============================================================================= 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 15.153 -5.460 4.158 -99.200 -91.000 HIS 20 0.900 -2.311 13.991 -7.913 -99.200 -91.000 PHE 21 1.000 -3.851 5.705 -8.034 -99.200 -91.000 TRP 25 1.040 -11.494 3.898 -11.684 -99.200 -91.000 TRP6 25 1.020 -11.309 2.018 -10.220 -99.200 -91.000 TYR 29 0.840 -9.849 0.425 -5.648 -99.200 -91.000 TYR 30 0.840 -4.711 5.970 -1.432 -99.200 -91.000 TYR 35 0.840 -10.183 0.146 5.181 -99.200 -91.000 TYR 37 0.840 -3.612 -0.561 -0.249 -99.200 -91.000 TYR 42 0.840 9.272 -3.429 7.130 -99.200 -91.000 TYR 43 0.840 13.821 3.505 5.696 -99.200 -91.000 TYR 49 0.840 21.920 5.802 -2.110 -99.200 -91.000 PHE 55 1.000 15.960 2.726 -0.806 -99.200 -91.000 HIS 57 0.900 11.866 -2.469 -9.146 -99.200 -91.000 HIS 67 0.900 0.719 -4.380 4.757 -99.200 -91.000 PHE 78 1.000 -2.639 -6.552 0.382 -99.200 -91.000 TYR 98 0.840 16.610 8.553 -1.559 -99.200 -91.000 TYR 105 0.840 25.502 10.412 3.811 -99.200 -91.000 TYR 106 0.840 22.363 14.963 -0.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyxA17 VAL 121 HA 0.02 -0.04 0.20 -0.75 4.13 3.56 1xyxA17 VAL 121 HB 0.01 0.04 0.05 -0.04 2.12 2.18 1xyxA17 VAL 121 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 1xyxA17 VAL 121 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 1xyxA17 VAL 122 H 0.04 0.18 0.07 -0.55 8.24 7.97 1xyxA17 VAL 122 HA 0.07 0.06 0.32 -0.75 4.13 3.83 1xyxA17 VAL 122 HB 0.10 -0.06 -0.06 -0.04 2.12 2.06 1xyxA17 VAL 122 HG13 0.24 0.02 0.02 -0.04 0.97 1.21 1xyxA17 VAL 122 HG23 0.08 0.06 -0.11 -0.04 0.95 0.94 1xyxA17 GLY 123 H 0.04 0.09 -0.16 -0.55 8.43 7.85 1xyxA17 GLY 123 HA2 0.03 0.00 0.24 -0.51 4.01 3.77 1xyxA17 GLY 123 HA3 0.04 0.11 0.19 -0.51 4.01 3.83 1xyxA17 GLY 124 H 0.03 0.26 -0.96 -0.55 8.43 7.20 1xyxA17 GLY 124 HA2 0.02 -0.02 0.28 -0.51 4.01 3.77 1xyxA17 GLY 124 HA3 0.01 0.09 0.69 -0.51 4.01 4.28 1xyxA17 LEU 125 H 0.04 0.34 0.12 -0.55 8.37 8.33 1xyxA17 LEU 125 HA -0.03 0.19 0.80 -0.75 4.35 4.55 1xyxA17 LEU 125 HB2 0.05 0.20 0.17 -0.04 1.64 2.02 1xyxA17 LEU 125 HB3 0.24 -0.35 0.03 -0.04 1.64 1.53 1xyxA17 LEU 125 HG -0.30 -0.04 0.01 -0.04 1.64 1.27 1xyxA17 LEU 125 HD13 -0.57 -0.01 0.06 -0.04 0.93 0.37 1xyxA17 LEU 125 HD23 -0.42 0.05 -0.00 -0.04 0.89 0.47 1xyxA17 GLY 126 H 0.07 0.15 -0.09 -0.55 8.43 8.02 1xyxA17 GLY 126 HA2 0.03 0.08 0.43 -0.51 4.01 4.04 1xyxA17 GLY 126 HA3 0.07 0.11 0.31 -0.51 4.01 4.00 1xyxA17 GLY 127 H 0.01 0.10 -0.11 -0.55 8.43 7.88 1xyxA17 GLY 127 HA2 0.01 0.04 0.26 -0.51 4.01 3.80 1xyxA17 GLY 127 HA3 -0.07 0.11 0.36 -0.51 4.01 3.90 1xyxA17 TYR 128 H 0.23 -0.02 0.05 -0.55 8.29 8.01 1xyxA17 TYR 128 HA 0.02 0.17 0.51 -0.75 4.56 4.51 1xyxA17 TYR 128 HB2 0.09 -0.05 0.07 -0.04 3.06 3.13 1xyxA17 TYR 128 HB3 0.21 0.06 -0.03 -0.04 2.98 3.19 1xyxA17 TYR 128 HD2 0.05 -0.07 -0.22 -0.04 7.15 6.87 1xyxA17 TYR 128 HE2 0.02 0.11 -0.05 -0.04 6.85 6.89 1xyxA17 MET 129 H -0.05 0.52 0.34 -0.55 8.47 8.73 1xyxA17 MET 129 HA -0.14 0.06 0.58 -0.75 4.52 4.27 1xyxA17 MET 129 HB2 -0.84 -0.07 -0.17 -0.04 2.15 1.04 1xyxA17 MET 129 HB3 -0.64 0.01 -0.11 -0.04 2.03 1.25 1xyxA17 MET 129 HG2 -0.15 0.08 0.08 -0.04 2.63 2.60 1xyxA17 MET 129 HG3 -0.20 -0.07 -0.10 -0.04 2.56 2.16 1xyxA17 MET 129 HE3 -0.07 -0.01 -0.04 -0.04 2.10 1.94 1xyxA17 LEU 130 H -0.15 0.21 0.14 -0.55 8.37 8.02 1xyxA17 LEU 130 HA -0.25 0.21 0.91 -0.75 4.35 4.47 1xyxA17 LEU 130 HB2 -0.23 0.02 -0.10 -0.04 1.64 1.29 1xyxA17 LEU 130 HB3 -0.07 -0.03 0.11 -0.04 1.64 1.60 1xyxA17 LEU 130 HG -0.17 0.23 -0.25 -0.04 1.64 1.40 1xyxA17 LEU 130 HD13 -0.91 -0.04 -0.18 -0.04 0.93 -0.24 1xyxA17 LEU 130 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 1xyxA17 GLY 131 H 0.09 0.50 0.21 -0.55 8.43 8.69 1xyxA17 GLY 131 HA2 0.16 0.06 0.31 -0.51 4.01 4.04 1xyxA17 GLY 131 HA3 0.17 0.01 0.35 -0.51 4.01 4.03 1xyxA17 SER 132 H 0.04 0.15 0.17 -0.55 8.46 8.27 1xyxA17 SER 132 HA 0.00 0.16 0.78 -0.75 4.49 4.68 1xyxA17 SER 132 HB2 0.01 0.02 0.00 -0.04 3.95 3.94 1xyxA17 SER 132 HB3 0.01 0.03 0.05 -0.04 3.93 3.97 1xyxA17 ALA 133 H 0.00 0.10 0.09 -0.55 8.40 8.05 1xyxA17 ALA 133 HA -0.00 -0.03 0.00 -0.75 4.34 3.56 1xyxA17 ALA 133 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1xyxA17 MET 134 H -0.00 0.51 0.30 -0.55 8.47 8.73 1xyxA17 MET 134 HA -0.00 0.03 0.53 -0.75 4.52 4.33 1xyxA17 MET 134 HB2 -0.00 0.07 0.17 -0.04 2.15 2.35 1xyxA17 MET 134 HB3 -0.00 -0.12 0.21 -0.04 2.03 2.07 1xyxA17 MET 134 HG2 -0.01 -0.04 0.07 -0.04 2.63 2.61 1xyxA17 MET 134 HG3 -0.01 0.21 0.22 -0.04 2.56 2.93 1xyxA17 MET 134 HE3 -0.04 -0.03 0.03 -0.04 2.10 2.02 