============================================================================= 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 5 0.840 11.806 -5.309 -1.566 -99.200 -91.000 HIS 17 0.900 -13.744 13.400 -0.260 -99.200 -91.000 PHE 18 1.000 -11.747 6.638 -4.830 -99.200 -91.000 TYR 22 0.840 -22.301 5.201 -9.596 -99.200 -91.000 TYR 26 0.840 -16.291 -1.022 -6.321 -99.200 -91.000 TYR 27 0.840 -11.223 3.524 -0.348 -99.200 -91.000 HIS 32 0.900 -14.524 -6.012 2.978 -99.200 -91.000 TYR 34 0.840 -10.342 -1.607 -3.364 -99.200 -91.000 TYR 39 0.840 6.071 -7.686 1.326 -99.200 -91.000 TYR 40 0.840 8.247 0.205 4.248 -99.200 -91.000 TYR 46 0.840 16.734 4.599 -3.558 -99.200 -91.000 PHE 52 1.000 9.246 5.304 0.798 -99.200 -91.000 HIS 54 0.900 6.050 4.460 -9.583 -99.200 -91.000 HIS 64 0.900 -3.222 -7.143 -1.338 -99.200 -91.000 PHE 75 1.000 -7.342 -6.509 -6.214 -99.200 -91.000 TYR 95 0.840 10.274 8.201 3.989 -99.200 -91.000 TYR 102 0.840 15.596 4.904 10.400 -99.200 -91.000 TYR 103 0.840 18.294 12.232 9.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx1A1 GLY 124 H -0.09 0.14 0.07 -0.55 8.43 8.00 1dx1A1 GLY 124 HA2 -0.10 -0.01 0.10 -0.51 4.01 3.50 1dx1A1 GLY 124 HA3 -0.05 -0.01 0.10 -0.51 4.01 3.53 1dx1A1 LEU 125 H -0.09 0.11 0.03 -0.55 8.37 7.87 1dx1A1 LEU 125 HA -0.31 0.16 0.31 -0.75 4.35 3.75 1dx1A1 LEU 125 HB2 -0.04 -0.05 0.15 -0.04 1.64 1.65 1dx1A1 LEU 125 HB3 0.01 0.00 -0.01 -0.04 1.64 1.61 1dx1A1 LEU 125 HG -0.35 0.04 -0.03 -0.04 1.64 1.27 1dx1A1 LEU 125 HD13 -0.75 0.02 -0.11 -0.04 0.93 0.05 1dx1A1 LEU 125 HD23 -0.24 0.01 -0.05 -0.04 0.89 0.57 1dx1A1 GLY 126 H 0.03 0.09 0.04 -0.55 8.43 8.06 1dx1A1 GLY 126 HA2 0.06 0.14 0.41 -0.51 4.01 4.12 1dx1A1 GLY 126 HA3 0.05 0.02 0.37 -0.51 4.01 3.93 1dx1A1 GLY 127 H 0.20 0.65 -0.25 -0.55 8.43 8.48 1dx1A1 GLY 127 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 1dx1A1 GLY 127 HA3 0.08 0.16 0.71 -0.51 4.01 4.45 1dx1A1 TYR 128 H 0.27 0.12 -0.15 -0.55 8.29 7.98 1dx1A1 TYR 128 HA 0.08 0.21 0.86 -0.75 4.56 4.95 1dx1A1 TYR 128 HB2 0.09 -0.17 -0.03 -0.04 3.06 2.91 1dx1A1 TYR 128 HB3 0.32 0.08 -0.04 -0.04 2.98 3.30 1dx1A1 TYR 128 HD2 0.11 -0.03 -0.24 -0.04 7.15 6.94 1dx1A1 TYR 128 HE2 0.05 0.02 -0.07 -0.04 6.85 6.81 1dx1A1 MET 129 H 0.16 0.85 0.31 -0.55 8.47 9.24 1dx1A1 MET 129 HA 0.07 0.11 0.79 -0.75 4.52 4.74 1dx1A1 MET 129 HB2 -0.04 0.07 -0.07 -0.04 2.15 2.07 1dx1A1 MET 129 HB3 -0.01 0.04 -0.08 -0.04 2.03 1.94 1dx1A1 MET 129 HG2 -0.11 0.01 -0.09 -0.04 2.63 2.40 1dx1A1 MET 129 HG3 -0.20 -0.00 -0.12 -0.04 2.56 2.20 1dx1A1 MET 129 HE3 -0.23 0.02 -0.41 -0.04 2.10 1.44 1dx1A1 LEU 130 H -0.20 0.19 0.12 -0.55 8.37 7.94 1dx1A1 LEU 130 HA -0.27 0.07 0.90 -0.75 4.35 4.30 1dx1A1 LEU 130 HB2 -1.75 -0.04 0.01 -0.04 1.64 -0.18 1dx1A1 LEU 130 HB3 -0.41 -0.02 0.12 -0.04 1.64 1.30 1dx1A1 LEU 130 HG -0.13 0.22 -0.20 -0.04 1.64 1.49 1dx1A1 LEU 130 HD13 -0.11 -0.01 -0.25 -0.04 0.93 0.52 1dx1A1 LEU 130 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.65 1dx1A1 GLY 131 H 0.12 0.65 0.32 -0.55 8.43 8.97 1dx1A1 GLY 131 HA2 0.18 0.03 0.36 -0.51 4.01 4.07 1dx1A1 GLY 131 HA3 0.10 0.06 0.63 -0.51 4.01 4.28 1dx1A1 SER 132 H 0.06 0.06 0.11 -0.55 8.46 8.15 1dx1A1 SER 132 HA 0.03 0.10 0.30 -0.75 4.49 4.17 1dx1A1 SER 132 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 1dx1A1 SER 132 HB3 0.04 0.10 0.03 -0.04 3.93 4.05 1dx1A1 ALA 133 H 0.03 0.04 0.14 -0.55 8.40 8.07 1dx1A1 ALA 133 HA 0.04 0.26 0.54 -0.75 4.34 4.42 1dx1A1 ALA 133 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1dx1A1 MET 134 H 0.04 0.65 0.34 -0.55 8.47 8.95 1dx1A1 MET 134 HA 0.03 0.10 0.76 -0.75 4.52 4.66 1dx1A1 MET 134 HB2 0.03 -0.15 0.06 -0.04 2.15 2.06 1dx1A1 MET 134 HB3 0.04 0.12 -0.26 -0.04 2.03 1.89 1dx1A1 MET 134 HG2 0.04 0.15 -0.24 -0.04 2.63 2.53 1dx1A1 MET 134 HG3 0.03 