============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 8 0.840 7.213 -8.087 -2.790 -99.200 -91.000 HIS 20 0.900 -4.742 13.199 -4.490 -99.200 -91.000 PHE 21 1.000 -8.877 8.718 -0.477 -99.200 -91.000 TYR 25 0.840 -19.370 5.872 -3.760 -99.200 -91.000 TYR 29 0.840 -16.519 2.788 -0.367 -99.200 -91.000 TYR 30 0.840 -11.040 2.613 1.835 -99.200 -91.000 TYR 35 0.840 -14.676 2.088 10.984 -99.200 -91.000 TYR 37 0.840 -6.882 2.640 4.972 -99.200 -91.000 TYR 42 0.840 4.216 -7.961 3.941 -99.200 -91.000 TYR 43 0.840 9.698 -1.891 2.739 -99.200 -91.000 TYR 49 0.840 19.306 -1.255 -13.047 -99.200 -91.000 PHE 55 1.000 11.259 0.892 -7.356 -99.200 -91.000 HIS 57 0.900 0.924 -2.540 -10.963 -99.200 -91.000 HIS 67 0.900 -5.458 -5.899 5.790 -99.200 -91.000 PHE 78 1.000 -10.974 -5.540 -0.813 -99.200 -91.000 TYR 98 0.840 11.410 5.336 -4.552 -99.200 -91.000 TYR 105 0.840 20.447 1.154 2.810 -99.200 -91.000 TYR 106 0.840 19.796 7.057 -2.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyjA11 VAL 121 HA -0.00 -0.02 0.15 -0.75 4.13 3.51 1xyjA11 VAL 121 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 1xyjA11 VAL 121 HG13 0.01 -0.00 -0.00 -0.04 0.97 0.93 1xyjA11 VAL 121 HG23 0.00 -0.00 0.07 -0.04 0.95 0.98 1xyjA11 VAL 122 H -0.01 0.15 0.05 -0.55 8.24 7.88 1xyjA11 VAL 122 HA -0.03 0.12 0.59 -0.75 4.13 4.05 1xyjA11 VAL 122 HB -0.00 0.13 -0.22 -0.04 2.12 1.98 1xyjA11 VAL 122 HG13 -0.00 0.02 0.00 -0.04 0.97 0.95 1xyjA11 VAL 122 HG23 -0.01 -0.03 -0.22 -0.04 0.95 0.65 1xyjA11 GLY 123 H -0.01 0.15 -0.07 -0.55 8.43 7.95 1xyjA11 GLY 123 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 1xyjA11 GLY 123 HA3 -0.02 0.23 0.69 -0.51 4.01 4.40 1xyjA11 GLY 124 H -0.05 0.21 -0.24 -0.55 8.43 7.79 1xyjA11 GLY 124 HA2 -0.06 0.14 0.62 -0.51 4.01 4.20 1xyjA11 GLY 124 HA3 -0.11 0.07 0.28 -0.51 4.01 3.74 1xyjA11 LEU 125 H -0.09 0.11 -0.07 -0.55 8.37 7.78 1xyjA11 LEU 125 HA 0.08 0.18 0.56 -0.75 4.35 4.42 1xyjA11 LEU 125 HB2 -0.15 0.06 0.13 -0.04 1.64 1.63 1xyjA11 LEU 125 HB3 -0.44 0.03 -0.06 -0.04 1.64 1.13 1xyjA11 LEU 125 HG -0.13 -0.03 0.04 -0.04 1.64 1.48 1xyjA11 LEU 125 HD13 -0.44 0.04 -0.01 -0.04 0.93 0.48 1xyjA11 LEU 125 HD23 -0.27 -0.00 -0.03 -0.04 0.89 0.55 1xyjA11 GLY 126 H 0.09 0.33 -0.33 -0.55 8.43 7.97 1xyjA11 GLY 126 HA2 0.02 -0.02 0.23 -0.51 4.01 3.73 1xyjA11 GLY 126 HA3 0.03 0.07 0.24 -0.51 4.01 3.85 1xyjA11 GLY 127 H 0.05 0.03 -0.27 -0.55 8.43 7.70 1xyjA11 GLY 127 HA2 0.02 0.23 0.55 -0.51 4.01 4.30 1xyjA11 GLY 127 HA3 -0.02 -0.00 0.29 -0.51 4.01 3.77 1xyjA11 TYR 128 H 0.17 0.26 -0.24 -0.55 8.29 7.93 1xyjA11 TYR 128 HA -0.04 0.12 0.84 -0.75 4.56 4.72 1xyjA11 TYR 128 HB2 -0.09 -0.08 0.06 -0.04 3.06 2.91 1xyjA11 TYR 128 HB3 0.06 0.08 -0.05 -0.04 2.98 3.04 1xyjA11 TYR 128 HD2 -0.04 -0.08 -0.18 -0.04 7.15 6.81 1xyjA11 TYR 128 HE2 -0.04 0.02 -0.18 -0.04 6.85 6.61 1xyjA11 MET 129 H -0.14 0.51 0.36 -0.55 8.47 8.65 1xyjA11 MET 129 HA -0.12 0.14 0.76 -0.75 4.52 4.56 1xyjA11 MET 129 HB2 -0.54 0.02 0.02 -0.04 2.15 1.61 1xyjA11 MET 129 HB3 -0.31 0.02 0.11 -0.04 2.03 1.80 1xyjA11 MET 129 HG2 -0.07 0.02 -0.03 -0.04 2.63 2.51 1xyjA11 MET 129 HG3 -0.10 0.05 0.08 -0.04 2.56 2.54 1xyjA11 MET 129 HE3 0.17 -0.01 -0.03 -0.04 2.10 2.19 1xyjA11 LEU 130 H -0.27 0.22 0.21 -0.55 8.37 7.98 1xyjA11 LEU 130 HA -0.47 0.12 0.78 -0.75 4.35 4.03 1xyjA11 LEU 130 HB2 -0.73 0.08 -0.03 -0.04 1.64 0.91 1xyjA11 LEU 130 HB3 -1.01 0.00 -0.24 -0.04 1.64 0.35 1xyjA11 LEU 130 HG -0.22 0.01 -0.09 -0.04 1.64 1.30 1xyjA11 LEU 130 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 1xyjA11 LEU 130 HD23 -0.32 -0.00 -0.07 -0.04 0.89 0.46 1xyjA11 GLY 131 H -0.03 0.52 0.27 -0.55 8.43 8.65 1xyjA11 GLY 131 HA2 0.18 0.14 0.58 -0.51 4.01 4.40 1xyjA11 GLY 131 HA3 0.14 0.00 0.27 -0.51 4.01 3.92 1xyjA11 SER 132 H 0.02 0.20 0.11 -0.55 8.46 8.23 1xyjA11 SER 132 HA -0.02 0.10 0.87 -0.75 4.49 4.69 1xyjA11 SER 132 HB2 -0.01 0.06 -0.02 -0.04 3.95 3.94 1xyjA11 SER 132 HB3 -0.01 0.03 0.04 -0.04 3.93 3.95 1xyjA11 ALA 133 H -0.02 0.13 0.10 -0.55 8.40 8.07 1xyjA11 ALA 133 HA -0.02 0.20 0.38 -0.75 4.34 4.15 1xyjA11 ALA 133 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1xyjA11 MET 134 H -0.03 0.39 0.24 -0.55 8.47 8.53 1xyjA11 MET 134 HA -0.03 0.13 0.78 -0.75 4.52 4.65 1xyjA11 MET 134 HB2 -0.02 -0.17 0.01 -0.04 2.15 1.93 1xyjA11 MET 134 HB3 -0.04 -0.01 -0.10 -0.04 2.03 1.84 1xyjA11 MET 134 HG2 -0.02 0.34 -0.39 -0.04 2.63 2.52 1xyjA11 MET 134 HG3 -0.01 -0.16 -0.14 -0.04 2.56 2.21 1xyjA11 MET 134 HE3 -0.04 -0.06 -0.01 -0.04 2.10 1.95 