============================================================================= 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 16.008 -5.292 3.848 -99.200 -91.000 HIS 20 0.900 -2.924 13.742 -7.304 -99.200 -91.000 PHE 21 1.000 -3.794 5.414 -7.871 -99.200 -91.000 TRP 25 1.040 -11.477 3.599 -11.792 -99.200 -91.000 TRP6 25 1.020 -11.835 1.684 -10.409 -99.200 -91.000 TYR 29 0.840 -9.876 0.015 -5.933 -99.200 -91.000 TYR 30 0.840 -4.453 6.718 -1.695 -99.200 -91.000 TYR 35 0.840 -9.563 -0.902 5.464 -99.200 -91.000 TYR 37 0.840 -4.091 0.133 -0.393 -99.200 -91.000 TYR 42 0.840 9.721 -3.921 6.679 -99.200 -91.000 TYR 43 0.840 14.257 3.317 5.098 -99.200 -91.000 TYR 49 0.840 21.731 7.569 -2.032 -99.200 -91.000 PHE 55 1.000 16.068 3.456 -0.864 -99.200 -91.000 HIS 57 0.900 11.261 -2.442 -9.210 -99.200 -91.000 HIS 67 0.900 0.551 -4.084 4.933 -99.200 -91.000 PHE 78 1.000 -2.874 -6.353 0.062 -99.200 -91.000 TYR 98 0.840 16.533 8.376 -1.820 -99.200 -91.000 TYR 105 0.840 25.720 10.475 4.042 -99.200 -91.000 TYR 106 0.840 22.325 14.266 -2.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyxA9 VAL 121 HA 0.02 0.00 0.12 -0.75 4.13 3.52 1xyxA9 VAL 121 HB 0.00 -0.06 0.04 -0.04 2.12 2.06 1xyxA9 VAL 121 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 1xyxA9 VAL 121 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 1xyxA9 VAL 122 H 0.04 0.22 0.01 -0.55 8.24 7.95 1xyxA9 VAL 122 HA 0.09 0.08 0.25 -0.75 4.13 3.80 1xyxA9 VAL 122 HB 0.23 0.08 0.13 -0.04 2.12 2.53 1xyxA9 VAL 122 HG13 0.09 0.05 -0.14 -0.04 0.97 0.93 1xyxA9 VAL 122 HG23 0.03 -0.10 -0.29 -0.04 0.95 0.54 1xyxA9 GLY 123 H 0.04 0.16 -0.31 -0.55 8.43 7.78 1xyxA9 GLY 123 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 1xyxA9 GLY 123 HA3 0.03 0.14 0.85 -0.51 4.01 4.52 1xyxA9 GLY 124 H -0.08 0.19 -0.41 -0.55 8.43 7.58 1xyxA9 GLY 124 HA2 -0.04 0.09 0.30 -0.51 4.01 3.84 1xyxA9 GLY 124 HA3 -0.07 0.07 0.42 -0.51 4.01 3.92 1xyxA9 LEU 125 H -0.12 0.27 0.12 -0.55 8.37 8.09 1xyxA9 LEU 125 HA -0.36 0.19 0.73 -0.75 4.35 4.16 1xyxA9 LEU 125 HB2 -0.26 0.09 0.12 -0.04 1.64 1.55 1xyxA9 LEU 125 HB3 -0.65 -0.15 0.19 -0.04 1.64 0.99 1xyxA9 LEU 125 HG -1.12 -0.03 0.00 -0.04 1.64 0.44 1xyxA9 LEU 125 HD13 -0.64 0.02 -0.10 -0.04 0.93 0.17 1xyxA9 LEU 125 HD23 -0.78 -0.00 0.03 -0.04 0.89 0.10 1xyxA9 GLY 126 H -0.03 0.22 -0.17 -0.55 8.43 7.91 1xyxA9 GLY 126 HA2 0.02 0.05 0.29 -0.51 4.01 3.87 1xyxA9 GLY 126 HA3 0.06 0.11 0.41 -0.51 4.01 4.08 1xyxA9 GLY 127 H 0.19 0.29 -0.68 -0.55 8.43 7.68 1xyxA9 GLY 127 HA2 0.07 0.01 0.00 -0.51 4.01 3.59 1xyxA9 GLY 127 HA3 0.06 0.09 0.48 -0.51 4.01 4.13 1xyxA9 TYR 128 H 0.36 -0.01 -0.02 -0.55 8.29 8.07 1xyxA9 TYR 128 HA -0.06 0.11 0.41 -0.75 4.56 4.26 1xyxA9 TYR 128 HB2 -0.09 -0.04 0.06 -0.04 3.06 2.95 1xyxA9 TYR 128 HB3 0.04 -0.02 -0.09 -0.04 2.98 2.86 1xyxA9 TYR 128 HD2 -0.05 -0.04 -0.05 -0.04 7.15 6.98 1xyxA9 TYR 128 HE2 -0.05 0.06 0.01 -0.04 6.85 6.84 1xyxA9 MET 129 H -0.23 0.50 0.41 -0.55 8.47 8.60 1xyxA9 MET 129 HA -0.07 0.06 0.56 -0.75 4.52 4.32 1xyxA9 MET 129 HB2 -1.11 0.08 0.21 -0.04 2.15 1.29 1xyxA9 MET 129 HB3 -0.53 -0.10 0.06 -0.04 2.03 1.42 1xyxA9 MET 129 HG2 -0.15 -0.05 0.06 -0.04 2.63 2.45 1xyxA9 MET 129 HG3 -0.08 0.01 0.09 -0.04 2.56 2.54 1xyxA9 MET 129 HE3 -0.11 -0.02 0.14 -0.04 2.10 2.07 1xyxA9 LEU 130 H -0.01 0.17 0.19 -0.55 8.37 8.18 1xyxA9 LEU 130 HA -0.21 0.16 0.54 -0.75 4.35 4.09 1xyxA9 LEU 130 HB2 -0.32 0.05 -0.01 -0.04 1.64 1.32 1xyxA9 LEU 130 HB3 -0.09 0.01 0.06 -0.04 1.64 1.57 1xyxA9 LEU 130 HG -0.20 -0.01 -0.03 -0.04 1.64 1.36 1xyxA9 LEU 130 HD13 -0.96 -0.01 -0.22 -0.04 0.93 -0.30 1xyxA9 LEU 130 HD23 -0.20 0.00 -0.06 -0.04 0.89 0.59 1xyxA9 GLY 131 H 0.08 -0.06 -0.53 -0.55 8.43 7.36 1xyxA9 GLY 131 HA2 0.27 -0.02 0.25 -0.51 4.01 4.00 1xyxA9 GLY 131 HA3 0.22 0.02 0.19 -0.51 4.01 3.94 1xyxA9 SER 132 H 0.06 0.18 0.23 -0.55 8.46 8.39 1xyxA9 SER 132 HA 0.03 0.11 0.82 -0.75 4.49 4.70 1xyxA9 SER 132 HB2 0.03 0.04 -0.12 -0.04 3.95 3.86 1xyxA9 SER 132 HB3 0.03 0.05 0.05 -0.04 3.93 4.01 1xyxA9 ALA 133 H 0.01 0.09 0.12 -0.55 8.40 8.07 1xyxA9 ALA 133 HA 0.00 0.14 0.47 -0.75 4.34 4.19 1xyxA9 ALA 133 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1xyxA9 MET 134 H 0.01 0.49 0.31 -0.55 8.47 8.74 1xyxA9 MET 134 HA 0.01 0.06 0.80 -0.75 4.52 4.64 1xyxA9 MET 134 HB2 0.01 0.12 0.09 -0.04 2.15 2.33 1xyxA9 MET 134 HB3 0.01 -0.07 0.13 -0.04 2.03 2.07 1xyxA9 MET 134 HG2 0.01 -0.06 -0.15 -0.04 2.63 2.40 1xyxA9 MET 134 HG3 0.01 0.19 0.01 -0.04 2.56 2.72 1xyxA9 MET 134 HE3 0.00 -0.02 -0.00 -0.04 2.10 