0.18 -0.20 -0.04 2.56 2.53 1dx1A1 MET 134 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.03 1dx1A1 SER 135 H 0.03 0.09 0.10 -0.55 8.46 8.13 1dx1A1 SER 135 HA 0.03 0.02 0.42 -0.75 4.49 4.20 1dx1A1 SER 135 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 1dx1A1 SER 135 HB3 0.03 0.03 -0.15 -0.04 3.93 3.80 1dx1A1 ARG 136 H 0.03 0.11 0.15 -0.55 8.46 8.20 1dx1A1 ARG 136 HA 0.06 0.22 0.79 -0.75 4.34 4.66 1dx1A1 ARG 136 HB2 0.02 -0.08 0.13 -0.04 1.90 1.93 1dx1A1 ARG 136 HB3 0.06 0.07 0.04 -0.04 1.80 1.93 1dx1A1 ARG 136 HG2 0.02 0.08 -0.00 -0.04 1.67 1.72 1dx1A1 ARG 136 HG3 0.03 0.10 -0.11 -0.04 1.67 1.65 1dx1A1 ARG 136 HD2 0.01 -0.11 0.10 -0.04 3.22 3.18 1dx1A1 ARG 136 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.15 1dx1A1 PRO 137 HA 0.06 0.02 0.52 -0.51 4.44 4.53 1dx1A1 PRO 137 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 1dx1A1 PRO 137 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 1dx1A1 PRO 137 HG2 0.04 -0.03 0.12 -0.04 2.03 2.12 1dx1A1 PRO 137 HG3 0.02 -0.01 -0.01 -0.04 2.03 1.99 1dx1A1 PRO 137 HD2 0.10 0.08 0.20 -0.04 3.68 4.03 1dx1A1 PRO 137 HD3 0.05 0.35 0.17 -0.04 3.65 4.18 1dx1A1 LEU 138 H 0.09 0.10 0.16 -0.55 8.37 8.17 1dx1A1 LEU 138 HA 0.38 0.16 0.75 -0.75 4.35 4.90 1dx1A1 LEU 138 HB2 0.11 -0.01 0.13 -0.04 1.64 1.83 1dx1A1 LEU 138 HB3 0.16 -0.03 -0.06 -0.04 1.64 1.68 1dx1A1 LEU 138 HG 0.32 0.01 0.04 -0.04 1.64 1.98 1dx1A1 LEU 138 HD13 0.08 0.02 -0.07 -0.04 0.93 0.92 1dx1A1 LEU 138 HD23 0.10 -0.01 -0.00 -0.04 0.89 0.94 1dx1A1 ILE 139 H -0.05 0.21 0.12 -0.55 8.25 7.99 1dx1A1 ILE 139 HA -0.25 0.13 0.60 -0.75 4.18 3.91 1dx1A1 ILE 139 HB -1.25 -0.06 0.11 -0.04 1.89 0.65 1dx1A1 ILE 139 HG12 -0.30 0.18 -0.05 -0.04 1.49 1.28 1dx1A1 ILE 139 HG13 -0.40 -0.01 0.01 -0.04 1.21 0.77 1dx1A1 ILE 139 HG23 -0.87 -0.01 -0.18 -0.04 0.93 -0.17 1dx1A1 ILE 139 HD13 -0.15 0.01 -0.18 -0.04 0.88 0.52 1dx1A1 HIS 140 H -0.14 0.25 0.02 -0.55 8.41 7.99 1dx1A1 HIS 140 HA -0.12 0.07 0.73 -0.75 4.63 4.55 1dx1A1 HIS 140 HB2 -0.11 0.04 0.12 -0.04 3.26 3.28 1dx1A1 HIS 140 HB3 -0.08 0.02 0.05 -0.04 3.20 3.15 1dx1A1 HIS 140 HD2 -0.04 0.01 -0.29 -0.04 6.97 6.61 1dx1A1 HIS 140 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1dx1A1 PHE 141 H -0.35 0.35 -0.06 -0.55 8.34 7.73 1dx1A1 PHE 141 HA -0.03 0.16 0.61 -0.75 4.62 4.61 1dx1A1 PHE 141 HB2 -0.03 -0.09 0.07 -0.04 3.15 3.06 1dx1A1 PHE 141 HB3 -0.01 -0.00 0.05 -0.04 3.06 3.05 1dx1A1 PHE 141 HD2 -0.05 -0.01 -0.03 -0.04 7.28 7.15 1dx1A1 PHE 141 HE2 -0.23 0.06 0.01 -0.04 7.38 7.17 1dx1A1 PHE 141 HZ -0.64 0.06 0.03 -0.04 7.32 6.73 1dx1A1 GLY 142 H 0.08 0.10 -0.06 -0.55 8.43 8.00 1dx1A1 GLY 142 HA2 0.04 0.21 0.46 -0.51 4.01 4.21 1dx1A1 GLY 142 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 1dx1A1 SER 143 H 0.13 0.03 -0.55 -0.55 8.46 7.53 1dx1A1 SER 143 HA -0.01 0.17 0.74 -0.75 4.49 4.64 1dx1A1 SER 143 HB2 0.06 -0.06 0.10 -0.04 3.95 4.01 1dx1A1 SER 143 HB3 0.08 -0.04 0.05 -0.04 3.93 3.97 1dx1A1 ASP 144 H -0.15 0.29 0.16 -0.55 8.40 8.14 1dx1A1 ASP 144 HA -0.09 0.11 0.05 -0.75 4.63 3.94 1dx1A1 ASP 144 HB2 -0.18 0.09 0.14 -0.04 2.71 2.71 1dx1A1 ASP 144 HB3 -0.48 -0.01 0.08 -0.04 2.70 2.24 1dx1A1 TYR 145 H -0.36 0.10 -0.19 -0.55 8.29 7.28 1dx1A1 TYR 145 HA 0.01 0.16 0.56 -0.75 4.56 4.54 1dx1A1 TYR 145 HB2 -0.07 -0.02 0.04 -0.04 3.06 2.97 1dx1A1 TYR 145 HB3 -0.05 0.04 0.04 -0.04 2.98 2.97 1dx1A1 TYR 145 HD2 -0.03 0.00 0.01 -0.04 7.15 7.09 1dx1A1 TYR 145 HE2 -0.02 0.05 0.00 -0.04 6.85 6.84 1dx1A1 GLU 146 H 0.08 0.36 -0.13 -0.55 8.60 8.35 1dx1A1 GLU 146 HA 0.10 -0.03 0.22 -0.75 4.29 3.83 1dx1A1 GLU 146 HB2 -0.03 0.06 0.09 -0.04 2.09 2.17 1dx1A1 GLU 146 HB3 -0.72 0.04 0.11 -0.04 1.99 1.38 1dx1A1 GLU 146 HG2 -0.08 -0.04 0.01 -0.04 2.34 2.18 1dx1A1 GLU 146 HG3 0.00 -0.01 0.05 -0.04 2.34 2.35 1dx1A1 ASP 147 