============================================================================= 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 7.219 -8.796 -2.464 -99.200 -91.000 HIS 20 0.900 -5.388 14.292 -3.599 -99.200 -91.000 PHE 21 1.000 -8.853 8.929 -0.701 -99.200 -91.000 TYR 25 0.840 -20.155 6.847 -5.872 -99.200 -91.000 TYR 29 0.840 -18.026 2.292 -1.234 -99.200 -91.000 TYR 30 0.840 -11.282 2.878 0.040 -99.200 -91.000 TYR 35 0.840 -14.491 2.404 10.728 -99.200 -91.000 TYR 37 0.840 -6.595 2.473 4.748 -99.200 -91.000 TYR 42 0.840 3.571 -8.039 4.132 -99.200 -91.000 TYR 43 0.840 10.031 -2.204 2.043 -99.200 -91.000 TYR 49 0.840 17.517 8.696 -8.782 -99.200 -91.000 PHE 55 1.000 11.375 2.522 -7.964 -99.200 -91.000 HIS 57 0.900 0.743 -3.731 -10.662 -99.200 -91.000 HIS 67 0.900 -6.136 -3.882 4.443 -99.200 -91.000 PHE 78 1.000 -11.586 -3.958 -1.181 -99.200 -91.000 TYR 98 0.840 10.115 2.887 -3.646 -99.200 -91.000 TYR 105 0.840 19.366 0.148 1.142 -99.200 -91.000 TYR 106 0.840 19.346 9.397 -1.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyjA15 VAL 121 HA -0.02 -0.02 0.07 -0.75 4.13 3.40 1xyjA15 VAL 121 HB -0.01 0.01 0.04 -0.04 2.12 2.13 1xyjA15 VAL 121 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.90 1xyjA15 VAL 121 HG23 0.01 0.00 0.04 -0.04 0.95 0.95 1xyjA15 VAL 122 H -0.05 0.28 -0.02 -0.55 8.24 7.91 1xyjA15 VAL 122 HA -0.12 0.12 0.22 -0.75 4.13 3.60 1xyjA15 VAL 122 HB -0.06 0.12 -0.18 -0.04 2.12 1.95 1xyjA15 VAL 122 HG13 -0.04 0.04 0.07 -0.04 0.97 1.01 1xyjA15 VAL 122 HG23 -0.07 -0.04 -0.27 -0.04 0.95 0.52 1xyjA15 GLY 123 H -0.13 0.35 0.16 -0.55 8.43 8.28 1xyjA15 GLY 123 HA2 -0.08 0.17 0.71 -0.51 4.01 4.30 1xyjA15 GLY 123 HA3 -0.10 0.04 0.41 -0.51 4.01 3.84 1xyjA15 GLY 124 H -0.10 0.47 -0.58 -0.55 8.43 7.68 1xyjA15 GLY 124 HA2 -0.08 0.06 0.25 -0.51 4.01 3.74 1xyjA15 GLY 124 HA3 -0.12 0.15 0.51 -0.51 4.01 4.04 1xyjA15 LEU 125 H -0.23 0.02 -0.49 -0.55 8.37 7.12 1xyjA15 LEU 125 HA -0.73 0.19 0.44 -0.75 4.35 3.50 1xyjA15 LEU 125 HB2 -0.51 -0.02 0.19 -0.04 1.64 1.26 1xyjA15 LEU 125 HB3 -0.80 0.05 0.02 -0.04 1.64 0.87 1xyjA15 LEU 125 HG -0.26 -0.06 0.05 -0.04 1.64 1.33 1xyjA15 LEU 125 HD13 -0.60 0.05 0.08 -0.04 0.93 0.42 1xyjA15 LEU 125 HD23 -0.28 -0.00 -0.01 -0.04 0.89 0.56 1xyjA15 GLY 126 H -0.02 0.47 -0.41 -0.55 8.43 7.93 1xyjA15 GLY 126 HA2 -0.02 0.04 0.09 -0.51 4.01 3.61 1xyjA15 GLY 126 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 1xyjA15 GLY 127 H 0.09 0.20 -0.70 -0.55 8.43 7.47 1xyjA15 GLY 127 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 1xyjA15 GLY 127 HA3 0.01 0.07 0.45 -0.51 4.01 4.03 1xyjA15 TYR 128 H 0.09 0.22 0.09 -0.55 8.29 8.14 1xyjA15 TYR 128 HA -0.14 0.11 0.91 -0.75 4.56 4.69 1xyjA15 TYR 128 HB2 -0.30 -0.05 0.15 -0.04 3.06 2.82 1xyjA15 TYR 128 HB3 -0.09 0.11 0.06 -0.04 2.98 3.02 1xyjA15 TYR 128 HD2 -0.06 -0.11 -0.27 -0.04 7.15 6.68 1xyjA15 TYR 128 HE2 -0.03 -0.00 -0.24 -0.04 6.85 6.54 1xyjA15 MET 129 H -0.30 0.31 0.28 -0.55 8.47 8.22 1xyjA15 MET 129 HA 0.07 0.14 0.69 -0.75 4.52 4.67 1xyjA15 MET 129 HB2 -0.74 -0.03 -0.04 -0.04 2.15 1.30 1xyjA15 MET 129 HB3 -0.02 0.03 0.03 -0.04 2.03 2.03 1xyjA15 MET 129 HG2 -0.04 0.02 -0.03 -0.04 2.63 2.55 1xyjA15 MET 129 HG3 -0.17 0.05 0.00 -0.04 2.56 2.39 1xyjA15 MET 129 HE3 -0.14 -0.01 -0.04 -0.04 2.10 1.87 1xyjA15 LEU 130 H 0.19 0.23 0.16 -0.55 8.37 8.40 1xyjA15 LEU 130 HA 0.42 0.23 0.68 -0.75 4.35 4.93 1xyjA15 LEU 130 HB2 -0.13 -0.03 -0.49 -0.04 1.64 0.94 1xyjA15 LEU 130 HB3 -0.02 0.00 -0.22 -0.04 1.64 1.36 1xyjA15 LEU 130 HG -0.03 0.13 -0.23 -0.04 1.64 1.47 1xyjA15 LEU 130 HD13 -0.28 -0.01 -0.15 -0.04 0.93 0.45 1xyjA15 LEU 130 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 1xyjA15 GLY 131 H 0.06 0.60 0.20 -0.55 8.43 8.75 1xyjA15 GLY 131 HA2 -0.02 0.07 0.57 -0.51 4.01 4.12 1xyjA15 GLY 131 HA3 -0.16 0.05 0.30 -0.51 4.01 3.69 1xyjA15 SER 132 H -0.03 0.09 0.13 -0.55 8.46 8.09 1xyjA15 SER 132 HA -0.00 0.02 0.31 -0.75 4.49 4.06 1xyjA15 SER 132 HB2 -0.01 0.06 -0.02 -0.04 3.95 3.94 1xyjA15 SER 132 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 1xyjA15 ALA 133 H -0.01 0.07 0.18 -0.55 8.40 8.10 1xyjA15 ALA 133 HA -0.01 0.17 0.44 -0.75 4.34 4.19 1xyjA15 ALA 133 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1xyjA15 MET 134 H -0.01 0.33 0.18 -0.55 8.47 8.43 1xyjA15 MET 134 HA -0.01 0.03 0.83 -0.75 4.52 4.61 1xyjA15 MET 134 HB2 -0.02 0.00 -0.01 -0.04 2.15 2.08 1xyjA15 MET 134 HB3 -0.03 0.14 -0.11 -0.04 2.03 2.00 1xyjA15 MET 134 HG2 -0.03 -0.02 -0.54 -0.04 2.63 2.00 1xyjA15 MET 134 HG3 -0.03 -0.07 -0.03 -0.04 2.56 2.39 1xyjA15 MET 134 HE3 -0.05 -0.02 0.05 -0.04 2.10 2.04 1xyjA15 SER 135 H -0.01 0.10 0.00 -0.55 8.46 8.01 1xyjA15 SER 135 HA 0.05 0.27 0.62 -0.75 4.49 4.68 1xyjA15 SER 135 HB2 0.03 0.05 -0.11 -0.04 3.95 3.88 1xyjA15 SER 135 HB3 0.01 -0.02 0.08 -0.04 3.93 3.97 1xyjA15 ARG 136 H -0.01 0.15 0.08 -0.55 8.46 8.13 1xyjA15 ARG 136 HA -0.20 0.07 0.31 -0.75 4.34 3.76 1xyjA15 ARG 136 HB2 -0.70 -0.08 0.10 -0.04 1.90 1.18 1xyjA15 ARG 136 HB3 -0.61 0.08 0.17 -0.04 1.80 1.39 1xyjA15 ARG 136 HG2 -0.14 -0.02 0.11 -0.04 1.67 1.59 1xyjA15 ARG 136 HG3 -0.24 -0.05 0.01 -0.04 1.67 1.35 1xyjA15 ARG 136 HD2 -0.09 -0.03 0.00 -0.04 3.22 3.07 1xyjA15 ARG 136 HD3 -0.20 0.21 0.08 -0.04 3.22 3.27 1xyjA15 PRO 137 HA -0.08 0.17 0.41 -0.51 4.44 4.43 1xyjA15 PRO 137 HB2 -0.06 -0.03 -0.04 -0.04 2.28 2.11 1xyjA15 PRO 137 HB3 -0.04 0.08 -0.02 -0.04 2.02 2.01 1xyjA15 PRO 137 HG2 -0.07 -0.07 0.00 -0.04 2.03 1.85 1xyjA15 PRO 137 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1xyjA15 PRO 137 HD2 -0.13 -0.01 0.16 -0.04 3.68 3.66 1xyjA15 PRO 137 HD3 0.00 0.31 0.17 -0.04 3.65 4.09 1xyjA15 LEU 138 H -0.25 0.02 -0.55 -0.55 8.37 7.04 1xyjA15 LEU 138 HA -0.38 -0.11 0.30 -0.75 4.35 3.41 1xyjA15 LEU 138 HB2 -0.18 0.03 -0.06 -0.04 1.64 1.39 1xyjA15 LEU 138 HB3 -0.14 0.05 -0.02 -0.04 1.64 1.49 1xyjA15 LEU 138 HG -0.11 -0.01 -0.03 -0.04 1.64 1.45 1xyjA15 LEU 138 HD13 -0.14 0.03 -0.16 -0.04 0.93 0.63 1xyjA15 LEU 138 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.63 1xyjA15 ILE 139 H -0.73 -0.02 0.00 -0.55 8.25 6.96 1xyjA15 ILE 139 HA -0.20 0.18 0.31 -0.75 4.18 3.72 1xyjA15 ILE 139 HB -1.28 -0.02 0.03 -0.04 1.89 0.58 1xyjA15 ILE 139 HG12 -0.16 0.10 -0.08 -0.04 1.49 1.31 1xyjA15 ILE 139 HG13 -0.36 -0.03 -0.16 -0.04 1.21 0.62 1xyjA15 ILE 139 HG23 -0.40 -0.09 0.05 -0.04 0.93 0.46 1xyjA15 ILE 139 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.79 1xyjA15 HIS 140 H -0.03 0.10 0.13 -0.55 8.41 8.06 1xyjA15 HIS 140 HA -0.00 0.17 0.50 -0.75 4.63 4.54 1xyjA15 HIS 140 HB2 0.04 0.03 0.03 -0.04 3.26 3.33 1xyjA15 HIS 140 HB3 0.01 0.08 0.14 -0.04 3.20 3.39 1xyjA15 HIS 140 HD2 0.08 -0.17 0.02 -0.04 6.97 6.86 1xyjA15 HIS 140 HE1 0.05 0.06 0.04 -0.04 7.75 7.86 1xyjA15 PHE 141 H -0.55 0.00 -0.12 -0.55 8.34 7.12 1xyjA15 PHE 141 HA -0.17 -0.10 0.29 -0.75 4.62 3.89 1xyjA15 PHE 141 HB2 -0.07 0.29 -0.15 -0.04 3.15 3.18 1xyjA15 PHE 141 HB3 -0.04 -0.05 0.17 -0.04 3.06 3.10 1xyjA15 PHE 141 HD2 -0.16 0.00 0.02 -0.04 7.28 7.10 1xyjA15 PHE 141 HE2 -0.09 0.04 -0.02 -0.04 7.38 7.26 1xyjA15 PHE 141 HZ -0.20 0.05 -0.03 -0.04 7.32 7.10 1xyjA15 GLY 142 H 0.34 0.00 -0.11 -0.55 8.43 8.11 1xyjA15 GLY 142 HA2 0.12 0.23 0.48 -0.51 4.01 4.33 1xyjA15 GLY 142 HA3 0.16 -0.02 0.24 -0.51 4.01 3.87 1xyjA15 ASN 143 H 0.07 -0.07 -0.48 -0.55 8.53 7.50 1xyjA15 ASN 143 HA 0.03 0.11 0.59 -0.75 4.76 4.74 1xyjA15 ASN 143 HB2 -0.02 -0.17 0.04 -0.04 2.88 2.69 1xyjA15 ASN 143 HB3 -0.01 0.07 0.06 -0.04 2.79 2.87 1xyjA15 ASN 143 HD21 -0.18 -0.18 -0.14 -0.04 7.03 6.48 1xyjA15 ASN 143 HD22 -0.60 0.12 -0.17 -0.04 7.74 7.05 1xyjA15 ASP 144 H 0.05 0.01 0.10 -0.55 8.40 8.00 1xyjA15 ASP 144 HA 0.06 0.31 0.84 -0.75 4.63 5.07 1xyjA15 ASP 144 HB2 0.05 0.17 -0.06 -0.04 2.71 2.82 1xyjA15 ASP 144 HB3 0.06 -0.08 0.14 -0.04 2.70 2.78 1xyjA15 TYR 145 H 0.15 0.13 0.16 -0.55 8.29 8.18 1xyjA15 TYR 145 HA 0.01 0.15 0.33 -0.75 4.56 4.30 1xyjA15 TYR 145 HB2 -0.02 0.09 0.15 -0.04 3.06 3.24 1xyjA15 TYR 145 HB3 -0.04 -0.11 0.19 -0.04 2.98 2.98 1xyjA15 TYR 145 HD2 -0.06 -0.04 -0.03 -0.04 7.15 6.98 1xyjA15 TYR 145 HE2 -0.11 0.01 -0.03 -0.04 6.85 6.68 1xyjA15 GLU 146 H 0.18 0.04 -0.08 -0.55 8.60 8.19 1xyjA15 GLU 146 HA -0.10 0.11 0.35 -0.75 4.29 3.89 1xyjA15 GLU 146 HB2 -0.03 -0.11 0.02 -0.04 2.09 1.94 1xyjA15 GLU 146 HB3 -0.19 0.08 -0.16 -0.04 1.99 1.68 1xyjA15 GLU 146 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.28 1xyjA15 GLU 146 HG3 0.17 -0.02 0.01 -0.04 2.34 2.46 1xyjA15 ASP 147 H -0.05 -0.03 -0.51 -0.55 8.40 7.26 1xyjA15 ASP 147 HA -0.18 0.03 0.37 -0.75 4.63 4.10 1xyjA15 ASP 147 HB2 -0.02 -0.09 -0.08 -0.04 2.71 2.48 1xyjA15 ASP 147 HB3 0.03 -0.03 -0.24 -0.04 2.70 2.43 1xyjA15 ARG 148 H 0.05 0.65 -0.13 -0.55 8.46 8.47 1xyjA15 ARG 148 HA 0.06 0.01 0.36 -0.75 4.34 4.02 1xyjA15 ARG 148 HB2 0.04 0.17 0.13 -0.04 1.90 2.19 1xyjA15 ARG 148 HB3 0.02 0.01 -0.05 -0.04 1.80 1.74 1xyjA15 ARG 148 HG2 0.03 -0.00 0.01 -0.04 1.67 1.67 1xyjA15 ARG 148 HG3 0.04 -0.01 0.03 -0.04 1.67 1.70 1xyjA15 ARG 148 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 