0.01 0.04 -0.04 2.03 1.75 1xyuA13 MET 129 HG2 -0.12 0.24 -0.32 -0.04 2.63 2.39 1xyuA13 MET 129 HG3 -0.21 -0.05 -0.04 -0.04 2.56 2.22 1xyuA13 MET 129 HE3 -0.09 -0.03 -0.18 -0.04 2.10 1.75 1xyuA13 LEU 130 H -0.16 0.29 0.12 -0.55 8.37 8.08 1xyuA13 LEU 130 HA -0.39 0.17 0.89 -0.75 4.35 4.27 1xyuA13 LEU 130 HB2 -0.62 -0.01 -0.16 -0.04 1.64 0.81 1xyuA13 LEU 130 HB3 -0.15 -0.06 0.04 -0.04 1.64 1.43 1xyuA13 LEU 130 HG -0.29 -0.03 -0.13 -0.04 1.64 1.15 1xyuA13 LEU 130 HD13 -0.08 0.01 -0.32 -0.04 0.93 0.49 1xyuA13 LEU 130 HD23 -0.59 0.02 -0.11 -0.04 0.89 0.17 1xyuA13 GLY 131 H -0.03 0.59 0.29 -0.55 8.43 8.74 1xyuA13 GLY 131 HA2 0.12 0.09 0.77 -0.51 4.01 4.48 1xyuA13 GLY 131 HA3 0.21 0.04 0.32 -0.51 4.01 4.06 1xyuA13 SER 132 H 0.05 0.07 0.15 -0.55 8.46 8.18 1xyuA13 SER 132 HA 0.01 0.05 0.36 -0.75 4.49 4.15 1xyuA13 SER 132 HB2 0.02 0.04 0.08 -0.04 3.95 4.06 1xyuA13 SER 132 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 1xyuA13 ALA 133 H 0.02 0.03 0.14 -0.55 8.40 8.03 1xyuA13 ALA 133 HA 0.03 0.09 0.24 -0.75 4.34 3.95 1xyuA13 ALA 133 HB3 0.03 -0.00 0.02 -0.04 1.41 1.42 1xyuA13 MET 134 H 0.03 0.77 0.39 -0.55 8.47 9.12 1xyuA13 MET 134 HA 0.02 0.07 0.74 -0.75 4.52 4.59 1xyuA13 MET 134 HB2 0.02 -0.11 0.13 -0.04 2.15 2.14 1xyuA13 MET 134 HB3 0.02 0.06 -0.14 -0.04 2.03 1.93 1xyuA13 MET 134 HG2 0.03 0.05 -0.02 -0.04 2.63 2.66 1xyuA13 MET 134 HG3 0.03 0.28 -0.16 -0.04 2.56 2.67 1xyuA13 MET 134 HE3 0.02 0.02 -0.05 -0.04 2.10 2.05 1xyuA13 SER 135 H 0.02 0.08 0.12 -0.55 8.46 8.13 1xyuA13 SER 135 HA 0.03 0.07 0.61 -0.75 4.49 4.44 1xyuA13 SER 135 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 1xyuA13 SER 135 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 1xyuA13 ARG 136 H 0.05 0.08 0.16 -0.55 8.46 8.19 1xyuA13 ARG 136 HA 0.10 0.19 0.55 -0.75 4.34 4.42 1xyuA13 ARG 136 HB2 0.06 -0.03 0.15 -0.04 1.90 2.04 1xyuA13 ARG 136 HB3 0.18 -0.09 0.05 -0.04 1.80 1.89 1xyuA13 ARG 136 HG2 0.07 0.04 0.07 -0.04 1.67 1.80 1xyuA13 ARG 136 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 1xyuA13 ARG 136 HD2 0.15 -0.12 -0.02 -0.04 3.22 3.18 1xyuA13 ARG 136 HD3 0.17 0.02 0.03 -0.04 3.22 3.40 1xyuA13 PRO 137 HA 0.03 0.12 0.22 -0.51 4.44 4.29 1xyuA13 PRO 137 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.23 1xyuA13 PRO 137 HB3 0.02 0.06 0.01 -0.04 2.02 2.06 1xyuA13 PRO 137 HG2 0.02 -0.08 0.04 -0.04 2.03 1.97 1xyuA13 PRO 137 HG3 0.03 0.16 0.09 -0.04 2.03 2.26 1xyuA13 PRO 137 HD2 0.13 0.05 0.19 -0.04 3.68 4.01 1xyuA13 PRO 137 HD3 0.06 0.30 0.19 -0.04 3.65 4.17 1xyuA13 LEU 138 H 0.17 0.03 -0.63 -0.55 8.37 7.40 1xyuA13 LEU 138 HA 0.33 -0.04 0.23 -0.75 4.35 4.12 1xyuA13 LEU 138 HB2 0.06 0.20 -0.27 -0.04 1.64 1.60 1xyuA13 LEU 138 HB3 0.05 0.02 -0.00 -0.04 1.64 1.66 1xyuA13 LEU 138 HG 0.08 -0.02 -0.02 -0.04 1.64 1.63 1xyuA13 LEU 138 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1xyuA13 LEU 138 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 1xyuA13 ILE 139 H -0.21 0.01 -0.02 -0.55 8.25 7.47 1xyuA13 ILE 139 HA -0.16 0.17 0.08 -0.75 4.18 3.52 1xyuA13 ILE 139 HB -1.39 -0.07 -0.02 -0.04 1.89 0.37 1xyuA13 ILE 139 HG12 -0.18 0.09 -0.35 -0.04 1.49 1.01 1xyuA13 ILE 139 HG13 -0.38 -0.04 -0.13 -0.04 1.21 0.62 1xyuA13 ILE 139 HG23 -0.33 0.01 -0.21 -0.04 0.93 0.35 1xyuA13 ILE 139 HD13 -0.11 -0.01 -0.21 -0.04 0.88 0.51 1xyuA13 HIS 140 H 0.09 0.17 0.09 -0.55 8.41 8.22 1xyuA13 HIS 140 HA -0.05 0.09 0.53 -0.75 4.63 4.45 1xyuA13 HIS 140 HB2 -0.01 0.02 0.06 -0.04 3.26 3.29 1xyuA13 HIS 140 HB3 -0.04 0.06 0.12 -0.04 3.20 3.30 1xyuA13 HIS 140 HD2 -0.10 -0.09 0.03 -0.04 6.97 6.77 1xyuA13 HIS 140 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.72 1xyuA13 PHE 141 H 0.01 0.44 0.07 -0.55 8.34 8.31 1xyuA13 PHE 141 HA -0.11 0.14 0.43 -0.75 4.62 4.33 1xyuA13 PHE 141 HB2 0.04 0.06 -0.10 -0.04 3.15 3.11 1xyuA13 PHE 141 HB3 -0.05 -0.24 -0.11 -0.04 3.06 2.62 1xyuA13 PHE 141 HD2 0.01 0.12 -0.10 -0.04 7.28 7.27 1xyuA13 PHE 141 HE2 -0.43 0.02 -0.03 -0.04 7.38 6.90 1xyuA13 PHE 141 HZ -0.29 0.09 0.05 -0.04 7.32 7.13 1xyuA13 GLY 142 H 0.15 0.10 0.01 -0.55 8.43 8.15 1xyuA13 GLY 142 HA2 0.04 0.03 0.25 -0.51 4.01 3.81 