H 0.08 0.20 -0.77 -0.55 8.40 7.36 1dx1A1 ASP 147 HA 0.14 0.08 0.35 -0.75 4.63 4.44 1dx1A1 ASP 147 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.59 1dx1A1 ASP 147 HB3 0.02 0.20 -0.01 -0.04 2.70 2.87 1dx1A1 ARG 148 H 0.11 0.29 -0.28 -0.55 8.46 8.03 1dx1A1 ARG 148 HA 0.05 0.17 0.78 -0.75 4.34 4.59 1dx1A1 ARG 148 HB2 0.06 0.03 0.01 -0.04 1.90 1.96 1dx1A1 ARG 148 HB3 0.10 0.06 0.10 -0.04 1.80 2.03 1dx1A1 ARG 148 HG2 0.03 -0.13 0.11 -0.04 1.67 1.65 1dx1A1 ARG 148 HG3 0.03 0.05 0.05 -0.04 1.67 1.77 1dx1A1 ARG 148 HD2 0.08 -0.02 -0.05 -0.04 3.22 3.19 1dx1A1 ARG 148 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1dx1A1 TYR 149 H 0.21 0.51 0.18 -0.55 8.29 8.63 1dx1A1 TYR 149 HA -0.01 0.08 0.35 -0.75 4.56 4.23 1dx1A1 TYR 149 HB2 0.03 0.04 -0.01 -0.04 3.06 3.08 1dx1A1 TYR 149 HB3 -0.00 -0.07 0.02 -0.04 2.98 2.89 1dx1A1 TYR 149 HD2 0.00 0.02 -0.06 -0.04 7.15 7.06 1dx1A1 TYR 149 HE2 0.08 -0.01 -0.06 -0.04 6.85 6.82 1dx1A1 TYR 150 H 0.21 0.36 -0.15 -0.55 8.29 8.15 1dx1A1 TYR 150 HA -0.23 0.06 0.29 -0.75 4.56 3.92 1dx1A1 TYR 150 HB2 0.07 -0.10 0.12 -0.04 3.06 3.10 1dx1A1 TYR 150 HB3 0.16 0.17 0.00 -0.04 2.98 3.27 1dx1A1 TYR 150 HD2 0.20 -0.00 0.02 -0.04 7.15 7.32 1dx1A1 TYR 150 HE2 0.19 -0.00 0.06 -0.04 6.85 7.06 1dx1A1 ARG 151 H -0.11 0.22 -1.15 -0.55 8.46 6.87 1dx1A1 ARG 151 HA -0.26 0.16 0.79 -0.75 4.34 4.28 1dx1A1 ARG 151 HB2 -0.03 0.03 0.21 -0.04 1.90 2.07 1dx1A1 ARG 151 HB3 -0.06 -0.01 0.07 -0.04 1.80 1.76 1dx1A1 ARG 151 HG2 -0.10 0.05 -0.03 -0.04 1.67 1.55 1dx1A1 ARG 151 HG3 0.02 -0.00 -0.26 -0.04 1.67 1.38 1dx1A1 ARG 151 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.16 1dx1A1 ARG 151 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 1dx1A1 GLU 152 H -0.09 0.68 0.25 -0.55 8.60 8.89 1dx1A1 GLU 152 HA -0.03 0.05 0.39 -0.75 4.29 3.95 1dx1A1 GLU 152 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1dx1A1 GLU 152 HB3 -0.03 -0.00 0.06 -0.04 1.99 1.98 1dx1A1 GLU 152 HG2 0.01 0.01 0.08 -0.04 2.34 2.40 1dx1A1 GLU 152 HG3 0.00 0.01 0.09 -0.04 2.34 2.39 1dx1A1 ASN 153 H -0.41 0.37 -0.26 -0.55 8.53 7.68 1dx1A1 ASN 153 HA -0.74 0.17 0.77 -0.75 4.76 4.20 1dx1A1 ASN 153 HB2 -0.69 0.06 0.05 -0.04 2.88 2.26 1dx1A1 ASN 153 HB3 -0.48 -0.05 0.15 -0.04 2.79 2.37 1dx1A1 ASN 153 HD21 -0.27 -0.05 -0.09 -0.04 7.03 6.57 1dx1A1 ASN 153 HD22 -0.05 0.02 -0.07 -0.04 7.74 7.59 1dx1A1 MET 154 H -0.53 0.60 -0.25 -0.55 8.47 7.75 1dx1A1 MET 154 HA -0.68 0.03 0.28 -0.75 4.52 3.39 1dx1A1 MET 154 HB2 -0.51 0.23 0.09 -0.04 2.15 1.92 1dx1A1 MET 154 HB3 -0.27 0.05 0.12 -0.04 2.03 1.88 1dx1A1 MET 154 HG2 -0.20 -0.04 0.01 -0.04 2.63 2.37 1dx1A1 MET 154 HG3 -0.16 0.01 -0.28 -0.04 2.56 2.09 1dx1A1 MET 154 HE3 -0.54 0.05 0.03 -0.04 2.10 1.60 1dx1A1 HIS 155 H -0.88 0.08 -0.35 -0.55 8.41 6.72 1dx1A1 HIS 155 HA -0.03 0.12 0.39 -0.75 4.63 4.35 1dx1A1 HIS 155 HB2 -0.01 0.02 -0.01 -0.04 3.26 3.22 1dx1A1 HIS 155 HB3 -0.04 -0.01 0.04 -0.04 3.20 3.15 1dx1A1 HIS 155 HD2 -0.03 0.02 -0.15 -0.04 6.97 6.76 1dx1A1 HIS 155 HE1 -0.09 0.14 0.03 -0.04 7.75 7.79 1dx1A1 ARG 156 H -0.41 0.45 -0.39 -0.55 8.46 7.56 1dx1A1 ARG 156 HA 0.18 0.08 0.60 -0.75 4.34 4.45 1dx1A1 ARG 156 HB2 -0.07 0.12 0.11 -0.04 1.90 2.02 1dx1A1 ARG 156 HB3 0.34 -0.05 0.04 -0.04 1.80 2.09 1dx1A1 ARG 156 HG2 0.10 0.02 0.01 -0.04 1.67 1.77 1dx1A1 ARG 156 HG3 0.06 -0.05 -0.06 -0.04 1.67 1.58 1dx1A1 ARG 156 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 1dx1A1 ARG 156 HD3 -0.05 -0.03 0.04 -0.04 3.22 3.14 1dx1A1 TYR 157 H 0.00 0.35 -0.30 -0.55 8.29 7.79 1dx1A1 TYR 157 HA -0.09 0.06 0.65 -0.75 4.56 4.43 1dx1A1 TYR 157 HB2 -0.00 0.15 0.11 -0.04 3.06 3.27 1dx1A1 TYR 157 HB3 -0.03 -0.03 0.04 -0.04 2.98 2.91 1dx1A1 TYR 157 HD2 0.23 0.03 -0.28 -0.04 7.15 7.09 1dx1A1 TYR 157 HE2 0.16 -0.07 -0.06 -0.04 6.85 6.84 1dx1A1 PRO 158 HA -0.05 0.03 0.26 -0.51 4.44 4.17 1dx1A1 PRO 158 HB2 -0.06 0.11 -0.00 -0.04 2.28 2.28 1dx1A1 PRO 158 HB3 -0.22 0.01 0.08 -0.04 2.02 1.85 1dx1A1 PRO 158 HG2 -0.20 -0.02 0.09 -0.04 2.03 1.86 1dx1A1 PRO 158 HG3 -0.52 0.02 0.06 -0.04 2.03 1.55 1dx1A1 PRO 158 HD2 -0.29 0.01 0.25 -0.04 3.68 3.61 1dx1A1 PRO 158 HD3 -0.94 0.20 0.17 -0.04 3.65 3.04 1dx1A1 ASN 159 H 0.06 0.10 0.10 -0.55 8.53 8.25 1dx1A1 ASN 159 HA 0.04 0.19 0.68 -0.75 4.76 4.92 1dx1A1 ASN 159 HB2 0.04 0.03 0.20 -0.04 2.88 3.10 1dx1A1 ASN 159 HB3 0.04 0.12 -0.01 -0.04 2.79 2.90 1dx1A1 ASN 159 HD21 0.04 -0.11 0.09 -0.04 7.03 7.01 1dx1A1 ASN 159 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.72 1dx1A1 GLN 160 H 0.05 0.27 -0.04 -0.55 8.47 8.21 1dx1A1 GLN 160 HA 0.05 0.27 0.46 -0.75 4.36 4.39 1dx1A1 GLN 160 HB2 0.09 -0.09 -0.13 -0.04 2.15 1.97 1dx1A1 GLN 160 HB3 0.05 0.22 -0.05 -0.04 2.02 2.19 1dx1A1 GLN 160 HG2 0.05 0.11 -0.58 -0.04 2.40 1.94 1dx1A1 GLN 160 HG3 0.07 -0.16 -0.51 -0.04 2.39 1.75 1dx1A1 GLN 160 HE21 0.01 0.60 0.01 -0.04 6.97 7.54 1dx1A1 GLN 160 HE22 0.01 -0.07 -0.09 -0.04 7.69 7.50 1dx1A1 VAL 161 H 0.07 0.28 0.05 -0.55 8.24 8.09 1dx1A1 VAL 161 HA 0.08 0.13 0.78 -0.75 4.13 4.37 1dx1A1 VAL 161 HB -0.06 0.05 -0.02 -0.04 2.12 2.05 1dx1A1 VAL 161 HG13 -0.02 0.02 -0.32 -0.04 0.97 0.62 1dx1A1 VAL 161 HG23 -0.12 -0.00 -0.08 -0.04 0.95 0.70 1dx1A1 TYR 162 H 0.26 0.20 0.14 -0.55 8.29 8.34 1dx1A1 TYR 162 HA 0.26 0.07 0.83 -0.75 4.56 4.96 1dx1A1 TYR 162 HB2 0.13 -0.02 0.07 -0.04 3.06 3.20 1dx1A1 TYR 162 HB3 0.13 0.02 -0.06 -0.04 2.98 3.04 1dx1A1 TYR 162 HD2 0.19 0.08 -0.14 -0.04 7.15 7.24 1dx1A1 TYR 162 HE2 0.11 0.01 -0.25 -0.04 6.85 6.68 1dx1A1 TYR 163 H 0.56 0.64 0.24 -0.55 8.29 9.17 1dx1A1 TYR 163 HA 0.44 0.09 0.47 -0.75 4.56 4.81 1dx1A1 TYR 163 HB2 0.27 -0.03 0.19 -0.04 3.06 3.46 1dx1A1 TYR 163 HB3 0.26 0.08 -0.09 -0.04 2.98 3.18 1dx1A1 TYR 163 HD2 0.25 -0.00 -0.11 -0.04 7.15 7.25 1dx1A1 TYR 163 HE2 0.09 -0.06 -0.08 -0.04 6.85 6.77 1dx1A1 ARG 164 H 0.08 0.31 0.20 -0.55 8.46 8.50 1dx1A1 ARG 164 HA -0.25 0.07 0.70 -0.75 4.34 4.10 1dx1A1 ARG 164 HB2 -0.13 0.01 0.05 -0.04 1.90 1.79 1dx1A1 ARG 164 HB3 -0.21 0.06 0.11 -0.04 1.80 1.72 1dx1A1 ARG 164 HG2 -0.75 0.20 0.17 -0.04 1.67 1.25 1dx1A1 ARG 164 HG3 -1.10 -0.13 -0.18 -0.04 1.67 0.22 1dx1A1 ARG 164 HD2 -0.60 -0.01 -0.02 -0.04 3.22 2.55 1dx1A1 ARG 164 HD3 -0.23 -0.04 -0.01 -0.04 3.22 2.91 1dx1A1 PRO 165 HA -0.28 0.03 0.30 -0.51 4.44 3.99 1dx1A1 PRO 165 HB2 -0.03 -0.00 -0.06 -0.04 2.28 2.15 1dx1A1 PRO 165 HB3 -0.03 0.01 0.08 -0.04 2.02 2.05 1dx1A1 PRO 165 HG2 -0.05 0.06 0.03 -0.04 2.03 2.03 1dx1A1 PRO 165 HG3 -0.10 0.04 0.02 -0.04 2.03 1.95 1dx1A1 PRO 165 HD2 -0.12 0.14 0.13 -0.04 3.68 3.79 1dx1A1 PRO 165 HD3 -0.16 0.13 0.16 -0.04 3.65 3.74 1dx1A1 VAL 166 H -0.14 0.08 0.11 -0.55 8.24 7.74 1dx1A1 VAL 166 HA -0.17 0.09 0.34 -0.75 4.13 3.63 1dx1A1 VAL 166 HB -0.91 -0.05 0.08 -0.04 2.12 1.21 1dx1A1 VAL 166 HG13 -0.71 0.03 -0.19 -0.04 0.97 0.06 1dx1A1 VAL 166 HG23 -0.26 -0.01 0.01 -0.04 0.95 0.65 1dx1A1 ASP 167 H -0.24 -0.01 -0.13 -0.55 8.40 7.47 1dx1A1 ASP 167 HA 0.26 0.00 0.31 -0.75 4.63 4.44 1dx1A1 ASP 167 HB2 0.05 -0.07 -0.14 -0.04 2.71 2.51 1dx1A1 ASP 167 HB3 0.01 0.06 -0.09 -0.04 2.70 2.64 1dx1A1 GLN 168 H 0.02 0.21 0.19 -0.55 8.47 8.34 1dx1A1 GLN 168 HA 0.02 0.10 0.79 -0.75 4.36 4.52 1dx1A1 GLN 168 HB2 0.05 -0.01 0.01 -0.04 2.15 2.16 1dx1A1 GLN 168 HB3 0.06 -0.05 0.10 -0.04 2.02 2.10 1dx1A1 GLN 168 HG2 0.06 0.19 -0.10 -0.04 2.40 2.51 1dx1A1 GLN 168 HG3 0.05 -0.00 -0.06 -0.04 2.39 2.34 1dx1A1 GLN 168 HE21 0.03 0.07 0.11 -0.04 6.97 7.14 1dx1A1 GLN 168 HE22 0.04 -0.00 0.05 -0.04 7.69 7.74 1dx1A1 TYR 169 H 0.10 0.12 0.15 -0.55 8.29 8.11 1dx1A1 TYR 169 HA -0.00 0.00 0.27 -0.75 4.56 4.08 1dx1A1 TYR 169 HB2 0.00 -0.03 0.03 -0.04 3.06 3.02 1dx1A1 TYR 