1xyjA15 ARG 148 HD3 0.05 -0.00 -0.04 -0.04 3.22 3.19 1xyjA15 TYR 149 H 0.09 0.34 -0.25 -0.55 8.29 7.92 1xyjA15 TYR 149 HA -0.10 0.02 0.26 -0.75 4.56 3.98 1xyjA15 TYR 149 HB2 -0.27 0.09 0.15 -0.04 3.06 2.99 1xyjA15 TYR 149 HB3 -0.07 0.09 0.12 -0.04 2.98 3.08 1xyjA15 TYR 149 HD2 -0.11 0.02 -0.08 -0.04 7.15 6.94 1xyjA15 TYR 149 HE2 -0.17 -0.02 -0.01 -0.04 6.85 6.61 1xyjA15 TYR 150 H 0.28 0.33 -0.44 -0.55 8.29 7.91 1xyjA15 TYR 150 HA 0.02 0.10 0.64 -0.75 4.56 4.58 1xyjA15 TYR 150 HB2 0.11 0.10 0.14 -0.04 3.06 3.37 1xyjA15 TYR 150 HB3 0.29 -0.01 -0.04 -0.04 2.98 3.18 1xyjA15 TYR 150 HD2 0.28 0.01 -0.09 -0.04 7.15 7.30 1xyjA15 TYR 150 HE2 0.18 -0.03 -0.02 -0.04 6.85 6.93 1xyjA15 ARG 151 H 0.20 0.68 0.14 -0.55 8.46 8.93 1xyjA15 ARG 151 HA 0.06 -0.01 0.33 -0.75 4.34 3.97 1xyjA15 ARG 151 HB2 0.08 0.02 0.16 -0.04 1.90 2.11 1xyjA15 ARG 151 HB3 0.03 -0.00 -0.04 -0.04 1.80 1.76 1xyjA15 ARG 151 HG2 0.07 -0.03 0.04 -0.04 1.67 1.71 1xyjA15 ARG 151 HG3 0.19 0.03 -0.02 -0.04 1.67 1.83 1xyjA15 ARG 151 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 1xyjA15 ARG 151 HD3 0.06 0.05 -0.03 -0.04 3.22 3.27 1xyjA15 GLU 152 H -0.03 0.57 -0.10 -0.55 8.60 8.49 1xyjA15 GLU 152 HA -0.05 0.03 0.32 -0.75 4.29 3.84 1xyjA15 GLU 152 HB2 -0.10 0.08 -0.02 -0.04 2.09 2.01 1xyjA15 GLU 152 HB3 -0.03 -0.03 0.11 -0.04 1.99 2.00 1xyjA15 GLU 152 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 1xyjA15 GLU 152 HG3 -0.02 0.18 0.06 -0.04 2.34 2.52 1xyjA15 ASN 153 H -0.24 0.50 -0.59 -0.55 8.53 7.65 1xyjA15 ASN 153 HA -1.03 0.10 0.80 -0.75 4.76 3.87 1xyjA15 ASN 153 HB2 -0.33 0.14 0.11 -0.04 2.88 2.75 1xyjA15 ASN 153 HB3 -0.26 -0.07 0.17 -0.04 2.79 2.59 1xyjA15 ASN 153 HD21 -0.38 0.54 0.09 -0.04 7.03 7.23 1xyjA15 ASN 153 HD22 -0.29 -0.10 -0.05 -0.04 7.74 7.26 1xyjA15 MET 154 H -0.33 0.49 -0.06 -0.55 8.47 8.02 1xyjA15 MET 154 HA 0.15 0.06 0.46 -0.75 4.52 4.44 1xyjA15 MET 154 HB2 -0.08 0.20 0.16 -0.04 2.15 2.38 1xyjA15 MET 154 HB3 -0.14 -0.07 0.13 -0.04 2.03 1.90 1xyjA15 MET 154 HG2 0.28 -0.00 -0.11 -0.04 2.63 2.76 1xyjA15 MET 154 HG3 0.13 -0.01 -0.56 -0.04 2.56 2.08 1xyjA15 MET 154 HE3 -0.73 -0.00 0.04 -0.04 2.10 1.36 1xyjA15 TYR 155 H -0.67 0.14 -0.62 -0.55 8.29 6.59 1xyjA15 TYR 155 HA 0.05 0.08 0.35 -0.75 4.56 4.28 1xyjA15 TYR 155 HB2 0.03 0.01 0.09 -0.04 3.06 3.16 1xyjA15 TYR 155 HB3 0.02 -0.00 0.07 -0.04 2.98 3.02 1xyjA15 TYR 155 HD2 0.02 0.00 -0.08 -0.04 7.15 7.05 1xyjA15 TYR 155 HE2 -0.01 -0.01 0.07 -0.04 6.85 6.86 1xyjA15 ARG 156 H 0.24 0.17 -0.56 -0.55 8.46 7.76 1xyjA15 ARG 156 HA 0.20 0.18 0.67 -0.75 4.34 4.63 1xyjA15 ARG 156 HB2 0.13 -0.01 0.15 -0.04 1.90 2.13 1xyjA15 ARG 156 HB3 0.23 -0.03 -0.07 -0.04 1.80 1.89 1xyjA15 ARG 156 HG2 0.10 -0.06 0.04 -0.04 1.67 1.71 1xyjA15 ARG 156 HG3 0.14 0.07 0.04 -0.04 1.67 1.88 1xyjA15 ARG 156 HD2 0.21 -0.02 -0.08 -0.04 3.22 3.30 1xyjA15 ARG 156 HD3 0.15 -0.03 -0.14 -0.04 3.22 3.15 1xyjA15 TYR 157 H 0.35 0.16 -0.17 -0.55 8.29 8.09 1xyjA15 TYR 157 HA 0.01 0.09 0.54 -0.75 4.56 4.44 1xyjA15 TYR 157 HB2 0.03 -0.01 0.13 -0.04 3.06 3.17 1xyjA15 TYR 157 HB3 -0.02 0.07 0.05 -0.04 2.98 3.03 1xyjA15 TYR 157 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 1xyjA15 TYR 157 HE2 0.11 -0.03 -0.04 -0.04 6.85 6.85 1xyjA15 PRO 158 HA 0.12 0.09 0.45 -0.51 4.44 4.59 1xyjA15 PRO 158 HB2 -0.01 0.10 0.21 -0.04 2.28 2.53 1xyjA15 PRO 158 HB3 0.12 0.05 0.20 -0.04 2.02 2.34 1xyjA15 PRO 158 HG2 -0.06 0.06 0.02 -0.04 2.03 2.02 1xyjA15 PRO 158 HG3 -0.23 0.05 0.12 -0.04 2.03 1.92 1xyjA15 PRO 158 HD2 -0.16 0.00 0.18 -0.04 3.68 3.67 1xyjA15 PRO 158 HD3 -1.04 0.15 0.23 -0.04 3.65 2.95 1xyjA15 ASN 159 H 0.03 0.11 0.19 -0.55 8.53 8.31 1xyjA15 ASN 159 HA 0.03 0.10 0.46 -0.75 4.76 4.60 1xyjA15 ASN 159 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.90 1xyjA15 ASN 159 HB3 0.00 -0.03 0.05 -0.04 2.79 2.77 1xyjA15 ASN 159 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 1xyjA15 ASN 159 HD22 0.03 0.00 0.00 -0.04 7.74 7.73 1xyjA15 GLN 160 H -0.03 0.16 -0.05 -0.55 8.47 7.99 1xyjA15 GLN 160 HA -0.03 0.11 0.62 -0.75 4.36 4.30 1xyjA15 GLN 160 HB2 -0.09 -0.09 -0.10 -0.04 2.15 1.83 1xyjA15 GLN 160 HB3 -0.07 0.07 -0.00 -0.04 2.02 1.98 1xyjA15 GLN 160 HG2 -0.02 0.09 0.15 -0.04 2.40 2.58 1xyjA15 GLN 160 HG3 -0.02 0.01 -0.33 -0.04 2.39 2.01 1xyjA15 GLN 160 HE21 -0.00 0.39 -0.23 -0.04 6.97 7.09 1xyjA15 GLN 160 HE22 0.01 -0.02 -0.13 -0.04 7.69 7.50 1xyjA15 VAL 161 H -0.04 0.19 0.14 -0.55 8.24 7.98 1xyjA15 VAL 161 HA -0.05 0.12 0.93 -0.75 4.13 4.37 1xyjA15 VAL 161 HB 0.06 0.13 -0.04 -0.04 2.12 