1xyjA11 SER 135 H -0.05 0.33 0.13 -0.55 8.46 8.33 1xyjA11 SER 135 HA -0.14 0.03 0.42 -0.75 4.49 4.04 1xyjA11 SER 135 HB2 -0.02 0.37 -0.11 -0.04 3.95 4.15 1xyjA11 SER 135 HB3 -0.01 -0.03 -0.23 -0.04 3.93 3.61 1xyjA11 ARG 136 H -0.27 0.13 0.11 -0.55 8.46 7.87 1xyjA11 ARG 136 HA -0.19 -0.02 0.34 -0.75 4.34 3.72 1xyjA11 ARG 136 HB2 -0.03 0.15 0.22 -0.04 1.90 2.20 1xyjA11 ARG 136 HB3 -0.01 -0.03 0.13 -0.04 1.80 1.85 1xyjA11 ARG 136 HG2 0.08 0.00 -0.01 -0.04 1.67 1.70 1xyjA11 ARG 136 HG3 0.05 -0.02 -0.02 -0.04 1.67 1.63 1xyjA11 ARG 136 HD2 0.03 -0.00 -0.06 -0.04 3.22 3.14 1xyjA11 ARG 136 HD3 0.06 0.01 -0.10 -0.04 3.22 3.16 1xyjA11 PRO 137 HA -0.11 0.18 0.17 -0.51 4.44 4.18 1xyjA11 PRO 137 HB2 -0.13 -0.01 -0.11 -0.04 2.28 1.99 1xyjA11 PRO 137 HB3 -0.11 0.03 -0.06 -0.04 2.02 1.84 1xyjA11 PRO 137 HG2 -0.21 -0.03 -0.00 -0.04 2.03 1.74 1xyjA11 PRO 137 HG3 -0.19 0.09 -0.01 -0.04 2.03 1.89 1xyjA11 PRO 137 HD2 -0.41 0.06 0.14 -0.04 3.68 3.43 1xyjA11 PRO 137 HD3 -0.32 0.07 0.02 -0.04 3.65 3.38 1xyjA11 LEU 138 H -0.19 -0.01 -0.41 -0.55 8.37 7.21 1xyjA11 LEU 138 HA -0.30 -0.08 0.29 -0.75 4.35 3.51 1xyjA11 LEU 138 HB2 -0.09 0.03 -0.08 -0.04 1.64 1.45 1xyjA11 LEU 138 HB3 -0.09 0.07 -0.01 -0.04 1.64 1.56 1xyjA11 LEU 138 HG -0.06 -0.01 -0.03 -0.04 1.64 1.51 1xyjA11 LEU 138 HD13 -0.09 0.04 -0.17 -0.04 0.93 0.67 1xyjA11 LEU 138 HD23 -0.13 -0.00 -0.03 -0.04 0.89 0.69 1xyjA11 ILE 139 H -0.59 0.01 -0.01 -0.55 8.25 7.12 1xyjA11 ILE 139 HA -0.24 0.19 0.62 -0.75 4.18 3.99 1xyjA11 ILE 139 HB -0.64 -0.09 -0.17 -0.04 1.89 0.96 1xyjA11 ILE 139 HG12 -0.26 0.07 -0.10 -0.04 1.49 1.16 1xyjA11 ILE 139 HG13 -0.66 -0.03 -0.00 -0.04 1.21 0.48 1xyjA11 ILE 139 HG23 -0.53 -0.04 0.06 -0.04 0.93 0.38 1xyjA11 ILE 139 HD13 0.01 0.01 -0.09 -0.04 0.88 0.76 1xyjA11 HIS 140 H -0.34 0.11 0.10 -0.55 8.41 7.74 1xyjA11 HIS 140 HA -0.00 0.15 0.28 -0.75 4.63 4.30 1xyjA11 HIS 140 HB2 0.05 0.00 -0.03 -0.04 3.26 3.25 1xyjA11 HIS 140 HB3 0.02 0.09 0.10 -0.04 3.20 3.37 1xyjA11 HIS 140 HD2 0.12 -0.21 0.05 -0.04 6.97 6.88 1xyjA11 HIS 140 HE1 0.04 0.06 0.03 -0.04 7.75 7.83 1xyjA11 PHE 141 H 0.03 -0.00 -0.14 -0.55 8.34 7.68 1xyjA11 PHE 141 HA 0.04 -0.10 0.27 -0.75 4.62 4.08 1xyjA11 PHE 141 HB2 0.02 0.28 -0.00 -0.04 3.15 3.41 1xyjA11 PHE 141 HB3 0.02 -0.12 0.15 -0.04 3.06 3.07 1xyjA11 PHE 141 HD2 -0.05 -0.02 0.00 -0.04 7.28 7.17 1xyjA11 PHE 141 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 1xyjA11 PHE 141 HZ -0.13 0.03 -0.01 -0.04 7.32 7.17 1xyjA11 GLY 142 H 0.33 0.00 -0.08 -0.55 8.43 8.13 1xyjA11 GLY 142 HA2 0.12 0.21 0.44 -0.51 4.01 4.27 1xyjA11 GLY 142 HA3 0.11 -0.02 0.26 -0.51 4.01 3.85 1xyjA11 ASN 143 H 0.11 -0.13 -0.56 -0.55 8.53 7.40 1xyjA11 ASN 143 HA 0.05 0.09 0.48 -0.75 4.76 4.62 1xyjA11 ASN 143 HB2 -0.05 0.06 -0.15 -0.04 2.88 2.70 1xyjA11 ASN 143 HB3 -0.01 -0.30 0.01 -0.04 2.79 2.45 1xyjA11 ASN 143 HD21 0.02 -0.14 0.05 -0.04 7.03 6.93 1xyjA11 ASN 143 HD22 0.01 0.09 0.00 -0.04 7.74 7.80 1xyjA11 ASP 144 H 0.05 -0.08 0.11 -0.55 8.40 7.94 1xyjA11 ASP 144 HA 0.06 0.31 0.78 -0.75 4.63 5.02 1xyjA11 ASP 144 HB2 0.05 0.12 -0.02 -0.04 2.71 2.82 1xyjA11 ASP 144 HB3 0.07 -0.07 0.14 -0.04 2.70 2.79 1xyjA11 TYR 145 H 0.14 0.08 0.17 -0.55 8.29 8.12 1xyjA11 TYR 145 HA 0.02 0.19 0.49 -0.75 4.56 4.50 1xyjA11 TYR 145 HB2 -0.02 0.11 0.14 -0.04 3.06 3.25 1xyjA11 TYR 145 HB3 -0.04 -0.09 0.21 -0.04 2.98 3.01 1xyjA11 TYR 145 HD2 -0.06 -0.02 0.01 -0.04 7.15 7.04 1xyjA11 TYR 145 HE2 -0.15 0.01 -0.03 -0.04 6.85 6.63 1xyjA11 GLU 146 H -0.04 0.09 0.01 -0.55 8.60 8.12 1xyjA11 GLU 146 HA -0.58 0.10 0.20 -0.75 4.29 3.26 1xyjA11 GLU 146 HB2 -0.15 -0.06 -0.00 -0.04 2.09 1.83 1xyjA11 GLU 146 HB3 -0.27 0.09 -0.00 -0.04 1.99 1.76 1xyjA11 GLU 146 HG2 -0.09 0.05 0.02 -0.04 2.34 2.28 1xyjA11 GLU 146 HG3 -0.10 0.00 0.02 -0.04 2.34 2.22 1xyjA11 ASP 147 H -0.09 -0.07 -0.91 -0.55 8.40 6.78 1xyjA11 ASP 147 HA -0.08 0.06 0.43 -0.75 4.63 4.28 1xyjA11 ASP 147 HB2 0.09 0.07 -0.15 -0.04 2.71 2.68 1xyjA11 ASP 147 HB3 0.05 -0.05 -0.30 -0.04 2.70 2.35 1xyjA11 ARG 148 H 0.03 0.49 -0.03 -0.55 8.46 8.39 1xyjA11 ARG 148 HA 0.07 0.03 0.29 -0.75 4.34 3.97 1xyjA11 ARG 148 HB2 0.04 0.20 0.22 -0.04 1.90 2.31 1xyjA11 ARG 148 HB3 0.04 -0.01 0.00 -0.04 1.80 1.79 1xyjA11 ARG 148 HG2 0.06 -0.02 0.05 -0.04 1.67 1.72 1xyjA11 ARG 148 HG3 0.05 0.01 0.06 -0.04 1.67 1.75 1xyjA11 ARG 148 HD2 0.05 -0.03 0.00 -0.04 3.22 3.20 1xyjA11 ARG 148 HD3 0.05 0.03 -0.00 -0.04 3.22 3.25 1xyjA11 TYR 149 H -0.03 0.53 -0.22 -0.55 8.29 8.02 1xyjA11 TYR 149 HA -0.14 0.02 0.21 -0.75 4.56 