2.04 1xyxA9 SER 135 H 0.02 0.08 0.12 -0.55 8.46 8.12 1xyxA9 SER 135 HA 0.01 0.12 0.70 -0.75 4.49 4.57 1xyxA9 SER 135 HB2 0.01 -0.01 0.10 -0.04 3.95 4.02 1xyxA9 SER 135 HB3 0.02 0.03 -0.00 -0.04 3.93 3.93 1xyxA9 ARG 136 H 0.02 0.06 0.10 -0.55 8.46 8.08 1xyxA9 ARG 136 HA 0.08 0.13 0.42 -0.75 4.34 4.22 1xyxA9 ARG 136 HB2 0.12 0.08 0.06 -0.04 1.90 2.13 1xyxA9 ARG 136 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.85 1xyxA9 ARG 136 HG2 0.01 -0.01 0.06 -0.04 1.67 1.68 1xyxA9 ARG 136 HG3 0.03 -0.09 0.14 -0.04 1.67 1.71 1xyxA9 ARG 136 HD2 0.13 0.22 -0.21 -0.04 3.22 3.32 1xyxA9 ARG 136 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.20 1xyxA9 PRO 137 HA 0.03 0.11 0.59 -0.51 4.44 4.66 1xyxA9 PRO 137 HB2 -0.03 -0.04 -0.10 -0.04 2.28 2.06 1xyxA9 PRO 137 HB3 0.00 0.07 0.00 -0.04 2.02 2.06 1xyxA9 PRO 137 HG2 0.05 -0.06 -0.05 -0.04 2.03 1.93 1xyxA9 PRO 137 HG3 0.02 0.10 0.03 -0.04 2.03 2.14 1xyxA9 PRO 137 HD2 0.19 0.04 0.22 -0.04 3.68 4.09 1xyxA9 PRO 137 HD3 0.07 0.34 0.20 -0.04 3.65 4.21 1xyxA9 MET 138 H -0.02 0.15 0.02 -0.55 8.47 8.08 1xyxA9 MET 138 HA -0.07 0.15 0.56 -0.75 4.52 4.41 1xyxA9 MET 138 HB2 0.12 0.02 0.04 -0.04 2.15 2.28 1xyxA9 MET 138 HB3 0.04 0.05 0.00 -0.04 2.03 2.08 1xyxA9 MET 138 HG2 -0.00 -0.04 0.16 -0.04 2.63 2.71 1xyxA9 MET 138 HG3 0.07 -0.00 0.08 -0.04 2.56 2.67 1xyxA9 MET 138 HE3 0.02 0.01 0.03 -0.04 2.10 2.12 1xyxA9 ILE 139 H -0.37 0.28 0.14 -0.55 8.25 7.75 1xyxA9 ILE 139 HA -0.42 0.13 0.65 -0.75 4.18 3.79 1xyxA9 ILE 139 HB -0.91 -0.00 0.01 -0.04 1.89 0.95 1xyxA9 ILE 139 HG12 -0.53 0.13 -0.17 -0.04 1.49 0.87 1xyxA9 ILE 139 HG13 -0.73 0.01 -0.07 -0.04 1.21 0.38 1xyxA9 ILE 139 HG23 -1.26 -0.02 -0.08 -0.04 0.93 -0.47 1xyxA9 ILE 139 HD13 -0.28 0.01 -0.30 -0.04 0.88 0.26 1xyxA9 HIS 140 H -0.43 0.22 -0.02 -0.55 8.41 7.64 1xyxA9 HIS 140 HA -0.11 0.09 0.72 -0.75 4.63 4.58 1xyxA9 HIS 140 HB2 -0.13 0.04 0.08 -0.04 3.26 3.22 1xyxA9 HIS 140 HB3 -0.07 -0.03 0.09 -0.04 3.20 3.14 1xyxA9 HIS 140 HD2 -0.09 0.10 -0.27 -0.04 6.97 6.67 1xyxA9 HIS 140 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1xyxA9 PHE 141 H 0.02 0.19 -0.00 -0.55 8.34 7.99 1xyxA9 PHE 141 HA -0.08 0.15 0.37 -0.75 4.62 4.30 1xyxA9 PHE 141 HB2 -0.12 -0.17 -0.03 -0.04 3.15 2.79 1xyxA9 PHE 141 HB3 -0.10 0.06 0.05 -0.04 3.06 3.03 1xyxA9 PHE 141 HD2 -0.17 0.01 -0.12 -0.04 7.28 6.96 1xyxA9 PHE 141 HE2 -0.30 0.09 -0.09 -0.04 7.38 7.04 1xyxA9 PHE 141 HZ -0.27 0.05 0.02 -0.04 7.32 7.08 1xyxA9 GLY 142 H 0.10 0.03 -0.44 -0.55 8.43 7.58 1xyxA9 GLY 142 HA2 0.06 0.05 0.25 -0.51 4.01 3.86 1xyxA9 GLY 142 HA3 0.06 0.17 0.63 -0.51 4.01 4.36 1xyxA9 ASN 143 H 0.13 -0.04 -0.20 -0.55 8.53 7.88 1xyxA9 ASN 143 HA 0.12 0.26 0.75 -0.75 4.76 5.14 1xyxA9 ASN 143 HB2 0.00 -0.17 -0.14 -0.04 2.88 2.53 1xyxA9 ASN 143 HB3 0.23 -0.16 0.12 -0.04 2.79 2.94 1xyxA9 ASN 143 HD21 0.37 -0.07 0.02 -0.04 7.03 7.30 1xyxA9 ASN 143 HD22 0.21 0.10 -0.05 -0.04 7.74 7.96 1xyxA9 ASP 144 H 0.16 0.10 0.17 -0.55 8.40 8.29 1xyxA9 ASP 144 HA 0.09 0.24 0.83 -0.75 4.63 5.03 1xyxA9 ASP 144 HB2 0.13 -0.02 0.10 -0.04 2.71 2.88 1xyxA9 ASP 144 HB3 0.10 0.08 0.02 -0.04 2.70 2.85 1xyxA9 TRP 145 H 0.32 0.08 0.14 -0.55 7.97 7.96 1xyxA9 TRP 145 HA 0.04 0.20 0.36 -0.75 4.62 4.46 1xyxA9 TRP 145 HB2 0.03 0.11 0.10 -0.04 3.23 3.43 1xyxA9 TRP 145 HB3 0.02 0.03 0.15 -0.04 3.23 3.39 1xyxA9 TRP 145 HD1 -0.02 -0.09 0.10 -0.04 7.22 7.16 1xyxA9 TRP 145 HE1 -0.09 0.06 -0.01 -0.04 10.20 10.12 1xyxA9 TRP 145 HE3 0.09 0.02 -0.04 -0.04 7.59 7.62 1xyxA9 TRP 145 HZ2 -0.23 0.01 -0.03 -0.04 7.44 7.14 1xyxA9 TRP 145 HZ3 0.28 0.05 -0.04 -0.04 7.13 7.39 1xyxA9 TRP 145 HH2 -0.11 0.00 -0.04 -0.04 7.19 7.00 1xyxA9 GLU 146 H -0.73 0.08 -0.12 -0.55 8.60 7.29 1xyxA9 GLU 146 HA -1.40 0.11 0.31 -0.75 4.29 2.56 1xyxA9 GLU 146 HB2 -0.43 -0.07 -0.05 -0.04 2.09 1.50 1xyxA9 GLU 146 HB3 -1.29 0.09 -0.04 -0.04 1.99 0.71 1xyxA9 GLU 146 HG2 -1.62 -0.01 -0.02 -0.04 2.34 0.65 1xyxA9 GLU 146 HG3 -0.32 -0.01 -0.01 -0.04 2.34 1.97 1xyxA9 ASP 147 H -0.14 0.06 -0.62 -0.55 8.40 7.15 1xyxA9 ASP 147 HA 0.15 0.05 0.35 -0.75 4.63 4.42 1xyxA9 ASP 147 HB2 0.10 -0.01 0.08 -0.04 2.71 2.84 1xyxA9 ASP 147 HB3 0.06 0.15 0.05 -0.04 2.70 2.92 1xyxA9 ARG 148 H -0.06 0.22 -0.44 -0.55 8.46 7.63 1xyxA9 ARG 148 HA 0.05 0.12 0.75 -0.75 4.34 4.50 1xyxA9 ARG 148 HB2 0.06 0.02 0.08 -0.04 1.90 2.01 1xyxA9 ARG 148 HB3 0.05 0.11 0.19 -0.04 1.80 2.11 1xyxA9 ARG 148 HG2 0.05 0.00 -0.20 -0.04 1.67 1.48 1xyxA9 ARG 148 HG3 0.04 0.01 0.02 -0.04 1.67 1.69 1xyxA9 ARG 148 HD2 0.08 -0.01 -0.00 -0.04 3.22 3.25 1xyxA9 ARG 148 HD3 