2.24 1xyjA15 VAL 161 HG13 0.01 0.03 -0.10 -0.04 0.97 0.88 1xyjA15 VAL 161 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 1xyjA15 TYR 162 H 0.09 0.12 0.15 -0.55 8.29 8.10 1xyjA15 TYR 162 HA 0.20 0.23 0.70 -0.75 4.56 4.94 1xyjA15 TYR 162 HB2 0.10 -0.08 0.04 -0.04 3.06 3.07 1xyjA15 TYR 162 HB3 0.17 0.01 -0.00 -0.04 2.98 3.12 1xyjA15 TYR 162 HD2 0.07 0.10 -0.19 -0.04 7.15 7.09 1xyjA15 TYR 162 HE2 0.03 0.03 -0.02 -0.04 6.85 6.85 1xyjA15 TYR 163 H 0.32 0.77 0.31 -0.55 8.29 9.15 1xyjA15 TYR 163 HA 0.17 -0.02 0.34 -0.75 4.56 4.30 1xyjA15 TYR 163 HB2 -0.05 -0.03 0.14 -0.04 3.06 3.08 1xyjA15 TYR 163 HB3 0.03 0.15 -0.09 -0.04 2.98 3.03 1xyjA15 TYR 163 HD2 -0.11 0.10 -0.24 -0.04 7.15 6.86 1xyjA15 TYR 163 HE2 -0.09 -0.04 -0.42 -0.04 6.85 6.26 1xyjA15 ARG 164 H -0.02 0.22 0.14 -0.55 8.46 8.24 1xyjA15 ARG 164 HA -0.67 0.15 0.89 -0.75 4.34 3.95 1xyjA15 ARG 164 HB2 -0.22 -0.10 0.05 -0.04 1.90 1.59 1xyjA15 ARG 164 HB3 -0.21 0.14 -0.08 -0.04 1.80 1.61 1xyjA15 ARG 164 HG2 -0.50 0.08 0.08 -0.04 1.67 1.28 1xyjA15 ARG 164 HG3 -1.48 -0.05 -0.02 -0.04 1.67 0.08 1xyjA15 ARG 164 HD2 -0.08 -0.08 -0.02 -0.04 3.22 3.00 1xyjA15 ARG 164 HD3 -0.12 0.06 -0.01 -0.04 3.22 3.11 1xyjA15 PRO 165 HA -0.22 -0.03 0.30 -0.51 4.44 3.99 1xyjA15 PRO 165 HB2 -0.13 0.05 0.02 -0.04 2.28 2.18 1xyjA15 PRO 165 HB3 -0.10 0.03 0.08 -0.04 2.02 1.98 1xyjA15 PRO 165 HG2 -0.14 0.04 0.08 -0.04 2.03 1.96 1xyjA15 PRO 165 HG3 -0.19 0.05 0.09 -0.04 2.03 1.94 1xyjA15 PRO 165 HD2 -0.26 0.09 0.16 -0.04 3.68 3.63 1xyjA15 PRO 165 HD3 -0.40 0.14 0.25 -0.04 3.65 3.60 1xyjA15 VAL 166 H -0.15 0.02 0.17 -0.55 8.24 7.73 1xyjA15 VAL 166 HA -0.28 0.06 0.53 -0.75 4.13 3.68 1xyjA15 VAL 166 HB -0.30 0.07 -0.04 -0.04 2.12 1.80 1xyjA15 VAL 166 HG13 -0.70 0.00 0.03 -0.04 0.97 0.26 1xyjA15 VAL 166 HG23 -0.43 -0.02 -0.00 -0.04 0.95 0.45 1xyjA15 ASP 167 H -0.00 0.34 0.24 -0.55 8.40 8.43 1xyjA15 ASP 167 HA -0.12 0.07 0.30 -0.75 4.63 4.13 1xyjA15 ASP 167 HB2 -0.06 0.12 -0.06 -0.04 2.71 2.68 1xyjA15 ASP 167 HB3 0.04 -0.03 -0.01 -0.04 2.70 2.66 1xyjA15 GLN 168 H 0.03 0.09 0.08 -0.55 8.47 8.12 1xyjA15 GLN 168 HA 0.08 0.03 0.30 -0.75 4.36 4.02 1xyjA15 GLN 168 HB2 0.04 -0.05 -0.15 -0.04 2.15 1.94 1xyjA15 GLN 168 HB3 0.07 0.10 0.01 -0.04 2.02 2.17 1xyjA15 GLN 168 HG2 -0.15 0.00 0.19 -0.04 2.40 2.40 1xyjA15 GLN 168 HG3 -0.05 -0.01 0.10 -0.04 2.39 2.39 1xyjA15 GLN 168 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 1xyjA15 GLN 168 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.60 1xyjA15 TYR 169 H -0.11 0.30 0.23 -0.55 8.29 8.16 1xyjA15 TYR 169 HA 0.38 0.08 0.23 -0.75 4.56 4.50 1xyjA15 TYR 169 HB2 0.16 -0.11 0.16 -0.04 3.06 3.22 1xyjA15 TYR 169 HB3 0.13 0.18 0.05 -0.04 2.98 3.30 1xyjA15 TYR 169 HD2 0.04 -0.04 -0.19 -0.04 7.15 6.91 1xyjA15 TYR 169 HE2 0.04 -0.00 -0.05 -0.04 6.85 6.79 1xyjA15 SER 170 H 0.25 0.09 0.07 -0.55 8.46 8.32 1xyjA15 SER 170 HA 0.05 -0.09 0.40 -0.75 4.49 4.09 1xyjA15 SER 170 HB2 -0.23 0.11 -0.26 -0.04 3.95 3.53 1xyjA15 SER 170 HB3 -0.08 0.04 0.00 -0.04 3.93 3.85 1xyjA15 ASN 171 H -0.08 0.06 0.09 -0.55 8.53 8.05 1xyjA15 ASN 171 HA -0.12 -0.07 0.33 -0.75 4.76 4.15 1xyjA15 ASN 171 HB2 -0.10 0.16 -0.02 -0.04 2.88 2.87 1xyjA15 ASN 171 HB3 -0.10 -0.01 0.12 -0.04 2.79 2.76 1xyjA15 ASN 171 HD21 -0.05 0.03 0.01 -0.04 7.03 6.98 1xyjA15 ASN 171 HD22 -0.03 0.00 0.01 -0.04 7.74 7.67 1xyjA15 GLN 172 H -0.25 0.12 -0.10 -0.55 8.47 7.69 1xyjA15 GLN 172 HA -0.21 0.12 0.50 -0.75 4.36 4.01 1xyjA15 GLN 172 HB2 -1.59 0.00 -0.07 -0.04 2.15 0.46 1xyjA15 GLN 172 HB3 -0.43 -0.09 -0.08 -0.04 2.02 1.38 1xyjA15 GLN 172 HG2 -0.28 0.09 0.10 -0.04 2.40 2.28 1xyjA15 GLN 172 HG3 -0.57 0.12 -0.43 -0.04 2.39 1.47 1xyjA15 GLN 172 HE21 -0.19 0.02 -0.15 -0.04 6.97 6.61 1xyjA15 GLN 172 HE22 0.08 0.03 -0.10 -0.04 7.69 7.66 1xyjA15 ASN 173 H -0.08 0.28 0.06 -0.55 8.53 8.24 1xyjA15 ASN 173 HA -0.02 0.10 0.58 -0.75 4.76 4.66 1xyjA15 ASN 173 HB2 -0.04 0.04 0.15 -0.04 2.88 2.98 1xyjA15 ASN 173 HB3 -0.03 0.04 0.04 -0.04 2.79 2.80 1xyjA15 ASN 173 HD21 -0.05 -0.02 0.08 -0.04 7.03 7.00 1xyjA15 ASN 173 HD22 -0.04 0.05 0.03 -0.04 7.74 7.74 1xyjA15 ASN 174 H -0.01 0.08 -0.30 -0.55 8.53 7.75 1xyjA15 ASN 174 HA 0.15 0.01 0.41 -0.75 4.76 4.57 1xyjA15 ASN 174 HB2 0.05 0.04 -0.05 -0.04 2.88 2.88 1xyjA15 ASN 174 HB3 0.11 0.09 0.01 -0.04 2.79 2.97 1xyjA15 ASN 174 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 1xyjA15 ASN 174 HD22 0.03 0.03 -0.04 -0.04 7.74 7.71 1xyjA15 PHE 175 H 0.16 0.36 -0.54 -0.55 8.34 7.77 1xyjA15 PHE 175 HA 0.15 0.16 0.73 -0.75 4.62 4.90 