============================================================================= 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 3.919 -6.264 -9.649 -99.200 -91.000 HIS 20 0.900 -11.693 12.894 -0.982 -99.200 -91.000 PHE 21 1.000 -14.549 5.649 0.661 -99.200 -91.000 TYR 25 0.840 -22.989 2.598 0.343 -99.200 -91.000 TYR 29 0.840 -19.520 -1.344 4.364 -99.200 -91.000 TYR 30 0.840 -12.240 3.808 5.165 -99.200 -91.000 TYR 35 0.840 -12.734 -4.634 12.001 -99.200 -91.000 TYR 37 0.840 -11.508 -2.103 3.680 -99.200 -91.000 TYR 42 0.840 1.744 -8.300 -1.944 -99.200 -91.000 TYR 43 0.840 6.852 -1.391 -2.649 -99.200 -91.000 HIS 48 0.900 11.696 -3.355 -13.872 -99.200 -91.000 TYR 49 0.840 6.707 0.008 -13.167 -99.200 -91.000 PHE 55 1.000 6.482 2.516 -8.595 -99.200 -91.000 HIS 57 0.900 -4.475 0.454 -13.668 -99.200 -91.000 HIS 67 0.900 -5.989 -8.320 1.764 -99.200 -91.000 PHE 78 1.000 -11.893 -8.363 1.155 -99.200 -91.000 TYR 98 0.840 6.503 7.575 -7.236 -99.200 -91.000 TYR 105 0.840 16.150 5.696 -8.606 -99.200 -91.000 TYR 106 0.840 13.080 12.876 -6.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA7 VAL 121 HA 0.00 -0.12 0.21 -0.75 4.13 3.46 1xyuA7 VAL 121 HB 0.00 0.01 -0.03 -0.04 2.12 2.06 1xyuA7 VAL 121 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 1xyuA7 VAL 121 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 1xyuA7 VAL 122 H 0.00 0.13 0.07 -0.55 8.24 7.89 1xyuA7 VAL 122 HA 0.01 0.12 0.66 -0.75 4.13 4.16 1xyuA7 VAL 122 HB -0.00 0.08 0.22 -0.04 2.12 2.38 1xyuA7 VAL 122 HG13 -0.07 -0.02 0.06 -0.04 0.97 0.90 1xyuA7 VAL 122 HG23 0.05 0.04 -0.01 -0.04 0.95 0.99 1xyuA7 GLY 123 H -0.00 0.26 0.10 -0.55 8.43 8.23 1xyuA7 GLY 123 HA2 -0.01 0.12 0.57 -0.51 4.01 4.18 1xyuA7 GLY 123 HA3 -0.01 0.07 0.36 -0.51 4.01 3.93 1xyuA7 GLY 124 H -0.03 0.26 -0.44 -0.55 8.43 7.67 1xyuA7 GLY 124 HA2 -0.03 0.16 0.48 -0.51 4.01 4.11 1xyuA7 GLY 124 HA3 -0.04 0.03 0.20 -0.51 4.01 3.68 1xyuA7 LEU 125 H -0.07 0.09 0.04 -0.55 8.37 7.89 1xyuA7 LEU 125 HA -0.05 0.14 0.63 -0.75 4.35 4.31 1xyuA7 LEU 125 HB2 -0.07 0.13 0.20 -0.04 1.64 1.86 1xyuA7 LEU 125 HB3 0.04 -0.10 0.10 -0.04 1.64 1.63 1xyuA7 LEU 125 HG -0.35 0.02 0.02 -0.04 1.64 1.29 1xyuA7 LEU 125 HD13 -0.45 0.00 -0.02 -0.04 0.93 0.42 1xyuA7 LEU 125 HD23 -0.20 -0.00 -0.07 -0.04 0.89 0.58 1xyuA7 GLY 126 H -0.03 0.20 0.03 -0.55 8.43 8.09 1xyuA7 GLY 126 HA2 -0.02 0.08 0.24 -0.51 4.01 3.80 1xyuA7 GLY 126 HA3 -0.02 0.17 0.25 -0.51 4.01 3.90 1xyuA7 GLY 127 H -0.02 -0.02 -0.35 -0.55 8.43 7.49 1xyuA7 GLY 127 HA2 -0.13 0.14 0.56 -0.51 4.01 4.07 1xyuA7 GLY 127 HA3 -0.25 0.03 0.25 -0.51 4.01 3.53 1xyuA7 TYR 128 H -0.04 0.05 -0.01 -0.55 8.29 7.75 1xyuA7 TYR 128 HA -0.15 0.17 0.38 -0.75 4.56 4.20 1xyuA7 TYR 128 HB2 -0.16 -0.09 0.08 -0.04 3.06 2.85 1xyuA7 TYR 128 HB3 -0.09 0.04 -0.12 -0.04 2.98 2.78 1xyuA7 TYR 128 HD2 -0.09 -0.02 -0.14 -0.04 7.15 6.87 1xyuA7 TYR 128 HE2 -0.08 0.02 -0.08 -0.04 6.85 6.67 1xyuA7 MET 129 H -0.26 0.76 0.44 -0.55 8.47 8.87 1xyuA7 MET 129 HA -0.03 0.07 0.76 -0.75 4.52 4.56 1xyuA7 MET 129 HB2 -0.41 0.01 0.06 -0.04 2.15 1.76 1xyuA7 MET 129 HB3 -0.12 0.02 0.16 -0.04 2.03 2.05 1xyuA7 MET 129 HG2 -0.08 -0.03 -0.16 -0.04 2.63 2.32 1xyuA7 MET 129 HG3 -0.15 0.17 0.03 -0.04 2.56 2.56 1xyuA7 MET 129 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.03 1xyuA7 LEU 130 H -0.01 0.23 0.20 -0.55 8.37 8.24 1xyuA7 LEU 130 HA 0.03 0.17 0.89 -0.75 4.35 4.69 1xyuA7 LEU 130 HB2 0.19 -0.05 -0.08 -0.04 1.64 1.66 1xyuA7 LEU 130 HB3 0.07 0.04 0.05 -0.04 1.64 1.75 1xyuA7 LEU 130 HG -0.02 0.30 -0.06 -0.04 1.64 1.82 1xyuA7 LEU 130 HD13 -0.47 -0.02 -0.14 -0.04 0.93 0.26 1xyuA7 LEU 130 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 1xyuA7 GLY 131 H 0.16 0.14 0.16 -0.55 8.43 8.34 1xyuA7 GLY 131 HA2 0.21 0.17 0.67 -0.51 4.01 4.55 1xyuA7 GLY 131 HA3 0.20 -0.01 0.36 -0.51 4.01 4.04 1xyuA7 SER 132 H 0.07 0.11 0.17 -0.55 8.46 8.26 1xyuA7 SER 132 HA 0.04 0.13 0.36 -0.75 4.49 4.26 1xyuA7 SER 132 HB2 0.03 -0.00 0.17 -0.04 3.95 4.11 1xyuA7 SER 132 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 1xyuA7 ALA 133 H 0.02 -0.03 0.06 -0.55 8.40 7.90 1xyuA7 ALA 133 HA 0.01 0.06 0.34 -0.75 4.34 4.00 1xyuA7 ALA 133 HB3 0.01 0.03 0.20 -0.04 1.41 1.61 1xyuA7 MET 134 H 0.01 0.85 0.36 -0.55 8.47 9.14 1xyuA7 MET 134 HA 0.01 0.05 0.52 -0.75 4.52 4.34 1xyuA7 MET 134 HB2 0.01 -0.04 0.12 -0.04 2.15 2.19 1xyuA7 MET 134 HB3 -0.00 -0.02 -0.03 -0.04 2.03 1.93 1xyuA7 MET 134 HG2 0.02 0.18 -0.22 -0.04 2.63 2.57 1xyuA7 MET 134 HG3 0.01 -0.05 -0.09 -0.04 2.56 2.39 1xyuA7 MET 134 HE3 -0.02 -0.01 -0.09 -0.04 2.10 1.94 1xyuA7 SER 135 H 0.02 0.05 0.10 -0.55 8.46 8.08 1xyuA7 SER 135 HA 0.03 0.14 0.66 -0.75 4.49 4.57 1xyuA7 SER 135 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1xyuA7 SER 135 HB3 0.03 -0.01 0.15 -0.04 3.93 4.05 1xyuA7 ARG 136 H 0.05 0.07 0.09 -0.55 8.46 8.13 1xyuA7 ARG 136 HA 0.11 0.21 0.66 -0.75 4.34 4.56 1xyuA7 ARG 136 HB2 0.08 -0.09 0.01 -0.04 1.90 1.86 1xyuA7 ARG 136 HB3 0.22 0.08 -0.03 -0.04 1.80 2.03 1xyuA7 ARG 136 HG2 0.10 -0.07 -0.03 -0.04 1.67 1.63 1xyuA7 ARG 136 HG3 0.12 -0.05 -0.10 -0.04 1.67 1.60 1xyuA7 ARG 136 HD2 0.35 -0.06 0.02 -0.04 3.22 3.48 1xyuA7 ARG 136 HD3 0.18 0.02 -0.04 -0.04 3.22 3.34 1xyuA7 PRO 137 HA 0.04 0.08 0.62 -0.51 4.44 4.66 1xyuA7 PRO 137 HB2 -0.02 -0.01 -0.07 -0.04 2.28 2.13 1xyuA7 PRO 137 HB3 0.01 0.04 0.00 -0.04 2.02 2.03 1xyuA7 PRO 137 HG2 0.05 -0.07 0.13 -0.04 2.03 2.10 1xyuA7 PRO 137 HG3 0.02 0.18 0.10 -0.04 2.03 2.29 1xyuA7 PRO 137 HD2 0.15 0.09 0.22 -0.04 3.68 4.10 1xyuA7 PRO 137 HD3 0.06 0.25 0.11 -0.04 3.65 4.04 1xyuA7 LEU 138 H 0.02 0.17 0.03 -0.55 8.37 8.05 1xyuA7 LEU 138 HA 0.29 0.14 0.79 -0.75 4.35 4.82 1xyuA7 LEU 138 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 1xyuA7 LEU 138 HB3 0.05 0.01 0.04 -0.04 1.64 1.70 1xyuA7 LEU 138 HG 0.05 0.05 -0.15 -0.04 1.64 1.54 1xyuA7 LEU 138 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1xyuA7 LEU 138 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1xyuA7 ILE 139 H 0.13 0.25 0.01 -0.55 8.25 8.09 1xyuA7 ILE 139 HA -0.33 0.06 0.27 -0.75 4.18 3.42 1xyuA7 ILE 139 HB -0.87 -0.06 -0.07 -0.04 1.89 0.86 1xyuA7 ILE 139 HG12 -0.17 0.11 -0.17 -0.04 1.49 1.22 1xyuA7 ILE 139 HG13 -0.35 -0.01 -0.16 -0.04 1.21 0.64 1xyuA7 ILE 139 HG23 -1.13 -0.01 -0.25 -0.04 0.93 -0.50 1xyuA7 ILE 139 HD13 -0.20 0.00 -0.17 -0.04 0.88 0.47 1xyuA7 HIS 140 H -0.44 0.15 0.11 -0.55 8.41 7.68 1xyuA7 HIS 140 HA -0.11 0.06 0.69 -0.75 4.63 4.52 1xyuA7 HIS 140 HB2 -0.08 0.07 -0.03 -0.04 3.26 3.19 1xyuA7 HIS 140 HB3 -0.07 0.04 0.07 -0.04 3.20 3.19 1xyuA7 HIS 140 HD2 -0.21 -0.03 0.15 -0.04 6.97 6.83 1xyuA7 HIS 140 HE1 -0.05 0.01 0.02 -0.04 7.75 7.68 1xyuA7 PHE 141 H 0.09 0.14 -0.10 -0.55 8.34 7.92 1xyuA7 PHE 141 HA -0.01 0.24 0.61 -0.75 4.62 4.70 1xyuA7 PHE 141 HB2 0.03 -0.09 -0.01 -0.04 3.15 3.03 1xyuA7 PHE 141 HB3 -0.06 -0.14 0.07 -0.04 3.06 2.88 1xyuA7 PHE 141 HD2 0.03 0.04 -0.07 -0.04 7.28 7.24 1xyuA7 PHE 141 HE2 -0.60 0.05 -0.04 -0.04 7.38 6.75 1xyuA7 PHE 141 HZ -0.34 0.13 0.03 -0.04 7.32 7.10 1xyuA7 GLY 142 H 0.19 0.03 0.02 -0.55 8.43 8.13 1xyuA7 GLY 142 HA2 0.04 0.01 0.22 -0.51 4.01 3.77 1xyuA7 GLY 142 HA3 0.04 0.17 0.42 -0.51 4.01 4.13 1xyuA7 ASN 143 H -0.04 -0.21 -0.27 -0.55 8.53 7.46 1xyuA7 ASN 143 HA -0.05 0.26 0.65 -0.75 4.76 4.87 1xyuA7 ASN 143 HB2 -0.32 -0.26 0.17 -0.04 2.88 2.42 1xyuA7 ASN 143 HB3 -0.15 0.08 0.11 -0.04 2.79 2.78 1xyuA7 ASN 143 HD21 -0.08 -0.15 -0.00 -0.04 7.03 6.76 1xyuA7 ASN 143 HD22 0.06 0.14 -0.05 -0.04 7.74 7.84 1xyuA7 ASP 144 H -0.43 -0.09 0.11 -0.55 8.40 7.44 1xyuA7 ASP 144 HA -0.02 0.34 0.85 -0.75 4.63 5.05 1xyuA7 ASP 144 HB2 0.05 -0.12 0.14 -0.04 2.71 2.74 1xyuA7 ASP 144 HB3 0.17 0.06 -0.02 -0.04 2.70 2.87 1xyuA7 TYR 145 H -0.86 -0.01 0.20 -0.55 8.29 7.08 1xyuA7 TYR 145 HA 0.03 0.28 0.51 -0.75 4.56 4.63 1xyuA7 TYR 145 HB2 -0.11 0.06 0.03 -0.04 3.06 3.00 1xyuA7 TYR 145 HB3 -0.05 0.14 0.03 -0.04 2.98 3.06 1xyuA7 TYR 145 HD2 -0.24 0.07 0.04 -0.04 7.15 6.97 1xyuA7 TYR 145 HE2 -0.14 0.08 0.05 -0.04 6.85 6.80 1xyuA7 GLU 146 H -0.69 0.07 0.17 -0.55 8.60 7.60 1xyuA7 GLU 146 HA 0.18 0.07 0.32 -0.75 4.29 4.11 1xyuA7 GLU 146 HB2 -0.19 -0.11 0.06 -0.04 2.09 1.82 1xyuA7 GLU 146 HB3 -0.60 0.15 0.06 -0.04 1.99 1.57 1xyuA7 GLU 146 HG2 -0.57 0.16 0.05 -0.04 2.34 1.94 1xyuA7 GLU 146 HG3 -0.26 0.01 0.10 -0.04 2.34 2.15 1xyuA7 ASP 147 H 0.01 -0.02 -0.48 -0.55 8.40 7.36 1xyuA7 ASP 147 HA 0.19 0.03 0.36 -0.75 4.63 4.45 1xyuA7 ASP 147 HB2 0.04 -0.16 -0.13 -0.04 2.71 2.42 1xyuA7 ASP 147 HB3 0.06 0.15 -0.08 -0.04 2.70 2.80 1xyuA7 ARG 148 H 0.13 0.37 -0.17 -0.55 8.46 8.24 1xyuA7 ARG 148 HA 0.07 0.18 0.81 -0.75 4.34 4.65 1xyuA7 ARG 148 HB2 0.06 0.05 0.01 -0.04 1.90 1.98 1xyuA7 ARG 148 HB3 0.10 0.03 0.14 -0.04 1.80 2.03 1xyuA7 ARG 148 HG2 0.07 -0.02 -0.26 -0.04 1.67 1.42 1xyuA7 ARG 148 HG3 0.03 0.00 0.00 -0.04 1.67 1.67 1xyuA7 ARG 148 HD2 0.05 -0.00 -0.01 -0.04 3.22 3.22 