1xyxA17 SER 135 H 0.00 0.13 0.10 -0.55 8.46 8.15 1xyxA17 SER 135 HA 0.02 0.18 0.41 -0.75 4.49 4.35 1xyxA17 SER 135 HB2 0.01 0.06 0.01 -0.04 3.95 3.99 1xyxA17 SER 135 HB3 0.01 0.04 0.07 -0.04 3.93 4.02 1xyxA17 ARG 136 H 0.03 0.09 0.10 -0.55 8.46 8.12 1xyxA17 ARG 136 HA 0.10 0.08 0.38 -0.75 4.34 4.14 1xyxA17 ARG 136 HB2 0.04 -0.05 0.16 -0.04 1.90 2.00 1xyxA17 ARG 136 HB3 0.08 0.11 0.06 -0.04 1.80 2.01 1xyxA17 ARG 136 HG2 0.05 0.00 0.05 -0.04 1.67 1.73 1xyxA17 ARG 136 HG3 0.07 0.03 0.04 -0.04 1.67 1.77 1xyxA17 ARG 136 HD2 0.02 -0.03 0.04 -0.04 3.22 3.22 1xyxA17 ARG 136 HD3 0.02 -0.02 0.09 -0.04 3.22 3.26 1xyxA17 PRO 137 HA -0.04 0.14 0.68 -0.51 4.44 4.72 1xyxA17 PRO 137 HB2 -0.11 -0.05 -0.06 -0.04 2.28 2.02 1xyxA17 PRO 137 HB3 -0.06 0.08 0.03 -0.04 2.02 2.03 1xyxA17 PRO 137 HG2 -0.14 -0.06 -0.04 -0.04 2.03 1.75 1xyxA17 PRO 137 HG3 -0.07 0.06 0.05 -0.04 2.03 2.04 1xyxA17 PRO 137 HD2 0.09 0.02 0.22 -0.04 3.68 3.98 1xyxA17 PRO 137 HD3 0.03 0.36 0.23 -0.04 3.65 4.23 1xyxA17 MET 138 H -0.08 0.15 0.01 -0.55 8.47 8.00 1xyxA17 MET 138 HA -0.16 0.16 0.50 -0.75 4.52 4.27 1xyxA17 MET 138 HB2 -0.04 -0.02 0.18 -0.04 2.15 2.23 1xyxA17 MET 138 HB3 -0.00 0.02 0.08 -0.04 2.03 2.08 1xyxA17 MET 138 HG2 0.03 0.02 -0.01 -0.04 2.63 2.63 1xyxA17 MET 138 HG3 -0.02 0.03 -0.09 -0.04 2.56 2.44 1xyxA17 MET 138 HE3 -0.03 -0.00 0.05 -0.04 2.10 2.08 1xyxA17 ILE 139 H -0.30 0.41 -0.07 -0.55 8.25 7.74 1xyxA17 ILE 139 HA -0.43 0.08 0.60 -0.75 4.18 3.68 1xyxA17 ILE 139 HB -0.53 0.01 0.04 -0.04 1.89 1.37 1xyxA17 ILE 139 HG12 -0.41 0.09 -0.12 -0.04 1.49 1.01 1xyxA17 ILE 139 HG13 -0.74 0.01 -0.06 -0.04 1.21 0.39 1xyxA17 ILE 139 HG23 -1.21 -0.03 -0.19 -0.04 0.93 -0.54 1xyxA17 ILE 139 HD13 -0.34 -0.01 -0.24 -0.04 0.88 0.25 1xyxA17 HIS 140 H -0.35 0.27 0.08 -0.55 8.41 7.86 1xyxA17 HIS 140 HA -0.09 0.06 0.83 -0.75 4.63 4.68 1xyxA17 HIS 140 HB2 -0.11 0.06 0.13 -0.04 3.26 3.30 1xyxA17 HIS 140 HB3 -0.06 -0.03 0.05 -0.04 3.20 3.12 1xyxA17 HIS 140 HD2 -0.07 0.06 -0.10 -0.04 6.97 6.82 1xyxA17 HIS 140 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 1xyxA17 PHE 141 H 0.09 0.16 0.05 -0.55 8.34 8.09 1xyxA17 PHE 141 HA -0.05 0.20 0.68 -0.75 4.62 4.70 1xyxA17 PHE 141 HB2 -0.10 -0.19 0.03 -0.04 3.15 2.85 1xyxA17 PHE 141 HB3 -0.08 0.06 0.06 -0.04 3.06 3.07 1xyxA17 PHE 141 HD2 -0.13 0.02 -0.07 -0.04 7.28 7.06 1xyxA17 PHE 141 HE2 -0.24 0.06 -0.07 -0.04 7.38 7.09 1xyxA17 PHE 141 HZ -0.34 0.04 -0.01 -0.04 7.32 6.97 1xyxA17 GLY 142 H 0.16 0.02 -0.04 -0.55 8.43 8.02 1xyxA17 GLY 142 HA2 0.07 0.05 0.27 -0.51 4.01 3.89 1xyxA17 GLY 142 HA3 0.07 0.18 0.62 -0.51 4.01 4.37 1xyxA17 ASN 143 H 0.14 -0.04 -0.16 -0.55 8.53 7.92 1xyxA17 ASN 143 HA 0.10 0.26 0.82 -0.75 4.76 5.19 1xyxA17 ASN 143 HB2 -0.09 -0.04 -0.04 -0.04 2.88 2.66 1xyxA17 ASN 143 HB3 0.01 -0.21 0.02 -0.04 2.79 2.57 1xyxA17 ASN 143 HD21 0.12 0.07 -0.11 -0.04 7.03 7.06 1xyxA17 ASN 143 HD22 0.10 0.12 -0.55 -0.04 7.74 7.37 1xyxA17 ASP 144 H 0.12 0.15 0.15 -0.55 8.40 8.27 1xyxA17 ASP 144 HA 0.06 0.25 0.83 -0.75 4.63 5.02 1xyxA17 ASP 144 HB2 0.08 0.10 0.07 -0.04 2.71 2.93 1xyxA17 ASP 144 HB3 0.13 -0.05 0.19 -0.04 2.70 2.93 1xyxA17 TRP 145 H 0.29 0.17 0.14 -0.55 7.97 8.02 1xyxA17 TRP 145 HA 0.02 0.14 0.18 -0.75 4.62 4.21 1xyxA17 TRP 145 HB2 -0.02 0.09 0.09 -0.04 3.23 3.35 1xyxA17 TRP 145 HB3 -0.00 0.04 0.14 -0.04 3.23 3.36 1xyxA17 TRP 145 HD1 -0.01 -0.09 0.08 -0.04 7.22 7.17 1xyxA17 TRP 145 HE1 -0.02 0.05 -0.01 -0.04 10.20 10.18 1xyxA17 TRP 145 HE3 -0.09 -0.00 -0.09 -0.04 7.59 7.37 1xyxA17 TRP 145 HZ2 -0.04 0.03 -0.03 -0.04 7.44 7.35 1xyxA17 TRP 145 HZ3 -0.85 0.03 -0.05 -0.04 7.13 6.23 1xyxA17 TRP 145 HH2 -0.30 0.01 -0.04 -0.04 7.19 6.82 1xyxA17 GLU 146 H -0.90 0.04 -0.32 -0.55 8.60 6.87 1xyxA17 GLU 146 HA -1.52 0.11 0.39 -0.75 4.29 2.53 1xyxA17 GLU 146 HB2 -0.71 -0.08 -0.04 -0.04 2.09 1.23 1xyxA17 GLU 146 HB3 -1.60 0.08 -0.03 -0.04 1.99 0.40 1xyxA17 GLU 146 HG2 -1.58 0.05 -0.01 -0.04 2.34 0.76 1xyxA17 GLU 146 HG3 -1.02 -0.09 -0.00 -0.04 2.34 1.19 1xyxA17 ASP 147 H -0.24 0.18 -0.42 -0.55 8.40 7.37 1xyxA17 ASP 147 HA 0.09 0.07 0.45 -0.75 4.63 4.48 1xyxA17 ASP 147 HB2 0.13 -0.06 0.13 -0.04 2.71 2.86 1xyxA17 ASP 147 HB3 0.04 0.16 0.18 -0.04 2.70 3.04 1xyxA17 ARG 148 H -0.02 0.39 -0.09 -0.55 8.46 8.18 1xyxA17 ARG 148 HA 0.04 0.08 0.46 -0.75 4.34 4.17 1xyxA17 ARG 148 HB2 0.07 -0.00 0.06 -0.04 1.90 1.99 1xyxA17 ARG 148 HB3 0.11 0.05 0.09 -0.04 1.80 2.02 1xyxA17 ARG 148 HG2 0.08 0.03 -0.12 -0.04 1.67 1.62 1xyxA17 ARG 148 HG3 0.06 0.01 0.02 -0.04 1.67 1.73 1xyxA17 ARG 148 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.21 1xyxA17 ARG 148 HD3 