169 HB3 0.00 0.24 0.16 -0.04 2.98 3.34 1dx1A1 TYR 169 HD2 0.03 0.05 0.05 -0.04 7.15 7.25 1dx1A1 TYR 169 HE2 0.05 -0.00 -0.01 -0.04 6.85 6.85 1dx1A1 SER 170 H -0.04 0.01 -0.26 -0.55 8.46 7.62 1dx1A1 SER 170 HA -0.09 0.10 0.21 -0.75 4.49 3.96 1dx1A1 SER 170 HB2 -0.06 0.02 -0.00 -0.04 3.95 3.86 1dx1A1 SER 170 HB3 -0.13 0.16 -0.10 -0.04 3.93 3.81 1dx1A1 ASN 171 H -0.21 0.20 0.32 -0.55 8.53 8.29 1dx1A1 ASN 171 HA -0.14 0.11 0.66 -0.75 4.76 4.63 1dx1A1 ASN 171 HB2 -0.28 0.22 0.14 -0.04 2.88 2.91 1dx1A1 ASN 171 HB3 -0.09 -0.39 -0.10 -0.04 2.79 2.17 1dx1A1 ASN 171 HD21 -1.38 0.34 -0.04 -0.04 7.03 5.91 1dx1A1 ASN 171 HD22 -0.53 -0.02 -0.05 -0.04 7.74 7.10 1dx1A1 GLN 172 H -0.07 0.03 0.09 -0.55 8.47 7.98 1dx1A1 GLN 172 HA -0.09 0.30 0.80 -0.75 4.36 4.63 1dx1A1 GLN 172 HB2 -0.02 0.12 0.11 -0.04 2.15 2.32 1dx1A1 GLN 172 HB3 -0.03 -0.11 0.25 -0.04 2.02 2.08 1dx1A1 GLN 172 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.29 1dx1A1 GLN 172 HG3 -0.05 0.03 0.03 -0.04 2.39 2.36 1dx1A1 GLN 172 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1dx1A1 GLN 172 HE22 0.01 0.03 0.00 -0.04 7.69 7.70 1dx1A1 ASN 173 H -0.04 0.16 0.19 -0.55 8.53 8.29 1dx1A1 ASN 173 HA -0.08 0.13 -0.02 -0.75 4.76 4.03 1dx1A1 ASN 173 HB2 -0.04 0.06 0.12 -0.04 2.88 2.97 1dx1A1 ASN 173 HB3 -0.03 0.01 0.12 -0.04 2.79 2.85 1dx1A1 ASN 173 HD21 -0.03 0.00 -0.07 -0.04 7.03 6.90 1dx1A1 ASN 173 HD22 -0.07 0.04 -0.03 -0.04 7.74 7.64 1dx1A1 ASN 174 H -0.03 0.04 0.04 -0.55 8.53 8.04 1dx1A1 ASN 174 HA 0.05 0.12 0.49 -0.75 4.76 4.67 1dx1A1 ASN 174 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.93 1dx1A1 ASN 174 HB3 -0.07 0.06 0.04 -0.04 2.79 2.78 1dx1A1 ASN 174 HD21 0.06 -0.01 0.03 -0.04 7.03 7.06 1dx1A1 ASN 174 HD22 0.14 0.04 0.01 -0.04 7.74 7.90 1dx1A1 PHE 175 H 0.02 0.04 -0.34 -0.55 8.34 7.51 1dx1A1 PHE 175 HA 0.03 0.08 0.44 -0.75 4.62 4.41 1dx1A1 PHE 175 HB2 -0.14 0.07 0.09 -0.04 3.15 3.13 1dx1A1 PHE 175 HB3 -0.26 -0.00 -0.07 -0.04 3.06 2.69 1dx1A1 PHE 175 HD2 -0.30 0.07 -0.03 -0.04 7.28 6.98 1dx1A1 PHE 175 HE2 -0.29 -0.01 -0.08 -0.04 7.38 6.96 1dx1A1 PHE 175 HZ -0.12 0.03 -0.09 -0.04 7.32 7.10 1dx1A1 VAL 176 H -0.35 0.64 -0.03 -0.55 8.24 7.95 1dx1A1 VAL 176 HA -1.00 0.04 0.30 -0.75 4.13 2.72 1dx1A1 VAL 176 HB -0.22 -0.02 0.05 -0.04 2.12 1.89 1dx1A1 VAL 176 HG13 -0.20 0.01 0.01 -0.04 0.97 0.76 1dx1A1 VAL 176 HG23 -0.29 0.03 -0.01 -0.04 0.95 0.63 1dx1A1 HIS 177 H -0.06 0.52 -0.24 -0.55 8.41 8.09 1dx1A1 HIS 177 HA -0.12 0.03 0.49 -0.75 4.63 4.29 1dx1A1 HIS 177 HB2 -0.07 0.02 0.13 -0.04 3.26 3.30 1dx1A1 HIS 177 HB3 -0.05 0.08 0.15 -0.04 3.20 3.34 1dx1A1 HIS 177 HD2 -0.06 -0.04 0.12 -0.04 6.97 6.95 1dx1A1 HIS 177 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 1dx1A1 ASP 178 H -0.03 0.59 0.00 -0.55 8.40 8.41 1dx1A1 ASP 178 HA -0.14 -0.02 0.46 -0.75 4.63 4.17 1dx1A1 ASP 178 HB2 0.06 0.01 0.16 -0.04 2.71 2.91 1dx1A1 ASP 178 HB3 0.11 0.07 0.20 -0.04 2.70 3.04 1dx1A1 CYS 179 H -0.14 0.71 -0.14 -0.55 8.50 8.38 1dx1A1 CYS 179 HA 0.12 0.07 0.46 -0.75 4.58 4.47 1dx1A1 CYS 179 HB2 -0.30 -0.02 0.05 -0.04 2.97 2.66 1dx1A1 CYS 179 HB3 -0.48 0.13 0.15 -0.04 2.97 2.73 1dx1A1 VAL 180 H -0.12 0.59 -0.06 -0.55 8.24 8.10 1dx1A1 VAL 180 HA -0.03 -0.03 0.45 -0.75 4.13 3.76 1dx1A1 VAL 180 HB 0.04 0.09 0.27 -0.04 2.12 2.48 1dx1A1 VAL 180 HG13 0.00 -0.00 -0.02 -0.04 0.97 0.91 1dx1A1 VAL 180 HG23 -0.08 -0.02 -0.05 -0.04 0.95 0.76 1dx1A1 ASN 181 H -0.05 0.76 -0.08 -0.55 8.53 8.62 1dx1A1 ASN 181 HA -0.03 -0.05 0.27 -0.75 4.76 4.19 1dx1A1 ASN 181 HB2 -0.30 0.09 0.13 -0.04 2.88 2.76 1dx1A1 ASN 181 HB3 -0.12 0.09 0.19 -0.04 2.79 2.90 1dx1A1 ASN 181 HD21 -0.13 0.02 -0.01 -0.04 7.03 6.87 1dx1A1 ASN 181 HD22 -0.08 -0.03 -0.02 -0.04 7.74 7.57 1dx1A1 ILE 182 H -0.02 0.73 -0.01 -0.55 8.25 8.40 1dx1A1 ILE 182 HA -0.08 -0.05 