1xyuA7 ARG 148 HD3 0.03 0.02 -0.04 -0.04 3.22 3.18 1xyuA7 TYR 149 H 0.25 0.62 0.16 -0.55 8.29 8.77 1xyuA7 TYR 149 HA 0.06 0.09 0.31 -0.75 4.56 4.27 1xyuA7 TYR 149 HB2 0.13 0.04 -0.02 -0.04 3.06 3.17 1xyuA7 TYR 149 HB3 0.17 -0.17 -0.34 -0.04 2.98 2.60 1xyuA7 TYR 149 HD2 0.11 0.02 -0.18 -0.04 7.15 7.06 1xyuA7 TYR 149 HE2 0.09 0.03 -0.08 -0.04 6.85 6.85 1xyuA7 TYR 150 H 0.35 0.50 -0.24 -0.55 8.29 8.35 1xyuA7 TYR 150 HA 0.22 0.03 0.49 -0.75 4.56 4.55 1xyuA7 TYR 150 HB2 0.19 -0.15 0.09 -0.04 3.06 3.15 1xyuA7 TYR 150 HB3 0.27 0.13 0.08 -0.04 2.98 3.42 1xyuA7 TYR 150 HD2 0.38 0.00 -0.01 -0.04 7.15 7.48 1xyuA7 TYR 150 HE2 0.28 -0.03 0.06 -0.04 6.85 7.12 1xyuA7 ARG 151 H 0.07 0.17 -0.22 -0.55 8.46 7.92 1xyuA7 ARG 151 HA -0.29 0.03 0.26 -0.75 4.34 3.58 1xyuA7 ARG 151 HB2 -0.04 0.09 0.15 -0.04 1.90 2.05 1xyuA7 ARG 151 HB3 -0.08 -0.01 0.07 -0.04 1.80 1.74 1xyuA7 ARG 151 HG2 0.06 -0.07 0.11 -0.04 1.67 1.73 1xyuA7 ARG 151 HG3 0.04 0.04 0.26 -0.04 1.67 1.97 1xyuA7 ARG 151 HD2 -0.02 -0.02 0.06 -0.04 3.22 3.20 1xyuA7 ARG 151 HD3 -0.02 -0.04 0.04 -0.04 3.22 3.16 1xyuA7 GLU 152 H -0.08 0.43 -0.26 -0.55 8.60 8.14 1xyuA7 GLU 152 HA -0.25 0.11 0.58 -0.75 4.29 3.97 1xyuA7 GLU 152 HB2 -0.15 -0.00 0.03 -0.04 2.09 1.93 1xyuA7 GLU 152 HB3 -0.18 -0.01 0.03 -0.04 1.99 1.79 1xyuA7 GLU 152 HG2 -0.09 -0.00 -0.07 -0.04 2.34 2.13 1xyuA7 GLU 152 HG3 -0.03 0.05 -0.10 -0.04 2.34 2.22 1xyuA7 ASN 153 H -0.18 0.46 -0.06 -0.55 8.53 8.20 1xyuA7 ASN 153 HA -0.07 0.12 0.64 -0.75 4.76 4.70 1xyuA7 ASN 153 HB2 -0.26 0.09 0.12 -0.04 2.88 2.79 1xyuA7 ASN 153 HB3 -0.29 -0.07 0.11 -0.04 2.79 2.49 1xyuA7 ASN 153 HD21 -1.24 0.39 0.12 -0.04 7.03 6.25 1xyuA7 ASN 153 HD22 -1.01 -0.09 -0.00 -0.04 7.74 6.60 1xyuA7 MET 154 H -0.13 0.56 -0.12 -0.55 8.47 8.23 1xyuA7 MET 154 HA 0.35 -0.03 0.16 -0.75 4.52 4.24 1xyuA7 MET 154 HB2 0.04 -0.03 0.04 -0.04 2.15 2.16 1xyuA7 MET 154 HB3 -0.64 0.05 -0.02 -0.04 2.03 1.38 1xyuA7 MET 154 HG2 -0.18 0.10 -0.03 -0.04 2.63 2.48 1xyuA7 MET 154 HG3 -0.04 -0.01 -0.19 -0.04 2.56 2.28 1xyuA7 MET 154 HE3 -0.26 -0.02 -0.10 -0.04 2.10 1.67 1xyuA7 TYR 155 H 0.16 0.15 -0.58 -0.55 8.29 7.46 1xyuA7 TYR 155 HA -0.03 0.08 0.40 -0.75 4.56 4.26 1xyuA7 TYR 155 HB2 -0.05 -0.01 0.09 -0.04 3.06 3.06 1xyuA7 TYR 155 HB3 -0.07 -0.01 0.05 -0.04 2.98 2.90 1xyuA7 TYR 155 HD2 -0.12 -0.06 -0.08 -0.04 7.15 6.85 1xyuA7 TYR 155 HE2 -0.12 -0.06 0.02 -0.04 6.85 6.65 1xyuA7 ARG 156 H -0.10 0.55 -0.24 -0.55 8.46 8.13 1xyuA7 ARG 156 HA -0.24 0.14 0.66 -0.75 4.34 4.15 1xyuA7 ARG 156 HB2 -0.29 -0.04 0.13 -0.04 1.90 1.66 1xyuA7 ARG 156 HB3 -0.42 -0.04 0.03 -0.04 1.80 1.33 1xyuA7 ARG 156 HG2 -0.27 -0.01 0.11 -0.04 1.67 1.47 1xyuA7 ARG 156 HG3 -0.78 0.08 -0.14 -0.04 1.67 0.78 1xyuA7 ARG 156 HD2 -0.30 -0.03 -0.01 -0.04 3.22 2.84 1xyuA7 ARG 156 HD3 -0.33 -0.10 -0.05 -0.04 3.22 2.70 1xyuA7 TYR 157 H -0.05 0.32 -0.36 -0.55 8.29 7.65 1xyuA7 TYR 157 HA 0.28 0.06 0.78 -0.75 4.56 4.92 1xyuA7 TYR 157 HB2 0.17 0.21 0.07 -0.04 3.06 3.47 1xyuA7 TYR 157 HB3 0.13 -0.03 0.10 -0.04 2.98 3.14 1xyuA7 TYR 157 HD2 0.40 0.07 0.02 -0.04 7.15 7.59 1xyuA7 TYR 157 HE2 0.42 -0.07 -0.11 -0.04 6.85 7.05 1xyuA7 PRO 158 HA 0.03 0.08 0.30 -0.51 4.44 4.34 1xyuA7 PRO 158 HB2 -0.16 0.08 0.11 -0.04 2.28 2.26 1xyuA7 PRO 158 HB3 -0.55 0.02 0.12 -0.04 2.02 1.57 1xyuA7 PRO 158 HG2 -0.09 0.02 0.07 -0.04 2.03 1.99 1xyuA7 PRO 158 HG3 -0.34 0.01 0.07 -0.04 2.03 1.73 1xyuA7 PRO 158 HD2 0.13 0.03 0.22 -0.04 3.68 4.02 1xyuA7 PRO 158 HD3 -0.28 0.13 0.18 -0.04 3.65 3.64 1xyuA7 ASN 159 H 0.01 0.09 0.17 -0.55 8.53 8.25 1xyuA7 ASN 159 HA 0.03 0.26 0.73 -0.75 4.76 5.03 1xyuA7 ASN 159 HB2 0.02 0.05 0.24 -0.04 2.88 3.15 1xyuA7 ASN 159 HB3 0.04 0.06 0.08 -0.04 2.79 2.93 1xyuA7 ASN 159 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 1xyuA7 ASN 159 HD22 0.01 0.00 -0.04 -0.04 7.74 7.68 1xyuA7 GLN 160 H -0.06 0.25 -0.05 -0.55 8.47 8.06 1xyuA7 GLN 160 HA -0.03 0.08 0.63 -0.75 4.36 4.29 1xyuA7 GLN 160 HB2 -0.15 -0.01 -0.11 -0.04 2.15 1.85 1xyuA7 GLN 160 HB3 -0.07 -0.02 -0.01 -0.04 2.02 1.88 1xyuA7 GLN 160 HG2 -0.01 0.15 -0.42 -0.04 2.40 2.07 1xyuA7 GLN 160 HG3 -0.03 -0.12 -0.30 -0.04 2.39 1.90 1xyuA7 GLN 160 HE21 -0.01 0.03 -0.22 -0.04 6.97 6.73 1xyuA7 GLN 160 HE22 0.01 0.05 -0.07 -0.04 7.69 7.63 1xyuA7 VAL 161 H -0.03 0.24 0.15 -0.55 8.24 8.05 1xyuA7 VAL 161 HA -0.14 0.12 0.51 -0.75 4.13 3.88 1xyuA7 VAL 161 HB 0.03 0.05 0.05 -0.04 2.12 2.20 1xyuA7 VAL 161 HG13 -0.03 0.04 -0.21 -0.04 0.97 0.74 