0.12 -0.02 -0.03 -0.04 3.22 3.24 1xyxA17 TYR 149 H 0.00 0.59 -0.12 -0.55 8.29 8.21 1xyxA17 TYR 149 HA 0.01 0.03 0.37 -0.75 4.56 4.22 1xyxA17 TYR 149 HB2 0.03 -0.01 0.09 -0.04 3.06 3.14 1xyxA17 TYR 149 HB3 -0.57 0.03 0.23 -0.04 2.98 2.63 1xyxA17 TYR 149 HD2 -0.40 -0.03 -0.01 -0.04 7.15 6.68 1xyxA17 TYR 149 HE2 0.05 0.04 -0.11 -0.04 6.85 6.80 1xyxA17 TYR 150 H -0.15 0.61 -0.07 -0.55 8.29 8.13 1xyxA17 TYR 150 HA -0.41 -0.00 0.34 -0.75 4.56 3.73 1xyxA17 TYR 150 HB2 -0.20 -0.04 0.11 -0.04 3.06 2.90 1xyxA17 TYR 150 HB3 -0.09 0.11 0.20 -0.04 2.98 3.16 1xyxA17 TYR 150 HD2 0.02 0.03 -0.02 -0.04 7.15 7.15 1xyxA17 TYR 150 HE2 0.04 0.05 -0.01 -0.04 6.85 6.88 1xyxA17 ARG 151 H 0.00 0.50 -0.23 -0.55 8.46 8.18 1xyxA17 ARG 151 HA -0.32 -0.01 0.33 -0.75 4.34 3.58 1xyxA17 ARG 151 HB2 0.00 0.12 0.18 -0.04 1.90 2.17 1xyxA17 ARG 151 HB3 -0.03 -0.04 0.06 -0.04 1.80 1.75 1xyxA17 ARG 151 HG2 0.02 -0.04 0.07 -0.04 1.67 1.68 1xyxA17 ARG 151 HG3 0.14 0.08 0.10 -0.04 1.67 1.95 1xyxA17 ARG 151 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 1xyxA17 ARG 151 HD3 0.06 -0.04 -0.00 -0.04 3.22 3.20 1xyxA17 GLU 152 H -0.09 0.40 -0.45 -0.55 8.60 7.91 1xyxA17 GLU 152 HA -0.01 0.09 0.71 -0.75 4.29 4.33 1xyxA17 GLU 152 HB2 0.06 0.12 0.15 -0.04 2.09 2.38 1xyxA17 GLU 152 HB3 0.06 -0.06 0.07 -0.04 1.99 2.02 1xyxA17 GLU 152 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1xyxA17 GLU 152 HG3 0.06 -0.06 0.01 -0.04 2.34 2.30 1xyxA17 ASN 153 H -0.33 0.43 -0.10 -0.55 8.53 7.98 1xyxA17 ASN 153 HA -0.70 0.15 0.59 -0.75 4.76 4.04 1xyxA17 ASN 153 HB2 -0.38 0.13 0.03 -0.04 2.88 2.62 1xyxA17 ASN 153 HB3 -0.42 -0.07 0.06 -0.04 2.79 2.31 1xyxA17 ASN 153 HD21 0.10 0.50 0.06 -0.04 7.03 7.66 1xyxA17 ASN 153 HD22 0.16 -0.05 -0.07 -0.04 7.74 7.75 1xyxA17 MET 154 H -0.60 0.47 0.13 -0.55 8.47 7.93 1xyxA17 MET 154 HA -0.64 -0.00 0.32 -0.75 4.52 3.45 1xyxA17 MET 154 HB2 -0.31 0.00 0.01 -0.04 2.15 1.81 1xyxA17 MET 154 HB3 -1.22 0.06 0.07 -0.04 2.03 0.90 1xyxA17 MET 154 HG2 -0.31 0.07 -0.02 -0.04 2.63 2.33 1xyxA17 MET 154 HG3 -0.16 0.02 -0.17 -0.04 2.56 2.21 1xyxA17 MET 154 HE3 -0.37 0.04 0.03 -0.04 2.10 1.76 1xyxA17 TYR 155 H -0.41 0.12 -0.44 -0.55 8.29 7.01 1xyxA17 TYR 155 HA -0.05 0.09 0.30 -0.75 4.56 4.14 1xyxA17 TYR 155 HB2 -0.03 0.01 0.06 -0.04 3.06 3.06 1xyxA17 TYR 155 HB3 -0.07 -0.01 0.04 -0.04 2.98 2.89 1xyxA17 TYR 155 HD2 -0.06 0.02 -0.23 -0.04 7.15 6.84 1xyxA17 TYR 155 HE2 -0.03 0.09 0.05 -0.04 6.85 6.91 1xyxA17 ARG 156 H -0.71 0.39 -0.40 -0.55 8.46 7.19 1xyxA17 ARG 156 HA 0.13 0.05 0.46 -0.75 4.34 4.23 1xyxA17 ARG 156 HB2 -0.53 0.06 0.05 -0.04 1.90 1.44 1xyxA17 ARG 156 HB3 0.14 -0.05 0.12 -0.04 1.80 1.96 1xyxA17 ARG 156 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.63 1xyxA17 ARG 156 HG3 -1.04 0.04 0.07 -0.04 1.67 0.69 1xyxA17 ARG 156 HD2 -0.18 -0.03 0.04 -0.04 3.22 3.01 1xyxA17 ARG 156 HD3 -0.19 -0.04 0.05 -0.04 3.22 3.00 1xyxA17 TYR 157 H 0.03 0.36 -0.44 -0.55 8.29 7.69 1xyxA17 TYR 157 HA 0.20 0.10 0.69 -0.75 4.56 4.80 1xyxA17 TYR 157 HB2 -0.01 0.16 0.04 -0.04 3.06 3.22 1xyxA17 TYR 157 HB3 -0.07 -0.03 0.08 -0.04 2.98 2.92 1xyxA17 TYR 157 HD2 0.03 0.13 -0.27 -0.04 7.15 7.00 1xyxA17 TYR 157 HE2 0.01 -0.08 -0.11 -0.04 6.85 6.63 1xyxA17 PRO 158 HA 0.04 0.13 0.61 -0.51 4.44 4.71 1xyxA17 PRO 158 HB2 -0.13 -0.07 0.08 -0.04 2.28 2.13 1xyxA17 PRO 158 HB3 -0.40 0.03 0.07 -0.04 2.02 1.69 1xyxA17 PRO 158 HG2 -0.17 0.04 -0.05 -0.04 2.03 1.80 1xyxA17 PRO 158 HG3 -0.43 0.02 0.04 -0.04 2.03 1.62 1xyxA17 PRO 158 HD2 -0.14 0.03 0.15 -0.04 3.68 3.68 1xyxA17 PRO 158 HD3 -0.63 0.13 0.15 -0.04 3.65 3.26 1xyxA17 ASN 159 H 0.01 0.11 0.14 -0.55 8.53 8.24 1xyxA17 ASN 159 HA 0.01 0.19 0.68 -0.75 4.76 4.89 1xyxA17 ASN 159 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 1xyxA17 ASN 159 HB3 0.01 -0.21 0.10 -0.04 2.79 2.64 1xyxA17 ASN 159 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.95 1xyxA17 ASN 159 HD22 0.03 -0.00 -0.07 -0.04 7.74 7.66 1xyxA17 GLN 160 H -0.05 0.10 0.01 -0.55 8.47 7.98 1xyxA17 GLN 160 HA -0.04 0.22 0.63 -0.75 4.36 4.42 1xyxA17 GLN 160 HB2 -0.14 0.03 -0.15 -0.04 2.15 1.85 1xyxA17 GLN 160 HB3 -0.06 0.04 -0.38 -0.04 2.02 1.59 1xyxA17 GLN 160 HG2 -0.02 -0.07 -0.41 -0.04 2.40 1.87 1xyxA17 GLN 160 HG3 -0.02 -0.16 -0.19 -0.04 2.39 1.97 1xyxA17 GLN 160 HE21 -0.04 0.48 0.10 -0.04 6.97 7.48 1xyxA17 GLN 160 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.56 1xyxA17 VAL 161 H -0.06 0.19 0.13 -0.55 8.24 7.95 1xyxA17 VAL 161 HA -0.05 0.16 0.70 -0.75 4.13 4.18 1xyxA17 VAL 161 HB 0.02 0.05 -0.04 -0.04 2.12 2.11 1xyxA17 VAL 161 HG13 -0.06 0.04 -0.33 -0.04 0.97 0.58 