3.89 1xyjA11 TYR 149 HB2 -0.65 -0.03 0.00 -0.04 3.06 2.34 1xyjA11 TYR 149 HB3 -0.46 -0.01 -0.01 -0.04 2.98 2.46 1xyjA11 TYR 149 HD2 -0.05 0.07 -0.11 -0.04 7.15 7.03 1xyjA11 TYR 149 HE2 0.09 -0.00 -0.14 -0.04 6.85 6.75 1xyjA11 TYR 150 H 0.16 0.35 -0.47 -0.55 8.29 7.77 1xyjA11 TYR 150 HA -0.31 0.18 0.71 -0.75 4.56 4.39 1xyjA11 TYR 150 HB2 0.03 0.09 0.12 -0.04 3.06 3.26 1xyjA11 TYR 150 HB3 0.22 -0.00 -0.04 -0.04 2.98 3.12 1xyjA11 TYR 150 HD2 0.02 -0.04 -0.07 -0.04 7.15 7.01 1xyjA11 TYR 150 HE2 -0.42 -0.05 0.00 -0.04 6.85 6.35 1xyjA11 ARG 151 H 0.20 0.54 0.06 -0.55 8.46 8.71 1xyjA11 ARG 151 HA 0.15 -0.01 0.22 -0.75 4.34 3.94 1xyjA11 ARG 151 HB2 0.12 -0.02 0.03 -0.04 1.90 1.99 1xyjA11 ARG 151 HB3 0.09 0.00 -0.05 -0.04 1.80 1.80 1xyjA11 ARG 151 HG2 0.16 -0.04 0.02 -0.04 1.67 1.76 1xyjA11 ARG 151 HG3 0.32 0.05 -0.03 -0.04 1.67 1.97 1xyjA11 ARG 151 HD2 0.08 -0.00 -0.03 -0.04 3.22 3.22 1xyjA11 ARG 151 HD3 0.09 0.05 -0.04 -0.04 3.22 3.28 1xyjA11 GLU 152 H -0.02 0.60 -0.33 -0.55 8.60 8.32 1xyjA11 GLU 152 HA 0.03 0.05 0.62 -0.75 4.29 4.23 1xyjA11 GLU 152 HB2 -0.06 0.10 -0.05 -0.04 2.09 2.04 1xyjA11 GLU 152 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 1xyjA11 GLU 152 HG2 0.02 0.01 0.01 -0.04 2.34 2.35 1xyjA11 GLU 152 HG3 0.02 -0.07 -0.07 -0.04 2.34 2.18 1xyjA11 ASN 153 H -0.25 0.54 -0.34 -0.55 8.53 7.93 1xyjA11 ASN 153 HA -0.86 0.08 0.77 -0.75 4.76 3.99 1xyjA11 ASN 153 HB2 -0.60 0.14 0.23 -0.04 2.88 2.61 1xyjA11 ASN 153 HB3 -0.51 -0.05 0.15 -0.04 2.79 2.33 1xyjA11 ASN 153 HD21 -0.29 0.33 -0.00 -0.04 7.03 7.03 1xyjA11 ASN 153 HD22 -0.12 -0.07 -0.11 -0.04 7.74 7.40 1xyjA11 MET 154 H -0.39 0.20 -0.17 -0.55 8.47 7.56 1xyjA11 MET 154 HA -0.49 0.13 0.78 -0.75 4.52 4.19 1xyjA11 MET 154 HB2 0.27 -0.10 0.11 -0.04 2.15 2.38 1xyjA11 MET 154 HB3 0.10 0.12 -0.23 -0.04 2.03 1.97 1xyjA11 MET 154 HG2 0.04 0.25 -0.03 -0.04 2.63 2.85 1xyjA11 MET 154 HG3 0.10 -0.02 -0.20 -0.04 2.56 2.40 1xyjA11 MET 154 HE3 0.29 -0.03 0.02 -0.04 2.10 2.35 1xyjA11 TYR 155 H -0.75 0.12 -0.05 -0.55 8.29 7.05 1xyjA11 TYR 155 HA 0.05 0.09 0.45 -0.75 4.56 4.40 1xyjA11 TYR 155 HB2 -0.00 0.03 0.18 -0.04 3.06 3.23 1xyjA11 TYR 155 HB3 0.00 0.02 0.11 -0.04 2.98 3.06 1xyjA11 TYR 155 HD2 -0.04 0.03 -0.09 -0.04 7.15 7.01 1xyjA11 TYR 155 HE2 -0.08 0.16 0.07 -0.04 6.85 6.96 1xyjA11 ARG 156 H -0.14 0.40 -0.98 -0.55 8.46 7.18 1xyjA11 ARG 156 HA 0.06 0.16 0.65 -0.75 4.34 4.46 1xyjA11 ARG 156 HB2 -0.14 -0.02 0.05 -0.04 1.90 1.75 1xyjA11 ARG 156 HB3 -0.14 -0.00 -0.25 -0.04 1.80 1.37 1xyjA11 ARG 156 HG2 -0.52 0.01 -0.09 -0.04 1.67 1.03 1xyjA11 ARG 156 HG3 -0.63 -0.20 -0.48 -0.04 1.67 0.32 1xyjA11 ARG 156 HD2 -0.75 -0.03 -0.05 -0.04 3.22 2.34 1xyjA11 ARG 156 HD3 -0.37 -0.03 -0.26 -0.04 3.22 2.52 1xyjA11 TYR 157 H 0.19 0.12 0.06 -0.55 8.29 8.10 1xyjA11 TYR 157 HA 0.19 0.07 0.50 -0.75 4.56 4.57 1xyjA11 TYR 157 HB2 0.07 -0.00 0.17 -0.04 3.06 3.25 1xyjA11 TYR 157 HB3 0.07 0.13 0.13 -0.04 2.98 3.27 1xyjA11 TYR 157 HD2 0.13 0.13 0.13 -0.04 7.15 7.51 1xyjA11 TYR 157 HE2 0.17 -0.03 0.01 -0.04 6.85 6.97 1xyjA11 PRO 158 HA -0.11 0.08 0.59 -0.51 4.44 4.49 1xyjA11 PRO 158 HB2 -0.20 0.08 0.18 -0.04 2.28 2.29 1xyjA11 PRO 158 HB3 -0.99 0.03 0.20 -0.04 2.02 1.22 1xyjA11 PRO 158 HG2 -0.02 0.08 0.08 -0.04 2.03 2.13 1xyjA11 PRO 158 HG3 -0.09 0.04 0.13 -0.04 2.03 2.07 1xyjA11 PRO 158 HD2 0.33 0.02 0.25 -0.04 3.68 4.23 1xyjA11 PRO 158 HD3 0.40 0.14 0.25 -0.04 3.65 4.40 1xyjA11 ASN 159 H -0.04 0.11 0.17 -0.55 8.53 8.22 1xyjA11 ASN 159 HA 0.01 0.15 0.54 -0.75 4.76 4.72 1xyjA11 ASN 159 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 1xyjA11 ASN 159 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.74 1xyjA11 ASN 159 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 1xyjA11 ASN 159 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1xyjA11 GLN 160 H -0.06 0.13 -0.02 -0.55 8.47 7.97 1xyjA11 GLN 160 HA -0.04 -0.00 0.68 -0.75 4.36 4.25 1xyjA11 GLN 160 HB2 -0.09 -0.03 -0.09 -0.04 2.15 1.91 1xyjA11 GLN 160 HB3 -0.11 0.03 0.00 -0.04 2.02 1.90 1xyjA11 GLN 160 HG2 -0.04 -0.06 -0.12 -0.04 2.40 2.14 1xyjA11 GLN 160 HG3 -0.04 0.06 -0.44 -0.04 2.39 1.93 1xyjA11 GLN 160 HE21 -0.05 0.58 0.26 -0.04 6.97 7.72 1xyjA11 GLN 160 HE22 -0.05 -0.03 0.04 -0.04 7.69 7.60 1xyjA11 VAL 161 H -0.03 0.15 0.15 -0.55 8.24 7.96 1xyjA11 VAL 161 HA 0.04 0.16 0.80 -0.75 4.13 4.38 1xyjA11 VAL 161 HB 0.11 0.11 -0.02 -0.04 2.12 2.28 1xyjA11 VAL 161 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 1xyjA11 VAL 161 HG23 0.07 -0.00 -0.13 -0.04 0.95 0.84 