0.11 -0.02 -0.01 -0.04 3.22 3.26 1xyxA9 TYR 149 H -0.14 0.50 0.07 -0.55 8.29 8.17 1xyxA9 TYR 149 HA -0.12 0.05 0.24 -0.75 4.56 3.98 1xyxA9 TYR 149 HB2 -0.82 0.03 0.08 -0.04 3.06 2.31 1xyxA9 TYR 149 HB3 -0.63 0.06 0.15 -0.04 2.98 2.51 1xyxA9 TYR 149 HD2 -0.12 0.03 -0.21 -0.04 7.15 6.82 1xyxA9 TYR 149 HE2 0.18 -0.01 -0.11 -0.04 6.85 6.87 1xyxA9 TYR 150 H 0.09 0.54 -0.24 -0.55 8.29 8.12 1xyxA9 TYR 150 HA 0.19 0.01 0.41 -0.75 4.56 4.42 1xyxA9 TYR 150 HB2 0.15 -0.02 0.08 -0.04 3.06 3.23 1xyxA9 TYR 150 HB3 0.08 0.14 0.05 -0.04 2.98 3.21 1xyxA9 TYR 150 HD2 0.19 0.02 0.03 -0.04 7.15 7.35 1xyxA9 TYR 150 HE2 0.08 0.06 0.02 -0.04 6.85 6.97 1xyxA9 ARG 151 H 0.08 0.37 -0.25 -0.55 8.46 8.11 1xyxA9 ARG 151 HA -0.25 0.01 0.34 -0.75 4.34 3.68 1xyxA9 ARG 151 HB2 0.01 0.14 0.17 -0.04 1.90 2.19 1xyxA9 ARG 151 HB3 -0.03 -0.04 0.13 -0.04 1.80 1.83 1xyxA9 ARG 151 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.68 1xyxA9 ARG 151 HG3 0.15 0.04 0.13 -0.04 1.67 1.95 1xyxA9 ARG 151 HD2 0.03 -0.04 0.07 -0.04 3.22 3.24 1xyxA9 ARG 151 HD3 0.07 -0.03 0.06 -0.04 3.22 3.28 1xyxA9 GLU 152 H -0.07 0.32 -0.63 -0.55 8.60 7.67 1xyxA9 GLU 152 HA -0.04 0.16 0.83 -0.75 4.29 4.48 1xyxA9 GLU 152 HB2 -0.05 -0.03 0.14 -0.04 2.09 2.12 1xyxA9 GLU 152 HB3 -0.04 -0.01 -0.08 -0.04 1.99 1.83 1xyxA9 GLU 152 HG2 -0.08 0.13 -0.05 -0.04 2.34 2.29 1xyxA9 GLU 152 HG3 -0.19 -0.00 -0.05 -0.04 2.34 2.05 1xyxA9 ASN 153 H -0.16 0.33 -0.04 -0.55 8.53 8.11 1xyxA9 ASN 153 HA -0.25 0.13 0.78 -0.75 4.76 4.66 1xyxA9 ASN 153 HB2 -0.12 0.14 0.08 -0.04 2.88 2.94 1xyxA9 ASN 153 HB3 -0.43 -0.08 0.07 -0.04 2.79 2.30 1xyxA9 ASN 153 HD21 -0.55 0.43 -0.10 -0.04 7.03 6.77 1xyxA9 ASN 153 HD22 -0.69 -0.08 -0.09 -0.04 7.74 6.85 1xyxA9 MET 154 H -0.30 0.31 0.20 -0.55 8.47 8.14 1xyxA9 MET 154 HA -0.48 0.01 0.21 -0.75 4.52 3.51 1xyxA9 MET 154 HB2 -0.27 0.02 0.07 -0.04 2.15 1.93 1xyxA9 MET 154 HB3 -0.60 0.10 0.10 -0.04 2.03 1.59 1xyxA9 MET 154 HG2 -0.12 -0.12 0.03 -0.04 2.63 2.37 1xyxA9 MET 154 HG3 -0.13 0.03 -0.10 -0.04 2.56 2.32 1xyxA9 MET 154 HE3 -0.42 -0.01 -0.01 -0.04 2.10 1.63 1xyxA9 TYR 155 H -0.03 0.06 -0.39 -0.55 8.29 7.38 1xyxA9 TYR 155 HA -0.08 0.09 0.36 -0.75 4.56 4.18 1xyxA9 TYR 155 HB2 -0.06 0.02 0.06 -0.04 3.06 3.03 1xyxA9 TYR 155 HB3 -0.10 -0.04 0.04 -0.04 2.98 2.84 1xyxA9 TYR 155 HD2 -0.09 -0.03 -0.21 -0.04 7.15 6.78 1xyxA9 TYR 155 HE2 -0.07 0.04 -0.03 -0.04 6.85 6.75 1xyxA9 ARG 156 H -0.95 0.47 -0.19 -0.55 8.46 7.24 1xyxA9 ARG 156 HA -0.23 0.04 0.39 -0.75 4.34 3.78 1xyxA9 ARG 156 HB2 -0.58 0.08 0.07 -0.04 1.90 1.42 1xyxA9 ARG 156 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 1xyxA9 ARG 156 HG2 -0.66 -0.01 0.02 -0.04 1.67 0.98 1xyxA9 ARG 156 HG3 -2.13 -0.05 0.04 -0.04 1.67 -0.51 1xyxA9 ARG 156 HD2 -0.33 -0.01 0.08 -0.04 3.22 2.92 1xyxA9 ARG 156 HD3 -0.37 -0.01 0.11 -0.04 3.22 2.91 1xyxA9 TYR 157 H -0.25 0.25 -0.36 -0.55 8.29 7.39 1xyxA9 TYR 157 HA -0.05 0.04 0.47 -0.75 4.56 4.26 1xyxA9 TYR 157 HB2 -0.05 0.18 0.06 -0.04 3.06 3.21 1xyxA9 TYR 157 HB3 -0.09 -0.03 0.08 -0.04 2.98 2.90 1xyxA9 TYR 157 HD2 -0.02 0.06 -0.18 -0.04 7.15 6.98 1xyxA9 TYR 157 HE2 0.09 -0.07 -0.08 -0.04 6.85 6.75 1xyxA9 PRO 158 HA -0.43 0.08 0.48 -0.51 4.44 4.05 1xyxA9 PRO 158 HB2 -0.18 0.11 0.04 -0.04 2.28 2.20 1xyxA9 PRO 158 HB3 -0.58 0.00 0.11 -0.04 2.02 1.51 1xyxA9 PRO 158 HG2 -0.14 0.03 0.04 -0.04 2.03 1.92 1xyxA9 PRO 158 HG3 -0.20 0.00 0.04 -0.04 2.03 1.84 1xyxA9 PRO 158 HD2 -0.13 0.00 0.19 -0.04 3.68 3.70 1xyxA9 PRO 158 HD3 -0.45 0.14 0.17 -0.04 3.65 3.47 1xyxA9 ASN 159 H -0.03 0.06 0.19 -0.55 8.53 8.20 1xyxA9 ASN 159 HA 0.00 0.21 0.75 -0.75 4.76 4.96 1xyxA9 ASN 159 HB2 0.01 -0.03 0.13 -0.04 2.88 2.94 1xyxA9 ASN 159 HB3 0.01 -0.16 0.13 -0.04 2.79 2.73 1xyxA9 ASN 159 HD21 0.03 -0.06 0.03 -0.04 7.03 6.99 1xyxA9 ASN 159 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 1xyxA9 GLN 160 H -0.06 -0.04 -0.08 -0.55 8.47 7.75 1xyxA9 GLN 160 HA -0.02 0.34 0.77 -0.75 4.36 4.70 1xyxA9 GLN 160 HB2 -0.11 0.03 -0.07 -0.04 2.15 1.95 1xyxA9 GLN 160 HB3 -0.03 0.08 -0.15 -0.04 2.02 1.88 1xyxA9 GLN 160 HG2 -0.01 -0.03 -0.48 -0.04 2.40 1.84 1xyxA9 GLN 160 HG3 -0.04 -0.13 -0.10 -0.04 2.39 2.09 1xyxA9 GLN 160 HE21 -0.03 0.42 -0.34 -0.04 6.97 6.98 1xyxA9 GLN 160 HE22 -0.02 -0.06 -0.21 -0.04 7.69 7.36 1xyxA9 VAL 161 H -0.00 0.33 -0.01 -0.55 8.24 8.00 1xyxA9 VAL 161 HA -0.01 0.09 0.70 -0.75 4.13 4.16 1xyxA9 VAL 161 HB 0.04 0.01 -0.14 -0.04 2.12 1.98 1xyxA9 VAL 161 HG13 -0.03 0.06 -0.02 -0.04 0.97 0.94 1xyxA9 VAL 161 HG23 -0.00 -0.01 -0.29 -0.04 0.95 0.61 1xyxA9 