1xyxA17 VAL 161 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.64 1xyxA17 TYR 162 H 0.20 0.20 0.16 -0.55 8.29 8.30 1xyxA17 TYR 162 HA 0.15 0.32 0.85 -0.75 4.56 5.12 1xyxA17 TYR 162 HB2 -0.11 -0.04 0.08 -0.04 3.06 2.96 1xyxA17 TYR 162 HB3 -0.07 0.03 -0.09 -0.04 2.98 2.82 1xyxA17 TYR 162 HD2 0.01 0.02 -0.10 -0.04 7.15 7.03 1xyxA17 TYR 162 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 1xyxA17 TYR 163 H 0.17 0.74 0.28 -0.55 8.29 8.94 1xyxA17 TYR 163 HA 0.40 0.16 0.86 -0.75 4.56 5.22 1xyxA17 TYR 163 HB2 0.43 -0.02 0.08 -0.04 3.06 3.51 1xyxA17 TYR 163 HB3 0.37 0.04 -0.36 -0.04 2.98 2.99 1xyxA17 TYR 163 HD2 0.04 0.10 -0.34 -0.04 7.15 6.90 1xyxA17 TYR 163 HE2 -0.02 -0.06 -0.12 -0.04 6.85 6.62 1xyxA17 ARG 164 H 0.48 0.30 0.19 -0.55 8.46 8.87 1xyxA17 ARG 164 HA -0.00 0.12 0.76 -0.75 4.34 4.47 1xyxA17 ARG 164 HB2 0.11 -0.01 0.04 -0.04 1.90 1.99 1xyxA17 ARG 164 HB3 0.00 0.09 0.06 -0.04 1.80 1.92 1xyxA17 ARG 164 HG2 -0.07 0.03 -0.03 -0.04 1.67 1.57 1xyxA17 ARG 164 HG3 -0.00 0.02 -0.27 -0.04 1.67 1.38 1xyxA17 ARG 164 HD2 0.15 0.01 -0.11 -0.04 3.22 3.23 1xyxA17 ARG 164 HD3 0.34 -0.06 -0.05 -0.04 3.22 3.40 1xyxA17 PRO 165 HA -0.01 0.07 0.40 -0.51 4.44 4.38 1xyxA17 PRO 165 HB2 -0.09 -0.04 -0.06 -0.04 2.28 2.05 1xyxA17 PRO 165 HB3 -0.05 0.05 0.07 -0.04 2.02 2.06 1xyxA17 PRO 165 HG2 -0.06 0.05 -0.07 -0.04 2.03 1.91 1xyxA17 PRO 165 HG3 -0.05 0.07 0.03 -0.04 2.03 2.04 1xyxA17 PRO 165 HD2 -0.05 0.13 0.19 -0.04 3.68 3.91 1xyxA17 PRO 165 HD3 -0.07 0.14 0.15 -0.04 3.65 3.83 1xyxA17 VAL 166 H -0.18 0.08 0.07 -0.55 8.24 7.66 1xyxA17 VAL 166 HA -0.41 0.11 0.52 -0.75 4.13 3.60 1xyxA17 VAL 166 HB -0.19 0.04 -0.05 -0.04 2.12 1.88 1xyxA17 VAL 166 HG13 -0.32 -0.00 -0.01 -0.04 0.97 0.59 1xyxA17 VAL 166 HG23 -0.39 -0.01 0.03 -0.04 0.95 0.54 1xyxA17 ASP 167 H -0.44 0.04 -0.03 -0.55 8.40 7.42 1xyxA17 ASP 167 HA -0.42 0.04 0.30 -0.75 4.63 3.80 1xyxA17 ASP 167 HB2 -0.10 -0.03 -0.07 -0.04 2.71 2.47 1xyxA17 ASP 167 HB3 -0.06 0.08 0.04 -0.04 2.70 2.72 1xyxA17 GLN 168 H -0.01 0.25 0.10 -0.55 8.47 8.26 1xyxA17 GLN 168 HA -0.01 0.02 0.62 -0.75 4.36 4.24 1xyxA17 GLN 168 HB2 0.04 0.01 -0.15 -0.04 2.15 2.00 1xyxA17 GLN 168 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 1xyxA17 GLN 168 HG2 -0.03 0.04 -0.08 -0.04 2.40 2.28 1xyxA17 GLN 168 HG3 -0.03 -0.03 0.00 -0.04 2.39 2.29 1xyxA17 GLN 168 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 1xyxA17 GLN 168 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1xyxA17 TYR 169 H -0.02 0.03 -0.10 -0.55 8.29 7.65 1xyxA17 TYR 169 HA -0.03 0.19 0.60 -0.75 4.56 4.57 1xyxA17 TYR 169 HB2 -0.03 0.05 0.07 -0.04 3.06 3.10 1xyxA17 TYR 169 HB3 -0.10 0.30 0.08 -0.04 2.98 3.21 1xyxA17 TYR 169 HD2 -0.08 0.23 -0.19 -0.04 7.15 7.07 1xyxA17 TYR 169 HE2 -0.05 -0.05 -0.19 -0.04 6.85 6.52 1xyxA17 SER 170 H -0.57 0.06 -0.03 -0.55 8.46 7.38 1xyxA17 SER 170 HA -0.24 -0.05 0.34 -0.75 4.49 3.79 1xyxA17 SER 170 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.87 1xyxA17 SER 170 HB3 -0.05 0.21 0.39 -0.04 3.93 4.43 1xyxA17 ASN 171 H -0.13 0.16 0.11 -0.55 8.53 8.12 1xyxA17 ASN 171 HA 0.03 0.01 0.42 -0.75 4.76 4.48 1xyxA17 ASN 171 HB2 0.04 0.08 -0.02 -0.04 2.88 2.94 1xyxA17 ASN 171 HB3 0.04 -0.06 0.04 -0.04 2.79 2.77 1xyxA17 ASN 171 HD21 0.00 0.05 -0.20 -0.04 7.03 6.84 1xyxA17 ASN 171 HD22 -0.01 0.09 -0.02 -0.04 7.74 7.75 1xyxA17 GLN 172 H 0.17 0.18 0.14 -0.55 8.47 8.40 1xyxA17 GLN 172 HA 0.10 0.12 0.20 -0.75 4.36 4.03 1xyxA17 GLN 172 HB2 -0.27 0.06 0.07 -0.04 2.15 1.97 1xyxA17 GLN 172 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 1xyxA17 GLN 172 HG2 0.17 -0.00 0.12 -0.04 2.40 2.65 1xyxA17 GLN 172 HG3 0.10 -0.06 0.06 -0.04 2.39 2.45 1xyxA17 GLN 172 HE21 0.13 -0.03 -0.04 -0.04 6.97 6.99 1xyxA17 GLN 172 HE22 0.23 0.05 -0.01 -0.04 7.69 7.93 1xyxA17 ASN 173 H 0.06 0.07 -0.15 -0.55 8.53 7.97 1xyxA17 ASN 173 HA 0.02 0.09 0.48 -0.75 4.76 4.60 1xyxA17 ASN 173 HB2 0.04 -0.00 0.11 -0.04 2.88 2.98 1xyxA17 ASN 173 HB3 0.03 0.03 0.03 -0.04 2.79 2.84 1xyxA17 ASN 173 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.97 1xyxA17 ASN 173 HD22 0.04 0.04 0.02 -0.04 7.74 7.80 1xyxA17 ASN 174 H 0.05 0.10 -0.14 -0.55 8.53 7.99 1xyxA17 ASN 174 HA -0.02 0.03 0.44 -0.75 4.76 4.45 1xyxA17 ASN 174 HB2 0.06 0.21 0.10 -0.04 2.88 3.21 1xyxA17 ASN 174 HB3 0.01 0.03 -0.03 -0.04 2.79 2.76 1xyxA17 ASN 174 HD21 0.01 0.05 -0.05 -0.04 7.03 7.01 1xyxA17 ASN 174 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1xyxA17 PHE 175 H 0.15 0.40 -0.18 -0.55 8.34 8.16 1xyxA17 PHE 175 HA 0.01 0.07 0.59 -0.75 4.62 4.54 1xyxA17 PHE 175 HB2 -0.02 0.05 0.06 -0.04 3.15 