1xyuA13 GLY 142 HA3 0.00 0.15 0.27 -0.51 4.01 3.93 1xyuA13 ASN 143 H -0.03 -0.18 -0.47 -0.55 8.53 7.30 1xyuA13 ASN 143 HA -0.10 0.29 0.76 -0.75 4.76 4.95 1xyuA13 ASN 143 HB2 -0.35 -0.21 0.10 -0.04 2.88 2.38 1xyuA13 ASN 143 HB3 -0.34 0.00 0.14 -0.04 2.79 2.55 1xyuA13 ASN 143 HD21 -0.24 -0.13 -0.02 -0.04 7.03 6.59 1xyuA13 ASN 143 HD22 -0.09 0.10 -0.03 -0.04 7.74 7.69 1xyuA13 ASP 144 H -0.41 -0.10 0.08 -0.55 8.40 7.42 1xyuA13 ASP 144 HA -0.04 0.32 0.75 -0.75 4.63 4.91 1xyuA13 ASP 144 HB2 -0.17 -0.13 0.16 -0.04 2.71 2.53 1xyuA13 ASP 144 HB3 0.06 0.06 0.00 -0.04 2.70 2.79 1xyuA13 TYR 145 H -0.54 0.09 0.20 -0.55 8.29 7.48 1xyuA13 TYR 145 HA 0.06 0.24 0.57 -0.75 4.56 4.67 1xyuA13 TYR 145 HB2 -0.07 0.04 0.05 -0.04 3.06 3.04 1xyuA13 TYR 145 HB3 -0.04 0.14 0.09 -0.04 2.98 3.13 1xyuA13 TYR 145 HD2 -0.11 0.06 0.04 -0.04 7.15 7.10 1xyuA13 TYR 145 HE2 -0.12 0.07 0.04 -0.04 6.85 6.80 1xyuA13 GLU 146 H -0.46 0.11 0.12 -0.55 8.60 7.83 1xyuA13 GLU 146 HA 0.20 0.06 0.24 -0.75 4.29 4.03 1xyuA13 GLU 146 HB2 -0.36 -0.07 0.03 -0.04 2.09 1.64 1xyuA13 GLU 146 HB3 -1.06 0.12 0.05 -0.04 1.99 1.06 1xyuA13 GLU 146 HG2 -0.14 0.04 0.07 -0.04 2.34 2.26 1xyuA13 GLU 146 HG3 -0.72 -0.11 0.12 -0.04 2.34 1.59 1xyuA13 ASP 147 H 0.05 0.02 -0.73 -0.55 8.40 7.18 1xyuA13 ASP 147 HA 0.25 -0.01 0.36 -0.75 4.63 4.48 1xyuA13 ASP 147 HB2 0.06 -0.21 -0.09 -0.04 2.71 2.43 1xyuA13 ASP 147 HB3 0.08 0.22 -0.10 -0.04 2.70 2.86 1xyuA13 ARG 148 H 0.18 0.36 -0.08 -0.55 8.46 8.38 1xyuA13 ARG 148 HA 0.13 0.19 0.85 -0.75 4.34 4.75 1xyuA13 ARG 148 HB2 0.10 0.05 0.01 -0.04 1.90 2.02 1xyuA13 ARG 148 HB3 0.14 0.01 0.13 -0.04 1.80 2.03 1xyuA13 ARG 148 HG2 0.10 -0.02 -0.23 -0.04 1.67 1.48 1xyuA13 ARG 148 HG3 0.07 -0.00 0.04 -0.04 1.67 1.73 1xyuA13 ARG 148 HD2 0.05 0.03 -0.01 -0.04 3.22 3.26 1xyuA13 ARG 148 HD3 0.07 0.00 -0.01 -0.04 3.22 3.24 1xyuA13 TYR 149 H 0.31 0.58 0.16 -0.55 8.29 8.79 1xyuA13 TYR 149 HA 0.11 0.09 0.27 -0.75 4.56 4.28 1xyuA13 TYR 149 HB2 0.16 0.01 0.01 -0.04 3.06 3.21 1xyuA13 TYR 149 HB3 0.21 -0.13 -0.22 -0.04 2.98 2.80 1xyuA13 TYR 149 HD2 0.14 0.01 -0.14 -0.04 7.15 7.11 1xyuA13 TYR 149 HE2 0.10 0.02 -0.07 -0.04 6.85 6.86 1xyuA13 TYR 150 H 0.45 0.33 -0.23 -0.55 8.29 8.28 1xyuA13 TYR 150 HA 0.27 0.02 0.43 -0.75 4.56 4.52 1xyuA13 TYR 150 HB2 0.48 -0.11 0.11 -0.04 3.06 3.51 1xyuA13 TYR 150 HB3 0.42 0.21 0.11 -0.04 2.98 3.68 1xyuA13 TYR 150 HD2 0.38 0.03 -0.02 -0.04 7.15 7.49 1xyuA13 TYR 150 HE2 0.19 0.01 -0.01 -0.04 6.85 6.99 1xyuA13 ARG 151 H 0.17 0.17 -0.31 -0.55 8.46 7.94 1xyuA13 ARG 151 HA -0.19 0.02 0.31 -0.75 4.34 3.72 1xyuA13 ARG 151 HB2 0.03 0.14 0.15 -0.04 1.90 2.18 1xyuA13 ARG 151 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.80 1xyuA13 ARG 151 HG2 0.16 -0.03 0.10 -0.04 1.67 1.86 1xyuA13 ARG 151 HG3 0.09 -0.00 0.22 -0.04 1.67 1.93 1xyuA13 ARG 151 HD2 0.03 -0.02 0.06 -0.04 3.22 3.26 1xyuA13 ARG 151 HD3 0.05 -0.05 0.05 -0.04 3.22 3.23 1xyuA13 GLU 152 H -0.05 0.30 -0.33 -0.55 8.60 7.97 1xyuA13 GLU 152 HA -0.03 0.16 0.66 -0.75 4.29 4.33 1xyuA13 GLU 152 HB2 -0.08 0.01 0.02 -0.04 2.09 2.01 1xyuA13 GLU 152 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 1xyuA13 GLU 152 HG2 -0.02 0.04 -0.10 -0.04 2.34 2.22 1xyuA13 GLU 152 HG3 -0.01 0.02 -0.07 -0.04 2.34 2.25 1xyuA13 ASN 153 H -0.19 0.40 0.02 -0.55 8.53 8.21 1xyuA13 ASN 153 HA -0.24 0.15 0.79 -0.75 4.76 4.69 1xyuA13 ASN 153 HB2 -0.37 0.07 0.09 -0.04 2.88 2.63 1xyuA13 ASN 153 HB3 -0.43 -0.07 0.09 -0.04 2.79 2.34 1xyuA13 ASN 153 HD21 -1.15 0.40 0.12 -0.04 7.03 6.35 1xyuA13 ASN 153 HD22 -0.87 -0.06 -0.02 -0.04 7.74 6.75 1xyuA13 MET 154 H -0.25 0.55 -0.05 -0.55 8.47 8.17 1xyuA13 MET 154 HA -0.32 -0.03 0.19 -0.75 4.52 3.61 1xyuA13 MET 154 HB2 -0.10 -0.01 0.03 -0.04 2.15 2.03 1xyuA13 MET 154 HB3 -0.74 0.01 0.06 -0.04 2.03 1.32 1xyuA13 MET 154 HG2 -0.38 0.15 0.01 -0.04 2.63 2.36 1xyuA13 MET 154 HG3 -0.12 -0.10 -0.05 -0.04 2.56 2.26 1xyuA13 MET 154 HE3 -0.29 -0.03 -0.03 -0.04 2.10 1.71 1xyuA13 TYR 155 H -0.07 0.14 -0.54 -0.55 8.29 7.27 1xyuA13 TYR 155 HA -0.05 0.07 0.30 -0.75 4.56 4.12 1xyuA13 TYR 155 HB2 -0.05 0.00 0.03 -0.04 3.06 3.01 1xyuA13 TYR 155 HB3 -0.09 -0.00 0.05 -0.04 2.98 2.90 1xyuA13 TYR 155 HD2 -0.10 0.05 -0.18 -0.04 7.15 6.88 1xyuA13 TYR 155 HE2 -0.10 0.03 0.05 -0.04 6.85 6.79 1xyuA13 ARG 156 H -1.08 0.31 -0.26 -0.55 8.46 6.87 1xyuA13 ARG 156 HA -0.14 0.11 0.59 -0.75 4.34 4.15 1xyuA13 ARG 156 HB2 -0.23 -0.04 0.08 -0.04 1.90 1.67 1xyuA13 ARG 156 HB3 -0.62 -0.04 0.05 -0.04 1.80 1.15 1xyuA13 ARG 156 HG2 -1.20 0.06 0.12 -0.04 1.67 0.61 1xyuA13 ARG 156 HG3 -0.77 0.03 -0.04 -0.04 1.67 0.85 1xyuA13 ARG 156 HD2 -0.28 -0.01 0.01 -0.04 3.22 2.90 1xyuA13 ARG 156 HD3 -0.34 -0.06 0.03 -0.04 3.22 2.80 1xyuA13 TYR 157 H -0.25 0.35 -0.30 -0.55 8.29 7.53 1xyuA13 TYR 157 HA 0.17 0.01 0.64 -0.75 4.56 4.62 1xyuA13 TYR 157 HB2 0.10 0.22 0.08 -0.04 3.06 3.41 1xyuA13 TYR 157 HB3 0.08 -0.04 0.10 -0.04 2.98 3.08 1xyuA13 TYR 157 HD2 0.30 0.05 -0.07 -0.04 7.15 7.39 1xyuA13 TYR 157 HE2 0.33 -0.09 -0.09 -0.04 6.85 6.95 1xyuA13 PRO 158 HA 0.12 0.07 0.33 -0.51 4.44 4.45 1xyuA13 PRO 158 HB2 -0.02 0.20 0.08 -0.04 2.28 2.50 1xyuA13 PRO 158 HB3 -0.24 0.01 0.12 -0.04 2.02 1.88 1xyuA13 PRO 158 HG2 -0.11 0.02 0.04 -0.04 2.03 1.94 1xyuA13 PRO 158 HG3 -0.50 -0.00 0.05 -0.04 2.03 1.54 1xyuA13 PRO 158 HD2 -0.02 0.01 0.20 -0.04 3.68 3.84 1xyuA13 PRO 158 HD3 -0.53 0.13 0.17 -0.04 3.65 3.38 1xyuA13 ASN 159 H 0.09 0.01 0.23 -0.55 8.53 8.31 1xyuA13 ASN 159 HA 0.07 0.18 0.71 -0.75 4.76 4.97 1xyuA13 ASN 159 HB2 0.06 0.02 0.15 -0.04 2.88 3.07 1xyuA13 ASN 159 HB3 0.08 0.11 0.00 -0.04 2.79 2.94 1xyuA13 ASN 159 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 1xyuA13 ASN 159 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.73 1xyuA13 GLN 160 H 0.06 0.05 0.19 -0.55 8.47 8.22 1xyuA13 GLN 160 HA 0.03 0.21 0.61 -0.75 4.36 4.46 1xyuA13 GLN 160 HB2 -0.06 0.09 0.01 -0.04 2.15 2.15 1xyuA13 GLN 160 HB3 0.00 0.18 -0.40 -0.04 2.02 1.77 1xyuA13 GLN 160 HG2 0.04 -0.12 -0.19 -0.04 2.40 2.08 1xyuA13 GLN 160 HG3 0.04 -0.03 -0.03 -0.04 2.39 2.33 1xyuA13 GLN 160 HE21 -0.05 0.49 -0.03 -0.04 6.97 7.33 1xyuA13 GLN 160 HE22 -0.02 -0.05 -0.11 -0.04 7.69 7.48 1xyuA13 VAL 161 H 0.00 0.38 0.17 -0.55 8.24 8.24 1xyuA13 VAL 161 HA 0.15 0.11 0.75 -0.75 4.13 4.39 1xyuA13 VAL 161 HB 0.07 -0.01 -0.41 -0.04 2.12 1.73 1xyuA13 VAL 161 HG13 0.10 0.06 -0.27 -0.04 0.97 0.81 1xyuA13 VAL 161 HG23 0.09 -0.00 0.03 -0.04 0.95 1.03 1xyuA13 TYR 162 H 0.30 0.10 0.20 -0.55 8.29 8.34 1xyuA13 TYR 162 HA 0.13 0.24 0.95 -0.75 4.56 5.12 1xyuA13 TYR 162 HB2 0.03 -0.08 0.09 -0.04 3.06 3.06 1xyuA13 TYR 162 HB3 0.05 0.04 0.19 -0.04 2.98 3.22 1xyuA13 TYR 162 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.01 1xyuA13 TYR 162 HE2 0.05 0.00 -0.15 -0.04 6.85 6.71 1xyuA13 TYR 163 H 0.16 0.51 0.34 -0.55 8.29 8.75 1xyuA13 TYR 163 HA 0.09 0.01 0.25 -0.75 4.56 4.15 1xyuA13 TYR 163 HB2 0.12 -0.03 0.18 -0.04 3.06 3.29 1xyuA13 TYR 163 HB3 0.15 0.19 0.27 -0.04 2.98 3.55 1xyuA13 TYR 163 HD2 0.15 0.13 -0.40 -0.04 7.15 7.00 1xyuA13 TYR 163 HE2 0.07 -0.03 -0.15 -0.04 6.85 6.70 1xyuA13 ARG 164 H 0.08 0.20 0.14 -0.55 8.46 8.33 1xyuA13 ARG 164 HA -0.11 0.22 0.80 -0.75 4.34 4.49 1xyuA13 ARG 164 HB2 -0.32 -0.10 -0.03 -0.04 1.90 1.41 1xyuA13 ARG 164 HB3 -0.30 0.11 -0.08 -0.04 1.80 1.50 1xyuA13 ARG 164 HG2 -0.54 0.09 -0.11 -0.04 1.67 1.07 1xyuA13 ARG 164 HG3 -0.30 -0.04 -0.12 -0.04 1.67 1.16 1xyuA13 ARG 164 HD2 -0.92 -0.01 -0.09 -0.04 3.22 2.17 1xyuA13 ARG 164 HD3 -0.31 -0.06 -0.13 -0.04 3.22 2.68 1xyuA13 PRO 165 HA 0.22 0.05 0.36 -0.51 4.44 4.56 1xyuA13 PRO 165 HB2 0.18 -0.09 -0.00 -0.04 2.28 2.33 1xyuA13 PRO 165 HB3 0.10 0.10 0.11 -0.04 2.02 2.29 1xyuA13 PRO 165 HG2 0.13 -0.04 0.08 -0.04 2.03 2.16 1xyuA13 PRO 165 HG3 0.08 0.14 0.08 -0.04 2.03 2.28 1xyuA13 PRO 165 HD2 -0.16 0.06 0.15 -0.04 3.68 3.69 1xyuA13 PRO 165 HD3 -0.07 0.32 0.16 -0.04 3.65 4.02 1xyuA13 VAL 166 H 0.22 0.14 0.22 -0.55 8.24 8.28 1xyuA13 VAL 166 HA 0.20 0.37 0.62 -0.75 4.13 4.57 1xyuA13 VAL 166 HB -0.11 -0.02 0.15 -0.04 2.12 2.11 1xyuA13 VAL 166 HG13 -1.08 0.01 -0.04 -0.04 0.97 -0.19 1xyuA13 VAL 166 HG23 -0.11 -0.00 0.11 -0.04 0.95 0.91 1xyuA13 ASP 167 H 0.10 0.02 -0.19 -0.55 8.40 7.78 1xyuA13 ASP 167 HA 0.22 0.08 0.29 -0.75 4.63 4.48 1xyuA13 ASP 167 HB2 