1xyuA7 VAL 161 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.66 1xyuA7 TYR 162 H 0.05 0.15 0.16 -0.55 8.29 8.10 1xyuA7 TYR 162 HA 0.06 0.31 0.83 -0.75 4.56 5.02 1xyuA7 TYR 162 HB2 -0.03 -0.07 0.05 -0.04 3.06 2.98 1xyuA7 TYR 162 HB3 0.02 0.01 -0.11 -0.04 2.98 2.86 1xyuA7 TYR 162 HD2 -0.03 0.06 -0.24 -0.04 7.15 6.90 1xyuA7 TYR 162 HE2 0.01 0.02 -0.12 -0.04 6.85 6.72 1xyuA7 TYR 163 H -0.11 0.70 0.34 -0.55 8.29 8.68 1xyuA7 TYR 163 HA 0.09 0.08 0.71 -0.75 4.56 4.68 1xyuA7 TYR 163 HB2 -0.10 0.03 0.03 -0.04 3.06 2.97 1xyuA7 TYR 163 HB3 0.06 0.04 -0.27 -0.04 2.98 2.76 1xyuA7 TYR 163 HD2 0.09 0.16 -0.29 -0.04 7.15 7.07 1xyuA7 TYR 163 HE2 0.06 -0.07 -0.17 -0.04 6.85 6.63 1xyuA7 ARG 164 H -0.28 0.14 0.13 -0.55 8.46 7.90 1xyuA7 ARG 164 HA -0.28 0.27 0.84 -0.75 4.34 4.41 1xyuA7 ARG 164 HB2 -0.27 -0.06 0.05 -0.04 1.90 1.58 1xyuA7 ARG 164 HB3 -0.19 0.09 -0.04 -0.04 1.80 1.62 1xyuA7 ARG 164 HG2 -0.55 0.12 -0.34 -0.04 1.67 0.86 1xyuA7 ARG 164 HG3 -1.03 -0.12 -0.33 -0.04 1.67 0.15 1xyuA7 ARG 164 HD2 -1.86 -0.05 -0.14 -0.04 3.22 1.13 1xyuA7 ARG 164 HD3 -0.65 -0.02 -0.08 -0.04 3.22 2.44 1xyuA7 PRO 165 HA 0.21 0.06 0.33 -0.51 4.44 4.53 1xyuA7 PRO 165 HB2 0.06 -0.08 -0.00 -0.04 2.28 2.22 1xyuA7 PRO 165 HB3 0.05 0.08 0.10 -0.04 2.02 2.22 1xyuA7 PRO 165 HG2 0.04 -0.01 -0.00 -0.04 2.03 2.02 1xyuA7 PRO 165 HG3 -0.00 0.11 0.07 -0.04 2.03 2.16 1xyuA7 PRO 165 HD2 -0.15 0.09 0.20 -0.04 3.68 3.78 1xyuA7 PRO 165 HD3 -0.12 0.25 0.26 -0.04 3.65 4.00 1xyuA7 VAL 166 H 0.13 0.17 0.14 -0.55 8.24 8.13 1xyuA7 VAL 166 HA 0.11 0.07 0.32 -0.75 4.13 3.88 1xyuA7 VAL 166 HB -0.07 0.01 0.09 -0.04 2.12 2.11 1xyuA7 VAL 166 HG13 -0.60 0.02 -0.11 -0.04 0.97 0.24 1xyuA7 VAL 166 HG23 -0.14 0.00 -0.02 -0.04 0.95 0.75 1xyuA7 ASP 167 H -0.05 0.05 -0.33 -0.55 8.40 7.52 1xyuA7 ASP 167 HA -0.24 0.11 0.22 -0.75 4.63 3.96 1xyuA7 ASP 167 HB2 0.07 0.06 0.14 -0.04 2.71 2.94 1xyuA7 ASP 167 HB3 0.08 -0.01 0.05 -0.04 2.70 2.78 1xyuA7 HIS 168 H 0.05 0.22 -0.76 -0.55 8.41 7.37 1xyuA7 HIS 168 HA 0.06 0.20 0.84 -0.75 4.63 4.98 1xyuA7 HIS 168 HB2 0.05 0.01 -0.17 -0.04 3.26 3.12 1xyuA7 HIS 168 HB3 0.19 -0.07 0.02 -0.04 3.20 3.30 1xyuA7 HIS 168 HD2 0.24 -0.02 -0.20 -0.04 6.97 6.94 1xyuA7 HIS 168 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 1xyuA7 TYR 169 H 0.09 0.13 0.02 -0.55 8.29 7.99 1xyuA7 TYR 169 HA 0.08 0.21 0.68 -0.75 4.56 4.78 1xyuA7 TYR 169 HB2 0.12 -0.01 0.11 -0.04 3.06 3.23 1xyuA7 TYR 169 HB3 0.20 0.06 -0.17 -0.04 2.98 3.03 1xyuA7 TYR 169 HD2 0.16 -0.03 -0.04 -0.04 7.15 7.20 1xyuA7 TYR 169 HE2 -0.11 0.01 -0.06 -0.04 6.85 6.64 1xyuA7 SER 170 H -0.04 0.23 -0.04 -0.55 8.46 8.07 1xyuA7 SER 170 HA -0.38 -0.04 0.22 -0.75 4.49 3.53 1xyuA7 SER 170 HB2 -0.13 -0.04 0.01 -0.04 3.95 3.75 1xyuA7 SER 170 HB3 -0.24 0.25 0.21 -0.04 3.93 4.10 1xyuA7 ASN 171 H -0.37 0.24 0.19 -0.55 8.53 8.04 1xyuA7 ASN 171 HA -0.15 0.18 0.72 -0.75 4.76 4.75 1xyuA7 ASN 171 HB2 0.11 0.11 0.04 -0.04 2.88 3.10 1xyuA7 ASN 171 HB3 -0.02 -0.29 -0.10 -0.04 2.79 2.34 1xyuA7 ASN 171 HD21 0.02 -0.14 0.04 -0.04 7.03 6.90 1xyuA7 ASN 171 HD22 0.03 0.07 0.02 -0.04 7.74 7.83 1xyuA7 GLN 172 H -0.27 0.21 0.12 -0.55 8.47 7.98 1xyuA7 GLN 172 HA -1.10 0.16 0.45 -0.75 4.36 3.12 1xyuA7 GLN 172 HB2 -0.07 0.10 0.12 -0.04 2.15 2.25 1xyuA7 GLN 172 HB3 -0.09 -0.08 0.19 -0.04 2.02 2.01 1xyuA7 GLN 172 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 1xyuA7 GLN 172 HG3 -0.04 -0.05 -0.25 -0.04 2.39 2.01 1xyuA7 GLN 172 HE21 0.22 0.09 0.01 -0.04 6.97 7.25 1xyuA7 GLN 172 HE22 0.14 0.00 -0.00 -0.04 7.69 7.79 1xyuA7 ASN 173 H -0.07 0.18 0.04 -0.55 8.53 8.14 1xyuA7 ASN 173 HA 0.02 0.08 0.25 -0.75 4.76 4.36 1xyuA7 ASN 173 HB2 0.02 0.03 0.10 -0.04 2.88 3.00 1xyuA7 ASN 173 HB3 0.04 0.02 0.04 -0.04 2.79 2.84 1xyuA7 ASN 173 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 1xyuA7 ASN 173 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 1xyuA7 ASN 174 H 0.08 0.16 -0.52 -0.55 8.53 7.70 1xyuA7 ASN 174 HA 0.21 0.02 0.48 -0.75 4.76 4.71 1xyuA7 ASN 174 HB2 0.21 -0.03 0.04 -0.04 2.88 3.06 1xyuA7 ASN 174 HB3 0.49 0.15 0.01 -0.04 2.79 3.40 1xyuA7 ASN 174 HD21 0.17 0.04 0.01 -0.04 7.03 7.20 1xyuA7 ASN 174 HD22 0.05 0.02 0.01 -0.04 7.74 7.78 1xyuA7 PHE 175 H 0.21 0.49 -0.33 -0.55 8.34 8.16 1xyuA7 PHE 175 HA 0.08 0.06 0.72 -0.75 4.62 4.73 1xyuA7 PHE 175 HB2 -0.32 0.20 0.19 -0.04 3.15 3.18 1xyuA7 PHE 175 HB3 -0.00 -0.03 0.14 -0.04 3.06 3.12 1xyuA7 PHE 175 HD2 -0.08 -0.06 -0.11 -0.04 7.28 