3.20 1xyxA17 PHE 175 HB3 -0.16 0.01 0.13 -0.04 3.06 2.99 1xyxA17 PHE 175 HD2 -0.24 0.02 0.01 -0.04 7.28 7.03 1xyxA17 PHE 175 HE2 -0.01 -0.05 0.00 -0.04 7.38 7.28 1xyxA17 PHE 175 HZ -0.02 0.02 -0.06 -0.04 7.32 7.21 1xyxA17 VAL 176 H -0.10 0.70 0.05 -0.55 8.24 8.33 1xyxA17 VAL 176 HA -0.59 0.01 0.32 -0.75 4.13 3.12 1xyxA17 VAL 176 HB -0.06 0.06 0.26 -0.04 2.12 2.34 1xyxA17 VAL 176 HG13 -0.08 -0.00 -0.04 -0.04 0.97 0.80 1xyxA17 VAL 176 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 1xyxA17 HIS 177 H -0.02 0.60 -0.09 -0.55 8.41 8.35 1xyxA17 HIS 177 HA -0.12 -0.01 0.32 -0.75 4.63 4.06 1xyxA17 HIS 177 HB2 -0.07 0.06 0.13 -0.04 3.26 3.34 1xyxA17 HIS 177 HB3 -0.08 0.13 0.09 -0.04 3.20 3.30 1xyxA17 HIS 177 HD2 -0.06 -0.01 -0.23 -0.04 6.97 6.62 1xyxA17 HIS 177 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 1xyxA17 ASP 178 H -0.10 0.39 -0.35 -0.55 8.40 7.79 1xyxA17 ASP 178 HA 0.03 -0.00 0.43 -0.75 4.63 4.33 1xyxA17 ASP 178 HB2 -0.03 0.16 0.22 -0.04 2.71 3.01 1xyxA17 ASP 178 HB3 -0.08 0.08 0.22 -0.04 2.70 2.87 1xyxA17 CYS 179 H -0.45 0.66 0.02 -0.55 8.50 8.18 1xyxA17 CYS 179 HA -0.04 0.09 0.57 -0.75 4.58 4.44 1xyxA17 CYS 179 HB2 -0.39 -0.08 0.14 -0.04 2.97 2.60 1xyxA17 CYS 179 HB3 -0.60 0.10 0.16 -0.04 2.97 2.58 1xyxA17 VAL 180 H -0.20 0.70 -0.11 -0.55 8.24 8.08 1xyxA17 VAL 180 HA -0.12 -0.02 0.40 -0.75 4.13 3.64 1xyxA17 VAL 180 HB -0.19 0.12 0.16 -0.04 2.12 2.17 1xyxA17 VAL 180 HG13 -0.19 -0.02 -0.10 -0.04 0.97 0.62 1xyxA17 VAL 180 HG23 -0.15 -0.02 -0.19 -0.04 0.95 0.55 1xyxA17 ASN 181 H -0.08 0.56 -0.18 -0.55 8.53 8.28 1xyxA17 ASN 181 HA -0.07 -0.04 0.25 -0.75 4.76 4.15 1xyxA17 ASN 181 HB2 0.04 0.02 0.13 -0.04 2.88 3.02 1xyxA17 ASN 181 HB3 0.01 0.13 0.19 -0.04 2.79 3.07 1xyxA17 ASN 181 HD21 0.00 0.05 -0.07 -0.04 7.03 6.98 1xyxA17 ASN 181 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.62 1xyxA17 ILE 182 H -0.08 0.59 -0.09 -0.55 8.25 8.12 1xyxA17 ILE 182 HA -0.14 0.00 0.54 -0.75 4.18 3.83 1xyxA17 ILE 182 HB -0.17 0.15 0.23 -0.04 1.89 2.07 1xyxA17 ILE 182 HG12 -0.05 0.14 0.11 -0.04 1.49 1.65 1xyxA17 ILE 182 HG13 -0.09 -0.04 -0.01 -0.04 1.21 1.03 1xyxA17 ILE 182 HG23 -0.80 -0.02 -0.05 -0.04 0.93 0.02 1xyxA17 ILE 182 HD13 -0.08 -0.02 0.01 -0.04 0.88 0.75 1xyxA17 THR 183 H -0.06 0.73 -0.03 -0.55 8.28 8.37 1xyxA17 THR 183 HA 0.09 -0.00 0.50 -0.75 4.39 4.23 1xyxA17 THR 183 HB -0.04 0.09 0.19 -0.04 4.32 4.52 1xyxA17 THR 183 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.18 1xyxA17 ILE 184 H -0.07 0.70 -0.06 -0.55 8.25 8.27 1xyxA17 ILE 184 HA -0.08 -0.02 0.40 -0.75 4.18 3.72 1xyxA17 ILE 184 HB -0.08 0.14 0.14 -0.04 1.89 2.05 1xyxA17 ILE 184 HG12 -0.18 -0.07 -0.04 -0.04 1.49 1.16 1xyxA17 ILE 184 HG13 -0.14 0.07 0.01 -0.04 1.21 1.11 1xyxA17 ILE 184 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1xyxA17 ILE 184 HD13 -0.15 -0.02 -0.18 -0.04 0.88 0.49 1xyxA17 LYS 185 H -0.04 0.80 -0.04 -0.55 8.42 8.58 1xyxA17 LYS 185 HA 0.01 -0.03 0.33 -0.75 4.32 3.87 1xyxA17 LYS 185 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.88 1xyxA17 LYS 185 HB3 -0.07 0.12 0.30 -0.04 1.79 2.10 1xyxA17 LYS 185 HG2 -0.03 -0.07 -0.16 -0.04 1.46 1.16 1xyxA17 LYS 185 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.35 1xyxA17 LYS 185 HD2 -0.14 0.05 0.12 -0.04 1.69 1.69 1xyxA17 LYS 185 HD3 -0.09 -0.03 -0.06 -0.04 1.68 1.45 1xyxA17 LYS 185 HE2 -0.09 0.05 0.03 -0.04 2.99 2.94 1xyxA17 LYS 185 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.87 1xyxA17 GLN 186 H -0.06 0.76 -0.03 -0.55 8.47 8.59 1xyxA17 GLN 186 HA -0.02 -0.12 0.42 -0.75 4.36 3.89 1xyxA17 GLN 186 HB2 -0.09 0.16 0.24 -0.04 2.15 2.42 1xyxA17 GLN 186 HB3 0.07 -0.02 0.03 -0.04 2.02 2.07 1xyxA17 GLN 186 HG2 -0.51 -0.01 0.04 -0.04 2.40 1.87 1xyxA17 GLN 186 HG3 -0.12 -0.03 0.08 -0.04 2.39 2.27 1xyxA17 GLN 186 HE21 -0.09 -0.02 0.06 -0.04 6.97 6.87 1xyxA17 GLN 186 HE22 -0.12 0.03 0.05 -0.04 7.69 7.61 1xyxA17 HIS 187 H 0.18 0.71 -0.05 -0.55 8.41 8.70 1xyxA17 HIS 187 HA 0.15 -0.00 0.35 -0.75 4.63 4.37 1xyxA17 HIS 187 HB2 0.03 0.13 0.16 -0.04 3.26 3.55 1xyxA17 HIS 187 HB3 0.13 -0.03 0.05 -0.04 3.20 3.31 1xyxA17 HIS 187 HD2 0.13 -0.04 -0.09 -0.04 6.97 6.92 1xyxA17 HIS 187 HE1 0.19 0.09 -0.36 -0.04 7.75 7.63 1xyxA17 THR 188 H 0.16 0.58 -0.32 -0.55 8.28 8.15 1xyxA17 THR 188 HA 0.25 0.07 0.68 -0.75 4.39 4.64 1xyxA17 THR 188 HB 0.09 0.06 0.03 -0.04 4.32 4.46 1xyxA17 THR 188 HG23 0.14 -0.05 0.09 -0.04 1.22 1.36 1xyxA17 VAL 189 H 0.07 0.41 -0.12 -0.55 8.24 8.04 1xyxA17 VAL 189 HA 0.01 0.09 0.84 -0.75 4.13 4.32 1xyxA17 VAL 189 HB 0.00 0.01 0.06 -0.04 2.12 2.15 1xyxA17 VAL 189 