0.13 -0.05 -0.02 -0.04 2.71 2.73 1xyuA13 ASP 167 HB3 0.08 0.05 -0.05 -0.04 2.70 2.74 1xyuA13 HIS 168 H 0.28 0.24 -0.67 -0.55 8.41 7.71 1xyuA13 HIS 168 HA 0.10 0.11 0.35 -0.75 4.63 4.44 1xyuA13 HIS 168 HB2 0.08 -0.11 -0.06 -0.04 3.26 3.13 1xyuA13 HIS 168 HB3 0.11 0.07 -0.04 -0.04 3.20 3.29 1xyuA13 HIS 168 HD2 0.01 0.00 0.08 -0.04 6.97 7.02 1xyuA13 HIS 168 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.65 1xyuA13 TYR 169 H 0.41 0.43 0.09 -0.55 8.29 8.68 1xyuA13 TYR 169 HA 0.13 0.08 0.27 -0.75 4.56 4.29 1xyuA13 TYR 169 HB2 0.11 -0.08 0.07 -0.04 3.06 3.13 1xyuA13 TYR 169 HB3 0.07 0.14 -0.02 -0.04 2.98 3.13 1xyuA13 TYR 169 HD2 0.06 0.06 -0.14 -0.04 7.15 7.09 1xyuA13 TYR 169 HE2 -0.34 -0.03 -0.42 -0.04 6.85 6.03 1xyuA13 SER 170 H 0.09 0.22 0.08 -0.55 8.46 8.30 1xyuA13 SER 170 HA -0.31 0.08 0.75 -0.75 4.49 4.26 1xyuA13 SER 170 HB2 -0.20 0.25 -0.11 -0.04 3.95 3.85 1xyuA13 SER 170 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 1xyuA13 ASN 171 H -0.60 0.44 0.23 -0.55 8.53 8.06 1xyuA13 ASN 171 HA -0.18 0.13 0.32 -0.75 4.76 4.28 1xyuA13 ASN 171 HB2 -0.12 -0.23 0.19 -0.04 2.88 2.69 1xyuA13 ASN 171 HB3 -0.05 0.28 0.31 -0.04 2.79 3.28 1xyuA13 ASN 171 HD21 0.06 0.21 -0.11 -0.04 7.03 7.15 1xyuA13 ASN 171 HD22 0.16 0.01 -0.14 -0.04 7.74 7.72 1xyuA13 GLN 172 H -0.33 0.19 0.16 -0.55 8.47 7.94 1xyuA13 GLN 172 HA -1.08 0.24 0.81 -0.75 4.36 3.58 1xyuA13 GLN 172 HB2 -0.22 0.06 0.11 -0.04 2.15 2.06 1xyuA13 GLN 172 HB3 -0.15 -0.01 0.02 -0.04 2.02 1.84 1xyuA13 GLN 172 HG2 -0.12 -0.03 -0.03 -0.04 2.40 2.18 1xyuA13 GLN 172 HG3 -0.00 0.08 0.03 -0.04 2.39 2.46 1xyuA13 GLN 172 HE21 0.01 0.02 -0.03 -0.04 6.97 6.94 1xyuA13 GLN 172 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1xyuA13 ASN 173 H -0.12 0.12 0.04 -0.55 8.53 8.02 1xyuA13 ASN 173 HA -0.02 0.12 0.11 -0.75 4.76 4.21 1xyuA13 ASN 173 HB2 -0.03 0.00 0.15 -0.04 2.88 2.96 1xyuA13 ASN 173 HB3 0.01 0.07 -0.03 -0.04 2.79 2.80 1xyuA13 ASN 173 HD21 -0.03 -0.01 0.05 -0.04 7.03 7.00 1xyuA13 ASN 173 HD22 -0.03 0.06 0.02 -0.04 7.74 7.75 1xyuA13 ASN 174 H 0.07 0.10 -0.24 -0.55 8.53 7.91 1xyuA13 ASN 174 HA 0.16 0.08 0.61 -0.75 4.76 4.85 1xyuA13 ASN 174 HB2 0.18 0.03 0.02 -0.04 2.88 3.06 1xyuA13 ASN 174 HB3 0.34 0.06 -0.09 -0.04 2.79 3.06 1xyuA13 ASN 174 HD21 0.16 -0.18 0.08 -0.04 7.03 7.05 1xyuA13 ASN 174 HD22 0.04 0.08 -0.02 -0.04 7.74 7.80 1xyuA13 PHE 175 H 0.24 0.06 -0.43 -0.55 8.34 7.65 1xyuA13 PHE 175 HA 0.16 0.03 0.43 -0.75 4.62 4.48 1xyuA13 PHE 175 HB2 -0.42 0.09 0.15 -0.04 3.15 2.93 1xyuA13 PHE 175 HB3 -0.05 0.03 0.16 -0.04 3.06 3.16 1xyuA13 PHE 175 HD2 -0.23 -0.11 0.01 -0.04 7.28 6.91 1xyuA13 PHE 175 HE2 -0.71 -0.01 -0.23 -0.04 7.38 6.39 1xyuA13 PHE 175 HZ -0.24 0.15 -0.17 -0.04 7.32 7.01 1xyuA13 VAL 176 H 0.11 0.02 -0.97 -0.55 8.24 6.86 1xyuA13 VAL 176 HA 0.09 0.16 0.81 -0.75 4.13 4.44 1xyuA13 VAL 176 HB 0.05 0.03 0.06 -0.04 2.12 2.22 1xyuA13 VAL 176 HG13 0.06 -0.00 -0.02 -0.04 0.97 0.96 1xyuA13 VAL 176 HG23 0.05 0.04 -0.16 -0.04 0.95 0.84 1xyuA13 HIS 177 H 0.16 0.60 0.21 -0.55 8.41 8.84 1xyuA13 HIS 177 HA 0.01 0.04 0.15 -0.75 4.63 4.08 1xyuA13 HIS 177 HB2 0.02 0.09 0.21 -0.04 3.26 3.54 1xyuA13 HIS 177 HB3 0.02 -0.02 0.17 -0.04 3.20 3.34 1xyuA13 HIS 177 HD2 0.01 0.01 -0.03 -0.04 6.97 6.90 1xyuA13 HIS 177 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 1xyuA13 ASP 178 H 0.10 0.33 0.02 -0.55 8.40 8.30 1xyuA13 ASP 178 HA -0.09 0.09 0.57 -0.75 4.63 4.44 1xyuA13 ASP 178 HB2 0.02 -0.04 0.10 -0.04 2.71 2.76 1xyuA13 ASP 178 HB3 0.04 0.17 0.04 -0.04 2.70 2.91 1xyuA13 CYS 179 H 0.06 0.15 -0.44 -0.55 8.50 7.73 1xyuA13 CYS 179 HA 0.07 0.01 0.27 -0.75 4.58 4.18 1xyuA13 CYS 179 HB2 0.10 -0.08 -0.07 -0.04 2.97 2.88 1xyuA13 CYS 179 HB3 0.10 0.06 -0.19 -0.04 2.97 2.90 1xyuA13 VAL 180 H 0.03 0.78 -0.02 -0.55 8.24 8.48 1xyuA13 VAL 180 HA 0.00 0.02 0.45 -0.75 4.13 3.84 1xyuA13 VAL 180 HB -0.01 0.07 0.04 -0.04 2.12 2.18 1xyuA13 VAL 180 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 1xyuA13 VAL 180 HG23 0.04 0.01 -0.09 -0.04 0.95 0.86 1xyuA13 ASN 181 H -0.09 0.33 -0.37 -0.55 8.53 7.86 1xyuA13 ASN 181 HA -0.12 -0.03 0.27 -0.75 4.76 4.12 1xyuA13 