6.99 1xyuA7 PHE 175 HE2 -0.43 0.00 -0.16 -0.04 7.38 6.75 1xyuA7 PHE 175 HZ -0.23 0.08 -0.29 -0.04 7.32 6.84 1xyuA7 VAL 176 H 0.13 0.23 -0.37 -0.55 8.24 7.68 1xyuA7 VAL 176 HA 0.08 0.20 0.87 -0.75 4.13 4.53 1xyuA7 VAL 176 HB 0.08 -0.02 0.23 -0.04 2.12 2.36 1xyuA7 VAL 176 HG13 0.05 0.01 0.00 -0.04 0.97 1.00 1xyuA7 VAL 176 HG23 0.04 0.07 -0.15 -0.04 0.95 0.87 1xyuA7 HIS 177 H 0.17 0.52 0.26 -0.55 8.41 8.82 1xyuA7 HIS 177 HA 0.02 0.05 0.27 -0.75 4.63 4.22 1xyuA7 HIS 177 HB2 0.03 0.03 0.16 -0.04 3.26 3.43 1xyuA7 HIS 177 HB3 0.04 0.01 0.19 -0.04 3.20 3.41 1xyuA7 HIS 177 HD2 0.02 0.01 -0.06 -0.04 6.97 6.89 1xyuA7 HIS 177 HE1 0.00 0.02 -0.02 -0.04 7.75 7.70 1xyuA7 ASP 178 H 0.12 0.19 -0.10 -0.55 8.40 8.06 1xyuA7 ASP 178 HA -0.19 0.05 0.28 -0.75 4.63 4.01 1xyuA7 ASP 178 HB2 0.12 -0.02 0.15 -0.04 2.71 2.92 1xyuA7 ASP 178 HB3 0.14 0.16 0.06 -0.04 2.70 3.02 1xyuA7 CYS 179 H 0.03 0.11 -0.66 -0.55 8.50 7.43 1xyuA7 CYS 179 HA 0.04 0.11 0.53 -0.75 4.58 4.51 1xyuA7 CYS 179 HB2 0.07 -0.08 0.09 -0.04 2.97 3.02 1xyuA7 CYS 179 HB3 0.07 0.18 -0.06 -0.04 2.97 3.11 1xyuA7 VAL 180 H -0.01 0.70 -0.02 -0.55 8.24 8.36 1xyuA7 VAL 180 HA -0.03 0.00 0.58 -0.75 4.13 3.93 1xyuA7 VAL 180 HB -0.04 0.08 0.12 -0.04 2.12 2.24 1xyuA7 VAL 180 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.87 1xyuA7 VAL 180 HG23 0.01 0.03 -0.05 -0.04 0.95 0.89 1xyuA7 ASN 181 H -0.18 0.69 -0.07 -0.55 8.53 8.42 1xyuA7 ASN 181 HA -0.13 -0.04 0.24 -0.75 4.76 4.07 1xyuA7 ASN 181 HB2 -0.45 0.06 0.08 -0.04 2.88 2.53 1xyuA7 ASN 181 HB3 -0.23 0.15 0.08 -0.04 2.79 2.75 1xyuA7 ASN 181 HD21 -0.15 -0.00 -0.04 -0.04 7.03 6.80 1xyuA7 ASN 181 HD22 -0.09 -0.01 -0.03 -0.04 7.74 7.57 1xyuA7 ILE 182 H -0.14 0.37 -0.43 -0.55 8.25 7.50 1xyuA7 ILE 182 HA -0.20 0.08 0.88 -0.75 4.18 4.18 1xyuA7 ILE 182 HB -0.24 0.16 0.18 -0.04 1.89 1.95 1xyuA7 ILE 182 HG12 -0.40 0.04 -0.05 -0.04 1.49 1.04 1xyuA7 ILE 182 HG13 -1.38 -0.04 -0.02 -0.04 1.21 -0.28 1xyuA7 ILE 182 HG23 -0.35 -0.03 -0.14 -0.04 0.93 0.37 1xyuA7 ILE 182 HD13 -0.49 -0.01 0.02 -0.04 0.88 0.36 1xyuA7 THR 183 H -0.02 0.79 0.15 -0.55 8.28 8.66 1xyuA7 THR 183 HA 0.21 -0.02 0.37 -0.75 4.39 4.20 1xyuA7 THR 183 HB -0.01 0.05 0.27 -0.04 4.32 4.59 1xyuA7 THR 183 HG23 -0.09 -0.00 0.06 -0.04 1.22 1.15 1xyuA7 VAL 184 H -0.04 0.68 0.00 -0.55 8.24 8.34 1xyuA7 VAL 184 HA -0.06 0.03 0.47 -0.75 4.13 3.82 1xyuA7 VAL 184 HB -0.06 0.07 0.07 -0.04 2.12 2.16 1xyuA7 VAL 184 HG13 -0.07 -0.02 -0.06 -0.04 0.97 0.78 1xyuA7 VAL 184 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 1xyuA7 LYS 185 H -0.06 0.26 -0.25 -0.55 8.42 7.81 1xyuA7 LYS 185 HA -0.05 -0.05 0.28 -0.75 4.32 3.75 1xyuA7 LYS 185 HB2 -0.08 0.13 0.20 -0.04 1.87 2.07 1xyuA7 LYS 185 HB3 -0.10 0.10 0.24 -0.04 1.79 2.00 1xyuA7 LYS 185 HG2 -0.06 -0.09 0.02 -0.04 1.46 1.29 1xyuA7 LYS 185 HG3 -0.07 0.01 0.05 -0.04 1.46 1.40 1xyuA7 LYS 185 HD2 -0.09 0.04 -0.27 -0.04 1.69 1.33 1xyuA7 LYS 185 HD3 -0.07 -0.03 -0.08 -0.04 1.68 1.46 1xyuA7 LYS 185 HE2 -0.16 0.03 0.05 -0.04 2.99 2.87 1xyuA7 LYS 185 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.80 1xyuA7 GLN 186 H -0.03 0.87 -0.02 -0.55 8.47 8.75 1xyuA7 GLN 186 HA -0.03 -0.03 0.35 -0.75 4.36 3.90 1xyuA7 GLN 186 HB2 0.02 0.19 0.08 -0.04 2.15 2.40 1xyuA7 GLN 186 HB3 0.17 -0.01 -0.07 -0.04 2.02 2.06 1xyuA7 GLN 186 HG2 -0.16 -0.03 0.03 -0.04 2.40 2.21 1xyuA7 GLN 186 HG3 -0.35 -0.01 0.00 -0.04 2.39 1.99 1xyuA7 GLN 186 HE21 -0.05 -0.03 0.05 -0.04 6.97 6.90 1xyuA7 GLN 186 HE22 -0.07 -0.00 -0.01 -0.04 7.69 7.56 1xyuA7 HIS 187 H 0.11 0.47 -0.38 -0.55 8.41 8.08 1xyuA7 HIS 187 HA 0.03 0.03 0.67 -0.75 4.63 4.60 1xyuA7 HIS 187 HB2 -0.02 0.20 0.23 -0.04 3.26 3.64 1xyuA7 HIS 187 HB3 -0.18 -0.01 0.20 -0.04 3.20 3.17 1xyuA7 HIS 187 HD2 -0.14 -0.05 0.01 -0.04 6.97 6.75 1xyuA7 HIS 187 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.72 1xyuA7 THR 188 H -0.05 0.67 0.09 -0.55 8.28 8.44 1xyuA7 THR 188 HA -0.16 -0.02 0.24 -0.75 4.39 3.70 1xyuA7 THR 188 HB -0.07 -0.05 0.03 -0.04 4.32 4.20 1xyuA7 THR 188 HG23 -0.30 -0.00 -0.01 -0.04 1.22 0.87 1xyuA7 VAL 189 H -0.03 0.73 -0.10 -0.55 8.24 8.29 1xyuA7 VAL 189 HA -0.02 -0.01 0.46 -0.75 4.13 3.80 1xyuA7 VAL 189 HB -0.02 0.08 0.14 -0.04 2.12 2.28 1xyuA7 VAL 189 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.80 1xyuA7 VAL 189 HG23 -0.04 -0.02 -0.03 -0.04 0.95 0.81 1xyuA7 THR 190 H 0.00 0.61 -0.06 -0.55 8.28 8.28 1xyuA7 THR 190 HA -0.00 -0.02 0.51 -0.75 4.39 4.13 1xyuA7 THR 190 