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 1xyxA17 VAL 189 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.78 1xyxA17 THR 190 H 0.02 0.35 0.35 -0.55 8.28 8.45 1xyxA17 THR 190 HA 0.00 0.04 0.38 -0.75 4.39 4.06 1xyxA17 THR 190 HB 0.01 -0.03 0.27 -0.04 4.32 4.54 1xyxA17 THR 190 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.12 1xyxA17 THR 191 H 0.00 0.13 -0.44 -0.55 8.28 7.42 1xyxA17 THR 191 HA -0.05 0.14 0.87 -0.75 4.39 4.60 1xyxA17 THR 191 HB -0.14 0.20 0.10 -0.04 4.32 4.44 1xyxA17 THR 191 HG23 -0.13 -0.03 0.07 -0.04 1.22 1.10 1xyxA17 THR 192 H -0.02 0.07 -0.19 -0.55 8.28 7.59 1xyxA17 THR 192 HA -0.07 -0.04 0.24 -0.75 4.39 3.76 1xyxA17 THR 192 HB -0.00 0.07 -0.12 -0.04 4.32 4.23 1xyxA17 THR 192 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 1xyxA17 THR 193 H -0.02 0.69 -0.04 -0.55 8.28 8.37 1xyxA17 THR 193 HA -0.01 0.02 0.38 -0.75 4.39 4.03 1xyxA17 THR 193 HB -0.01 0.03 0.03 -0.04 4.32 4.34 1xyxA17 THR 193 HG23 -0.01 -0.03 -0.24 -0.04 1.22 0.90 1xyxA17 LYS 194 H -0.03 0.07 -0.92 -0.55 8.42 6.98 1xyxA17 LYS 194 HA -0.02 0.13 0.73 -0.75 4.32 4.41 1xyxA17 LYS 194 HB2 -0.03 -0.01 0.15 -0.04 1.87 1.93 1xyxA17 LYS 194 HB3 -0.02 -0.05 0.08 -0.04 1.79 1.77 1xyxA17 LYS 194 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.32 1xyxA17 LYS 194 HG3 -0.01 -0.05 -0.56 -0.04 1.46 0.80 1xyxA17 LYS 194 HD2 -0.02 -0.04 -0.16 -0.04 1.69 1.43 1xyxA17 LYS 194 HD3 -0.03 -0.05 0.12 -0.04 1.68 1.68 1xyxA17 LYS 194 HE2 -0.00 -0.10 0.03 -0.04 2.99 2.87 1xyxA17 LYS 194 HE3 -0.00 0.03 0.06 -0.04 2.99 3.03 1xyxA17 GLY 195 H -0.05 0.21 0.30 -0.55 8.43 8.35 1xyxA17 GLY 195 HA2 -0.04 0.10 0.28 -0.51 4.01 3.84 1xyxA17 GLY 195 HA3 -0.04 0.05 0.55 -0.51 4.01 4.06 1xyxA17 GLU 196 H -0.09 0.43 0.17 -0.55 8.60 8.56 1xyxA17 GLU 196 HA -0.16 0.08 0.72 -0.75 4.29 4.17 1xyxA17 GLU 196 HB2 -0.11 -0.02 0.06 -0.04 2.09 1.98 1xyxA17 GLU 196 HB3 -0.15 -0.02 0.10 -0.04 1.99 1.88 1xyxA17 GLU 196 HG2 -0.37 0.03 -0.15 -0.04 2.34 1.81 1xyxA17 GLU 196 HG3 -0.36 0.08 -0.03 -0.04 2.34 2.00 1xyxA17 ASN 197 H -0.26 0.21 0.24 -0.55 8.53 8.17 1xyxA17 ASN 197 HA -0.70 0.21 0.54 -0.75 4.76 4.05 1xyxA17 ASN 197 HB2 -0.12 0.05 -0.10 -0.04 2.88 2.67 1xyxA17 ASN 197 HB3 -0.10 -0.01 0.08 -0.04 2.79 2.72 1xyxA17 ASN 197 HD21 -0.06 0.14 0.17 -0.04 7.03 7.24 1xyxA17 ASN 197 HD22 0.09 -0.00 0.15 -0.04 7.74 7.94 1xyxA17 PHE 198 H 0.01 0.28 0.22 -0.55 8.34 8.30 1xyxA17 PHE 198 HA 0.09 0.16 0.76 -0.75 4.62 4.87 1xyxA17 PHE 198 HB2 0.08 -0.03 -0.10 -0.04 3.15 3.05 1xyxA17 PHE 198 HB3 0.16 -0.06 0.08 -0.04 3.06 3.19 1xyxA17 PHE 198 HD2 0.14 -0.04 -0.07 -0.04 7.28 7.27 1xyxA17 PHE 198 HE2 0.14 0.20 -0.17 -0.04 7.38 7.51 1xyxA17 PHE 198 HZ 0.03 0.10 -0.05 -0.04 7.32 7.36 1xyxA17 THR 199 H 0.25 0.12 0.18 -0.55 8.28 8.29 1xyxA17 THR 199 HA 0.12 0.26 0.70 -0.75 4.39 4.71 1xyxA17 THR 199 HB 0.12 -0.05 0.14 -0.04 4.32 4.49 1xyxA17 THR 199 HG23 0.09 0.06 0.02 -0.04 1.22 1.35 1xyxA17 GLU 200 H 0.09 0.25 0.19 -0.55 8.60 8.58 1xyxA17 GLU 200 HA 0.08 0.12 0.36 -0.75 4.29 4.10 1xyxA17 GLU 200 HB2 0.06 0.09 0.17 -0.04 2.09 2.37 1xyxA17 GLU 200 HB3 0.08 -0.03 0.13 -0.04 1.99 2.13 1xyxA17 GLU 200 HG2 0.07 -0.02 -0.11 -0.04 2.34 2.24 1xyxA17 GLU 200 HG3 0.05 0.03 0.07 -0.04 2.34 2.45 1xyxA17 THR 201 H 0.14 0.09 -0.22 -0.55 8.28 7.74 1xyxA17 THR 201 HA 0.18 0.11 0.37 -0.75 4.39 4.30 1xyxA17 THR 201 HB 0.32 0.05 -0.07 -0.04 4.32 4.58 1xyxA17 THR 201 HG23 0.37 0.02 0.01 -0.04 1.22 1.58 1xyxA17 ASP 202 H 0.22 0.26 -0.25 -0.55 8.40 8.08 1xyxA17 ASP 202 HA 0.16 0.11 0.59 -0.75 4.63 4.73 1xyxA17 ASP 202 HB2 0.29 0.07 0.15 -0.04 2.71 3.17 1xyxA17 ASP 202 HB3 0.36 0.11 0.01 -0.04 2.70 3.14 1xyxA17 VAL 203 H 0.10 0.62 -0.06 -0.55 8.24 8.35 1xyxA17 VAL 203 HA -0.16 0.04 0.25 -0.75 4.13 3.51 1xyxA17 VAL 203 HB 0.05 0.03 0.13 -0.04 2.12 2.29 1xyxA17 VAL 203 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 1xyxA17 VAL 203 HG23 0.12 0.03 -0.16 -0.04 0.95 0.90 1xyxA17 LYS 204 H 0.04 0.57 -0.13 -0.55 8.42 8.35 1xyxA17 LYS 204 HA -0.02 0.05 0.43 -0.75 4.32 4.03 1xyxA17 LYS 204 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1xyxA17 LYS 204 HB3 0.05 0.06 0.11 -0.04 1.79 1.96 1xyxA17 LYS 204 HG2 0.08 0.14 0.01 -0.04 1.46 1.65 1xyxA17 LYS 204 HG3 0.08 -0.03 -0.25 -0.04 1.46 1.22 1xyxA17 LYS 204 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.71 1xyxA17 LYS 204 HD3 0.11 -0.03 -0.01 -0.04 1.68 1.71 1xyxA17 LYS 204 HE2 0.15 -0.04 -0.01 -0.04 2.99 3.05 1xyxA17 LYS 204 HE3 0.03 0.07 0.01 -0.04 2.99 3.06 1xyxA17 MET 205 H -0.01 0.39 -0.49 -0.55 8.47 7.81 1xyxA17 MET 205 HA 0.17 0.02 0.53 -0.75 4.52 4.48 1xyxA17 