1xyjA11 TYR 162 H 0.21 0.16 0.19 -0.55 8.29 8.31 1xyjA11 TYR 162 HA -0.10 0.27 0.91 -0.75 4.56 4.89 1xyjA11 TYR 162 HB2 -0.05 -0.09 0.01 -0.04 3.06 2.89 1xyjA11 TYR 162 HB3 -0.02 0.02 -0.07 -0.04 2.98 2.87 1xyjA11 TYR 162 HD2 -0.03 0.06 -0.21 -0.04 7.15 6.92 1xyjA11 TYR 162 HE2 -0.02 0.07 -0.09 -0.04 6.85 6.76 1xyjA11 TYR 163 H -0.16 0.82 0.26 -0.55 8.29 8.66 1xyjA11 TYR 163 HA 0.17 0.00 0.53 -0.75 4.56 4.51 1xyjA11 TYR 163 HB2 -0.01 0.11 0.08 -0.04 3.06 3.20 1xyjA11 TYR 163 HB3 0.04 0.07 -0.00 -0.04 2.98 3.04 1xyjA11 TYR 163 HD2 0.02 0.10 -0.50 -0.04 7.15 6.73 1xyjA11 TYR 163 HE2 -0.00 -0.03 -0.32 -0.04 6.85 6.45 1xyjA11 ARG 164 H 0.08 0.20 0.21 -0.55 8.46 8.41 1xyjA11 ARG 164 HA -0.34 0.11 0.86 -0.75 4.34 4.22 1xyjA11 ARG 164 HB2 -0.18 0.12 0.15 -0.04 1.90 1.94 1xyjA11 ARG 164 HB3 -0.15 0.14 -0.12 -0.04 1.80 1.64 1xyjA11 ARG 164 HG2 -0.66 0.01 0.04 -0.04 1.67 1.02 1xyjA11 ARG 164 HG3 -0.52 -0.07 -0.11 -0.04 1.67 0.93 1xyjA11 ARG 164 HD2 -0.16 -0.08 -0.01 -0.04 3.22 2.93 1xyjA11 ARG 164 HD3 -0.10 0.02 0.02 -0.04 3.22 3.12 1xyjA11 PRO 165 HA 0.18 0.00 0.50 -0.51 4.44 4.62 1xyjA11 PRO 165 HB2 0.06 0.10 0.02 -0.04 2.28 2.43 1xyjA11 PRO 165 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 1xyjA11 PRO 165 HG2 -0.02 -0.00 0.11 -0.04 2.03 2.08 1xyjA11 PRO 165 HG3 -0.03 0.06 0.11 -0.04 2.03 2.14 1xyjA11 PRO 165 HD2 -0.17 0.04 0.26 -0.04 3.68 3.77 1xyjA11 PRO 165 HD3 -0.11 0.17 0.26 -0.04 3.65 3.93 1xyjA11 VAL 166 H 0.15 0.07 0.19 -0.55 8.24 8.10 1xyjA11 VAL 166 HA 0.25 0.04 0.46 -0.75 4.13 4.13 1xyjA11 VAL 166 HB 0.33 -0.01 0.07 -0.04 2.12 2.46 1xyjA11 VAL 166 HG13 0.27 0.02 0.10 -0.04 0.97 1.31 1xyjA11 VAL 166 HG23 0.07 -0.00 -0.01 -0.04 0.95 0.96 1xyjA11 ASP 167 H 0.28 0.22 0.27 -0.55 8.40 8.62 1xyjA11 ASP 167 HA 0.04 0.16 0.43 -0.75 4.63 4.51 1xyjA11 ASP 167 HB2 0.10 -0.02 0.13 -0.04 2.71 2.87 1xyjA11 ASP 167 HB3 0.09 0.19 -0.13 -0.04 2.70 2.81 1xyjA11 GLN 168 H 0.05 0.22 0.08 -0.55 8.47 8.27 1xyjA11 GLN 168 HA 0.05 0.10 0.05 -0.75 4.36 3.80 1xyjA11 GLN 168 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 1xyjA11 GLN 168 HB3 -0.08 0.03 0.18 -0.04 2.02 2.11 1xyjA11 GLN 168 HG2 -0.00 0.03 0.06 -0.04 2.40 2.45 1xyjA11 GLN 168 HG3 0.14 0.01 -0.00 -0.04 2.39 2.49 1xyjA11 GLN 168 HE21 -0.06 0.01 0.04 -0.04 6.97 6.92 1xyjA11 GLN 168 HE22 -0.05 0.00 0.03 -0.04 7.69 7.63 1xyjA11 TYR 169 H 0.14 0.41 0.08 -0.55 8.29 8.36 1xyjA11 TYR 169 HA -0.04 0.15 0.72 -0.75 4.56 4.63 1xyjA11 TYR 169 HB2 -0.03 -0.11 0.11 -0.04 3.06 2.99 1xyjA11 TYR 169 HB3 -0.05 0.15 0.10 -0.04 2.98 3.14 1xyjA11 TYR 169 HD2 -0.01 -0.04 -0.08 -0.04 7.15 6.97 1xyjA11 TYR 169 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 1xyjA11 SER 170 H -0.08 0.05 0.21 -0.55 8.46 8.09 1xyjA11 SER 170 HA -1.47 0.01 0.33 -0.75 4.49 2.61 1xyjA11 SER 170 HB2 -0.42 0.02 0.08 -0.04 3.95 3.59 1xyjA11 SER 170 HB3 -0.32 0.19 0.24 -0.04 3.93 3.99 1xyjA11 ASN 171 H -0.32 0.07 -0.11 -0.55 8.53 7.62 1xyjA11 ASN 171 HA -0.03 0.31 0.71 -0.75 4.76 5.00 1xyjA11 ASN 171 HB2 0.14 -0.17 0.06 -0.04 2.88 2.87 1xyjA11 ASN 171 HB3 0.04 -0.10 0.15 -0.04 2.79 2.85 1xyjA11 ASN 171 HD21 -0.02 0.51 -0.31 -0.04 7.03 7.17 1xyjA11 ASN 171 HD22 -0.04 0.02 -0.09 -0.04 7.74 7.59 1xyjA11 GLN 172 H 0.04 -0.17 -0.06 -0.55 8.47 7.74 1xyjA11 GLN 172 HA -0.00 0.18 0.29 -0.75 4.36 4.07 1xyjA11 GLN 172 HB2 0.01 -0.02 -0.12 -0.04 2.15 1.98 1xyjA11 GLN 172 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1xyjA11 GLN 172 HG2 0.00 -0.02 0.09 -0.04 2.40 2.43 1xyjA11 GLN 172 HG3 -0.01 0.25 0.27 -0.04 2.39 2.86 1xyjA11 GLN 172 HE21 0.01 -0.05 0.01 -0.04 6.97 6.89 1xyjA11 GLN 172 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 1xyjA11 ASN 173 H 0.03 0.17 0.18 -0.55 8.53 8.36 1xyjA11 ASN 173 HA -0.02 0.23 0.76 -0.75 4.76 4.98 1xyjA11 ASN 173 HB2 0.03 0.11 0.13 -0.04 2.88 3.11 1xyjA11 ASN 173 HB3 0.05 -0.03 0.21 -0.04 2.79 2.97 1xyjA11 ASN 173 HD21 0.11 0.00 -0.01 -0.04 7.03 7.09 1xyjA11 ASN 173 HD22 0.27 0.05 -0.06 -0.04 7.74 7.95 1xyjA11 ASN 174 H 0.06 0.15 0.13 -0.55 8.53 8.32 1xyjA11 ASN 174 HA 0.13 0.07 0.11 -0.75 4.76 4.31 1xyjA11 ASN 174 HB2 0.09 0.04 0.06 -0.04 2.88 3.02 1xyjA11 ASN 174 HB3 0.09 0.09 0.08 -0.04 2.79 3.01 1xyjA11 ASN 174 HD21 0.04 0.08 0.05 -0.04 7.03 7.16 1xyjA11 ASN 174 HD22 0.04 0.04 0.06 -0.04 7.74 7.84 1xyjA11 PHE 175 H 0.17 -0.08 -0.48 -0.55 8.34 7.40 1xyjA11 PHE 175 HA -0.03 0.18 0.35 -0.75 4.62 4.37 1xyjA11 PHE 175 HB2 -0.06 -0.27 0.04 -0.04 3.15 2.82 1xyjA11 PHE 175 HB3 -0.12 0.14 -0.13 -0.04 3.06 2.92 