ASN 181 HB2 -0.21 0.21 0.21 -0.04 2.88 3.05 1xyuA13 ASN 181 HB3 -0.15 0.11 0.11 -0.04 2.79 2.82 1xyuA13 ASN 181 HD21 -0.14 0.02 -0.05 -0.04 7.03 6.82 1xyuA13 ASN 181 HD22 -0.12 -0.02 -0.02 -0.04 7.74 7.54 1xyuA13 ILE 182 H -0.11 0.52 -0.32 -0.55 8.25 7.78 1xyuA13 ILE 182 HA -0.29 0.02 0.62 -0.75 4.18 3.78 1xyuA13 ILE 182 HB -0.11 0.13 0.17 -0.04 1.89 2.04 1xyuA13 ILE 182 HG12 -0.26 0.05 0.01 -0.04 1.49 1.25 1xyuA13 ILE 182 HG13 -0.38 -0.06 -0.05 -0.04 1.21 0.68 1xyuA13 ILE 182 HG23 -0.30 -0.03 -0.11 -0.04 0.93 0.45 1xyuA13 ILE 182 HD13 -0.93 -0.01 0.01 -0.04 0.88 -0.09 1xyuA13 THR 183 H -0.05 0.73 0.09 -0.55 8.28 8.50 1xyuA13 THR 183 HA -0.20 0.00 0.39 -0.75 4.39 3.83 1xyuA13 THR 183 HB 0.02 0.06 0.22 -0.04 4.32 4.58 1xyuA13 THR 183 HG23 0.13 0.01 0.02 -0.04 1.22 1.33 1xyuA13 VAL 184 H -0.10 0.75 -0.08 -0.55 8.24 8.27 1xyuA13 VAL 184 HA -0.14 -0.00 0.41 -0.75 4.13 3.65 1xyuA13 VAL 184 HB -0.11 0.09 0.06 -0.04 2.12 2.11 1xyuA13 VAL 184 HG13 -0.16 -0.02 -0.06 -0.04 0.97 0.69 1xyuA13 VAL 184 HG23 -0.11 -0.01 -0.00 -0.04 0.95 0.78 1xyuA13 LYS 185 H -0.15 0.54 -0.13 -0.55 8.42 8.13 1xyuA13 LYS 185 HA -0.11 -0.05 0.45 -0.75 4.32 3.86 1xyuA13 LYS 185 HB2 -0.14 0.06 0.21 -0.04 1.87 1.96 1xyuA13 LYS 185 HB3 -0.20 0.07 0.28 -0.04 1.79 1.89 1xyuA13 LYS 185 HG2 -0.12 -0.07 -0.05 -0.04 1.46 1.18 1xyuA13 LYS 185 HG3 -0.11 -0.04 0.03 -0.04 1.46 1.30 1xyuA13 LYS 185 HD2 -0.12 -0.02 -0.03 -0.04 1.69 1.48 1xyuA13 LYS 185 HD3 -0.18 -0.02 0.00 -0.04 1.68 1.44 1xyuA13 LYS 185 HE2 -0.28 0.04 0.02 -0.04 2.99 2.73 1xyuA13 LYS 185 HE3 -0.18 -0.02 -0.24 -0.04 2.99 2.51 1xyuA13 GLN 186 H -0.25 0.80 -0.02 -0.55 8.47 8.46 1xyuA13 GLN 186 HA -0.18 -0.02 0.33 -0.75 4.36 3.74 1xyuA13 GLN 186 HB2 -0.54 0.17 0.10 -0.04 2.15 1.84 1xyuA13 GLN 186 HB3 -0.51 0.02 0.02 -0.04 2.02 1.51 1xyuA13 GLN 186 HG2 -0.29 -0.00 -0.02 -0.04 2.40 2.05 1xyuA13 GLN 186 HG3 -0.66 -0.04 -0.08 -0.04 2.39 1.57 1xyuA13 GLN 186 HE21 -0.10 0.01 -0.01 -0.04 6.97 6.84 1xyuA13 GLN 186 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60 1xyuA13 HIS 187 H -0.02 0.63 -0.15 -0.55 8.41 8.32 1xyuA13 HIS 187 HA -0.00 0.02 0.43 -0.75 4.63 4.32 1xyuA13 HIS 187 HB2 -0.08 0.18 0.17 -0.04 3.26 3.49 1xyuA13 HIS 187 HB3 -0.23 -0.03 0.12 -0.04 3.20 3.02 1xyuA13 HIS 187 HD2 -0.07 -0.06 -0.04 -0.04 6.97 6.76 1xyuA13 HIS 187 HE1 0.14 -0.01 -0.04 -0.04 7.75 7.80 1xyuA13 THR 188 H -0.07 0.73 0.05 -0.55 8.28 8.43 1xyuA13 THR 188 HA 0.04 -0.04 0.32 -0.75 4.39 3.96 1xyuA13 THR 188 HB -0.02 -0.06 0.09 -0.04 4.32 4.28 1xyuA13 THR 188 HG23 -0.25 -0.03 0.05 -0.04 1.22 0.94 1xyuA13 VAL 189 H -0.05 0.70 -0.17 -0.55 8.24 8.17 1xyuA13 VAL 189 HA -0.02 -0.00 0.54 -0.75 4.13 3.89 1xyuA13 VAL 189 HB -0.08 0.13 0.12 -0.04 2.12 2.25 1xyuA13 VAL 189 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 1xyuA13 VAL 189 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.80 1xyuA13 THR 190 H -0.05 0.73 0.09 -0.55 8.28 8.50 1xyuA13 THR 190 HA -0.02 0.00 0.53 -0.75 4.39 4.15 1xyuA13 THR 190 HB -0.07 0.19 0.29 -0.04 4.32 4.69 1xyuA13 THR 190 HG23 -0.03 -0.03 -0.04 -0.04 1.22 1.08 1xyuA13 THR 191 H 0.00 0.44 -0.32 -0.55 8.28 7.86 1xyuA13 THR 191 HA 0.01 0.04 0.48 -0.75 4.39 4.17 1xyuA13 THR 191 HB 0.09 -0.11 -0.22 -0.04 4.32 4.04 1xyuA13 THR 191 HG23 0.06 0.01 -0.08 -0.04 1.22 1.18 1xyuA13 THR 192 H 0.02 0.42 -0.05 -0.55 8.28 8.12 1xyuA13 THR 192 HA 0.02 0.08 0.42 -0.75 4.39 4.16 1xyuA13 THR 192 HB 0.01 0.14 0.35 -0.04 4.32 4.78 1xyuA13 THR 192 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1xyuA13 THR 193 H -0.00 0.46 -0.32 -0.55 8.28 7.87 1xyuA13 THR 193 HA -0.00 0.03 0.56 -0.75 4.39 4.22 1xyuA13 THR 193 HB -0.01 0.20 0.14 -0.04 4.32 4.62 1xyuA13 THR 193 HG23 -0.00 -0.02 0.00 -0.04 1.22 1.16 1xyuA13 LYS 194 H -0.00 0.36 -0.24 -0.55 8.42 7.98 1xyuA13 LYS 194 HA -0.00 0.07 0.68 -0.75 4.32 4.31 1xyuA13 LYS 194 HB2 -0.01 0.00 0.10 -0.04 1.87 1.92 1xyuA13 LYS 194 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.81 1xyuA13 LYS 194 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1xyuA13 LYS 194 HG3 -0.01 0.16 0.06 -0.04 1.46 1.63 1xyuA13 LYS 194 