TYR 162 H 0.20 0.18 0.14 -0.55 8.29 8.26 1xyxA9 TYR 162 HA 0.13 0.35 0.66 -0.75 4.56 4.94 1xyxA9 TYR 162 HB2 0.05 -0.04 0.05 -0.04 3.06 3.08 1xyxA9 TYR 162 HB3 0.12 -0.02 -0.19 -0.04 2.98 2.85 1xyxA9 TYR 162 HD2 0.04 0.03 -0.24 -0.04 7.15 6.93 1xyxA9 TYR 162 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1xyxA9 TYR 163 H 0.10 0.56 0.22 -0.55 8.29 8.62 1xyxA9 TYR 163 HA -0.02 0.05 0.67 -0.75 4.56 4.50 1xyxA9 TYR 163 HB2 -0.08 0.06 0.02 -0.04 3.06 3.02 1xyxA9 TYR 163 HB3 -0.17 0.06 -0.30 -0.04 2.98 2.53 1xyxA9 TYR 163 HD2 0.21 0.11 -0.41 -0.04 7.15 7.02 1xyxA9 TYR 163 HE2 0.10 -0.03 -0.12 -0.04 6.85 6.76 1xyxA9 ARG 164 H -0.00 0.12 0.15 -0.55 8.46 8.17 1xyxA9 ARG 164 HA -0.20 0.13 0.86 -0.75 4.34 4.39 1xyxA9 ARG 164 HB2 -0.20 0.06 0.10 -0.04 1.90 1.82 1xyxA9 ARG 164 HB3 -0.42 -0.05 0.09 -0.04 1.80 1.37 1xyxA9 ARG 164 HG2 0.09 0.23 -0.26 -0.04 1.67 1.69 1xyxA9 ARG 164 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1xyxA9 ARG 164 HD2 0.23 -0.11 0.14 -0.04 3.22 3.44 1xyxA9 ARG 164 HD3 0.31 -0.00 0.00 -0.04 3.22 3.48 1xyxA9 PRO 165 HA 0.21 -0.01 0.21 -0.51 4.44 4.34 1xyxA9 PRO 165 HB2 0.07 -0.03 -0.06 -0.04 2.28 2.22 1xyxA9 PRO 165 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1xyxA9 PRO 165 HG2 0.02 0.07 -0.04 -0.04 2.03 2.05 1xyxA9 PRO 165 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1xyxA9 PRO 165 HD2 -0.04 0.09 0.14 -0.04 3.68 3.83 1xyxA9 PRO 165 HD3 -0.06 0.17 0.22 -0.04 3.65 3.93 1xyxA9 VAL 166 H 0.16 0.08 0.10 -0.55 8.24 8.04 1xyxA9 VAL 166 HA 0.06 0.11 0.45 -0.75 4.13 3.99 1xyxA9 VAL 166 HB 0.09 -0.00 0.14 -0.04 2.12 2.31 1xyxA9 VAL 166 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1xyxA9 VAL 166 HG23 -0.13 0.01 0.04 -0.04 0.95 0.83 1xyxA9 ASP 167 H 0.03 0.06 -0.02 -0.55 8.40 7.92 1xyxA9 ASP 167 HA 0.00 0.03 0.25 -0.75 4.63 4.15 1xyxA9 ASP 167 HB2 0.02 0.08 -0.32 -0.04 2.71 2.46 1xyxA9 ASP 167 HB3 0.03 0.06 0.07 -0.04 2.70 2.82 1xyxA9 GLN 168 H -0.95 -0.04 -0.27 -0.55 8.47 6.66 1xyxA9 GLN 168 HA -0.74 -0.04 0.31 -0.75 4.36 3.14 1xyxA9 GLN 168 HB2 -0.24 -0.06 -0.03 -0.04 2.15 1.77 1xyxA9 GLN 168 HB3 -0.14 0.14 0.22 -0.04 2.02 2.20 1xyxA9 GLN 168 HG2 -0.19 0.03 0.03 -0.04 2.40 2.23 1xyxA9 GLN 168 HG3 -0.25 -0.01 0.02 -0.04 2.39 2.11 1xyxA9 GLN 168 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1xyxA9 GLN 168 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 1xyxA9 TYR 169 H -0.50 -0.08 -0.03 -0.55 8.29 7.13 1xyxA9 TYR 169 HA -0.09 0.14 0.46 -0.75 4.56 4.31 1xyxA9 TYR 169 HB2 -0.09 -0.19 0.02 -0.04 3.06 2.76 1xyxA9 TYR 169 HB3 -0.12 0.27 0.13 -0.04 2.98 3.21 1xyxA9 TYR 169 HD2 -0.15 -0.07 -0.29 -0.04 7.15 6.61 1xyxA9 TYR 169 HE2 -0.11 -0.03 -0.07 -0.04 6.85 6.59 1xyxA9 SER 170 H 0.10 0.09 0.14 -0.55 8.46 8.25 1xyxA9 SER 170 HA -0.05 0.23 0.60 -0.75 4.49 4.51 1xyxA9 SER 170 HB2 0.03 -0.05 0.09 -0.04 3.95 3.99 1xyxA9 SER 170 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 1xyxA9 ASN 171 H 0.15 0.13 0.06 -0.55 8.53 8.32 1xyxA9 ASN 171 HA 0.09 0.18 0.84 -0.75 4.76 5.11 1xyxA9 ASN 171 HB2 0.06 0.00 0.13 -0.04 2.88 3.04 1xyxA9 ASN 171 HB3 0.05 -0.18 0.03 -0.04 2.79 2.64 1xyxA9 ASN 171 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.97 1xyxA9 ASN 171 HD22 0.02 0.08 -0.05 -0.04 7.74 7.75 1xyxA9 GLN 172 H 0.08 0.26 0.10 -0.55 8.47 8.35 1xyxA9 GLN 172 HA -0.47 0.15 0.54 -0.75 4.36 3.82 1xyxA9 GLN 172 HB2 -0.86 0.06 0.07 -0.04 2.15 1.38 1xyxA9 GLN 172 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1xyxA9 GLN 172 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 1xyxA9 GLN 172 HG3 -0.14 -0.01 -0.26 -0.04 2.39 1.93 1xyxA9 GLN 172 HE21 -0.19 -0.04 -0.06 -0.04 6.97 6.64 1xyxA9 GLN 172 HE22 0.13 0.06 -0.02 -0.04 7.69 7.83 1xyxA9 ASN 173 H -0.01 0.15 -0.02 -0.55 8.53 8.11 1xyxA9 ASN 173 HA -0.01 0.11 0.27 -0.75 4.76 4.38 1xyxA9 ASN 173 HB2 0.01 0.06 0.10 -0.04 2.88 3.02 1xyxA9 ASN 173 HB3 0.03 -0.02 0.09 -0.04 2.79 2.85 1xyxA9 ASN 173 HD21 0.04 -0.01 -0.18 -0.04 7.03 6.84 1xyxA9 ASN 173 HD22 0.08 0.03 -0.11 -0.04 7.74 7.71 1xyxA9 ASN 174 H 0.04 0.06 -0.18 -0.55 8.53 7.91 1xyxA9 ASN 174 HA 0.06 0.08 0.44 -0.75 4.76 4.59 1xyxA9 ASN 174 HB2 0.04 -0.02 0.08 -0.04 2.88 2.94 1xyxA9 ASN 174 HB3 0.07 0.09 0.03 -0.04 2.79 2.94 1xyxA9 ASN 174 HD21 0.02 -0.02 0.01 -0.04 7.03 7.01 1xyxA9 ASN 174 HD22 0.02 0.04 0.00 -0.04 7.74 7.76 1xyxA9 PHE 175 H 0.14 0.27 -0.38 -0.55 8.34 7.82 1xyxA9 PHE 175 HA -0.03 0.02 0.55 -0.75 4.62 4.41 1xyxA9 PHE 175 HB2 -0.08 -0.01 0.14 -0.04 3.15 3.16 1xyxA9 PHE 175 HB3 -0.20 0.13 0.27 -0.04 3.06 