1xyjA11 PHE 175 HD2 -0.24 0.02 -0.06 -0.04 7.28 6.96 1xyjA11 PHE 175 HE2 -0.64 0.03 0.06 -0.04 7.38 6.79 1xyjA11 PHE 175 HZ -0.04 -0.04 0.12 -0.04 7.32 7.32 1xyjA11 VAL 176 H 0.01 0.40 -0.33 -0.55 8.24 7.77 1xyjA11 VAL 176 HA -0.07 0.15 0.67 -0.75 4.13 4.12 1xyjA11 VAL 176 HB -0.29 0.05 0.20 -0.04 2.12 2.04 1xyjA11 VAL 176 HG13 -0.15 -0.02 -0.04 -0.04 0.97 0.72 1xyjA11 VAL 176 HG23 -0.04 0.01 0.06 -0.04 0.95 0.95 1xyjA11 HIS 177 H -0.14 0.22 -0.04 -0.55 8.41 7.90 1xyjA11 HIS 177 HA -0.01 -0.14 0.29 -0.75 4.63 4.02 1xyjA11 HIS 177 HB2 0.01 0.05 0.08 -0.04 3.26 3.37 1xyjA11 HIS 177 HB3 -0.00 0.02 0.02 -0.04 3.20 3.19 1xyjA11 HIS 177 HD2 -0.01 -0.06 -0.01 -0.04 6.97 6.86 1xyjA11 HIS 177 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 1xyjA11 ASP 178 H 0.08 0.71 -0.18 -0.55 8.40 8.47 1xyjA11 ASP 178 HA 0.18 0.07 0.60 -0.75 4.63 4.74 1xyjA11 ASP 178 HB2 0.05 0.04 0.10 -0.04 2.71 2.85 1xyjA11 ASP 178 HB3 0.07 0.03 0.11 -0.04 2.70 2.86 1xyjA11 CYS 179 H 0.10 0.51 -0.53 -0.55 8.50 8.02 1xyjA11 CYS 179 HA 0.25 -0.05 0.39 -0.75 4.58 4.42 1xyjA11 CYS 179 HB2 -0.10 0.19 -0.44 -0.04 2.97 2.58 1xyjA11 CYS 179 HB3 -0.01 -0.02 0.16 -0.04 2.97 3.06 1xyjA11 VAL 180 H 0.02 0.82 0.19 -0.55 8.24 8.71 1xyjA11 VAL 180 HA 0.03 0.10 0.00 -0.75 4.13 3.51 1xyjA11 VAL 180 HB 0.03 -0.02 -0.05 -0.04 2.12 2.04 1xyjA11 VAL 180 HG13 0.00 0.07 -0.04 -0.04 0.97 0.96 1xyjA11 VAL 180 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 1xyjA11 ASN 181 H 0.06 0.21 0.08 -0.55 8.53 8.34 1xyjA11 ASN 181 HA -0.01 -0.00 0.36 -0.75 4.76 4.36 1xyjA11 ASN 181 HB2 0.09 -0.11 0.21 -0.04 2.88 3.03 1xyjA11 ASN 181 HB3 -0.03 0.16 0.11 -0.04 2.79 3.00 1xyjA11 ASN 181 HD21 -0.15 0.02 -0.01 -0.04 7.03 6.86 1xyjA11 ASN 181 HD22 -0.20 -0.06 0.00 -0.04 7.74 7.45 1xyjA11 ILE 182 H -0.18 0.37 -0.15 -0.55 8.25 7.74 1xyjA11 ILE 182 HA -0.26 0.04 0.67 -0.75 4.18 3.88 1xyjA11 ILE 182 HB -0.80 0.16 0.08 -0.04 1.89 1.29 1xyjA11 ILE 182 HG12 -0.47 -0.03 -0.02 -0.04 1.49 0.93 1xyjA11 ILE 182 HG13 -1.17 0.05 -0.08 -0.04 1.21 -0.03 1xyjA11 ILE 182 HG23 -0.79 -0.01 -0.19 -0.04 0.93 -0.11 1xyjA11 ILE 182 HD13 -0.25 0.00 -0.09 -0.04 0.88 0.49 1xyjA11 THR 183 H -0.10 0.33 -0.15 -0.55 8.28 7.81 1xyjA11 THR 183 HA 0.04 0.03 0.41 -0.75 4.39 4.11 1xyjA11 THR 183 HB 0.03 0.06 0.10 -0.04 4.32 4.47 1xyjA11 THR 183 HG23 0.11 -0.04 0.11 -0.04 1.22 1.36 1xyjA11 VAL 184 H -0.04 0.51 -0.12 -0.55 8.24 8.05 1xyjA11 VAL 184 HA 0.01 0.12 0.46 -0.75 4.13 3.97 1xyjA11 VAL 184 HB -0.07 -0.03 -0.03 -0.04 2.12 1.95 1xyjA11 VAL 184 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.77 1xyjA11 VAL 184 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 1xyjA11 ARG 185 H -0.09 0.57 0.03 -0.55 8.46 8.40 1xyjA11 ARG 185 HA -0.12 -0.02 0.41 -0.75 4.34 3.85 1xyjA11 ARG 185 HB2 -0.13 0.11 0.21 -0.04 1.90 2.06 1xyjA11 ARG 185 HB3 -0.10 -0.05 0.15 -0.04 1.80 1.76 1xyjA11 ARG 185 HG2 -0.10 -0.06 0.06 -0.04 1.67 1.52 1xyjA11 ARG 185 HG3 -0.10 0.09 0.15 -0.04 1.67 1.77 1xyjA11 ARG 185 HD2 -0.08 -0.04 0.02 -0.04 3.22 3.07 1xyjA11 ARG 185 HD3 -0.09 0.01 0.01 -0.04 3.22 3.11 1xyjA11 GLN 186 H -0.08 0.34 -0.68 -0.55 8.47 7.51 1xyjA11 GLN 186 HA -0.04 0.07 0.79 -0.75 4.36 4.43 1xyjA11 GLN 186 HB2 -0.20 0.04 0.02 -0.04 2.15 1.97 1xyjA11 GLN 186 HB3 -0.08 0.08 0.06 -0.04 2.02 2.04 1xyjA11 GLN 186 HG2 -0.20 0.00 0.04 -0.04 2.40 2.20 1xyjA11 GLN 186 HG3 0.01 -0.02 0.17 -0.04 2.39 2.51 1xyjA11 GLN 186 HE21 -0.13 0.01 0.02 -0.04 6.97 6.83 1xyjA11 GLN 186 HE22 -0.09 0.02 0.03 -0.04 7.69 7.61 1xyjA11 HIS 187 H 0.03 0.48 -0.21 -0.55 8.41 8.16 1xyjA11 HIS 187 HA 0.03 0.09 0.37 -0.75 4.63 4.37 1xyjA11 HIS 187 HB2 0.07 0.11 0.00 -0.04 3.26 3.40 1xyjA11 HIS 187 HB3 0.08 -0.02 0.19 -0.04 3.20 3.40 1xyjA11 HIS 187 HD2 0.16 -0.02 0.11 -0.04 6.97 7.18 1xyjA11 HIS 187 HE1 0.07 -0.01 0.02 -0.04 7.75 7.79 1xyjA11 THR 188 H -0.06 0.07 -0.01 -0.55 8.28 7.74 1xyjA11 THR 188 HA -0.13 0.19 0.89 -0.75 4.39 4.58 1xyjA11 THR 188 HB -0.52 0.18 -0.08 -0.04 4.32 3.85 1xyjA11 THR 188 HG23 -0.18 0.01 -0.00 -0.04 1.22 1.01 1xyjA11 VAL 189 H -0.05 0.18 0.12 -0.55 8.24 7.95 1xyjA11 VAL 189 HA 0.00 0.06 0.46 -0.75 4.13 3.90 1xyjA11 VAL 189 HB -0.01 0.07 0.08 -0.04 2.12 2.21 1xyjA11 VAL 189 HG13 -0.01 0.02 0.06 -0.04 0.97 1.00 1xyjA11 VAL 189 HG23 -0.04 0.06 0.16 -0.04 0.95 1.09 1xyjA11 THR 190 H -0.01 0.04 -0.43 -0.55 8.28 7.34 1xyjA11 THR 190 HA 0.00 0.10 0.27 -0.75 4.39 4.01 1xyjA11 THR 190 HB -0.01 0.02 -0.02 -0.04 4.32 4.27 1xyjA11 THR 190 HG23 -0.24 -0.03 -0.29 -0.04 1.22 0.62 