HB 0.02 0.22 0.34 -0.04 4.32 4.86 1xyuA7 THR 190 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 1xyuA7 THR 191 H -0.05 0.47 -0.41 -0.55 8.28 7.74 1xyuA7 THR 191 HA -0.01 0.07 0.34 -0.75 4.39 4.03 1xyuA7 THR 191 HB 0.06 0.03 0.06 -0.04 4.32 4.43 1xyuA7 THR 191 HG23 0.18 -0.03 -0.02 -0.04 1.22 1.30 1xyuA7 THR 192 H -0.00 0.48 -0.38 -0.55 8.28 7.83 1xyuA7 THR 192 HA 0.01 -0.06 0.43 -0.75 4.39 4.02 1xyuA7 THR 192 HB -0.00 0.11 0.25 -0.04 4.32 4.63 1xyuA7 THR 192 HG23 -0.00 -0.03 0.02 -0.04 1.22 1.16 1xyuA7 THR 193 H -0.00 0.40 -0.27 -0.55 8.28 7.86 1xyuA7 THR 193 HA -0.00 0.01 0.33 -0.75 4.39 3.97 1xyuA7 THR 193 HB -0.00 0.18 0.10 -0.04 4.32 4.55 1xyuA7 THR 193 HG23 -0.00 -0.02 0.06 -0.04 1.22 1.22 1xyuA7 LYS 194 H 0.00 0.41 -0.58 -0.55 8.42 7.70 1xyuA7 LYS 194 HA -0.01 0.11 0.75 -0.75 4.32 4.42 1xyuA7 LYS 194 HB2 0.00 0.06 0.08 -0.04 1.87 1.97 1xyuA7 LYS 194 HB3 -0.01 -0.02 0.15 -0.04 1.79 1.86 1xyuA7 LYS 194 HG2 -0.01 0.07 -0.28 -0.04 1.46 1.20 1xyuA7 LYS 194 HG3 -0.01 0.01 -0.17 -0.04 1.46 1.25 1xyuA7 LYS 194 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1xyuA7 LYS 194 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 1xyuA7 LYS 194 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1xyuA7 LYS 194 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xyuA7 GLY 195 H 0.01 0.38 -0.10 -0.55 8.43 8.17 1xyuA7 GLY 195 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1xyuA7 GLY 195 HA3 0.00 0.01 0.39 -0.51 4.01 3.91 1xyuA7 GLU 196 H 0.03 0.44 -0.16 -0.55 8.60 8.37 1xyuA7 GLU 196 HA 0.13 -0.02 0.18 -0.75 4.29 3.82 1xyuA7 GLU 196 HB2 0.06 0.15 -0.16 -0.04 2.09 2.10 1xyuA7 GLU 196 HB3 0.14 -0.15 0.13 -0.04 1.99 2.07 1xyuA7 GLU 196 HG2 0.06 -0.03 -0.05 -0.04 2.34 2.28 1xyuA7 GLU 196 HG3 0.06 0.08 -0.16 -0.04 2.34 2.27 1xyuA7 ASN 197 H 0.11 0.09 0.18 -0.55 8.53 8.36 1xyuA7 ASN 197 HA -0.01 0.05 0.32 -0.75 4.76 4.36 1xyuA7 ASN 197 HB2 -0.08 0.25 0.31 -0.04 2.88 3.33 1xyuA7 ASN 197 HB3 -0.24 -0.04 0.12 -0.04 2.79 2.59 1xyuA7 ASN 197 HD21 -0.09 -0.07 0.01 -0.04 7.03 6.85 1xyuA7 ASN 197 HD22 -0.08 0.10 0.04 -0.04 7.74 7.76 1xyuA7 PHE 198 H 0.31 0.10 -0.00 -0.55 8.34 8.19 1xyuA7 PHE 198 HA 0.09 0.02 0.36 -0.75 4.62 4.33 1xyuA7 PHE 198 HB2 0.06 0.00 0.03 -0.04 3.15 3.20 1xyuA7 PHE 198 HB3 0.09 -0.06 0.00 -0.04 3.06 3.05 1xyuA7 PHE 198 HD2 0.12 -0.10 -0.10 -0.04 7.28 7.16 1xyuA7 PHE 198 HE2 0.17 0.05 -0.07 -0.04 7.38 7.50 1xyuA7 PHE 198 HZ 0.20 0.17 0.02 -0.04 7.32 7.67 1xyuA7 THR 199 H 0.22 0.06 0.27 -0.55 8.28 8.29 1xyuA7 THR 199 HA 0.09 0.25 0.75 -0.75 4.39 4.73 1xyuA7 THR 199 HB 0.04 -0.07 0.16 -0.04 4.32 4.41 1xyuA7 THR 199 HG23 0.04 0.12 -0.12 -0.04 1.22 1.22 1xyuA7 GLU 200 H 0.05 0.28 0.16 -0.55 8.60 8.54 1xyuA7 GLU 200 HA 0.06 0.11 0.28 -0.75 4.29 3.98 1xyuA7 GLU 200 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 1xyuA7 GLU 200 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 1xyuA7 GLU 200 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 1xyuA7 GLU 200 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1xyuA7 THR 201 H 0.02 0.13 -0.11 -0.55 8.28 7.77 1xyuA7 THR 201 HA 0.02 0.08 0.46 -0.75 4.39 4.20 1xyuA7 THR 201 HB -0.02 0.00 0.03 -0.04 4.32 4.29 1xyuA7 THR 201 HG23 -0.22 0.01 -0.06 -0.04 1.22 0.90 1xyuA7 ASP 202 H 0.15 0.16 -0.25 -0.55 8.40 7.91 1xyuA7 ASP 202 HA 0.38 0.08 0.31 -0.75 4.63 4.64 1xyuA7 ASP 202 HB2 0.24 -0.03 0.15 -0.04 2.71 3.03 1xyuA7 ASP 202 HB3 0.36 -0.07 0.21 -0.04 2.70 3.16 1xyuA7 ILE 203 H 0.19 0.60 0.01 -0.55 8.25 8.50 1xyuA7 ILE 203 HA 0.11 0.05 0.41 -0.75 4.18 3.99 1xyuA7 ILE 203 HB 0.08 0.09 0.08 -0.04 1.89 2.09 1xyuA7 ILE 203 HG12 0.20 -0.03 -0.07 -0.04 1.49 1.54 1xyuA7 ILE 203 HG13 0.08 -0.01 -0.19 -0.04 1.21 1.05 1xyuA7 ILE 203 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 1xyuA7 ILE 203 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.76 1xyuA7 LYS 204 H 0.06 0.43 -0.27 -0.55 8.42 8.08 1xyuA7 LYS 204 HA 0.02 0.03 0.29 -0.75 4.32 3.91 1xyuA7 LYS 204 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 1xyuA7 LYS 204 HB3 0.03 0.15 0.26 -0.04 1.79 2.19 1xyuA7 LYS 204 HG2 -0.03 0.00 -0.08 -0.04 1.46 1.31 1xyuA7 LYS 204 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 1xyuA7 LYS 204 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1xyuA7 LYS 204 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1xyuA7 LYS 204 HE2 0.04 -0.00 0.00 -0.04 2.99 3.00 1xyuA7 LYS 204 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 