3.22 1xyxA9 PHE 175 HD2 -0.23 0.07 -0.01 -0.04 7.28 7.07 1xyxA9 PHE 175 HE2 -0.08 0.11 -0.08 -0.04 7.38 7.29 1xyxA9 PHE 175 HZ -0.18 -0.00 -0.07 -0.04 7.32 7.03 1xyxA9 VAL 176 H 0.12 0.56 -0.00 -0.55 8.24 8.37 1xyxA9 VAL 176 HA -0.19 0.01 0.37 -0.75 4.13 3.57 1xyxA9 VAL 176 HB -0.03 0.05 0.21 -0.04 2.12 2.32 1xyxA9 VAL 176 HG13 -0.10 -0.00 -0.06 -0.04 0.97 0.77 1xyxA9 VAL 176 HG23 -0.05 0.03 -0.02 -0.04 0.95 0.87 1xyxA9 HIS 177 H 0.05 0.65 -0.04 -0.55 8.41 8.52 1xyxA9 HIS 177 HA -0.05 0.02 0.38 -0.75 4.63 4.23 1xyxA9 HIS 177 HB2 -0.02 0.05 0.14 -0.04 3.26 3.39 1xyxA9 HIS 177 HB3 -0.02 0.07 0.04 -0.04 3.20 3.24 1xyxA9 HIS 177 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.91 1xyxA9 HIS 177 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.68 1xyxA9 ASP 178 H 0.01 0.36 -0.37 -0.55 8.40 7.85 1xyxA9 ASP 178 HA 0.05 0.02 0.42 -0.75 4.63 4.37 1xyxA9 ASP 178 HB2 0.03 0.10 0.16 -0.04 2.71 2.96 1xyxA9 ASP 178 HB3 -0.05 0.06 0.26 -0.04 2.70 2.93 1xyxA9 CYS 179 H -0.26 0.72 0.12 -0.55 8.50 8.53 1xyxA9 CYS 179 HA 0.01 0.09 0.61 -0.75 4.58 4.52 1xyxA9 CYS 179 HB2 -0.11 -0.01 0.04 -0.04 2.97 2.84 1xyxA9 CYS 179 HB3 -0.36 -0.08 0.22 -0.04 2.97 2.71 1xyxA9 VAL 180 H -0.14 0.59 -0.14 -0.55 8.24 7.99 1xyxA9 VAL 180 HA -0.08 -0.00 0.36 -0.75 4.13 3.65 1xyxA9 VAL 180 HB -0.22 0.11 0.15 -0.04 2.12 2.11 1xyxA9 VAL 180 HG13 -0.16 -0.02 -0.03 -0.04 0.97 0.73 1xyxA9 VAL 180 HG23 -0.15 -0.04 -0.09 -0.04 0.95 0.64 1xyxA9 ASN 181 H -0.02 0.37 -0.37 -0.55 8.53 7.96 1xyxA9 ASN 181 HA 0.01 -0.01 0.39 -0.75 4.76 4.40 1xyxA9 ASN 181 HB2 0.12 0.04 0.14 -0.04 2.88 3.14 1xyxA9 ASN 181 HB3 0.05 0.10 0.25 -0.04 2.79 3.14 1xyxA9 ASN 181 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 1xyxA9 ASN 181 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1xyxA9 ILE 182 H 0.01 0.67 0.05 -0.55 8.25 8.42 1xyxA9 ILE 182 HA -0.05 -0.01 0.38 -0.75 4.18 3.75 1xyxA9 ILE 182 HB 0.03 0.14 0.18 -0.04 1.89 2.19 1xyxA9 ILE 182 HG12 0.03 0.13 0.13 -0.04 1.49 1.74 1xyxA9 ILE 182 HG13 0.00 -0.04 0.01 -0.04 1.21 1.14 1xyxA9 ILE 182 HG23 -0.36 -0.02 -0.10 -0.04 0.93 0.40 1xyxA9 ILE 182 HD13 -0.13 -0.01 -0.00 -0.04 0.88 0.69 1xyxA9 THR 183 H 0.06 0.73 -0.13 -0.55 8.28 8.38 1xyxA9 THR 183 HA 0.28 0.00 0.51 -0.75 4.39 4.42 1xyxA9 THR 183 HB 0.02 0.08 0.12 -0.04 4.32 4.50 1xyxA9 THR 183 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 1xyxA9 ILE 184 H 0.01 0.51 -0.16 -0.55 8.25 8.06 1xyxA9 ILE 184 HA -0.00 0.01 0.56 -0.75 4.18 4.00 1xyxA9 ILE 184 HB -0.02 0.26 0.28 -0.04 1.89 2.36 1xyxA9 ILE 184 HG12 -0.12 -0.06 0.01 -0.04 1.49 1.27 1xyxA9 ILE 184 HG13 -0.09 -0.01 -0.01 -0.04 1.21 1.05 1xyxA9 ILE 184 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.80 1xyxA9 ILE 184 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.61 1xyxA9 LYS 185 H 0.03 0.85 0.01 -0.55 8.42 8.76 1xyxA9 LYS 185 HA 0.05 -0.01 0.21 -0.75 4.32 3.82 1xyxA9 LYS 185 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1xyxA9 LYS 185 HB3 -0.01 0.06 0.16 -0.04 1.79 1.96 1xyxA9 LYS 185 HG2 0.00 -0.06 -0.18 -0.04 1.46 1.18 1xyxA9 LYS 185 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.34 1xyxA9 LYS 185 HD2 -0.08 0.11 0.02 -0.04 1.69 1.70 1xyxA9 LYS 185 HD3 -0.06 -0.06 -0.16 -0.04 1.68 1.36 1xyxA9 LYS 185 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1xyxA9 LYS 185 HE3 -0.10 -0.02 -0.02 -0.04 2.99 2.80 1xyxA9 GLN 186 H 0.06 0.81 -0.09 -0.55 8.47 8.70 1xyxA9 GLN 186 HA 0.05 -0.11 0.43 -0.75 4.36 3.97 1xyxA9 GLN 186 HB2 0.15 0.24 0.22 -0.04 2.15 2.71 1xyxA9 GLN 186 HB3 0.30 0.02 0.08 -0.04 2.02 2.38 1xyxA9 GLN 186 HG2 -0.01 0.03 0.03 -0.04 2.40 2.40 1xyxA9 GLN 186 HG3 0.09 -0.05 0.07 -0.04 2.39 2.46 1xyxA9 GLN 186 HE21 -0.02 -0.06 0.03 -0.04 6.97 6.89 1xyxA9 GLN 186 HE22 -0.08 0.05 -0.06 -0.04 7.69 7.56 1xyxA9 HIS 187 H 0.27 0.63 -0.05 -0.55 8.41 8.72 1xyxA9 HIS 187 HA 0.16 -0.02 0.39 -0.75 4.63 4.40 1xyxA9 HIS 187 HB2 0.10 0.19 0.22 -0.04 3.26 3.74 1xyxA9 HIS 187 HB3 0.26 -0.03 0.09 -0.04 3.20 3.48 1xyxA9 HIS 187 HD2 0.10 -0.07 -0.04 -0.04 6.97 6.93 1xyxA9 HIS 187 HE1 0.11 0.17 -0.24 -0.04 7.75 7.74 1xyxA9 THR 188 H 0.18 0.43 -0.67 -0.55 8.28 7.67 1xyxA9 THR 188 HA 0.24 0.10 0.73 -0.75 4.39 4.71 1xyxA9 THR 188 HB 0.12 0.03 -0.04 -0.04 4.32 4.38 1xyxA9 THR 188 HG23 0.17 -0.05 0.07 -0.04 1.22 1.37 1xyxA9 VAL 189 H 0.07 0.42 0.11 -0.55 8.24 8.29 1xyxA9 VAL 189 HA 0.01 0.10 0.83 -0.75 4.13 4.32 1xyxA9 VAL 189 HB 0.02 0.01 0.09 -0.04 2.12 2.19 1xyxA9 VAL 189 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 1xyxA9 VAL 189 