0.38 -0.75 4.18 3.68 1dx1A1 ILE 182 HB 0.10 0.22 0.22 -0.04 1.89 2.39 1dx1A1 ILE 182 HG12 -0.01 0.00 0.09 -0.04 1.49 1.54 1dx1A1 ILE 182 HG13 0.17 -0.02 -0.02 -0.04 1.21 1.29 1dx1A1 ILE 182 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.63 1dx1A1 ILE 182 HD13 -0.29 -0.02 -0.03 -0.04 0.88 0.50 1dx1A1 THR 183 H 0.06 0.66 -0.10 -0.55 8.28 8.35 1dx1A1 THR 183 HA 0.19 -0.06 0.46 -0.75 4.39 4.23 1dx1A1 THR 183 HB 0.04 0.11 0.26 -0.04 4.32 4.70 1dx1A1 THR 183 HG23 0.11 -0.01 0.04 -0.04 1.22 1.32 1dx1A1 VAL 184 H 0.02 0.80 0.06 -0.55 8.24 8.57 1dx1A1 VAL 184 HA 0.02 -0.01 0.48 -0.75 4.13 3.86 1dx1A1 VAL 184 HB -0.01 0.13 0.15 -0.04 2.12 2.35 1dx1A1 VAL 184 HG13 -0.04 -0.03 -0.05 -0.04 0.97 0.81 1dx1A1 VAL 184 HG23 -0.06 -0.00 -0.02 -0.04 0.95 0.83 1dx1A1 LYS 185 H -0.00 0.79 -0.01 -0.55 8.42 8.64 1dx1A1 LYS 185 HA 0.01 -0.06 0.32 -0.75 4.32 3.83 1dx1A1 LYS 185 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 1dx1A1 LYS 185 HB3 -0.06 0.11 0.12 -0.04 1.79 1.92 1dx1A1 LYS 185 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.32 1dx1A1 LYS 185 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 1dx1A1 LYS 185 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 1dx1A1 LYS 185 HD3 -0.08 0.01 -0.05 -0.04 1.68 1.52 1dx1A1 LYS 185 HE2 -0.09 0.00 -0.23 -0.04 2.99 2.63 1dx1A1 LYS 185 HE3 -0.10 -0.05 -0.07 -0.04 2.99 2.73 1dx1A1 GLU 186 H -0.00 0.64 -0.18 -0.55 8.60 8.51 1dx1A1 GLU 186 HA -0.05 -0.01 0.61 -0.75 4.29 4.09 1dx1A1 GLU 186 HB2 0.07 0.15 0.20 -0.04 2.09 2.47 1dx1A1 GLU 186 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 1dx1A1 GLU 186 HG2 -0.28 0.17 0.04 -0.04 2.34 2.23 1dx1A1 GLU 186 HG3 -0.70 -0.07 -0.02 -0.04 2.34 1.51 1dx1A1 HIS 187 H 0.18 0.61 -0.06 -0.55 8.41 8.59 1dx1A1 HIS 187 HA 0.12 -0.00 0.35 -0.75 4.63 4.35 1dx1A1 HIS 187 HB2 0.08 0.16 0.19 -0.04 3.26 3.66 1dx1A1 HIS 187 HB3 0.10 -0.01 0.12 -0.04 3.20 3.37 1dx1A1 HIS 187 HD2 0.45 -0.01 -0.05 -0.04 6.97 7.32 1dx1A1 HIS 187 HE1 0.12 -0.04 -0.05 -0.04 7.75 7.74 1dx1A1 THR 188 H 0.17 0.76 0.05 -0.55 8.28 8.72 1dx1A1 THR 188 HA 0.36 0.01 0.37 -0.75 4.39 4.37 1dx1A1 THR 188 HB 0.12 -0.04 0.02 -0.04 4.32 4.38 1dx1A1 THR 188 HG23 0.13 0.00 0.01 -0.04 1.22 1.33 1dx1A1 VAL 189 H 0.05 0.42 -0.25 -0.55 8.24 7.91 1dx1A1 VAL 189 HA 0.01 -0.01 0.46 -0.75 4.13 3.85 1dx1A1 VAL 189 HB -0.01 0.17 0.20 -0.04 2.12 2.44 1dx1A1 VAL 189 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 1dx1A1 VAL 189 HG23 -0.00 -0.00 0.06 -0.04 0.95 0.96 1dx1A1 THR 190 H -0.01 0.58 -0.03 -0.55 8.28 8.27 1dx1A1 THR 190 HA -0.03 -0.02 0.35 -0.75 4.39 3.93 1dx1A1 THR 190 HB -0.09 -0.04 0.02 -0.04 4.32 4.17 1dx1A1 THR 190 HG23 -0.03 0.01 0.04 -0.04 1.22 1.21 1dx1A1 THR 191 H -0.01 0.61 -0.14 -0.55 8.28 8.19 1dx1A1 THR 191 HA -0.07 0.02 0.45 -0.75 4.39 4.04 1dx1A1 THR 191 HB -0.30 -0.02 0.01 -0.04 4.32 3.97 1dx1A1 THR 191 HG23 0.08 0.02 0.01 -0.04 1.22 1.28 1dx1A1 THR 192 H -0.02 0.58 0.10 -0.55 8.28 8.40 1dx1A1 THR 192 HA -0.05 -0.03 0.26 -0.75 4.39 3.81 1dx1A1 THR 192 HB 0.00 0.05 0.16 -0.04 4.32 4.49 1dx1A1 THR 192 HG23 -0.00 -0.04 0.03 -0.04 1.22 1.16 1dx1A1 THR 193 H -0.02 0.51 -0.45 -0.55 8.28 7.77 1dx1A1 THR 193 HA -0.02 0.07 0.72 -0.75 4.39 4.42 1dx1A1 THR 193 HB -0.01 0.04 0.08 -0.04 4.32 4.38 1dx1A1 THR 193 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1dx1A1 LYS 194 H -0.03 0.45 -0.14 -0.55 8.42 8.14 1dx1A1 LYS 194 HA -0.02 0.07 0.75 -0.75 4.32 4.36 1dx1A1 LYS 194 HB2 -0.04 0.10 0.21 -0.04 1.87 2.10 1dx1A1 LYS 194 HB3 -0.02 -0.08 0.16 -0.04 1.79 1.80 1dx1A1 LYS 194 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.43 1dx1A1 LYS 194 HG3 -0.02 0.07 0.00 -0.04 1.46 1.47 1dx1A1 LYS 194 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1dx1A1 LYS 194 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1dx1A1 