1xyjA11 THR 191 H 0.10 0.25 -0.43 -0.55 8.28 7.66 1xyjA11 THR 191 HA 0.02 0.18 0.76 -0.75 4.39 4.60 1xyjA11 THR 191 HB 0.25 -0.02 0.03 -0.04 4.32 4.54 1xyjA11 THR 191 HG23 -0.11 -0.01 0.01 -0.04 1.22 1.07 1xyjA11 THR 192 H 0.11 0.49 0.05 -0.55 8.28 8.38 1xyjA11 THR 192 HA 0.08 0.13 0.24 -0.75 4.39 4.09 1xyjA11 THR 192 HB 0.04 -0.03 0.11 -0.04 4.32 4.39 1xyjA11 THR 192 HG23 0.05 -0.02 0.08 -0.04 1.22 1.29 1xyjA11 THR 193 H 0.03 0.69 -0.01 -0.55 8.28 8.43 1xyjA11 THR 193 HA 0.01 0.02 0.43 -0.75 4.39 4.09 1xyjA11 THR 193 HB 0.01 0.01 0.12 -0.04 4.32 4.42 1xyjA11 THR 193 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1xyjA11 LYS 194 H 0.02 0.14 -0.67 -0.55 8.42 7.35 1xyjA11 LYS 194 HA 0.00 0.04 0.33 -0.75 4.32 3.94 1xyjA11 LYS 194 HB2 -0.00 0.12 0.09 -0.04 1.87 2.04 1xyjA11 LYS 194 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.84 1xyjA11 LYS 194 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 1xyjA11 LYS 194 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1xyjA11 LYS 194 HD2 -0.01 0.04 0.15 -0.04 1.69 1.83 1xyjA11 LYS 194 HD3 -0.01 -0.07 0.05 -0.04 1.68 1.61 1xyjA11 LYS 194 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 1xyjA11 LYS 194 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1xyjA11 GLY 195 H 0.01 0.41 -0.73 -0.55 8.43 7.58 1xyjA11 GLY 195 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1xyjA11 GLY 195 HA3 0.00 0.02 0.49 -0.51 4.01 4.01 1xyjA11 GLU 196 H 0.02 0.36 0.11 -0.55 8.60 8.54 1xyjA11 GLU 196 HA 0.01 0.14 0.70 -0.75 4.29 4.38 1xyjA11 GLU 196 HB2 -0.02 0.14 -0.10 -0.04 2.09 2.07 1xyjA11 GLU 196 HB3 0.01 -0.02 -0.19 -0.04 1.99 1.76 1xyjA11 GLU 196 HG2 -0.07 -0.31 0.05 -0.04 2.34 1.97 1xyjA11 GLU 196 HG3 -0.03 0.03 0.11 -0.04 2.34 2.40 1xyjA11 ASN 197 H 0.03 0.11 0.01 -0.55 8.53 8.14 1xyjA11 ASN 197 HA 0.10 0.19 0.58 -0.75 4.76 4.88 1xyjA11 ASN 197 HB2 0.04 0.05 -0.23 -0.04 2.88 2.69 1xyjA11 ASN 197 HB3 0.04 -0.03 0.06 -0.04 2.79 2.82 1xyjA11 ASN 197 HD21 0.02 0.03 -0.05 -0.04 7.03 7.00 1xyjA11 ASN 197 HD22 0.02 -0.02 0.00 -0.04 7.74 7.70 1xyjA11 PHE 198 H 0.12 0.09 -0.09 -0.55 8.34 7.91 1xyjA11 PHE 198 HA 0.03 -0.03 0.36 -0.75 4.62 4.23 1xyjA11 PHE 198 HB2 0.01 0.01 -0.27 -0.04 3.15 2.87 1xyjA11 PHE 198 HB3 0.03 0.03 0.04 -0.04 3.06 3.11 1xyjA11 PHE 198 HD2 0.03 -0.04 -0.14 -0.04 7.28 7.09 1xyjA11 PHE 198 HE2 0.04 0.05 -0.03 -0.04 7.38 7.39 1xyjA11 PHE 198 HZ 0.03 0.14 0.04 -0.04 7.32 7.50 1xyjA11 THR 199 H -0.03 0.08 0.09 -0.55 8.28 7.86 1xyjA11 THR 199 HA 0.05 0.19 0.33 -0.75 4.39 4.20 1xyjA11 THR 199 HB 0.03 -0.14 -0.01 -0.04 4.32 4.16 1xyjA11 THR 199 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1xyjA11 GLU 200 H 0.03 0.21 0.19 -0.55 8.60 8.49 1xyjA11 GLU 200 HA 0.06 0.15 0.26 -0.75 4.29 4.01 1xyjA11 GLU 200 HB2 0.02 0.09 0.16 -0.04 2.09 2.33 1xyjA11 GLU 200 HB3 0.01 -0.05 0.16 -0.04 1.99 2.06 1xyjA11 GLU 200 HG2 0.02 -0.05 -0.16 -0.04 2.34 2.11 1xyjA11 GLU 200 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 1xyjA11 THR 201 H -0.00 0.10 -0.15 -0.55 8.28 7.67 1xyjA11 THR 201 HA -0.03 0.06 0.45 -0.75 4.39 4.11 1xyjA11 THR 201 HB -0.29 0.03 0.03 -0.04 4.32 4.05 1xyjA11 THR 201 HG23 -0.56 0.02 -0.07 -0.04 1.22 0.57 1xyjA11 ASP 202 H 0.11 0.19 -0.29 -0.55 8.40 7.86 1xyjA11 ASP 202 HA 0.47 0.10 0.39 -0.75 4.63 4.84 1xyjA11 ASP 202 HB2 0.09 -0.08 0.08 -0.04 2.71 2.76 1xyjA11 ASP 202 HB3 -0.04 0.02 0.00 -0.04 2.70 2.65 1xyjA11 MET 203 H 0.26 0.55 -0.21 -0.55 8.47 8.53 1xyjA11 MET 203 HA 0.21 0.03 0.38 -0.75 4.52 4.39 1xyjA11 MET 203 HB2 0.13 0.05 0.05 -0.04 2.15 2.34 1xyjA11 MET 203 HB3 0.08 -0.04 -0.07 -0.04 2.03 1.96 1xyjA11 MET 203 HG2 0.31 -0.07 -0.05 -0.04 2.63 2.78 1xyjA11 MET 203 HG3 0.14 0.16 -0.03 -0.04 2.56 2.78 1xyjA11 MET 203 HE3 -0.15 -0.02 -0.02 -0.04 2.10 1.86 1xyjA11 LYS 204 H 0.08 0.72 -0.03 -0.55 8.42 8.63 1xyjA11 LYS 204 HA 0.04 -0.01 0.39 -0.75 4.32 3.99 1xyjA11 LYS 204 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 1xyjA11 LYS 204 HB3 -0.01 0.04 0.19 -0.04 1.79 1.96 1xyjA11 LYS 204 HG2 -0.02 -0.02 -0.20 -0.04 1.46 1.18 1xyjA11 LYS 204 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1xyjA11 LYS 204 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 1xyjA11 LYS 204 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1xyjA11 LYS 204 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1xyjA11 LYS 204 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1xyjA11 ILE 205 H 0.01 0.63 -0.12 -0.55 8.25 8.22 1xyjA11 ILE 205 HA -0.12 -0.05 0.33 -0.75 4.18 3.59 1xyjA11 