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1xyuA13 LYS 194 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1xyuA13 LYS 194 HE2 0.00 0.03 0.01 -0.04 2.99 2.98 1xyuA13 LYS 194 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1xyuA13 GLY 195 H 0.00 0.26 -0.58 -0.55 8.43 7.56 1xyuA13 GLY 195 HA2 0.00 0.06 0.31 -0.51 4.01 3.87 1xyuA13 GLY 195 HA3 -0.00 -0.02 0.54 -0.51 4.01 4.02 1xyuA13 GLU 196 H 0.01 0.61 -0.07 -0.55 8.60 8.60 1xyuA13 GLU 196 HA -0.03 0.13 0.72 -0.75 4.29 4.36 1xyuA13 GLU 196 HB2 -0.00 0.02 0.03 -0.04 2.09 2.09 1xyuA13 GLU 196 HB3 -0.06 -0.06 -0.07 -0.04 1.99 1.76 1xyuA13 GLU 196 HG2 -0.05 -0.00 -0.01 -0.04 2.34 2.24 1xyuA13 GLU 196 HG3 -0.02 0.15 -0.28 -0.04 2.34 2.14 1xyuA13 ASN 197 H -0.06 0.29 0.15 -0.55 8.53 8.36 1xyuA13 ASN 197 HA 0.17 0.09 0.68 -0.75 4.76 4.94 1xyuA13 ASN 197 HB2 0.04 0.10 -0.37 -0.04 2.88 2.61 1xyuA13 ASN 197 HB3 0.02 0.01 -0.07 -0.04 2.79 2.71 1xyuA13 ASN 197 HD21 0.04 0.07 -0.13 -0.04 7.03 6.97 1xyuA13 ASN 197 HD22 0.05 -0.10 -0.06 -0.04 7.74 7.60 1xyuA13 PHE 198 H 0.31 0.09 0.10 -0.55 8.34 8.28 1xyuA13 PHE 198 HA 0.06 0.20 0.52 -0.75 4.62 4.64 1xyuA13 PHE 198 HB2 0.03 0.03 0.10 -0.04 3.15 3.28 1xyuA13 PHE 198 HB3 0.05 -0.20 0.20 -0.04 3.06 3.07 1xyuA13 PHE 198 HD2 0.09 -0.09 -0.10 -0.04 7.28 7.14 1xyuA13 PHE 198 HE2 0.17 0.06 -0.13 -0.04 7.38 7.44 1xyuA13 PHE 198 HZ 0.29 0.11 -0.07 -0.04 7.32 7.61 1xyuA13 THR 199 H 0.27 0.17 0.22 -0.55 8.28 8.39 1xyuA13 THR 199 HA 0.07 0.27 0.58 -0.75 4.39 4.55 1xyuA13 THR 199 HB 0.02 -0.05 0.17 -0.04 4.32 4.42 1xyuA13 THR 199 HG23 0.03 0.08 -0.10 -0.04 1.22 1.19 1xyuA13 GLU 200 H 0.02 0.24 0.15 -0.55 8.60 8.46 1xyuA13 GLU 200 HA 0.01 0.14 0.53 -0.75 4.29 4.22 1xyuA13 GLU 200 HB2 -0.01 0.01 0.19 -0.04 2.09 2.24 1xyuA13 GLU 200 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 1xyuA13 GLU 200 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 1xyuA13 GLU 200 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1xyuA13 THR 201 H -0.02 0.14 -0.03 -0.55 8.28 7.82 1xyuA13 THR 201 HA -0.01 0.09 0.32 -0.75 4.39 4.03 1xyuA13 THR 201 HB -0.06 0.05 0.00 -0.04 4.32 4.26 1xyuA13 THR 201 HG23 -0.17 0.01 0.00 -0.04 1.22 1.02 1xyuA13 ASP 202 H 0.09 0.03 -0.35 -0.55 8.40 7.63 1xyuA13 ASP 202 HA 0.18 0.09 0.37 -0.75 4.63 4.52 1xyuA13 ASP 202 HB2 0.31 -0.15 0.15 -0.04 2.71 2.98 1xyuA13 ASP 202 HB3 0.50 0.12 -0.04 -0.04 2.70 3.24 1xyuA13 ILE 203 H 0.07 0.50 -0.06 -0.55 8.25 8.21 1xyuA13 ILE 203 HA -0.13 0.06 0.42 -0.75 4.18 3.77 1xyuA13 ILE 203 HB -0.01 0.08 0.23 -0.04 1.89 2.15 1xyuA13 ILE 203 HG12 0.07 -0.10 0.12 -0.04 1.49 1.54 1xyuA13 ILE 203 HG13 0.02 -0.02 -0.04 -0.04 1.21 1.14 1xyuA13 ILE 203 HG23 -0.07 -0.00 -0.07 -0.04 0.93 0.75 1xyuA13 ILE 203 HD13 -0.21 0.00 0.02 -0.04 0.88 0.65 1xyuA13 LYS 204 H -0.03 0.60 -0.18 -0.55 8.42 8.25 1xyuA13 LYS 204 HA -0.04 0.04 0.31 -0.75 4.32 3.87 1xyuA13 LYS 204 HB2 -0.03 0.05 0.14 -0.04 1.87 1.99 1xyuA13 LYS 204 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 1xyuA13 LYS 204 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 1xyuA13 LYS 204 HG3 -0.02 0.14 0.06 -0.04 1.46 1.61 1xyuA13 LYS 204 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1xyuA13 LYS 204 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1xyuA13 LYS 204 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1xyuA13 LYS 204 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1xyuA13 ILE 205 H -0.07 0.54 -0.04 -0.55 8.25 8.13 1xyuA13 ILE 205 HA -0.00 -0.02 0.47 -0.75 4.18 3.88 1xyuA13 ILE 205 HB -0.05 0.12 0.17 -0.04 1.89 2.09 1xyuA13 ILE 205 HG12 -0.49 -0.06 0.05 -0.04 1.49 0.96 1xyuA13 ILE 205 HG13 -0.09 0.11 0.11 -0.04 1.21 1.29 1xyuA13 ILE 205 HG23 0.22 -0.00 -0.10 -0.04 0.93 1.00 1xyuA13 ILE 205 HD13 0.20 -0.04 -0.04 -0.04 0.88 0.97 1xyuA13 MET 206 H -0.28 0.63 -0.18 -0.55 8.47 8.09 1xyuA13 MET 206 HA -0.28 0.04 0.46 -0.75 4.52 3.98 1xyuA13 MET 206 HB2 -0.53 -0.00 0.09 -0.04 2.15 1.66 1xyuA13 MET 206 HB3 -0.26 0.09 0.21 -0.04 2.03 2.03 1xyuA13 MET 206 HG2 -0.20 -0.01 -0.17 -0.04 2.63 2.21 1xyuA13 MET 206 HG3 -0.19 -0.03 -0.03 -0.04 2.56 2.28 1xyuA13 MET 206 HE3 -0.63 -0.02 -0.04 -0.04 2.10 1.37 1xyuA13 GLU 207 H -0.11 0.71 -0.01 -0.55 8.60 8.64 1xyuA13 GLU 207 HA -0.06 -0.02 0.43 -0.75 4.29 3.90 1xyuA13 GLU 207 HB2 -0.04 0.11 0.23 -0.04 2.09 2.34 1xyuA13 GLU 207 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.89 1xyuA13 GLU 207 HG2 -0.09 -0.01 0.06 -0.04 2.34 2.25 1xyuA13 GLU 207 HG3 -0.06 -0.02 -0.08 -0.04 2.34 2.13 1xyuA13 ARG 208 H -0.01 0.63 -0.06 -0.55 8.46 8.47 1xyuA13 ARG 208 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 1xyuA13 ARG 208 HB2 0.12 0.16 0.22 -0.04 1.90 2.36 1xyuA13 ARG 208 HB3 0.08 -0.02 -0.01 -0.04 1.80 1.80 1xyuA13 ARG 208 HG2 0.08 -0.02 0.04 -0.04 1.67 1.73 1xyuA13 ARG 208 HG3 0.26 -0.05 -0.01 -0.04 1.67 1.84 1xyuA13 ARG 208 HD2 0.06 -0.01 -0.05 -0.04 3.22 3.18 1xyuA13 ARG 208 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 1xyuA13 VAL 209 H -0.03 0.49 -0.26 -0.55 8.24 7.89 1xyuA13 VAL 209 HA -0.03 -0.03 0.49 -0.75 4.13 3.80 1xyuA13 VAL 209 HB 0.00 0.18 0.21 -0.04 2.12 2.47 1xyuA13 VAL 209 HG13 0.10 -0.00 -0.10 -0.04 0.97 0.93 1xyuA13 VAL 209 HG23 0.00 -0.02 0.03 -0.04 0.95 0.92 1xyuA13 VAL 210 H -0.02 0.69 0.04 -0.55 8.24 8.40 1xyuA13 VAL 210 HA 0.02 0.02 0.40 -0.75 4.13 3.81 1xyuA13 VAL 210 HB -0.03 0.07 0.21 -0.04 2.12 2.33 1xyuA13 VAL 210 HG13 0.02 -0.03 0.01 -0.04 0.97 0.92 1xyuA13 VAL 210 HG23 -0.05 0.02 0.02 -0.04 0.95 0.91 1xyuA13 GLU 211 H 0.01 0.69 -0.26 -0.55 8.60 8.49 1xyuA13 GLU 211 HA 0.04 -0.04 0.43 -0.75 4.29 3.96 1xyuA13 GLU 211 HB2 0.02 0.10 0.09 -0.04 2.09 2.25 1xyuA13 GLU 211 HB3 0.02 0.13 0.17 -0.04 1.99 2.27 1xyuA13 GLU 211 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.24 1xyuA13 GLU 211 HG3 0.04 -0.07 0.01 -0.04 2.34 2.29 1xyuA13 GLN 212 H 0.01 0.42 -0.04 -0.55 8.47 8.32 1xyuA13 GLN 212 HA 0.02 -0.02 0.34 -0.75 4.36 3.95 1xyuA13 GLN 212 HB2 -0.00 0.10 0.13 -0.04 2.15 2.34 1xyuA13 GLN 212 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.04 1xyuA13 GLN 212 HG2 -0.02 0.22 0.15 -0.04 2.40 2.71 1xyuA13 GLN 212 HG3 -0.04 0.00 0.02 -0.04 2.39 2.33 1xyuA13 GLN 212 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 1xyuA13 GLN 212 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1xyuA13 MET 213 H 0.03 0.54 -0.18 -0.55 8.47 8.31 1xyuA13 MET 213 HA 0.03 0.05 0.50 -0.75 4.52 4.34 1xyuA13 MET 213 HB2 0.04 0.05 0.09 -0.04 2.15 2.29 1xyuA13 MET 213 HB3 0.04 -0.06 -0.10 -0.04 2.03 1.88 1xyuA13 MET 213 HG2 0.04 -0.01 -0.04 -0.04 2.63 2.58 1xyuA13 MET 213 HG3 0.04 0.09 -0.13 -0.04 2.56 2.52 1xyuA13 MET 213 HE3 0.05 -0.04 -0.34 -0.04 2.10 1.73 1xyuA13 CYS 214 H 0.06 0.69 -0.07 -0.55 8.50 8.63 1xyuA13 CYS 214 HA 0.10 0.02 0.48 -0.75 4.58 4.43 1xyuA13 CYS 214 HB2 0.08 0.13 0.36 -0.04 2.97 3.50 1xyuA13 CYS 214 HB3 0.12 0.24 0.26 -0.04 2.97 3.56 1xyuA13 ILE 215 H 0.07 0.66 0.02 -0.55 8.25 8.45 1xyuA13 ILE 215 HA 0.17 -0.05 0.43 -0.75 4.18 3.98 1xyuA13 ILE 215 HB 0.05 0.16 0.15 -0.04 1.89 2.21 1xyuA13 ILE 215 HG12 0.05 -0.11 0.01 -0.04 1.49 1.40 1xyuA13 ILE 215 HG13 0.06 0.13 0.08 -0.04 1.21 1.44 1xyuA13 ILE 215 HG23 0.08 -0.03 -0.05 -0.04 0.93 0.89 1xyuA13 ILE 215 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.71 1xyuA13 THR 216 H 0.04 0.43 -0.41 -0.55 8.28 7.79 1xyuA13 THR 216 HA -0.01 -0.02 0.45 -0.75 4.39 4.05 1xyuA13 THR 216 HB 0.00 0.18 0.23 -0.04 4.32 4.70 1xyuA13 THR 216 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.12 1xyuA13 GLN 217 H -0.01 0.61 -0.01 -0.55 8.47 8.52 1xyuA13 GLN 217 HA -0.20 -0.00 0.45 -0.75 4.36 3.85 1xyuA13 GLN 217 HB2 -0.10 0.15 0.21 -0.04 2.15 2.36 1xyuA13 GLN 217 HB3 -0.89 -0.08 -0.02 -0.04 2.02 0.99 1xyuA13 GLN 217 HG2 -0.03 0.12 0.01 -0.04 2.40 2.46 1xyuA13 GLN 217 HG3 0.02 0.03 -0.13 -0.04 2.39 2.26 1xyuA13 GLN 217 HE21 0.04 0.05 -0.05 -0.04 6.97 6.96 1xyuA13 GLN 217 HE22 0.04 -0.04 -0.02 -0.04 7.69 7.63 1xyuA13 TYR 218 H 0.12 0.74 -0.03 -0.55 8.29 8.57 1xyuA13 TYR 218 HA -0.16 -0.04 0.51 -0.75 4.56 4.11 1xyuA13 TYR 218 HB2 0.06 -0.02 0.18 -0.04 3.06 3.24 1xyuA13 TYR 218 HB3 -0.04 0.17 0.22 -0.04 2.98 3.30 1xyuA13 TYR 218 HD2 -0.71 0.05 0.07 -0.04 7.15 6.51 1xyuA13 TYR 218 HE2 -0.32 -0.03 -0.05 -0.04 6.85 6.40 1xyuA13 GLN 219 