MET 205 HB2 0.07 0.10 0.03 -0.04 2.15 2.31 1xyxA17 MET 205 HB3 0.16 -0.08 0.09 -0.04 2.03 2.17 1xyxA17 MET 205 HG2 -0.05 -0.08 0.08 -0.04 2.63 2.54 1xyxA17 MET 205 HG3 0.00 0.11 0.30 -0.04 2.56 2.93 1xyxA17 MET 205 HE3 -0.76 0.02 0.04 -0.04 2.10 1.36 1xyxA17 MET 206 H -0.27 0.47 -0.14 -0.55 8.47 7.98 1xyxA17 MET 206 HA -0.43 0.00 0.55 -0.75 4.52 3.89 1xyxA17 MET 206 HB2 -0.34 0.16 0.14 -0.04 2.15 2.07 1xyxA17 MET 206 HB3 -0.34 -0.03 -0.02 -0.04 2.03 1.60 1xyxA17 MET 206 HG2 -0.68 0.05 -0.02 -0.04 2.63 1.94 1xyxA17 MET 206 HG3 -0.98 -0.02 0.01 -0.04 2.56 1.53 1xyxA17 MET 206 HE3 -0.82 -0.01 -0.14 -0.04 2.10 1.09 1xyxA17 GLU 207 H -0.15 0.46 -0.13 -0.55 8.60 8.23 1xyxA17 GLU 207 HA -0.16 0.00 0.40 -0.75 4.29 3.78 1xyxA17 GLU 207 HB2 -0.09 0.09 0.14 -0.04 2.09 2.20 1xyxA17 GLU 207 HB3 -0.11 -0.02 0.01 -0.04 1.99 1.83 1xyxA17 GLU 207 HG2 -0.16 -0.02 0.03 -0.04 2.34 2.14 1xyxA17 GLU 207 HG3 -0.11 0.02 0.01 -0.04 2.34 2.22 1xyxA17 ARG 208 H -0.12 0.26 -0.60 -0.55 8.46 7.44 1xyxA17 ARG 208 HA -0.20 0.06 0.68 -0.75 4.34 4.13 1xyxA17 ARG 208 HB2 -0.18 0.14 0.22 -0.04 1.90 2.04 1xyxA17 ARG 208 HB3 -0.48 -0.09 -0.01 -0.04 1.80 1.17 1xyxA17 ARG 208 HG2 -0.14 0.01 -0.04 -0.04 1.67 1.47 1xyxA17 ARG 208 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.58 1xyxA17 ARG 208 HD2 -0.48 -0.03 -0.04 -0.04 3.22 2.62 1xyxA17 ARG 208 HD3 -0.77 -0.08 -0.09 -0.04 3.22 2.23 1xyxA17 VAL 209 H -0.19 0.69 0.17 -0.55 8.24 8.36 1xyxA17 VAL 209 HA -0.19 -0.04 0.41 -0.75 4.13 3.56 1xyxA17 VAL 209 HB -0.05 0.05 -0.06 -0.04 2.12 2.02 1xyxA17 VAL 209 HG13 -0.17 -0.01 0.01 -0.04 0.97 0.76 1xyxA17 VAL 209 HG23 -0.06 0.05 0.02 -0.04 0.95 0.92 1xyxA17 VAL 210 H -0.18 0.74 -0.02 -0.55 8.24 8.23 1xyxA17 VAL 210 HA -0.11 0.07 0.42 -0.75 4.13 3.74 1xyxA17 VAL 210 HB -0.16 0.06 0.03 -0.04 2.12 2.00 1xyxA17 VAL 210 HG13 -0.11 0.01 0.02 -0.04 0.97 0.85 1xyxA17 VAL 210 HG23 -0.21 -0.00 0.01 -0.04 0.95 0.71 1xyxA17 GLU 211 H -0.14 0.29 -0.44 -0.55 8.60 7.76 1xyxA17 GLU 211 HA -0.11 -0.01 0.42 -0.75 4.29 3.84 1xyxA17 GLU 211 HB2 -0.13 0.14 0.18 -0.04 2.09 2.24 1xyxA17 GLU 211 HB3 -0.13 0.12 0.22 -0.04 1.99 2.16 1xyxA17 GLU 211 HG2 -0.07 -0.05 -0.09 -0.04 2.34 2.09 1xyxA17 GLU 211 HG3 -0.09 -0.08 0.02 -0.04 2.34 2.15 1xyxA17 GLN 212 H -0.13 0.68 0.05 -0.55 8.47 8.52 1xyxA17 GLN 212 HA -0.07 -0.03 0.34 -0.75 4.36 3.84 1xyxA17 GLN 212 HB2 -0.15 0.09 0.15 -0.04 2.15 2.20 1xyxA17 GLN 212 HB3 -0.11 -0.06 -0.04 -0.04 2.02 1.76 1xyxA17 GLN 212 HG2 -0.13 -0.03 0.05 -0.04 2.40 2.25 1xyxA17 GLN 212 HG3 -0.21 -0.01 -0.05 -0.04 2.39 2.08 1xyxA17 GLN 212 HE21 -0.16 -0.04 0.01 -0.04 6.97 6.73 1xyxA17 GLN 212 HE22 -0.08 0.04 0.02 -0.04 7.69 7.63 1xyxA17 MET 213 H -0.09 0.68 -0.02 -0.55 8.47 8.50 1xyxA17 MET 213 HA -0.05 -0.01 0.55 -0.75 4.52 4.26 1xyxA17 MET 213 HB2 -0.06 0.12 0.03 -0.04 2.15 2.19 1xyxA17 MET 213 HB3 -0.05 -0.05 -0.12 -0.04 2.03 1.77 1xyxA17 MET 213 HG2 -0.04 -0.07 0.04 -0.04 2.63 2.52 1xyxA17 MET 213 HG3 -0.05 0.08 0.04 -0.04 2.56 2.59 1xyxA17 MET 213 HE3 -0.04 -0.02 -0.31 -0.04 2.10 1.69 1xyxA17 CYS 214 H -0.06 0.60 -0.28 -0.55 8.50 8.21 1xyxA17 CYS 214 HA -0.05 -0.05 0.34 -0.75 4.58 4.07 1xyxA17 CYS 214 HB2 -0.07 0.02 0.06 -0.04 2.97 2.94 1xyxA17 CYS 214 HB3 -0.07 0.15 0.25 -0.04 2.97 3.27 1xyxA17 VAL 215 H -0.01 0.77 -0.10 -0.55 8.24 8.34 1xyxA17 VAL 215 HA 0.17 -0.05 0.40 -0.75 4.13 3.90 1xyxA17 VAL 215 HB -0.01 0.20 0.21 -0.04 2.12 2.49 1xyxA17 VAL 215 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 1xyxA17 VAL 215 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 1xyxA17 THR 216 H -0.02 0.60 -0.04 -0.55 8.28 8.28 1xyxA17 THR 216 HA -0.04 -0.03 0.35 -0.75 4.39 3.92 1xyxA17 THR 216 HB -0.04 0.15 0.18 -0.04 4.32 4.57 1xyxA17 THR 216 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 1xyxA17 GLN 217 H -0.06 0.66 -0.16 -0.55 8.47 8.37 1xyxA17 GLN 217 HA -0.11 -0.00 0.40 -0.75 4.36 3.90 1xyxA17 GLN 217 HB2 -0.12 0.10 0.09 -0.04 2.15 2.18 1xyxA17 GLN 217 HB3 -0.28 0.07 0.04 -0.04 2.02 1.81 1xyxA17 GLN 217 HG2 -0.19 -0.04 -0.02 -0.04 2.40 2.10 1xyxA17 GLN 217 HG3 -0.61 -0.02 -0.08 -0.04 2.39 1.64 1xyxA17 GLN 217 HE21 0.01 0.05 0.10 -0.04 6.97 7.08 1xyxA17 GLN 217 HE22 0.02 0.01 0.09 -0.04 7.69 7.76 1xyxA17 TYR 218 H 0.02 0.64 -0.21 -0.55 8.29 8.19 1xyxA17 TYR 218 HA -0.29 0.02 0.63 -0.75 4.56 4.17 1xyxA17 TYR 218 HB2 -0.04 -0.01 0.10 -0.04 3.06 3.07 1xyxA17 TYR 218 HB3 0.01 0.22 0.25 -0.04 2.98 3.41 1xyxA17 TYR 218 HD2 -0.22 0.05 0.05 -0.04 7.15 6.98 1xyxA17 TYR 218 HE2 -0.14 -0.02 -0.02 -0.04 6.85 6.64 1xyxA17 GLN 219 H -0.16 0.77 0.08 -0.55 8.47 8.61 