1xyuA7 ILE 205 H -0.02 0.41 -0.11 -0.55 8.25 7.98 1xyuA7 ILE 205 HA -0.14 0.01 0.52 -0.75 4.18 3.80 1xyuA7 ILE 205 HB 0.04 0.13 0.16 -0.04 1.89 2.18 1xyuA7 ILE 205 HG12 -0.98 -0.06 0.04 -0.04 1.49 0.45 1xyuA7 ILE 205 HG13 -0.16 0.18 0.12 -0.04 1.21 1.30 1xyuA7 ILE 205 HG23 -0.17 0.00 -0.11 -0.04 0.93 0.62 1xyuA7 ILE 205 HD13 0.11 -0.03 -0.04 -0.04 0.88 0.88 1xyuA7 MET 206 H -0.16 0.62 -0.06 -0.55 8.47 8.33 1xyuA7 MET 206 HA -0.61 0.03 0.38 -0.75 4.52 3.57 1xyuA7 MET 206 HB2 -0.07 0.04 0.11 -0.04 2.15 2.18 1xyuA7 MET 206 HB3 -0.01 0.06 0.22 -0.04 2.03 2.26 1xyuA7 MET 206 HG2 -0.07 -0.02 -0.19 -0.04 2.63 2.31 1xyuA7 MET 206 HG3 -0.08 -0.04 0.00 -0.04 2.56 2.40 1xyuA7 MET 206 HE3 -0.26 -0.02 -0.02 -0.04 2.10 1.76 1xyuA7 GLU 207 H -0.05 0.72 -0.11 -0.55 8.60 8.62 1xyuA7 GLU 207 HA -0.04 -0.02 0.43 -0.75 4.29 3.90 1xyuA7 GLU 207 HB2 0.00 0.15 0.20 -0.04 2.09 2.40 1xyuA7 GLU 207 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 1xyuA7 GLU 207 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.28 1xyuA7 GLU 207 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.24 1xyuA7 ARG 208 H 0.01 0.51 -0.07 -0.55 8.46 8.36 1xyuA7 ARG 208 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 1xyuA7 ARG 208 HB2 0.15 0.13 0.21 -0.04 1.90 2.35 1xyuA7 ARG 208 HB3 0.09 0.04 0.05 -0.04 1.80 1.94 1xyuA7 ARG 208 HG2 -0.13 -0.02 -0.00 -0.04 1.67 1.48 1xyuA7 ARG 208 HG3 -0.00 -0.05 0.09 -0.04 1.67 1.67 1xyuA7 ARG 208 HD2 0.06 -0.03 0.03 -0.04 3.22 3.24 1xyuA7 ARG 208 HD3 0.21 0.02 0.03 -0.04 3.22 3.43 1xyuA7 VAL 209 H -0.08 0.51 -0.27 -0.55 8.24 7.84 1xyuA7 VAL 209 HA -0.06 0.00 0.55 -0.75 4.13 3.86 1xyuA7 VAL 209 HB -0.20 0.10 0.21 -0.04 2.12 2.19 1xyuA7 VAL 209 HG13 0.08 0.00 -0.02 -0.04 0.97 0.99 1xyuA7 VAL 209 HG23 -0.16 0.01 0.01 -0.04 0.95 0.77 1xyuA7 VAL 210 H -0.06 0.80 0.13 -0.55 8.24 8.56 1xyuA7 VAL 210 HA -0.02 0.01 0.37 -0.75 4.13 3.74 1xyuA7 VAL 210 HB -0.05 0.10 0.22 -0.04 2.12 2.35 1xyuA7 VAL 210 HG13 -0.03 -0.04 -0.01 -0.04 0.97 0.85 1xyuA7 VAL 210 HG23 -0.07 0.02 0.06 -0.04 0.95 0.92 1xyuA7 GLU 211 H -0.02 0.70 -0.26 -0.55 8.60 8.47 1xyuA7 GLU 211 HA 0.01 -0.04 0.38 -0.75 4.29 3.89 1xyuA7 GLU 211 HB2 0.00 0.11 0.10 -0.04 2.09 2.26 1xyuA7 GLU 211 HB3 -0.01 0.20 0.16 -0.04 1.99 2.29 1xyuA7 GLU 211 HG2 0.02 -0.05 -0.05 -0.04 2.34 2.22 1xyuA7 GLU 211 HG3 0.03 -0.07 0.00 -0.04 2.34 2.26 1xyuA7 GLN 212 H -0.03 0.54 -0.11 -0.55 8.47 8.34 1xyuA7 GLN 212 HA -0.01 -0.02 0.40 -0.75 4.36 3.97 1xyuA7 GLN 212 HB2 -0.03 0.21 0.16 -0.04 2.15 2.46 1xyuA7 GLN 212 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.90 1xyuA7 GLN 212 HG2 -0.07 0.22 0.14 -0.04 2.40 2.65 1xyuA7 GLN 212 HG3 -0.10 -0.07 -0.02 -0.04 2.39 2.17 1xyuA7 GLN 212 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 1xyuA7 GLN 212 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 1xyuA7 MET 213 H -0.00 0.44 -0.24 -0.55 8.47 8.12 1xyuA7 MET 213 HA -0.00 0.04 0.47 -0.75 4.52 4.27 1xyuA7 MET 213 HB2 -0.00 0.08 0.07 -0.04 2.15 2.26 1xyuA7 MET 213 HB3 -0.00 -0.06 -0.10 -0.04 2.03 1.83 1xyuA7 MET 213 HG2 0.02 0.07 -0.09 -0.04 2.63 2.59 1xyuA7 MET 213 HG3 0.01 -0.07 -0.07 -0.04 2.56 2.39 1xyuA7 MET 213 HE3 0.01 0.04 -0.24 -0.04 2.10 1.87 1xyuA7 CYS 214 H 0.02 0.74 -0.03 -0.55 8.50 8.69 1xyuA7 CYS 214 HA 0.04 -0.04 0.50 -0.75 4.58 4.33 1xyuA7 CYS 214 HB2 0.04 0.12 0.27 -0.04 2.97 3.37 1xyuA7 CYS 214 HB3 0.09 0.26 0.22 -0.04 2.97 3.50 1xyuA7 ILE 215 H 0.04 0.56 -0.15 -0.55 8.25 8.15 1xyuA7 ILE 215 HA 0.11 -0.02 0.44 -0.75 4.18 3.96 1xyuA7 ILE 215 HB 0.02 0.16 0.17 -0.04 1.89 2.21 1xyuA7 ILE 215 HG12 0.05 -0.10 -0.01 -0.04 1.49 1.39 1xyuA7 ILE 215 HG13 0.04 0.10 0.06 -0.04 1.21 1.38 1xyuA7 ILE 215 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 1xyuA7 ILE 215 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 1xyuA7 THR 216 H 0.01 0.45 -0.22 -0.55 8.28 7.97 1xyuA7 THR 216 HA -0.02 0.02 0.58 -0.75 4.39 4.22 1xyuA7 THR 216 HB -0.01 0.16 0.19 -0.04 4.32 4.62 1xyuA7 THR 216 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 1xyuA7 GLN 217 H -0.02 0.59 -0.15 -0.55 8.47 8.34 1xyuA7 GLN 217 HA -0.17 -0.02 0.35 -0.75 4.36 3.77 1xyuA7 GLN 217 HB2 -0.12 0.14 0.11 -0.04 2.15 2.24 1xyuA7 GLN 217 HB3 -0.18 0.07 0.10 -0.04 2.02 1.97 1xyuA7 GLN 217 HG2 -0.58 0.05 -0.06 -0.04 2.40 1.77 1xyuA7 GLN 217 HG3 -1.41 -0.04 -0.06 -0.04 2.39 0.84 1xyuA7 GLN 217 HE21 -0.24 0.04 -0.02 -0.04 6.97 6.71 1xyuA7 GLN 