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 1xyxA9 THR 190 H 0.03 0.38 0.39 -0.55 8.28 8.52 1xyxA9 THR 190 HA -0.00 0.04 0.39 -0.75 4.39 4.06 1xyxA9 THR 190 HB 0.05 0.02 0.27 -0.04 4.32 4.61 1xyxA9 THR 190 HG23 0.03 -0.00 -0.12 -0.04 1.22 1.09 1xyxA9 THR 191 H -0.02 0.09 -0.46 -0.55 8.28 7.34 1xyxA9 THR 191 HA -0.07 0.16 0.82 -0.75 4.39 4.54 1xyxA9 THR 191 HB -0.14 0.18 0.02 -0.04 4.32 4.34 1xyxA9 THR 191 HG23 -0.17 -0.01 0.03 -0.04 1.22 1.03 1xyxA9 THR 192 H -0.03 0.03 -0.23 -0.55 8.28 7.50 1xyxA9 THR 192 HA -0.07 -0.03 0.39 -0.75 4.39 3.93 1xyxA9 THR 192 HB -0.00 0.03 0.02 -0.04 4.32 4.32 1xyxA9 THR 192 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.10 1xyxA9 THR 193 H -0.02 0.65 -0.10 -0.55 8.28 8.26 1xyxA9 THR 193 HA -0.02 -0.00 0.29 -0.75 4.39 3.91 1xyxA9 THR 193 HB -0.01 0.01 0.04 -0.04 4.32 4.32 1xyxA9 THR 193 HG23 -0.02 -0.07 -0.24 -0.04 1.22 0.84 1xyxA9 LYS 194 H -0.04 0.19 -0.86 -0.55 8.42 7.16 1xyxA9 LYS 194 HA -0.02 0.13 0.82 -0.75 4.32 4.50 1xyxA9 LYS 194 HB2 -0.04 -0.02 0.14 -0.04 1.87 1.91 1xyxA9 LYS 194 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 1xyxA9 LYS 194 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.32 1xyxA9 LYS 194 HG3 -0.02 -0.08 -0.33 -0.04 1.46 0.99 1xyxA9 LYS 194 HD2 -0.03 0.17 0.11 -0.04 1.69 1.89 1xyxA9 LYS 194 HD3 -0.05 0.06 0.14 -0.04 1.68 1.79 1xyxA9 LYS 194 HE2 -0.04 -0.03 0.05 -0.04 2.99 2.93 1xyxA9 LYS 194 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.91 1xyxA9 GLY 195 H -0.06 0.24 0.22 -0.55 8.43 8.29 1xyxA9 GLY 195 HA2 -0.04 0.11 0.24 -0.51 4.01 3.81 1xyxA9 GLY 195 HA3 -0.04 0.03 0.59 -0.51 4.01 4.08 1xyxA9 GLU 196 H -0.10 0.36 0.10 -0.55 8.60 8.42 1xyxA9 GLU 196 HA -0.17 0.12 0.86 -0.75 4.29 4.35 1xyxA9 GLU 196 HB2 -0.12 -0.02 0.03 -0.04 2.09 1.94 1xyxA9 GLU 196 HB3 -0.18 -0.10 -0.03 -0.04 1.99 1.64 1xyxA9 GLU 196 HG2 -0.21 0.03 -0.01 -0.04 2.34 2.11 1xyxA9 GLU 196 HG3 -0.41 0.08 -0.05 -0.04 2.34 1.92 1xyxA9 ASN 197 H -0.27 0.23 0.18 -0.55 8.53 8.12 1xyxA9 ASN 197 HA -0.61 0.18 0.41 -0.75 4.76 3.99 1xyxA9 ASN 197 HB2 -0.09 0.04 -0.16 -0.04 2.88 2.63 1xyxA9 ASN 197 HB3 -0.06 -0.01 0.06 -0.04 2.79 2.74 1xyxA9 ASN 197 HD21 -0.03 0.17 0.22 -0.04 7.03 7.35 1xyxA9 ASN 197 HD22 0.12 -0.01 0.14 -0.04 7.74 7.95 1xyxA9 PHE 198 H 0.12 0.29 0.21 -0.55 8.34 8.41 1xyxA9 PHE 198 HA 0.07 0.16 0.76 -0.75 4.62 4.85 1xyxA9 PHE 198 HB2 0.08 -0.04 -0.13 -0.04 3.15 3.02 1xyxA9 PHE 198 HB3 0.13 -0.06 0.07 -0.04 3.06 3.16 1xyxA9 PHE 198 HD2 0.10 -0.05 -0.09 -0.04 7.28 7.21 1xyxA9 PHE 198 HE2 0.14 0.14 -0.19 -0.04 7.38 7.42 1xyxA9 PHE 198 HZ 0.21 0.13 -0.03 -0.04 7.32 7.59 1xyxA9 THR 199 H 0.25 0.13 0.17 -0.55 8.28 8.29 1xyxA9 THR 199 HA 0.12 0.25 0.80 -0.75 4.39 4.81 1xyxA9 THR 199 HB 0.14 -0.09 0.06 -0.04 4.32 4.39 1xyxA9 THR 199 HG23 0.10 0.05 0.01 -0.04 1.22 1.34 1xyxA9 GLU 200 H 0.08 0.25 0.16 -0.55 8.60 8.55 1xyxA9 GLU 200 HA 0.04 0.12 0.28 -0.75 4.29 3.98 1xyxA9 GLU 200 HB2 0.04 0.10 0.15 -0.04 2.09 2.33 1xyxA9 GLU 200 HB3 0.05 -0.03 0.15 -0.04 1.99 2.11 1xyxA9 GLU 200 HG2 0.02 -0.01 -0.29 -0.04 2.34 2.02 1xyxA9 GLU 200 HG3 0.02 0.01 -0.01 -0.04 2.34 2.31 1xyxA9 THR 201 H 0.07 0.11 -0.18 -0.55 8.28 7.73 1xyxA9 THR 201 HA -0.08 0.09 0.32 -0.75 4.39 3.97 1xyxA9 THR 201 HB 0.04 0.00 0.04 -0.04 4.32 4.37 1xyxA9 THR 201 HG23 -0.76 0.02 -0.08 -0.04 1.22 0.35 1xyxA9 ASP 202 H 0.14 0.28 -0.26 -0.55 8.40 8.01 1xyxA9 ASP 202 HA 0.19 0.08 0.56 -0.75 4.63 4.70 1xyxA9 ASP 202 HB2 0.27 0.00 0.19 -0.04 2.71 3.14 1xyxA9 ASP 202 HB3 0.30 0.10 0.00 -0.04 2.70 3.06 1xyxA9 VAL 203 H 0.03 0.60 -0.09 -0.55 8.24 8.24 1xyxA9 VAL 203 HA -0.23 0.06 0.31 -0.75 4.13 3.52 1xyxA9 VAL 203 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1xyxA9 VAL 203 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.83 1xyxA9 VAL 203 HG23 0.09 0.03 -0.23 -0.04 0.95 0.80 1xyxA9 LYS 204 H -0.05 0.67 -0.23 -0.55 8.42 8.25 1xyxA9 LYS 204 HA -0.05 0.02 0.39 -0.75 4.32 3.92 1xyxA9 LYS 204 HB2 -0.02 0.01 0.06 -0.04 1.87 1.87 1xyxA9 LYS 204 HB3 -0.06 0.14 0.12 -0.04 1.79 1.94 1xyxA9 LYS 204 HG2 0.04 -0.01 -0.13 -0.04 1.46 1.32 1xyxA9 LYS 204 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1xyxA9 LYS 204 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 1xyxA9 LYS 204 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1xyxA9 LYS 204 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.81 1xyxA9 LYS 204 HE3 -0.14 0.06 0.04 -0.04 2.99 2.91 1xyxA9 MET 205 H -0.13 0.35 -0.29 -0.55 8.47 7.85 1xyxA9 MET 205 HA 0.18 -0.01 0.61 -0.75 4.52 4.55 