ILE 205 HB -0.25 0.11 0.14 -0.04 1.89 1.84 1xyjA11 ILE 205 HG12 -0.47 -0.09 0.01 -0.04 1.49 0.90 1xyjA11 ILE 205 HG13 -0.15 -0.00 0.11 -0.04 1.21 1.12 1xyjA11 ILE 205 HG23 -0.72 -0.01 -0.04 -0.04 0.93 0.12 1xyjA11 ILE 205 HD13 0.00 -0.03 0.01 -0.04 0.88 0.82 1xyjA11 MET 206 H 0.11 0.65 -0.16 -0.55 8.47 8.52 1xyjA11 MET 206 HA 0.16 0.00 0.44 -0.75 4.52 4.36 1xyjA11 MET 206 HB2 0.17 0.13 0.22 -0.04 2.15 2.62 1xyjA11 MET 206 HB3 0.09 -0.07 -0.04 -0.04 2.03 1.97 1xyjA11 MET 206 HG2 0.33 -0.03 0.06 -0.04 2.63 2.95 1xyjA11 MET 206 HG3 0.52 0.05 0.03 -0.04 2.56 3.13 1xyjA11 MET 206 HE3 -0.38 -0.03 -0.07 -0.04 2.10 1.58 1xyjA11 GLU 207 H 0.06 0.72 -0.02 -0.55 8.60 8.82 1xyjA11 GLU 207 HA 0.05 -0.01 0.26 -0.75 4.29 3.83 1xyjA11 GLU 207 HB2 0.05 0.12 0.15 -0.04 2.09 2.37 1xyjA11 GLU 207 HB3 0.06 -0.06 0.01 -0.04 1.99 1.96 1xyjA11 GLU 207 HG2 0.05 -0.07 -0.03 -0.04 2.34 2.24 1xyjA11 GLU 207 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 1xyjA11 ARG 208 H 0.04 0.68 -0.12 -0.55 8.46 8.51 1xyjA11 ARG 208 HA 0.04 -0.04 0.36 -0.75 4.34 3.95 1xyjA11 ARG 208 HB2 0.03 0.12 0.11 -0.04 1.90 2.12 1xyjA11 ARG 208 HB3 0.06 0.07 0.09 -0.04 1.80 1.98 1xyjA11 ARG 208 HG2 0.07 -0.02 0.03 -0.04 1.67 1.70 1xyjA11 ARG 208 HG3 0.08 -0.06 -0.03 -0.04 1.67 1.62 1xyjA11 ARG 208 HD2 0.05 -0.08 -0.03 -0.04 3.22 3.13 1xyjA11 ARG 208 HD3 0.07 0.05 -0.26 -0.04 3.22 3.05 1xyjA11 VAL 209 H 0.06 0.77 -0.09 -0.55 8.24 8.44 1xyjA11 VAL 209 HA -0.00 -0.01 0.57 -0.75 4.13 3.93 1xyjA11 VAL 209 HB 0.15 0.03 0.12 -0.04 2.12 2.38 1xyjA11 VAL 209 HG13 0.16 0.03 0.04 -0.04 0.97 1.16 1xyjA11 VAL 209 HG23 -0.09 -0.02 0.02 -0.04 0.95 0.81 1xyjA11 VAL 210 H 0.05 0.74 0.04 -0.55 8.24 8.52 1xyjA11 VAL 210 HA 0.01 0.03 0.45 -0.75 4.13 3.86 1xyjA11 VAL 210 HB 0.05 0.08 0.09 -0.04 2.12 2.30 1xyjA11 VAL 210 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 1xyjA11 VAL 210 HG23 0.10 0.01 0.00 -0.04 0.95 1.02 1xyjA11 GLU 211 H 0.02 0.65 -0.21 -0.55 8.60 8.52 1xyjA11 GLU 211 HA 0.01 -0.02 0.51 -0.75 4.29 4.04 1xyjA11 GLU 211 HB2 0.02 0.26 0.21 -0.04 2.09 2.53 1xyjA11 GLU 211 HB3 0.01 -0.06 0.00 -0.04 1.99 1.91 1xyjA11 GLU 211 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.22 1xyjA11 GLU 211 HG3 0.01 0.14 0.03 -0.04 2.34 2.48 1xyjA11 GLN 212 H -0.01 0.41 -0.09 -0.55 8.47 8.23 1xyjA11 GLN 212 HA 0.00 -0.00 0.24 -0.75 4.36 3.84 1xyjA11 GLN 212 HB2 -0.03 -0.03 0.12 -0.04 2.15 2.17 1xyjA11 GLN 212 HB3 -0.06 0.10 0.22 -0.04 2.02 2.23 1xyjA11 GLN 212 HG2 -0.11 -0.04 -0.10 -0.04 2.40 2.11 1xyjA11 GLN 212 HG3 -0.08 0.05 -0.19 -0.04 2.39 2.14 1xyjA11 GLN 212 HE21 -0.03 0.00 -0.10 -0.04 6.97 6.80 1xyjA11 GLN 212 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1xyjA11 MET 213 H -0.04 0.59 -0.10 -0.55 8.47 8.37 1xyjA11 MET 213 HA -0.04 0.04 0.51 -0.75 4.52 4.28 1xyjA11 MET 213 HB2 -0.05 -0.02 -0.05 -0.04 2.15 1.99 1xyjA11 MET 213 HB3 -0.10 -0.04 -0.00 -0.04 2.03 1.85 1xyjA11 MET 213 HG2 -0.04 0.12 0.14 -0.04 2.63 2.82 1xyjA11 MET 213 HG3 -0.01 0.05 -0.18 -0.04 2.56 2.37 1xyjA11 MET 213 HE3 -0.21 -0.03 -0.22 -0.04 2.10 1.59 1xyjA11 CYS 214 H 0.00 0.51 -0.32 -0.55 8.50 8.14 1xyjA11 CYS 214 HA 0.02 0.10 0.65 -0.75 4.58 4.60 1xyjA11 CYS 214 HB2 0.04 0.03 0.12 -0.04 2.97 3.12 1xyjA11 CYS 214 HB3 0.02 0.05 0.22 -0.04 2.97 3.21 1xyjA11 VAL 215 H 0.02 0.50 -0.16 -0.55 8.24 8.05 1xyjA11 VAL 215 HA 0.14 0.05 0.58 -0.75 4.13 4.14 1xyjA11 VAL 215 HB 0.05 0.10 0.11 -0.04 2.12 2.35 1xyjA11 VAL 215 HG13 0.16 -0.02 -0.03 -0.04 0.97 1.04 1xyjA11 VAL 215 HG23 0.05 -0.00 -0.01 -0.04 0.95 0.95 1xyjA11 THR 216 H 0.01 0.45 -0.09 -0.55 8.28 8.10 1xyjA11 THR 216 HA 0.01 0.02 0.42 -0.75 4.39 4.09 1xyjA11 THR 216 HB -0.02 0.19 0.17 -0.04 4.32 4.62 1xyjA11 THR 216 HG23 -0.03 0.04 0.01 -0.04 1.22 1.20 1xyjA11 GLN 217 H -0.03 0.32 -0.38 -0.55 8.47 7.84 1xyjA11 GLN 217 HA -0.08 0.05 0.48 -0.75 4.36 4.05 1xyjA11 GLN 217 HB2 -0.26 -0.05 0.06 -0.04 2.15 1.86 1xyjA11 GLN 217 HB3 -0.11 0.04 0.04 -0.04 2.02 1.95 1xyjA11 GLN 217 HG2 -0.25 -0.04 -0.06 -0.04 2.40 2.01 1xyjA11 GLN 217 HG3 -0.10 0.15 0.08 -0.04 2.39 2.48 1xyjA11 GLN 217 HE21 -0.05 0.56 0.16 -0.04 6.97 7.60 1xyjA11 GLN 217 HE22 -0.12 -0.09 -0.04 -0.04 7.69 7.39 1xyjA11 TYR 218 H 0.11 0.29 -0.42 -0.55 8.29 7.72 1xyjA11 TYR 218 HA -0.04 -0.00 0.35 -0.75 4.56 4.12 1xyjA11 TYR 218 HB2 0.03 0.05 0.16 -0.04 3.06 3.25 1xyjA11 TYR 218 HB3 0.04 0.11 0.27 -0.04 2.98 3.36 1xyjA11 TYR 218 HD2 0.13 0.00 0.05 -0.04 7.15 7.30 1xyjA11 TYR 218 HE2 0.14 -0.01 -0.01 -0.04 6.85 6.92 1xyjA11 GLN 