1xyjA15 PHE 175 HB2 -0.10 0.06 0.13 -0.04 3.15 3.20 1xyjA15 PHE 175 HB3 -0.27 0.00 -0.04 -0.04 3.06 2.71 1xyjA15 PHE 175 HD2 -0.12 -0.02 -0.04 -0.04 7.28 7.06 1xyjA15 PHE 175 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 1xyjA15 PHE 175 HZ 0.13 0.26 -0.30 -0.04 7.32 7.37 1xyjA15 VAL 176 H 0.17 0.13 -0.08 -0.55 8.24 7.91 1xyjA15 VAL 176 HA 0.15 0.08 0.53 -0.75 4.13 4.14 1xyjA15 VAL 176 HB 0.04 0.08 0.24 -0.04 2.12 2.43 1xyjA15 VAL 176 HG13 0.08 -0.02 -0.04 -0.04 0.97 0.95 1xyjA15 VAL 176 HG23 0.05 -0.00 0.08 -0.04 0.95 1.04 1xyjA15 HIS 177 H 0.19 0.41 0.13 -0.55 8.41 8.59 1xyjA15 HIS 177 HA 0.09 -0.05 0.52 -0.75 4.63 4.44 1xyjA15 HIS 177 HB2 0.06 0.06 0.06 -0.04 3.26 3.41 1xyjA15 HIS 177 HB3 0.07 -0.01 0.08 -0.04 3.20 3.29 1xyjA15 HIS 177 HD2 0.06 -0.03 -0.18 -0.04 6.97 6.77 1xyjA15 HIS 177 HE1 0.03 0.03 -0.02 -0.04 7.75 7.74 1xyjA15 ASP 178 H 0.05 0.11 0.02 -0.55 8.40 8.03 1xyjA15 ASP 178 HA 0.11 0.03 0.33 -0.75 4.63 4.35 1xyjA15 ASP 178 HB2 0.18 0.31 0.38 -0.04 2.71 3.54 1xyjA15 ASP 178 HB3 0.28 0.01 0.03 -0.04 2.70 2.98 1xyjA15 CYS 179 H 0.23 0.71 -0.44 -0.55 8.50 8.45 1xyjA15 CYS 179 HA 0.32 -0.02 0.14 -0.75 4.58 4.27 1xyjA15 CYS 179 HB2 0.23 -0.03 0.16 -0.04 2.97 3.30 1xyjA15 CYS 179 HB3 0.24 0.26 0.23 -0.04 2.97 3.65 1xyjA15 VAL 180 H 0.19 0.87 0.15 -0.55 8.24 8.90 1xyjA15 VAL 180 HA 0.13 0.09 0.27 -0.75 4.13 3.86 1xyjA15 VAL 180 HB 0.21 0.02 -0.02 -0.04 2.12 2.29 1xyjA15 VAL 180 HG13 0.12 -0.01 -0.09 -0.04 0.97 0.95 1xyjA15 VAL 180 HG23 0.14 0.05 -0.04 -0.04 0.95 1.05 1xyjA15 ASN 181 H 0.10 0.10 -0.49 -0.55 8.53 7.69 1xyjA15 ASN 181 HA -0.06 0.02 0.31 -0.75 4.76 4.27 1xyjA15 ASN 181 HB2 -0.39 -0.14 0.04 -0.04 2.88 2.35 1xyjA15 ASN 181 HB3 -0.11 0.20 -0.00 -0.04 2.79 2.84 1xyjA15 ASN 181 HD21 -0.24 0.04 -0.01 -0.04 7.03 6.78 1xyjA15 ASN 181 HD22 -0.55 -0.11 0.02 -0.04 7.74 7.06 1xyjA15 ILE 182 H -0.00 0.60 -0.19 -0.55 8.25 8.11 1xyjA15 ILE 182 HA -0.14 0.01 0.62 -0.75 4.18 3.91 1xyjA15 ILE 182 HB -0.05 0.22 0.11 -0.04 1.89 2.13 1xyjA15 ILE 182 HG12 -0.42 0.09 -0.00 -0.04 1.49 1.12 1xyjA15 ILE 182 HG13 -1.55 -0.05 -0.09 -0.04 1.21 -0.52 1xyjA15 ILE 182 HG23 -0.25 -0.02 -0.13 -0.04 0.93 0.49 1xyjA15 ILE 182 HD13 -0.36 -0.06 -0.10 -0.04 0.88 0.32 1xyjA15 THR 183 H 0.10 0.64 -0.04 -0.55 8.28 8.42 1xyjA15 THR 183 HA 0.19 0.02 0.27 -0.75 4.39 4.12 1xyjA15 THR 183 HB 0.11 0.01 0.05 -0.04 4.32 4.44 1xyjA15 THR 183 HG23 0.07 -0.02 0.08 -0.04 1.22 1.31 1xyjA15 VAL 184 H 0.04 0.57 -0.27 -0.55 8.24 8.03 1xyjA15 VAL 184 HA 0.00 0.10 0.61 -0.75 4.13 4.09 1xyjA15 VAL 184 HB 0.03 0.12 0.07 -0.04 2.12 2.30 1xyjA15 VAL 184 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.79 1xyjA15 VAL 184 HG23 0.06 -0.03 -0.16 -0.04 0.95 0.78 1xyjA15 ARG 185 H -0.02 0.52 -0.07 -0.55 8.46 8.33 1xyjA15 ARG 185 HA -0.06 -0.07 0.54 -0.75 4.34 4.00 1xyjA15 ARG 185 HB2 -0.07 0.20 0.41 -0.04 1.90 2.39 1xyjA15 ARG 185 HB3 -0.07 -0.05 0.15 -0.04 1.80 1.78 1xyjA15 ARG 185 HG2 -0.06 -0.10 0.12 -0.04 1.67 1.59 1xyjA15 ARG 185 HG3 -0.06 0.02 0.14 -0.04 1.67 1.73 1xyjA15 ARG 185 HD2 -0.11 0.03 -0.02 -0.04 3.22 3.07 1xyjA15 ARG 185 HD3 -0.10 0.04 0.12 -0.04 3.22 3.24 1xyjA15 GLN 186 H 0.01 0.84 0.03 -0.55 8.47 8.81 1xyjA15 GLN 186 HA 0.02 -0.03 0.34 -0.75 4.36 3.94 1xyjA15 GLN 186 HB2 0.22 0.09 0.10 -0.04 2.15 2.52 1xyjA15 GLN 186 HB3 0.25 0.00 0.21 -0.04 2.02 2.44 1xyjA15 GLN 186 HG2 -0.07 -0.05 0.12 -0.04 2.40 2.35 1xyjA15 GLN 186 HG3 -0.12 -0.01 0.06 -0.04 2.39 2.28 1xyjA15 GLN 186 HE21 -0.07 -0.15 0.01 -0.04 6.97 6.71 1xyjA15 GLN 186 HE22 -0.05 0.21 0.01 -0.04 7.69 7.82 1xyjA15 HIS 187 H 0.01 0.17 -0.96 -0.55 8.41 7.08 1xyjA15 HIS 187 HA -0.06 0.08 0.40 -0.75 4.63 4.29 1xyjA15 HIS 187 HB2 -0.05 0.13 -0.08 -0.04 3.26 3.22 1xyjA15 HIS 187 HB3 -0.12 0.00 0.06 -0.04 3.20 3.09 1xyjA15 HIS 187 HD2 -0.05 0.01 0.15 -0.04 6.97 7.03 1xyjA15 HIS 187 HE1 -0.18 0.06 0.06 -0.04 7.75 7.65 1xyjA15 THR 188 H -0.10 0.33 0.30 -0.55 8.28 8.25 1xyjA15 THR 188 HA -0.36 0.17 0.93 -0.75 4.39 4.38 1xyjA15 THR 188 HB -0.44 0.14 -0.01 -0.04 4.32 3.98 1xyjA15 THR 188 HG23 -0.14 -0.01 0.02 -0.04 1.22 1.05 1xyjA15 VAL 189 H -0.09 0.66 0.40 -0.55 8.24 8.66 1xyjA15 VAL 189 HA -0.05 0.01 0.32 -0.75 4.13 3.66 1xyjA15 VAL 189 HB -0.05 0.05 0.11 -0.04 2.12 2.20 1xyjA15 VAL 189 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.88 1xyjA15 VAL 189 HG23 -0.05 0.03 0.14 -0.04 0.95 1.04 1xyjA15 THR 190 H -0.07 0.12 -0.23 -0.55 8.28 7.56 1xyjA15 THR 190 HA -0.04 0.07 0.29 -0.75 4.39 3.97 1xyjA15 THR 190 HB -0.10 0.00 -0.15 -0.04 4.32 4.03 1xyjA15 THR 190 HG23 -0.06 0.02 -0.13 -0.04 1.22 1.02 1xyjA15 THR 191 H -0.08 0.26 -0.54 -0.55 8.28 7.36 1xyjA15 THR 191 HA -0.01 0.14 0.55 -0.75 4.39 4.31 1xyjA15 THR 191 HB 0.03 -0.06 0.03 -0.04 4.32 4.28 1xyjA15 THR 191 HG23 0.06 0.01 -0.03 -0.04 1.22 1.21 1xyjA15 THR 192 H -0.02 0.66 0.13 -0.55 8.28 8.49 1xyjA15 THR 192 HA 0.04 0.00 0.21 -0.75 4.39 3.89 1xyjA15 THR 192 HB 0.00 0.04 0.06 -0.04 4.32 4.39 1xyjA15 THR 192 HG23 0.05 -0.02 0.05 -0.04 1.22 1.25 1xyjA15 THR 193 H -0.01 0.60 -0.17 -0.55 8.28 8.15 1xyjA15 THR 193 HA -0.00 0.02 0.45 -0.75 4.39 4.11 1xyjA15 THR 193 HB -0.01 0.02 0.09 -0.04 4.32 4.38 1xyjA15 THR 193 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 1xyjA15 LYS 194 H -0.00 0.31 -0.70 -0.55 8.42 7.47 1xyjA15 LYS 194 HA -0.00 0.06 0.67 -0.75 4.32 4.30 1xyjA15 LYS 194 HB2 0.00 0.11 0.08 -0.04 1.87 2.02 1xyjA15 LYS 194 HB3 0.00 -0.07 0.13 -0.04 1.79 1.81 1xyjA15 LYS 194 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 1xyjA15 LYS 194 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1xyjA15 LYS 194 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1xyjA15 LYS 194 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1xyjA15 LYS 194 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1xyjA15 LYS 194 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1xyjA15 GLY 195 H 0.01 0.38 -0.38 -0.55 8.43 7.90 1xyjA15 GLY 195 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 1xyjA15 GLY 195 HA3 0.01 0.08 0.76 -0.51 4.01 4.35 1xyjA15 GLU 196 H 0.04 0.40 0.28 -0.55 8.60 8.77 1xyjA15 GLU 196 HA 0.05 0.11 0.36 -0.75 4.29 4.05 1xyjA15 GLU 196 HB2 0.06 0.22 -0.32 -0.04 2.09 2.01 1xyjA15 GLU 196 HB3 0.11 -0.14 -0.42 -0.04 1.99 1.49 1xyjA15 GLU 196 HG2 0.23 -0.01 -0.10 -0.04 2.34 2.42 1xyjA15 GLU 196 HG3 0.14 -0.20 -0.06 -0.04 2.34 2.17 1xyjA15 ASN 197 H 0.08 0.23 -0.03 -0.55 8.53 8.26 1xyjA15 ASN 197 HA 0.11 0.11 0.49 -0.75 4.76 4.72 1xyjA15 ASN 197 HB2 0.05 0.11 -0.09 -0.04 2.88 2.90 1xyjA15 ASN 197 HB3 0.04 -0.04 0.11 -0.04 2.79 2.86 1xyjA15 ASN 197 HD21 0.05 0.11 0.05 -0.04 7.03 7.19 1xyjA15 ASN 197 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 1xyjA15 PHE 198 H 0.28 0.22 -0.04 -0.55 8.34 8.24 1xyjA15 PHE 198 HA 0.07 0.07 0.72 -0.75 4.62 4.73 1xyjA15 PHE 198 HB2 0.04 0.01 0.13 -0.04 3.15 3.29 1xyjA15 PHE 198 HB3 0.06 -0.00 0.06 -0.04 3.06 3.14 1xyjA15 PHE 198 HD2 0.07 -0.08 -0.21 -0.04 7.28 7.02 1xyjA15 PHE 198 HE2 0.10 0.05 -0.04 -0.04 7.38 7.46 1xyjA15 PHE 198 HZ -0.00 0.09 -0.01 -0.04 7.32 7.36 1xyjA15 THR 199 H -0.01 0.31 0.16 -0.55 8.28 8.20 1xyjA15 THR 199 HA 0.06 0.17 0.49 -0.75 4.39 4.36 1xyjA15 THR 199 HB -0.01 -0.13 0.05 -0.04 4.32 4.19 1xyjA15 THR 199 HG23 0.01 -0.00 0.10 -0.04 1.22 1.29 1xyjA15 GLU 200 H 0.04 0.23 0.14 -0.55 8.60 8.46 1xyjA15 GLU 200 HA 0.06 0.13 0.20 -0.75 4.29 3.92 1xyjA15 GLU 200 HB2 0.03 0.06 0.16 -0.04 2.09 2.30 1xyjA15 GLU 200 HB3 0.02 -0.01 0.10 -0.04 1.99 2.05 1xyjA15 GLU 200 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 1xyjA15 GLU 200 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.28 1xyjA15 THR 201 H 0.00 0.10 -0.19 -0.55 8.28 7.64 1xyjA15 THR 201 HA 0.00 0.10 0.53 -0.75 4.39 4.26 1xyjA15 THR 201 HB -0.06 0.02 0.06 -0.04 4.32 4.29 1xyjA15 THR 201 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 1xyjA15 ASP 202 H 0.01 0.11 -0.20 -0.55 8.40 7.77 1xyjA15 ASP 202 HA 0.26 0.07 0.35 -0.75 4.63 4.56 1xyjA15 ASP 202 HB2 -0.12 -0.09 0.15 -0.04 2.71 2.60 1xyjA15 ASP 202 HB3 -0.23 0.03 0.02 -0.04 2.70 2.47 1xyjA15 MET 203 H 0.17 0.55 -0.27 -0.55 8.47 8.38 1xyjA15 MET 203 HA 0.31 0.05 0.37 -0.75 4.52 4.49 1xyjA15 MET 203 HB2 0.12 0.05 -0.02 -0.04 2.15 2.26 1xyjA15 MET 203 HB3 0.13 -0.03 -0.10 -0.04 2.03 1.99 1xyjA15 MET 203 HG2 0.32 -0.06 -0.11 -0.04 2.63 2.73 1xyjA15 MET 203 HG3 0.15 0.05 -0.24 -0.04 2.56 2.48 1xyjA15 MET 203 HE3 0.08 -0.01 -0.04 -0.04 2.10 2.09 1xyjA15 LYS 204 H 0.08 0.48 -0.19 -0.55 8.42 8.23 1xyjA15 LYS 204 HA 0.05 -0.00 0.38 -0.75 4.32 3.99 1xyjA15 LYS 204 HB2 0.03 0.13 0.17 -0.04 1.87 2.15 1xyjA15 LYS 204 HB3 -0.01 0.02 0.18 -0.04 1.79 1.95 1xyjA15 LYS 204 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1xyjA15 LYS 204 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1xyjA15 LYS 204 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1xyjA15 LYS 204 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1xyjA15 LYS 204 HE2 0.02 0.05 -0.00 -0.04 2.99 3.01 1xyjA15 LYS 204 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1xyjA15 ILE 