1xyxA17 GLN 219 HA -0.64 -0.08 0.26 -0.75 4.36 3.15 1xyxA17 GLN 219 HB2 -0.12 0.10 0.14 -0.04 2.15 2.23 1xyxA17 GLN 219 HB3 -0.16 -0.04 0.09 -0.04 2.02 1.87 1xyxA17 GLN 219 HG2 -0.41 -0.10 0.03 -0.04 2.40 1.88 1xyxA17 GLN 219 HG3 -0.03 0.21 0.10 -0.04 2.39 2.63 1xyxA17 GLN 219 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.89 1xyxA17 GLN 219 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1xyxA17 LYS 220 H -0.14 0.63 -0.24 -0.55 8.42 8.12 1xyxA17 LYS 220 HA -0.06 0.01 0.47 -0.75 4.32 3.99 1xyxA17 LYS 220 HB2 -0.08 0.16 0.13 -0.04 1.87 2.04 1xyxA17 LYS 220 HB3 -0.03 -0.04 -0.04 -0.04 1.79 1.64 1xyxA17 LYS 220 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.37 1xyxA17 LYS 220 HG3 -0.06 0.11 0.03 -0.04 1.46 1.50 1xyxA17 LYS 220 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.51 1xyxA17 LYS 220 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1xyxA17 LYS 220 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1xyxA17 LYS 220 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.81 1xyxA17 GLU 221 H -0.13 0.48 -0.17 -0.55 8.60 8.24 1xyxA17 GLU 221 HA -0.01 0.06 0.54 -0.75 4.29 4.13 1xyxA17 GLU 221 HB2 -0.08 0.14 0.22 -0.04 2.09 2.34 1xyxA17 GLU 221 HB3 -0.02 -0.13 0.09 -0.04 1.99 1.89 1xyxA17 GLU 221 HG2 -0.01 0.19 0.10 -0.04 2.34 2.57 1xyxA17 GLU 221 HG3 0.15 -0.03 0.03 -0.04 2.34 2.45 1xyxA17 SER 222 H -0.26 0.70 0.09 -0.55 8.46 8.45 1xyxA17 SER 222 HA -0.01 -0.00 0.53 -0.75 4.49 4.25 1xyxA17 SER 222 HB2 0.15 -0.02 0.05 -0.04 3.95 4.08 1xyxA17 SER 222 HB3 -0.34 -0.01 0.06 -0.04 3.93 3.59 1xyxA17 GLN 223 H -0.04 0.58 -0.22 -0.55 8.47 8.24 1xyxA17 GLN 223 HA 0.16 -0.01 0.44 -0.75 4.36 4.20 1xyxA17 GLN 223 HB2 -0.02 0.03 0.14 -0.04 2.15 2.26 1xyxA17 GLN 223 HB3 -0.01 0.18 0.15 -0.04 2.02 2.30 1xyxA17 GLN 223 HG2 0.02 -0.01 -0.19 -0.04 2.40 2.19 1xyxA17 GLN 223 HG3 0.02 -0.06 0.05 -0.04 2.39 2.35 1xyxA17 GLN 223 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1xyxA17 GLN 223 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.62 1xyxA17 ALA 224 H 0.03 0.33 -0.29 -0.55 8.40 7.92 1xyxA17 ALA 224 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 1xyxA17 ALA 224 HB3 0.04 0.05 0.14 -0.04 1.41 1.59 1xyxA17 TYR 225 H 0.14 0.52 -0.17 -0.55 8.29 8.23 1xyxA17 TYR 225 HA -0.04 0.04 0.56 -0.75 4.56 4.37 1xyxA17 TYR 225 HB2 -0.06 -0.01 0.16 -0.04 3.06 3.11 1xyxA17 TYR 225 HB3 -0.18 0.08 0.19 -0.04 2.98 3.04 1xyxA17 TYR 225 HD2 -0.15 -0.01 0.02 -0.04 7.15 6.97 1xyxA17 TYR 225 HE2 -0.05 -0.02 0.03 -0.04 6.85 6.76 1xyxA17 TYR 226 H 0.14 0.69 0.06 -0.55 8.29 8.62 1xyxA17 TYR 226 HA -0.06 0.01 0.44 -0.75 4.56 4.20 1xyxA17 TYR 226 HB2 0.01 0.08 0.16 -0.04 3.06 3.27 1xyxA17 TYR 226 HB3 -0.01 -0.03 -0.05 -0.04 2.98 2.86 1xyxA17 TYR 226 HD2 0.01 0.02 -0.17 -0.04 7.15 6.96 1xyxA17 TYR 226 HE2 0.06 -0.05 -0.02 -0.04 6.85 6.79 1xyxA17 ASP 227 H 0.11 0.62 -0.21 -0.55 8.40 8.37 1xyxA17 ASP 227 HA 0.04 0.03 0.42 -0.75 4.63 4.36 1xyxA17 ASP 227 HB2 0.04 0.20 0.11 -0.04 2.71 3.01 1xyxA17 ASP 227 HB3 0.02 -0.40 -0.06 -0.04 2.70 2.21 1xyxA17 GLY 228 H -0.00 0.38 -0.27 -0.55 8.43 7.99 1xyxA17 GLY 228 HA2 -0.04 0.07 0.39 -0.51 4.01 3.92 1xyxA17 GLY 228 HA3 -0.05 0.09 0.36 -0.51 4.01 3.90 1xyxA17 ARG 229 H -0.00 0.71 -0.25 -0.55 8.46 8.36 1xyxA17 ARG 229 HA -0.00 0.15 0.58 -0.75 4.34 4.31 1xyxA17 ARG 229 HB2 -0.00 -0.02 0.16 -0.04 1.90 1.99 1xyxA17 ARG 229 HB3 -0.01 0.05 -0.10 -0.04 1.80 1.70 1xyxA17 ARG 229 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.61 1xyxA17 ARG 229 HG3 -0.00 0.10 -0.07 -0.04 1.67 1.65 1xyxA17 ARG 229 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 1xyxA17 ARG 229 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.16 1xyxA17 ARG 230 H 0.01 0.10 -0.25 -0.55 8.46 7.77 1xyxA17 ARG 230 HA 0.00 0.19 0.55 -0.75 4.34 4.33 1xyxA17 ARG 230 HB2 0.01 0.11 0.17 -0.04 1.90 2.15 1xyxA17 ARG 230 HB3 0.01 -0.00 0.17 -0.04 1.80 1.94 1xyxA17 ARG 230 HG2 0.00 0.04 -0.03 -0.04 1.67 1.63 1xyxA17 ARG 230 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 1xyxA17 ARG 230 HD2 0.00 -0.06 0.13 -0.04 3.22 3.25 1xyxA17 ARG 230 HD3 -0.00 0.01 0.04 -0.04 3.22 3.22 1xyxA17 SER 231 H 0.01 0.20 -0.59 -0.55 8.46 7.52 1xyxA17 SER 231 HA 0.01 0.13 0.55 -0.75 4.49 4.42 1xyxA17 SER 231 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 1xyxA17 SER 231 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1xyxA17 SER 232 H 0.00 0.55 -0.41 -0.55 8.46 8.06 1xyxA17 SER 232 HA 0.00 0.11 0.17 -0.75 4.49 4.01 1xyxA17 SER 232 HB2 0.00 0.01 -0.13 -0.04 3.95 3.79 1xyxA17 SER 232 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.90