H -0.10 0.54 -0.27 -0.55 8.47 8.10 1xyuA13 GLN 219 HA -0.49 -0.06 0.39 -0.75 4.36 3.46 1xyuA13 GLN 219 HB2 -0.08 0.17 0.22 -0.04 2.15 2.42 1xyuA13 GLN 219 HB3 -0.10 -0.05 0.02 -0.04 2.02 1.86 1xyuA13 GLN 219 HG2 -0.17 -0.10 0.03 -0.04 2.40 2.13 1xyuA13 GLN 219 HG3 -0.01 0.17 0.06 -0.04 2.39 2.57 1xyuA13 GLN 219 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.89 1xyuA13 GLN 219 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1xyuA13 ARG 220 H -0.14 0.59 -0.10 -0.55 8.46 8.25 1xyuA13 ARG 220 HA -0.09 0.02 0.43 -0.75 4.34 3.94 1xyuA13 ARG 220 HB2 -0.13 0.13 0.23 -0.04 1.90 2.08 1xyuA13 ARG 220 HB3 -0.07 -0.05 0.02 -0.04 1.80 1.67 1xyuA13 ARG 220 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.57 1xyuA13 ARG 220 HG3 -0.06 -0.00 0.05 -0.04 1.67 1.61 1xyuA13 ARG 220 HD2 -0.06 0.08 -0.35 -0.04 3.22 2.85 1xyuA13 ARG 220 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.03 1xyuA13 GLU 221 H -0.17 0.62 -0.03 -0.55 8.60 8.48 1xyuA13 GLU 221 HA -0.02 0.04 0.53 -0.75 4.29 4.09 1xyuA13 GLU 221 HB2 -0.09 0.10 0.23 -0.04 2.09 2.29 1xyuA13 GLU 221 HB3 -0.00 -0.12 0.10 -0.04 1.99 1.94 1xyuA13 GLU 221 HG2 -0.17 0.19 0.06 -0.04 2.34 2.39 1xyuA13 GLU 221 HG3 0.26 -0.07 0.04 -0.04 2.34 2.54 1xyuA13 SER 222 H -0.32 0.75 0.00 -0.55 8.46 8.35 1xyuA13 SER 222 HA -0.06 -0.05 0.41 -0.75 4.49 4.04 1xyuA13 SER 222 HB2 -0.76 -0.03 0.13 -0.04 3.95 3.24 1xyuA13 SER 222 HB3 -0.49 0.15 0.25 -0.04 3.93 3.80 1xyuA13 GLN 223 H -0.12 0.70 -0.23 -0.55 8.47 8.27 1xyuA13 GLN 223 HA -0.66 -0.06 0.33 -0.75 4.36 3.21 1xyuA13 GLN 223 HB2 -0.12 0.19 0.16 -0.04 2.15 2.33 1xyuA13 GLN 223 HB3 -0.21 -0.06 0.11 -0.04 2.02 1.82 1xyuA13 GLN 223 HG2 0.09 -0.09 0.03 -0.04 2.40 2.39 1xyuA13 GLN 223 HG3 -0.05 0.05 -0.02 -0.04 2.39 2.33 1xyuA13 GLN 223 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1xyuA13 GLN 223 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1xyuA13 ALA 224 H -0.08 0.46 -0.36 -0.55 8.40 7.86 1xyuA13 ALA 224 HA -0.12 0.10 0.84 -0.75 4.34 4.40 1xyuA13 ALA 224 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 1xyuA13 TYR 225 H 0.09 0.42 0.12 -0.55 8.29 8.37 1xyuA13 TYR 225 HA -0.01 0.07 0.43 -0.75 4.56 4.29 1xyuA13 TYR 225 HB2 -0.01 0.02 0.03 -0.04 3.06 3.06 1xyuA13 TYR 225 HB3 -0.01 -0.02 0.10 -0.04 2.98 3.01 1xyuA13 TYR 225 HD2 0.03 -0.02 -0.09 -0.04 7.15 7.02 1xyuA13 TYR 225 HE2 0.04 -0.04 -0.11 -0.04 6.85 6.70 1xyuA13 TYR 226 H 0.13 0.70 0.10 -0.55 8.29 8.67 1xyuA13 TYR 226 HA -0.01 0.08 0.42 -0.75 4.56 4.29 1xyuA13 TYR 226 HB2 -0.01 -0.05 0.01 -0.04 3.06 2.96 1xyuA13 TYR 226 HB3 -0.01 0.01 0.08 -0.04 2.98 3.02 1xyuA13 TYR 226 HD2 -0.06 -0.02 -0.44 -0.04 7.15 6.59 1xyuA13 TYR 226 HE2 -0.05 -0.07 -0.12 -0.04 6.85 6.57 1xyuA13 GLN 227 H -0.40 0.13 -0.31 -0.55 8.47 7.34 1xyuA13 GLN 227 HA -0.33 -0.05 0.27 -0.75 4.36 3.50 1xyuA13 GLN 227 HB2 -0.09 0.12 -0.15 -0.04 2.15 1.99 1xyuA13 GLN 227 HB3 -0.08 -0.07 0.08 -0.04 2.02 1.91 1xyuA13 GLN 227 HG2 -0.23 0.04 0.02 -0.04 2.40 2.19 1xyuA13 GLN 227 HG3 -0.11 0.01 0.10 -0.04 2.39 2.36 1xyuA13 GLN 227 HE21 -0.42 0.33 0.22 -0.04 6.97 7.06 1xyuA13 GLN 227 HE22 -0.19 -0.10 0.07 -0.04 7.69 7.43 1xyuA13 ARG 228 H 0.20 0.04 -0.11 -0.55 8.46 8.03 1xyuA13 ARG 228 HA 0.06 0.25 0.78 -0.75 4.34 4.67 1xyuA13 ARG 228 HB2 0.20 -0.07 -0.04 -0.04 1.90 1.95 1xyuA13 ARG 228 HB3 0.07 -0.06 0.14 -0.04 1.80 1.91 1xyuA13 ARG 228 HG2 0.08 0.13 -0.04 -0.04 1.67 1.79 1xyuA13 ARG 228 HG3 0.23 0.07 -0.17 -0.04 1.67 1.76 1xyuA13 ARG 228 HD2 0.01 0.02 -0.01 -0.04 3.22 3.19 1xyuA13 ARG 228 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.06 1xyuA13 GLY 229 H 0.05 0.11 -0.18 -0.55 8.43 7.86 1xyuA13 GLY 229 HA2 0.01 0.09 0.33 -0.51 4.01 3.93 1xyuA13 GLY 229 HA3 0.03 0.12 0.75 -0.51 4.01 4.39 1xyuA13 ALA 230 H 0.07 0.35 -0.36 -0.55 8.40 7.91 1xyuA13 ALA 230 HA 0.04 0.04 0.22 -0.75 4.34 3.89 1xyuA13 ALA 230 HB3 0.14 0.04 0.06 -0.04 1.41 1.61 1xyuA13 SER 231 H 0.02 -0.01 -0.23 -0.55 8.46 7.70 1xyuA13 SER 231 HA 0.01 0.04 0.11 -0.75 4.49 3.90 1xyuA13 SER 231 HB2 0.01 0.13 -0.21 -0.04 3.95 3.84 1xyuA13 SER 231 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89