205 H -0.03 0.52 -0.07 -0.55 8.25 8.12 1xyjA15 ILE 205 HA -0.17 -0.04 0.40 -0.75 4.18 3.62 1xyjA15 ILE 205 HB -0.55 0.15 0.09 -0.04 1.89 1.54 1xyjA15 ILE 205 HG12 -0.43 -0.09 -0.02 -0.04 1.49 0.91 1xyjA15 ILE 205 HG13 -0.17 0.13 0.07 -0.04 1.21 1.20 1xyjA15 ILE 205 HG23 -0.95 -0.00 -0.09 -0.04 0.93 -0.16 1xyjA15 ILE 205 HD13 -0.20 -0.02 -0.09 -0.04 0.88 0.53 1xyjA15 MET 206 H 0.16 0.55 -0.18 -0.55 8.47 8.45 1xyjA15 MET 206 HA 0.19 0.02 0.34 -0.75 4.52 4.31 1xyjA15 MET 206 HB2 0.39 0.16 0.17 -0.04 2.15 2.84 1xyjA15 MET 206 HB3 0.15 -0.02 0.02 -0.04 2.03 2.15 1xyjA15 MET 206 HG2 0.14 -0.04 0.05 -0.04 2.63 2.74 1xyjA15 MET 206 HG3 0.46 0.02 0.01 -0.04 2.56 3.01 1xyjA15 MET 206 HE3 -0.52 -0.01 -0.05 -0.04 2.10 1.47 1xyjA15 GLU 207 H 0.11 0.79 -0.00 -0.55 8.60 8.94 1xyjA15 GLU 207 HA 0.10 0.02 0.35 -0.75 4.29 4.01 1xyjA15 GLU 207 HB2 0.08 0.09 0.12 -0.04 2.09 2.34 1xyjA15 GLU 207 HB3 0.10 -0.06 -0.01 -0.04 1.99 1.97 1xyjA15 GLU 207 HG2 0.12 -0.04 -0.07 -0.04 2.34 2.32 1xyjA15 GLU 207 HG3 0.11 0.06 0.02 -0.04 2.34 2.49 1xyjA15 ARG 208 H 0.06 0.60 -0.18 -0.55 8.46 8.39 1xyjA15 ARG 208 HA 0.06 -0.03 0.37 -0.75 4.34 3.98 1xyjA15 ARG 208 HB2 0.03 0.05 0.12 -0.04 1.90 2.06 1xyjA15 ARG 208 HB3 0.04 0.11 0.19 -0.04 1.80 2.10 1xyjA15 ARG 208 HG2 0.07 -0.03 0.05 -0.04 1.67 1.72 1xyjA15 ARG 208 HG3 0.05 -0.06 -0.01 -0.04 1.67 1.61 1xyjA15 ARG 208 HD2 0.20 0.11 -0.17 -0.04 3.22 3.32 1xyjA15 ARG 208 HD3 0.11 -0.03 -0.17 -0.04 3.22 3.09 1xyjA15 VAL 209 H 0.10 0.68 -0.11 -0.55 8.24 8.35 1xyjA15 VAL 209 HA 0.07 0.03 0.61 -0.75 4.13 4.08 1xyjA15 VAL 209 HB 0.20 -0.01 0.08 -0.04 2.12 2.35 1xyjA15 VAL 209 HG13 0.27 0.05 0.03 -0.04 0.97 1.28 1xyjA15 VAL 209 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.93 1xyjA15 VAL 210 H 0.10 0.66 0.05 -0.55 8.24 8.50 1xyjA15 VAL 210 HA 0.08 0.05 0.45 -0.75 4.13 3.96 1xyjA15 VAL 210 HB 0.08 0.08 0.11 -0.04 2.12 2.35 1xyjA15 VAL 210 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 1xyjA15 VAL 210 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1xyjA15 GLU 211 H 0.08 0.50 -0.31 -0.55 8.60 8.32 1xyjA15 GLU 211 HA 0.09 0.03 0.56 -0.75 4.29 4.22 1xyjA15 GLU 211 HB2 0.08 0.10 0.12 -0.04 2.09 2.35 1xyjA15 GLU 211 HB3 0.07 0.19 0.15 -0.04 1.99 2.35 1xyjA15 GLU 211 HG2 0.06 -0.02 -0.11 -0.04 2.34 2.22 1xyjA15 GLU 211 HG3 0.07 -0.05 0.05 -0.04 2.34 2.37 1xyjA15 GLN 212 H 0.06 0.38 -0.10 -0.55 8.47 8.26 1xyjA15 GLN 212 HA 0.04 -0.03 0.39 -0.75 4.36 4.00 1xyjA15 GLN 212 HB2 0.02 0.08 0.26 -0.04 2.15 2.46 1xyjA15 GLN 212 HB3 -0.01 0.04 -0.05 -0.04 2.02 1.97 1xyjA15 GLN 212 HG2 0.03 -0.01 0.07 -0.04 2.40 2.46 1xyjA15 GLN 212 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1xyjA15 GLN 212 HE21 -0.00 0.06 -0.05 -0.04 6.97 6.94 1xyjA15 GLN 212 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1xyjA15 MET 213 H 0.04 0.57 -0.09 -0.55 8.47 8.45 1xyjA15 MET 213 HA 0.01 0.04 0.56 -0.75 4.52 4.38 1xyjA15 MET 213 HB2 0.02 0.00 -0.01 -0.04 2.15 2.12 1xyjA15 MET 213 HB3 0.02 0.07 0.06 -0.04 2.03 2.14 1xyjA15 MET 213 HG2 0.06 0.02 0.12 -0.04 2.63 2.78 1xyjA15 MET 213 HG3 0.05 -0.00 -0.09 -0.04 2.56 2.48 1xyjA15 MET 213 HE3 0.03 0.01 -0.07 -0.04 2.10 2.03 1xyjA15 CYS 214 H 0.06 0.35 -0.43 -0.55 8.50 7.94 1xyjA15 CYS 214 HA 0.02 0.06 0.58 -0.75 4.58 4.49 1xyjA15 CYS 214 HB2 0.12 0.08 0.15 -0.04 2.97 3.27 1xyjA15 CYS 214 HB3 0.13 0.12 0.20 -0.04 2.97 3.37 1xyjA15 VAL 215 H 0.06 0.48 -0.23 -0.55 8.24 8.00 1xyjA15 VAL 215 HA 0.13 0.00 0.07 -0.75 4.13 3.58 1xyjA15 VAL 215 HB 0.05 0.15 0.09 -0.04 2.12 2.37 1xyjA15 VAL 215 HG13 0.03 0.04 -0.05 -0.04 0.97 0.94 1xyjA15 VAL 215 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 1xyjA15 THR 216 H 0.03 0.43 -0.25 -0.55 8.28 7.94 1xyjA15 THR 216 HA 0.02 0.05 0.56 -0.75 4.39 4.26 1xyjA15 THR 216 HB -0.00 0.03 0.11 -0.04 4.32 4.43 1xyjA15 THR 216 HG23 -0.01 0.03 0.10 -0.04 1.22 1.29 1xyjA15 GLN 217 H -0.04 0.42 -0.13 -0.55 8.47 8.17 1xyjA15 GLN 217 HA -0.07 -0.11 0.44 -0.75 4.36 3.87 1xyjA15 GLN 217 HB2 -0.23 -0.10 0.16 -0.04 2.15 1.94 1xyjA15 GLN 217 HB3 -0.14 0.06 0.13 -0.04 2.02 2.03 1xyjA15 GLN 217 HG2 -0.36 -0.03 0.06 -0.04 2.40 2.02 1xyjA15 GLN 217 HG3 -0.17 0.25 0.18 -0.04 2.39 2.61 1xyjA15 GLN 217 HE21 -0.15 0.46 0.10 -0.04 6.97 7.33 1xyjA15 GLN 217 HE22 -0.65 -0.08 -0.10 -0.04 7.69 6.83 1xyjA15 TYR 218 H 0.07 0.38 -0.44 -0.55 8.29 7.75 1xyjA15 TYR 218 HA -0.12 0.01 0.40 -0.75 4.56 4.10 1xyjA15 TYR 218 HB2 -0.07 0.06 0.06 -0.04 3.06 3.07 1xyjA15 TYR 218 HB3 -0.05 -0.01 0.00 -0.04 2.98 2.88 1xyjA15 TYR 