217 HE22 -0.01 -0.08 0.06 -0.04 7.69 7.62 1xyuA7 TYR 218 H 0.15 0.72 -0.00 -0.55 8.29 8.60 1xyuA7 TYR 218 HA -0.06 -0.02 0.49 -0.75 4.56 4.21 1xyuA7 TYR 218 HB2 0.07 0.04 0.10 -0.04 3.06 3.23 1xyuA7 TYR 218 HB3 -0.03 0.14 0.10 -0.04 2.98 3.15 1xyuA7 TYR 218 HD2 -0.58 0.03 -0.03 -0.04 7.15 6.52 1xyuA7 TYR 218 HE2 -0.31 -0.01 -0.12 -0.04 6.85 6.37 1xyuA7 GLN 219 H -0.05 0.39 -0.52 -0.55 8.47 7.74 1xyuA7 GLN 219 HA -0.37 -0.02 0.31 -0.75 4.36 3.54 1xyuA7 GLN 219 HB2 -0.07 0.15 0.22 -0.04 2.15 2.41 1xyuA7 GLN 219 HB3 -0.11 -0.05 0.05 -0.04 2.02 1.86 1xyuA7 GLN 219 HG2 -0.12 -0.08 0.01 -0.04 2.40 2.17 1xyuA7 GLN 219 HG3 0.00 0.15 0.08 -0.04 2.39 2.58 1xyuA7 GLN 219 HE21 0.02 0.27 -0.19 -0.04 6.97 7.03 1xyuA7 GLN 219 HE22 -0.00 -0.07 -0.07 -0.04 7.69 7.51 1xyuA7 ARG 220 H -0.11 0.58 -0.06 -0.55 8.46 8.33 1xyuA7 ARG 220 HA -0.07 0.02 0.41 -0.75 4.34 3.95 1xyuA7 ARG 220 HB2 -0.11 0.14 0.22 -0.04 1.90 2.11 1xyuA7 ARG 220 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.69 1xyuA7 ARG 220 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 1xyuA7 ARG 220 HG3 -0.06 0.06 0.06 -0.04 1.67 1.69 1xyuA7 ARG 220 HD2 -0.07 0.02 -0.31 -0.04 3.22 2.82 1xyuA7 ARG 220 HD3 -0.06 -0.07 -0.00 -0.04 3.22 3.05 1xyuA7 GLU 221 H -0.11 0.55 -0.04 -0.55 8.60 8.46 1xyuA7 GLU 221 HA 0.02 0.01 0.45 -0.75 4.29 4.01 1xyuA7 GLU 221 HB2 -0.05 0.15 0.16 -0.04 2.09 2.31 1xyuA7 GLU 221 HB3 0.02 -0.13 -0.00 -0.04 1.99 1.83 1xyuA7 GLU 221 HG2 -0.05 0.13 0.05 -0.04 2.34 2.43 1xyuA7 GLU 221 HG3 0.26 -0.00 0.00 -0.04 2.34 2.56 1xyuA7 SER 222 H -0.27 0.69 -0.13 -0.55 8.46 8.20 1xyuA7 SER 222 HA -0.06 -0.04 0.32 -0.75 4.49 3.95 1xyuA7 SER 222 HB2 -0.97 0.01 0.08 -0.04 3.95 3.02 1xyuA7 SER 222 HB3 -0.44 0.09 0.18 -0.04 3.93 3.72 1xyuA7 GLN 223 H -0.08 0.60 -0.20 -0.55 8.47 8.25 1xyuA7 GLN 223 HA 0.01 -0.01 0.33 -0.75 4.36 3.94 1xyuA7 GLN 223 HB2 -0.08 -0.01 0.12 -0.04 2.15 2.14 1xyuA7 GLN 223 HB3 -0.04 0.20 0.20 -0.04 2.02 2.34 1xyuA7 GLN 223 HG2 -0.00 0.01 -0.21 -0.04 2.40 2.17 1xyuA7 GLN 223 HG3 -0.01 -0.06 0.02 -0.04 2.39 2.29 1xyuA7 GLN 223 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1xyuA7 GLN 223 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 1xyuA7 ALA 224 H 0.03 0.37 -0.18 -0.55 8.40 8.08 1xyuA7 ALA 224 HA 0.04 -0.01 0.40 -0.75 4.34 4.02 1xyuA7 ALA 224 HB3 0.07 0.03 0.14 -0.04 1.41 1.60 1xyuA7 TYR 225 H 0.18 0.50 -0.12 -0.55 8.29 8.29 1xyuA7 TYR 225 HA -0.02 0.01 0.31 -0.75 4.56 4.10 1xyuA7 TYR 225 HB2 -0.02 -0.03 0.05 -0.04 3.06 3.02 1xyuA7 TYR 225 HB3 -0.05 0.09 0.01 -0.04 2.98 2.98 1xyuA7 TYR 225 HD2 -0.08 -0.01 -0.09 -0.04 7.15 6.94 1xyuA7 TYR 225 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 1xyuA7 TYR 226 H 0.21 0.52 -0.20 -0.55 8.29 8.27 1xyuA7 TYR 226 HA -0.04 0.02 0.56 -0.75 4.56 4.35 1xyuA7 TYR 226 HB2 -0.03 0.08 0.11 -0.04 3.06 3.18 1xyuA7 TYR 226 HB3 -0.03 -0.04 -0.08 -0.04 2.98 2.79 1xyuA7 TYR 226 HD2 -0.04 0.07 -0.06 -0.04 7.15 7.07 1xyuA7 TYR 226 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.70 1xyuA7 GLN 227 H 0.10 0.65 -0.01 -0.55 8.47 8.67 1xyuA7 GLN 227 HA 0.03 -0.01 0.43 -0.75 4.36 4.06 1xyuA7 GLN 227 HB2 0.03 0.12 0.26 -0.04 2.15 2.52 1xyuA7 GLN 227 HB3 0.01 -0.16 0.05 -0.04 2.02 1.88 1xyuA7 GLN 227 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 1xyuA7 GLN 227 HG3 0.02 0.10 0.00 -0.04 2.39 2.47 1xyuA7 GLN 227 HE21 0.01 0.01 0.00 -0.04 6.97 6.96 1xyuA7 GLN 227 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1xyuA7 ARG 228 H -0.02 0.54 0.02 -0.55 8.46 8.45 1xyuA7 ARG 228 HA -0.05 -0.04 0.24 -0.75 4.34 3.73 1xyuA7 ARG 228 HB2 -0.18 0.21 -0.33 -0.04 1.90 1.56 1xyuA7 ARG 228 HB3 -0.11 0.10 -0.13 -0.04 1.80 1.62 1xyuA7 ARG 228 HG2 -0.11 -0.04 0.13 -0.04 1.67 1.60 1xyuA7 ARG 228 HG3 -0.17 -0.07 0.05 -0.04 1.67 1.43 1xyuA7 ARG 228 HD2 -0.48 0.13 0.04 -0.04 3.22 2.86 1xyuA7 ARG 228 HD3 -0.22 0.01 0.01 -0.04 3.22 2.98 1xyuA7 GLY 229 H -0.01 -0.04 -0.52 -0.55 8.43 7.31 1xyuA7 GLY 229 HA2 -0.02 0.16 0.65 -0.51 4.01 4.29 1xyuA7 GLY 229 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.75 1xyuA7 ALA 230 H -0.00 0.27 0.14 -0.55 8.40 8.25 1xyuA7 ALA 230 HA -0.00 0.12 0.56 -0.75 4.34 4.27 1xyuA7 ALA 230 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.36 1xyuA7 SER 231 H 0.00 0.14 0.03 -0.55 8.46 8.08 1xyuA7 SER 231 HA 0.00 0.18 0.52 -0.75 4.49 4.44 1xyuA7 SER 231 HB2 0.01 0.02 -0.02 -0.04 3.95 3.92 1xyuA7 SER 231 HB3 0.01 0.03 0.03 -0.04 3.93 3.96