1xyxA9 MET 205 HB2 -0.44 0.15 0.16 -0.04 2.15 1.98 1xyxA9 MET 205 HB3 0.02 -0.05 0.03 -0.04 2.03 1.99 1xyxA9 MET 205 HG2 -0.21 0.10 0.13 -0.04 2.63 2.61 1xyxA9 MET 205 HG3 0.15 -0.05 0.02 -0.04 2.56 2.64 1xyxA9 MET 205 HE3 -1.15 -0.00 -0.03 -0.04 2.10 0.88 1xyxA9 MET 206 H -0.42 0.65 -0.10 -0.55 8.47 8.04 1xyxA9 MET 206 HA -0.41 0.02 0.49 -0.75 4.52 3.87 1xyxA9 MET 206 HB2 -0.34 0.14 0.16 -0.04 2.15 2.06 1xyxA9 MET 206 HB3 -0.27 -0.02 0.04 -0.04 2.03 1.73 1xyxA9 MET 206 HG2 -0.45 0.06 0.01 -0.04 2.63 2.21 1xyxA9 MET 206 HG3 -0.70 -0.03 0.02 -0.04 2.56 1.81 1xyxA9 MET 206 HE3 -1.05 -0.01 -0.14 -0.04 2.10 0.86 1xyxA9 GLU 207 H -0.16 0.59 -0.04 -0.55 8.60 8.44 1xyxA9 GLU 207 HA -0.13 0.02 0.35 -0.75 4.29 3.78 1xyxA9 GLU 207 HB2 -0.09 0.06 0.14 -0.04 2.09 2.16 1xyxA9 GLU 207 HB3 -0.09 0.00 -0.02 -0.04 1.99 1.84 1xyxA9 GLU 207 HG2 -0.12 -0.02 0.05 -0.04 2.34 2.20 1xyxA9 GLU 207 HG3 -0.07 0.02 -0.00 -0.04 2.34 2.24 1xyxA9 ARG 208 H -0.12 0.33 -0.57 -0.55 8.46 7.55 1xyxA9 ARG 208 HA -0.17 0.05 0.68 -0.75 4.34 4.14 1xyxA9 ARG 208 HB2 -0.12 0.17 0.23 -0.04 1.90 2.14 1xyxA9 ARG 208 HB3 -0.42 -0.09 -0.02 -0.04 1.80 1.23 1xyxA9 ARG 208 HG2 -0.13 0.01 -0.02 -0.04 1.67 1.49 1xyxA9 ARG 208 HG3 -0.17 -0.02 0.00 -0.04 1.67 1.44 1xyxA9 ARG 208 HD2 -0.63 -0.07 -0.08 -0.04 3.22 2.40 1xyxA9 ARG 208 HD3 -0.41 -0.04 -0.01 -0.04 3.22 2.73 1xyxA9 VAL 209 H -0.15 0.73 0.12 -0.55 8.24 8.39 1xyxA9 VAL 209 HA -0.11 -0.02 0.34 -0.75 4.13 3.59 1xyxA9 VAL 209 HB -0.03 0.09 0.13 -0.04 2.12 2.26 1xyxA9 VAL 209 HG13 -0.08 0.01 -0.01 -0.04 0.97 0.85 1xyxA9 VAL 209 HG23 0.15 -0.00 0.00 -0.04 0.95 1.06 1xyxA9 VAL 210 H -0.13 0.77 0.02 -0.55 8.24 8.35 1xyxA9 VAL 210 HA -0.07 0.09 0.29 -0.75 4.13 3.68 1xyxA9 VAL 210 HB -0.11 0.07 0.08 -0.04 2.12 2.12 1xyxA9 VAL 210 HG13 -0.06 -0.00 -0.04 -0.04 0.97 0.82 1xyxA9 VAL 210 HG23 -0.12 0.01 0.02 -0.04 0.95 0.82 1xyxA9 GLU 211 H -0.12 0.24 -0.45 -0.55 8.60 7.73 1xyxA9 GLU 211 HA -0.10 -0.02 0.43 -0.75 4.29 3.85 1xyxA9 GLU 211 HB2 -0.13 0.11 0.16 -0.04 2.09 2.19 1xyxA9 GLU 211 HB3 -0.12 0.14 0.20 -0.04 1.99 2.17 1xyxA9 GLU 211 HG2 -0.08 -0.04 -0.10 -0.04 2.34 2.08 1xyxA9 GLU 211 HG3 -0.10 -0.08 0.03 -0.04 2.34 2.14 1xyxA9 GLN 212 H -0.10 0.67 0.00 -0.55 8.47 8.49 1xyxA9 GLN 212 HA -0.05 -0.05 0.27 -0.75 4.36 3.78 1xyxA9 GLN 212 HB2 -0.10 0.11 0.10 -0.04 2.15 2.22 1xyxA9 GLN 212 HB3 -0.07 -0.07 -0.06 -0.04 2.02 1.79 1xyxA9 GLN 212 HG2 -0.12 -0.02 0.06 -0.04 2.40 2.29 1xyxA9 GLN 212 HG3 -0.17 -0.03 -0.05 -0.04 2.39 2.09 1xyxA9 GLN 212 HE21 -0.13 -0.04 0.00 -0.04 6.97 6.76 1xyxA9 GLN 212 HE22 -0.05 0.01 0.02 -0.04 7.69 7.62 1xyxA9 MET 213 H -0.05 0.76 -0.18 -0.55 8.47 8.45 1xyxA9 MET 213 HA -0.01 0.00 0.50 -0.75 4.52 4.25 1xyxA9 MET 213 HB2 -0.03 0.07 0.07 -0.04 2.15 2.21 1xyxA9 MET 213 HB3 -0.02 -0.05 -0.09 -0.04 2.03 1.83 1xyxA9 MET 213 HG2 0.00 -0.07 0.02 -0.04 2.63 2.54 1xyxA9 MET 213 HG3 -0.01 0.11 0.01 -0.04 2.56 2.63 1xyxA9 MET 213 HE3 -0.03 -0.03 -0.32 -0.04 2.10 1.68 1xyxA9 CYS 214 H -0.05 0.71 -0.08 -0.55 8.50 8.53 1xyxA9 CYS 214 HA -0.07 -0.04 0.30 -0.75 4.58 4.02 1xyxA9 CYS 214 HB2 -0.07 0.05 0.05 -0.04 2.97 2.96 1xyxA9 CYS 214 HB3 -0.08 0.07 0.11 -0.04 2.97 3.03 1xyxA9 VAL 215 H -0.01 0.84 -0.09 -0.55 8.24 8.43 1xyxA9 VAL 215 HA 0.14 -0.07 0.34 -0.75 4.13 3.79 1xyxA9 VAL 215 HB -0.00 0.14 0.09 -0.04 2.12 2.31 1xyxA9 VAL 215 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1xyxA9 VAL 215 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 1xyxA9 THR 216 H 0.01 0.51 -0.27 -0.55 8.28 7.99 1xyxA9 THR 216 HA 0.01 -0.01 0.56 -0.75 4.39 4.19 1xyxA9 THR 216 HB -0.00 0.26 0.24 -0.04 4.32 4.77 1xyxA9 THR 216 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.06 1xyxA9 GLN 217 H -0.02 0.69 0.05 -0.55 8.47 8.64 1xyxA9 GLN 217 HA -0.03 -0.01 0.31 -0.75 4.36 3.87 1xyxA9 GLN 217 HB2 -0.05 0.13 0.08 -0.04 2.15 2.27 1xyxA9 GLN 217 HB3 -0.18 0.03 0.07 -0.04 2.02 1.89 1xyxA9 GLN 217 HG2 -0.17 -0.00 -0.06 -0.04 2.40 2.12 1xyxA9 GLN 217 HG3 -0.02 -0.05 0.04 -0.04 2.39 2.31 1xyxA9 GLN 217 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1xyxA9 GLN 217 HE22 0.05 0.03 -0.02 -0.04 7.69 7.70 1xyxA9 TYR 218 H 0.06 0.86 -0.17 -0.55 8.29 8.48 1xyxA9 TYR 218 HA -0.18 -0.04 0.50 -0.75 4.56 4.09 1xyxA9 TYR 218 HB2 0.12 -0.03 0.04 -0.04 3.06 3.15 1xyxA9 TYR 218 HB3 -0.03 0.21 0.16 -0.04 2.98 3.28 1xyxA9 TYR 218 HD2 -0.53 0.08 0.04 -0.04 7.15 6.70 1xyxA9 TYR 218 HE2 -0.91 -0.00 -0.03 -0.04 6.85 5.86 1xyxA9 GLN 219 H -0.02 0.68 -0.00 -0.55 8.47 8.58 1xyxA9 GLN 219 HA -0.42 -0.11 0.38 -0.75 4.36 3.46 1xyxA9 GLN 219 HB2 -0.03 0.18 0.27 -0.04 2.15 2.53 1xyxA9 GLN 219 HB3 -0.07 -0.07 0.06 -0.04 2.02 1.90 1xyxA9 GLN 219 HG2 -0.07 -0.10 0.07 -0.04 2.40 2.26 1xyxA9 GLN 219 HG3 0.10 0.09 0.13 -0.04 2.39 2.67 1xyxA9 GLN 219 HE21 0.09 -0.03 -0.02 -0.04 6.97 6.97 1xyxA9 GLN 219 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.60 1xyxA9 LYS 220 H -0.08 0.59 -0.37 -0.55 8.42 8.01 1xyxA9 LYS 220 HA -0.03 0.02 0.47 -0.75 4.32 4.03 1xyxA9 LYS 220 HB2 -0.02 0.21 0.20 -0.04 1.87 2.22 1xyxA9 LYS 220 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 1xyxA9 LYS 220 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1xyxA9 LYS 220 HG3 -0.02 0.15 -0.23 -0.04 1.46 1.32 1xyxA9 LYS 220 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.56 1xyxA9 LYS 220 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 1xyxA9 LYS 220 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xyxA9 LYS 220 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1xyxA9 GLU 221 H -0.06 0.51 0.03 -0.55 8.60 8.53 1xyxA9 GLU 221 HA 0.04 0.04 0.41 -0.75 4.29 4.03 1xyxA9 GLU 221 HB2 -0.00 0.19 0.27 -0.04 2.09 2.51 1xyxA9 GLU 221 HB3 0.05 -0.11 -0.02 -0.04 1.99 1.86 1xyxA9 GLU 221 HG2 0.11 -0.04 0.06 -0.04 2.34 2.43 1xyxA9 GLU 221 HG3 0.09 0.04 0.05 -0.04 2.34 2.47 1xyxA9 SER 222 H -0.25 0.87 0.11 -0.55 8.46 8.64 1xyxA9 SER 222 HA -0.02 -0.04 0.45 -0.75 4.49 4.12 1xyxA9 SER 222 HB2 -1.15 0.02 -0.02 -0.04 3.95 2.77 1xyxA9 SER 222 HB3 -0.52 0.03 0.03 -0.04 3.93 3.43 1xyxA9 GLN 223 H -0.05 0.53 -0.27 -0.55 8.47 8.13 1xyxA9 GLN 223 HA 0.19 -0.01 0.33 -0.75 4.36 4.11 1xyxA9 GLN 223 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.19 1xyxA9 GLN 223 HB3 -0.01 0.20 0.19 -0.04 2.02 2.36 1xyxA9 GLN 223 HG2 0.02 -0.00 -0.22 -0.04 2.40 2.16 1xyxA9 GLN 223 HG3 0.02 -0.09 0.04 -0.04 2.39 2.32 1xyxA9 GLN 223 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1xyxA9 GLN 223 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 1xyxA9 ALA 224 H 0.04 0.48 -0.14 -0.55 8.40 8.23 1xyxA9 ALA 224 HA 0.04 -0.04 0.37 -0.75 4.34 3.95 1xyxA9 ALA 224 HB3 0.04 0.04 0.15 -0.04 1.41 1.60 1xyxA9 TYR 225 H 0.17 0.59 -0.21 -0.55 8.29 8.28 1xyxA9 TYR 225 HA -0.01 0.03 0.48 -0.75 4.56 4.30 1xyxA9 TYR 225 HB2 -0.02 0.02 0.13 -0.04 3.06 3.15 1xyxA9 TYR 225 HB3 -0.08 0.08 0.14 -0.04 2.98 3.08 1xyxA9 TYR 225 HD2 -0.09 0.03 -0.12 -0.04 7.15 6.93 1xyxA9 TYR 225 HE2 -0.07 0.03 -0.03 -0.04 6.85 6.74 1xyxA9 TYR 226 H 0.25 0.57 0.01 -0.55 8.29 8.56 1xyxA9 TYR 226 HA 0.09 -0.01 0.46 -0.75 4.56 4.35 1xyxA9 TYR 226 HB2 0.02 0.07 0.21 -0.04 3.06 3.32 1xyxA9 TYR 226 HB3 0.02 -0.03 -0.10 -0.04 2.98 2.82 1xyxA9 TYR 226 HD2 0.01 0.01 -0.18 -0.04 7.15 6.94 1xyxA9 TYR 226 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.78 1xyxA9 ASP 227 H 0.15 0.68 -0.08 -0.55 8.40 8.59 1xyxA9 ASP 227 HA 0.05 0.05 0.48 -0.75 4.63 4.46 1xyxA9 ASP 227 HB2 0.04 0.18 0.13 -0.04 2.71 3.02 1xyxA9 ASP 227 HB3 0.02 -0.32 -0.02 -0.04 2.70 2.34 1xyxA9 GLY 228 H 0.00 0.56 -0.05 -0.55 8.43 8.39 1xyxA9 GLY 228 HA2 -0.08 0.06 0.41 -0.51 4.01 3.90 1xyxA9 GLY 228 HA3 -0.06 0.10 0.37 -0.51 4.01 3.91 1xyxA9 ARG 229 H -0.01 0.58 -0.61 -0.55 8.46 7.87 1xyxA9 ARG 229 HA -0.01 0.11 0.69 -0.75 4.34 4.37 1xyxA9 ARG 229 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.96 1xyxA9 ARG 229 HB3 -0.02 0.09 -0.14 -0.04 1.80 1.69 1xyxA9 ARG 229 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.55 1xyxA9 ARG 229 HG3 -0.01 0.19 0.02 -0.04 1.67 1.83 1xyxA9 ARG 229 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1xyxA9 ARG 229 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 1xyxA9 ARG 230 H -0.00 0.13 -0.10 -0.55 8.46 7.94 1xyxA9 ARG 230 HA -0.00 0.24 0.79 -0.75 4.34 4.61 1xyxA9 ARG 230 HB2 0.01 -0.02 0.11 -0.04 1.90 1.95 1xyxA9 ARG 230 HB3 -0.00 -0.01 0.21 -0.04 1.80 1.96 1xyxA9 ARG 230 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.66 1xyxA9 ARG 230 HG3 -0.00 0.08 -0.12 -0.04 1.67 1.59 1xyxA9 ARG 230 HD2 0.00 0.01 -0.03 -0.04 3.22 3.17 1xyxA9 ARG 230 HD3 0.01 -0.05 0.11 -0.04 3.22 3.26 1xyxA9 SER 231 H -0.00 0.19 -0.38 -0.55 8.46 7.72 1xyxA9 SER 231 HA -0.00 0.14 0.52 -0.75 4.49 4.39 1xyxA9 SER 231 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 1xyxA9 SER 231 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 1xyxA9 SER 232 H -0.00 0.64 -0.62 -0.55 8.46 7.93 1xyxA9 SER 232 HA -0.00 0.06 0.10 -0.75 4.49 3.89 1xyxA9 SER 232 HB2 -0.00 0.16 0.19 -0.04 3.95 4.26 1xyxA9 SER 232 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93