219 H 0.03 0.65 -0.07 -0.55 8.47 8.52 1xyjA11 GLN 219 HA -0.32 0.02 0.36 -0.75 4.36 3.67 1xyjA11 GLN 219 HB2 -0.06 -0.04 0.12 -0.04 2.15 2.12 1xyjA11 GLN 219 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1xyjA11 GLN 219 HG2 0.02 0.00 -0.09 -0.04 2.40 2.29 1xyjA11 GLN 219 HG3 -0.02 0.22 0.01 -0.04 2.39 2.56 1xyjA11 GLN 219 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.87 1xyjA11 GLN 219 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.61 1xyjA11 LYS 220 H -0.06 0.22 -0.50 -0.55 8.42 7.53 1xyjA11 LYS 220 HA -0.03 0.13 0.92 -0.75 4.32 4.58 1xyjA11 LYS 220 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.83 1xyjA11 LYS 220 HB3 -0.03 0.04 -0.06 -0.04 1.79 1.70 1xyjA11 LYS 220 HG2 -0.04 -0.00 -0.15 -0.04 1.46 1.22 1xyjA11 LYS 220 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 1xyjA11 LYS 220 HD2 -0.04 -0.02 -0.28 -0.04 1.69 1.31 1xyjA11 LYS 220 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.52 1xyjA11 LYS 220 HE2 -0.04 -0.00 -0.11 -0.04 2.99 2.80 1xyjA11 LYS 220 HE3 -0.05 -0.03 -0.07 -0.04 2.99 2.80 1xyjA11 GLU 221 H -0.06 0.60 0.15 -0.55 8.60 8.75 1xyjA11 GLU 221 HA -0.03 0.12 0.76 -0.75 4.29 4.38 1xyjA11 GLU 221 HB2 -0.09 -0.03 0.10 -0.04 2.09 2.04 1xyjA11 GLU 221 HB3 -0.09 0.15 0.15 -0.04 1.99 2.17 1xyjA11 GLU 221 HG2 0.05 -0.02 -0.18 -0.04 2.34 2.16 1xyjA11 GLU 221 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.29 1xyjA11 SER 222 H -0.06 0.41 0.06 -0.55 8.46 8.32 1xyjA11 SER 222 HA -0.12 0.05 0.33 -0.75 4.49 4.00 1xyjA11 SER 222 HB2 -0.15 0.05 0.16 -0.04 3.95 3.97 1xyjA11 SER 222 HB3 -0.15 -0.05 0.01 -0.04 3.93 3.70 1xyjA11 GLU 223 H 0.02 0.22 -0.26 -0.55 8.60 8.04 1xyjA11 GLU 223 HA 0.27 0.03 0.44 -0.75 4.29 4.27 1xyjA11 GLU 223 HB2 0.02 0.10 0.06 -0.04 2.09 2.23 1xyjA11 GLU 223 HB3 0.05 0.01 -0.04 -0.04 1.99 1.97 1xyjA11 GLU 223 HG2 0.07 -0.04 0.03 -0.04 2.34 2.36 1xyjA11 GLU 223 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 1xyjA11 ALA 224 H 0.03 0.17 -0.54 -0.55 8.40 7.52 1xyjA11 ALA 224 HA 0.03 -0.00 0.36 -0.75 4.34 3.98 1xyjA11 ALA 224 HB3 -0.01 0.00 0.17 -0.04 1.41 1.54 1xyjA11 TYR 225 H 0.12 0.20 -0.69 -0.55 8.29 7.37 1xyjA11 TYR 225 HA -0.02 0.07 0.86 -0.75 4.56 4.73 1xyjA11 TYR 225 HB2 -0.07 0.07 0.00 -0.04 3.06 3.02 1xyjA11 TYR 225 HB3 -0.17 -0.00 0.11 -0.04 2.98 2.87 1xyjA11 TYR 225 HD2 -0.04 0.01 -0.01 -0.04 7.15 7.08 1xyjA11 TYR 225 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 1xyjA11 TYR 226 H 0.08 0.58 0.23 -0.55 8.29 8.64 1xyjA11 TYR 226 HA -0.00 -0.03 0.41 -0.75 4.56 4.17 1xyjA11 TYR 226 HB2 0.00 -0.00 0.20 -0.04 3.06 3.22 1xyjA11 TYR 226 HB3 -0.01 -0.05 -0.01 -0.04 2.98 2.87 1xyjA11 TYR 226 HD2 -0.04 -0.03 -0.17 -0.04 7.15 6.88 1xyjA11 TYR 226 HE2 -0.06 -0.03 -0.06 -0.04 6.85 6.66 1xyjA11 GLN 227 H 0.16 0.60 0.02 -0.55 8.47 8.71 1xyjA11 GLN 227 HA 0.08 0.18 0.67 -0.75 4.36 4.53 1xyjA11 GLN 227 HB2 0.04 -0.09 0.10 -0.04 2.15 2.15 1xyjA11 GLN 227 HB3 0.05 0.02 -0.07 -0.04 2.02 1.98 1xyjA11 GLN 227 HG2 0.09 0.04 0.06 -0.04 2.40 2.55 1xyjA11 GLN 227 HG3 0.05 0.00 -0.16 -0.04 2.39 2.24 1xyjA11 GLN 227 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1xyjA11 GLN 227 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1xyjA11 ARG 228 H 0.04 0.10 0.03 -0.55 8.46 8.07 1xyjA11 ARG 228 HA 0.02 0.01 0.34 -0.75 4.34 3.95 1xyjA11 ARG 228 HB2 0.03 0.16 -0.12 -0.04 1.90 1.93 1xyjA11 ARG 228 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 1xyjA11 ARG 228 HG2 0.03 -0.08 -0.22 -0.04 1.67 1.36 1xyjA11 ARG 228 HG3 0.02 0.02 -0.13 -0.04 1.67 1.53 1xyjA11 ARG 228 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1xyjA11 ARG 228 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1xyjA11 ARG 229 H 0.04 0.68 0.30 -0.55 8.46 8.94 1xyjA11 ARG 229 HA -0.03 0.21 0.48 -0.75 4.34 4.24 1xyjA11 ARG 229 HB2 0.10 0.18 -0.22 -0.04 1.90 1.92 1xyjA11 ARG 229 HB3 0.04 -0.02 -0.05 -0.04 1.80 1.73 1xyjA11 ARG 229 HG2 -0.17 -0.00 0.13 -0.04 1.67 1.58 1xyjA11 ARG 229 HG3 0.16 0.03 0.05 -0.04 1.67 1.86 1xyjA11 ARG 229 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 1xyjA11 ARG 229 HD3 -0.06 0.01 -0.09 -0.04 3.22 3.04 1xyjA11 ALA 230 H -0.02 0.13 -0.02 -0.55 8.40 7.94 1xyjA11 ALA 230 HA -0.01 0.11 0.21 -0.75 4.34 3.89 1xyjA11 ALA 230 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 1xyjA11 SER 231 H -0.05 0.04 -0.08 -0.55 8.46 7.82 1xyjA11 SER 231 HA -0.06 -0.00 0.14 -0.75 4.49 3.82 1xyjA11 SER 231 HB2 -0.10 0.01 -0.25 -0.04 3.95 3.57 1xyjA11 SER 231 HB3 -0.06 0.10 -0.09 -0.04 3.93 3.84