218 HD2 -0.16 0.03 -0.01 -0.04 7.15 6.96 1xyjA15 TYR 218 HE2 -0.63 0.07 0.03 -0.04 6.85 6.27 1xyjA15 GLN 219 H 0.05 0.33 -0.53 -0.55 8.47 7.78 1xyjA15 GLN 219 HA 0.10 0.12 0.79 -0.75 4.36 4.61 1xyjA15 GLN 219 HB2 0.04 0.16 0.20 -0.04 2.15 2.52 1xyjA15 GLN 219 HB3 0.04 -0.06 0.05 -0.04 2.02 2.02 1xyjA15 GLN 219 HG2 0.07 -0.02 -0.07 -0.04 2.40 2.35 1xyjA15 GLN 219 HG3 0.08 0.10 -0.21 -0.04 2.39 2.32 1xyjA15 GLN 219 HE21 0.04 0.19 -0.07 -0.04 6.97 7.09 1xyjA15 GLN 219 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.57 1xyjA15 LYS 220 H 0.01 0.69 0.28 -0.55 8.42 8.84 1xyjA15 LYS 220 HA 0.01 0.08 0.49 -0.75 4.32 4.16 1xyjA15 LYS 220 HB2 -0.03 -0.07 0.12 -0.04 1.87 1.84 1xyjA15 LYS 220 HB3 -0.01 0.00 0.01 -0.04 1.79 1.76 1xyjA15 LYS 220 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1xyjA15 LYS 220 HG3 -0.01 0.05 -0.17 -0.04 1.46 1.29 1xyjA15 LYS 220 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1xyjA15 LYS 220 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1xyjA15 LYS 220 HE2 -0.03 -0.05 -0.10 -0.04 2.99 2.77 1xyjA15 LYS 220 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1xyjA15 GLU 221 H -0.03 0.43 0.20 -0.55 8.60 8.65 1xyjA15 GLU 221 HA 0.02 0.04 0.45 -0.75 4.29 4.05 1xyjA15 GLU 221 HB2 -0.07 -0.03 0.16 -0.04 2.09 2.11 1xyjA15 GLU 221 HB3 -0.10 0.18 0.12 -0.04 1.99 2.14 1xyjA15 GLU 221 HG2 0.10 -0.02 -0.07 -0.04 2.34 2.31 1xyjA15 GLU 221 HG3 0.04 -0.03 0.09 -0.04 2.34 2.40 1xyjA15 SER 222 H 0.02 0.27 -0.43 -0.55 8.46 7.78 1xyjA15 SER 222 HA 0.10 -0.01 0.38 -0.75 4.49 4.21 1xyjA15 SER 222 HB2 0.14 0.10 -0.19 -0.04 3.95 3.96 1xyjA15 SER 222 HB3 0.12 -0.03 -0.04 -0.04 3.93 3.94 1xyjA15 GLU 223 H 0.11 0.48 -0.50 -0.55 8.60 8.14 1xyjA15 GLU 223 HA 0.20 0.05 0.35 -0.75 4.29 4.13 1xyjA15 GLU 223 HB2 0.04 0.20 0.19 -0.04 2.09 2.47 1xyjA15 GLU 223 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 1xyjA15 GLU 223 HG2 0.05 0.09 0.08 -0.04 2.34 2.52 1xyjA15 GLU 223 HG3 0.01 -0.01 0.10 -0.04 2.34 2.40 1xyjA15 ALA 224 H 0.08 0.29 -0.26 -0.55 8.40 7.97 1xyjA15 ALA 224 HA 0.03 0.00 0.56 -0.75 4.34 4.18 1xyjA15 ALA 224 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1xyjA15 TYR 225 H 0.19 0.52 -0.04 -0.55 8.29 8.41 1xyjA15 TYR 225 HA 0.01 -0.06 0.21 -0.75 4.56 3.97 1xyjA15 TYR 225 HB2 -0.01 0.04 0.06 -0.04 3.06 3.10 1xyjA15 TYR 225 HB3 -0.05 0.07 -0.06 -0.04 2.98 2.90 1xyjA15 TYR 225 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.10 1xyjA15 TYR 225 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1xyjA15 TYR 226 H 0.27 0.51 -0.44 -0.55 8.29 8.08 1xyjA15 TYR 226 HA 0.09 -0.01 0.40 -0.75 4.56 4.29 1xyjA15 TYR 226 HB2 0.04 0.13 0.13 -0.04 3.06 3.32 1xyjA15 TYR 226 HB3 0.03 -0.05 -0.09 -0.04 2.98 2.82 1xyjA15 TYR 226 HD2 0.03 0.02 -0.16 -0.04 7.15 6.99 1xyjA15 TYR 226 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 1xyjA15 GLN 227 H 0.13 0.32 -0.28 -0.55 8.47 8.09 1xyjA15 GLN 227 HA 0.07 0.12 0.64 -0.75 4.36 4.44 1xyjA15 GLN 227 HB2 0.05 -0.02 0.12 -0.04 2.15 2.27 1xyjA15 GLN 227 HB3 0.03 -0.02 0.03 -0.04 2.02 2.02 1xyjA15 GLN 227 HG2 0.03 -0.06 0.01 -0.04 2.40 2.35 1xyjA15 GLN 227 HG3 0.09 0.23 0.03 -0.04 2.39 2.70 1xyjA15 GLN 227 HE21 0.12 0.17 -0.13 -0.04 6.97 7.09 1xyjA15 GLN 227 HE22 -0.13 -0.05 -0.06 -0.04 7.69 7.41 1xyjA15 ARG 228 H 0.03 0.15 0.22 -0.55 8.46 8.31 1xyjA15 ARG 228 HA -0.01 0.03 0.26 -0.75 4.34 3.87 1xyjA15 ARG 228 HB2 -0.01 -0.07 0.20 -0.04 1.90 1.98 1xyjA15 ARG 228 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.76 1xyjA15 ARG 228 HG2 0.01 -0.01 0.12 -0.04 1.67 1.75 1xyjA15 ARG 228 HG3 0.01 0.02 0.11 -0.04 1.67 1.77 1xyjA15 ARG 228 HD2 -0.00 0.00 0.03 -0.04 3.22 3.20 1xyjA15 ARG 228 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1xyjA15 ARG 229 H -0.06 0.62 -0.24 -0.55 8.46 8.23 1xyjA15 ARG 229 HA -0.34 -0.10 0.08 -0.75 4.34 3.23 1xyjA15 ARG 229 HB2 -0.09 0.21 -0.24 -0.04 1.90 1.74 1xyjA15 ARG 229 HB3 -0.12 0.03 0.03 -0.04 1.80 1.70 1xyjA15 ARG 229 HG2 -0.57 -0.13 0.05 -0.04 1.67 0.98 1xyjA15 ARG 229 HG3 -0.59 0.00 0.07 -0.04 1.67 1.11 1xyjA15 ARG 229 HD2 0.09 -0.04 0.03 -0.04 3.22 3.26 1xyjA15 ARG 229 HD3 0.01 0.11 -0.00 -0.04 3.22 3.29 1xyjA15 ALA 230 H -0.11 0.04 -0.35 -0.55 8.40 7.43 1xyjA15 ALA 230 HA -0.07 0.21 0.62 -0.75 4.34 4.34 1xyjA15 ALA 230 HB3 -0.04 0.02 0.04 -0.04 1.41 1.40 1xyjA15 SER 231 H -0.15 0.34 -0.50 -0.55 8.46 7.61 1xyjA15 SER 231 HA -0.09 0.06 0.08 -0.75 4.49 3.79 1xyjA15 SER 231 HB2 -0.02 0.11 0.01 -0.04 3.95 4.01 1xyjA15 SER 231 HB3 -0.02 -0.00 0.03 -0.04 3.93 3.90