LYS 194 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1dx1A1 LYS 194 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1dx1A1 GLY 195 H -0.03 0.20 -0.55 -0.55 8.43 7.51 1dx1A1 GLY 195 HA2 -0.03 0.01 0.46 -0.51 4.01 3.95 1dx1A1 GLY 195 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 1dx1A1 GLU 196 H -0.08 0.55 -0.20 -0.55 8.60 8.33 1dx1A1 GLU 196 HA -0.11 0.06 0.79 -0.75 4.29 4.28 1dx1A1 GLU 196 HB2 -0.14 -0.06 0.07 -0.04 2.09 1.91 1dx1A1 GLU 196 HB3 -0.20 0.01 -0.00 -0.04 1.99 1.75 1dx1A1 GLU 196 HG2 -0.06 -0.01 -0.10 -0.04 2.34 2.13 1dx1A1 GLU 196 HG3 -0.05 0.14 -0.61 -0.04 2.34 1.77 1dx1A1 ASN 197 H -0.15 0.14 0.08 -0.55 8.53 8.05 1dx1A1 ASN 197 HA -0.14 0.16 0.61 -0.75 4.76 4.64 1dx1A1 ASN 197 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.87 1dx1A1 ASN 197 HB3 -0.04 0.05 -0.06 -0.04 2.79 2.70 1dx1A1 ASN 197 HD21 0.03 -0.00 -0.23 -0.04 7.03 6.79 1dx1A1 ASN 197 HD22 0.03 -0.02 -0.14 -0.04 7.74 7.57 1dx1A1 PHE 198 H 0.10 0.28 0.17 -0.55 8.34 8.34 1dx1A1 PHE 198 HA 0.06 0.10 0.71 -0.75 4.62 4.73 1dx1A1 PHE 198 HB2 0.01 0.00 0.03 -0.04 3.15 3.15 1dx1A1 PHE 198 HB3 -0.02 -0.08 -0.02 -0.04 3.06 2.90 1dx1A1 PHE 198 HD2 0.07 -0.09 -0.02 -0.04 7.28 7.21 1dx1A1 PHE 198 HE2 0.21 0.02 -0.16 -0.04 7.38 7.41 1dx1A1 PHE 198 HZ 0.26 0.18 0.01 -0.04 7.32 7.73 1dx1A1 THR 199 H 0.22 0.10 0.14 -0.55 8.28 8.18 1dx1A1 THR 199 HA 0.07 0.25 0.73 -0.75 4.39 4.68 1dx1A1 THR 199 HB 0.03 -0.01 0.20 -0.04 4.32 4.50 1dx1A1 THR 199 HG23 0.09 0.07 0.02 -0.04 1.22 1.36 1dx1A1 GLU 200 H 0.01 0.22 0.16 -0.55 8.60 8.45 1dx1A1 GLU 200 HA -0.00 0.16 0.51 -0.75 4.29 4.20 1dx1A1 GLU 200 HB2 -0.00 0.06 0.16 -0.04 2.09 2.26 1dx1A1 GLU 200 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 1dx1A1 GLU 200 HG2 -0.01 0.05 0.02 -0.04 2.34 2.35 1dx1A1 GLU 200 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.31 1dx1A1 THR 201 H -0.01 0.07 -0.14 -0.55 8.28 7.66 1dx1A1 THR 201 HA -0.04 0.14 0.45 -0.75 4.39 4.18 1dx1A1 THR 201 HB 0.02 0.05 -0.05 -0.04 4.32 4.30 1dx1A1 THR 201 HG23 -0.11 0.02 -0.00 -0.04 1.22 1.09 1dx1A1 ASP 202 H 0.04 -0.03 -0.31 -0.55 8.40 7.55 1dx1A1 ASP 202 HA -0.30 0.10 0.26 -0.75 4.63 3.94 1dx1A1 ASP 202 HB2 0.11 0.03 0.17 -0.04 2.71 2.98 1dx1A1 ASP 202 HB3 -0.07 0.18 0.04 -0.04 2.70 2.81 1dx1A1 ILE 203 H -0.11 0.45 -0.27 -0.55 8.25 7.77 1dx1A1 ILE 203 HA -0.33 0.07 0.44 -0.75 4.18 3.61 1dx1A1 ILE 203 HB -0.06 0.04 0.13 -0.04 1.89 1.96 1dx1A1 ILE 203 HG12 -0.15 0.00 -0.02 -0.04 1.49 1.28 1dx1A1 ILE 203 HG13 -0.00 0.10 -0.06 -0.04 1.21 1.20 1dx1A1 ILE 203 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.74 1dx1A1 ILE 203 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 1dx1A1 LYS 204 H -0.09 0.59 -0.05 -0.55 8.42 8.32 1dx1A1 LYS 204 HA -0.06 0.01 0.37 -0.75 4.32 3.88 1dx1A1 LYS 204 HB2 -0.03 0.04 0.18 -0.04 1.87 2.02 1dx1A1 LYS 204 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1dx1A1 LYS 204 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.41 1dx1A1 LYS 204 HG3 -0.03 0.08 0.10 -0.04 1.46 1.57 1dx1A1 LYS 204 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1dx1A1 LYS 204 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1dx1A1 LYS 204 HE2 -0.02 -0.08 -0.21 -0.04 2.99 2.64 1dx1A1 LYS 204 HE3 -0.02 -0.01 -0.14 -0.04 2.99 2.78 1dx1A1 MET 205 H -0.13 0.63 -0.25 -0.55 8.47 8.17 1dx1A1 MET 205 HA 0.08 -0.02 0.54 -0.75 4.52 4.37 1dx1A1 MET 205 HB2 -0.38 0.16 0.16 -0.04 2.15 2.04 1dx1A1 MET 205 HB3 0.06 0.01 0.03 -0.04 2.03 2.09 1dx1A1 MET 205 HG2 -0.02 -0.05 0.02 -0.04 2.63 2.54 1dx1A1 MET 205 HG3 -0.03 -0.02 0.02 -0.04 2.56 2.50 1dx1A1 MET 205 HE3 -0.30 -0.02 -0.04 -0.04 2.10 1.71 1dx1A1 MET 206 H -0.34 0.48 -0.06 -0.55 8.47 8.00 1dx1A1 MET 206 HA -0.14 0.04 0.46 -0.75 4.52 4.13 1dx1A1 MET 206 HB2 -0.28 0.09 0.25 -0.04 2.15 2.17 1dx1A1 MET 206 HB3 -0.20 -0.05 0.07 -0.04 2.03 1.81 1dx1A1 MET 206 HG2 -0.35 -0.00 0.12 -0.04 2.63 2.36 1dx1A1 MET 206 HG3 -0.70 0.17 0.15 -0.04 2.56 2.14 1dx1A1 MET 206 HE3 -0.81 -0.02 -0.04 -0.04 2.10 1.18 1dx1A1 GLU 207 H -0.13 0.69 -0.01 -0.55 8.60 8.61 1dx1A1 GLU 207 HA -0.05 -0.01 0.32 -0.75 4.29 3.79 1dx1A1 GLU 207 HB2 -0.06 0.06 0.16 -0.04 2.09 2.20 1dx1A1 GLU 207 HB3 -0.05 -0.03 -0.01 -0.04 1.99 1.86 1dx1A1 GLU 207 HG2 -0.06 0.02 0.01 -0.04 2.34 2.27 1dx1A1 GLU 207 HG3 -0.04 -0.05 -0.06 -0.04 2.34 2.16 1dx1A1 ARG 208 H -0.06 0.45 -0.34 -0.55 8.46 7.96 1dx1A1 ARG 208 HA -0.07 0.04 0.66 -0.75 4.34 4.23 1dx1A1 ARG 208 HB2 -0.05 0.06 0.12 -0.04 1.90 1.99 1dx1A1 ARG 208 HB3 -0.07 0.06 0.14 -0.04 1.80 1.90 1dx1A1 ARG 208 HG2 -0.14 -0.04 -0.04 -0.04 1.67 1.42 1dx1A1 ARG 208 HG3 -0.10 -0.03 -0.12 -0.04 1.67 1.38 1dx1A1 ARG 208 HD2 -0.07 -0.01 0.07 -0.04 3.22 3.16 1dx1A1 ARG 208 HD3 -0.06 0.00 0.00 -0.04 3.22 3.12 1dx1A1 VAL 209 H -0.05 0.73 0.15 -0.55 8.24 8.52 1dx1A1 VAL 209 HA -0.03 -0.00 0.37 -0.75 4.13 3.72 1dx1A1 VAL 209 HB 0.02 0.08 0.19 -0.04 2.12 2.36 1dx1A1 VAL 209 HG13 0.05 0.01 0.07 -0.04 0.97 1.05 1dx1A1 VAL 209 HG23 0.19 0.02 0.05 -0.04 0.95 1.17 1dx1A1 VAL 210 H -0.04 0.70 -0.03 -0.55 8.24 8.32 1dx1A1 VAL 210 HA -0.02 0.04 0.32 -0.75 4.13 3.71 1dx1A1 VAL 210 HB -0.05 0.13 0.09 -0.04 2.12 2.24 1dx1A1 VAL 210 HG13 -0.03 -0.02 0.01 -0.04 0.97 0.90 1dx1A1 VAL 210 HG23 -0.05 0.00 0.06 -0.04 0.95 0.93 1dx1A1 GLU 211 H -0.06 0.31 -0.53 -0.55 8.60 7.78 1dx1A1 GLU 211 HA -0.12 0.02 0.45 -0.75 4.29 3.89 1dx1A1 GLU 211 HB2 -0.10 -0.09 0.10 -0.04 2.09 1.96 1dx1A1 GLU 211 HB3 -0.08 0.26 0.24 -0.04 1.99 2.37 1dx1A1 GLU 211 HG2 -0.07 0.11 0.14 -0.04 2.34 2.48 1dx1A1 GLU 211 HG3 -0.08 -0.10 -0.09 -0.04 2.34 2.03 1dx1A1 GLN 212 H -0.05 0.48 -0.06 -0.55 8.47 8.29 1dx1A1 GLN 212 HA -0.03 -0.04 0.28 -0.75 4.36 3.82 1dx1A1 GLN 212 HB2 -0.02 0.22 0.18 -0.04 2.15 2.49 1dx1A1 GLN 212 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 1dx1A1 GLN 212 HG2 -0.05 0.17 0.08 -0.04 2.40 2.55 1dx1A1 GLN 212 HG3 -0.05 -0.01 -0.02 -0.04 2.39 2.27 1dx1A1 GLN 212 HE21 -0.02 0.01 0.01 -0.04 6.97 6.94 1dx1A1 GLN 212 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1dx1A1 MET 213 H -0.02 0.63 -0.11 -0.55 8.47 8.42 1dx1A1 MET 213 HA 0.01 0.04 0.43 -0.75 4.52 4.25 1dx1A1 MET 213 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 1dx1A1 MET 213 HB3 0.01 -0.06 -0.11 -0.04 2.03 1.83 1dx1A1 MET 213 HG2 0.03 0.17 0.00 -0.04 2.63 2.79 1dx1A1 MET 213 HG3 0.02 -0.01 0.06 -0.04 2.56 2.59 1dx1A1 MET 213 HE3 0.02 -0.01 -0.27 -0.04 2.10 1.79 1dx1A1 CYS 214 H -0.06 0.71 -0.14 -0.55 8.50 8.46 1dx1A1 CYS 214 HA -0.11 -0.03 0.35 -0.75 4.58 4.04 1dx1A1 CYS 214 HB2 -0.16 0.13 0.12 -0.04 2.97 3.02 1dx1A1 CYS 214 HB3 -0.23 0.04 0.18 -0.04 2.97 2.92 1dx1A1 ILE 215 H -0.05 0.76 -0.01 -0.55 8.25 8.40 1dx1A1 ILE 215 HA 0.12 -0.04 0.42 -0.75 4.18 3.92 1dx1A1 ILE 215 HB -0.00 0.15 0.12 -0.04 1.89 2.11 1dx1A1 ILE 215 HG12 -0.05 -0.09 0.03 -0.04 1.49 1.33 1dx1A1 ILE 215 HG13 -0.10 0.13 0.09 -0.04 1.21 1.29 1dx1A1 ILE 215 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 1dx1A1 ILE 215 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.65 1dx1A1 THR 216 H 0.03 0.55 -0.31 -0.55 8.28 8.00 1dx1A1 THR 216 HA 0.05 -0.02 0.44 -0.75 4.39 4.10 1dx1A1 THR 216 HB 0.03 0.20 0.22 -0.04 4.32 4.72 1dx1A1 THR 216 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 1dx1A1 GLN 217 H 0.05 0.64 -0.02 -0.55 8.47 8.58 1dx1A1 GLN 217 HA 0.07 0.00 0.43 -0.75 4.36 4.11 1dx1A1 GLN 217 HB2 0.03 0.08 0.12 -0.04 2.15 2.34 1dx1A1 GLN 217 HB3 -0.00 0.06 0.14 -0.04 2.02 2.17 1dx1A1 GLN 217 HG2 0.17 -0.01 -0.01 -0.04 2.40 2.52 1dx1A1 GLN 217 HG3 0.18 -0.06 -0.05 -0.04 2.39 2.42 1dx1A1 GLN 217 HE21 0.09 0.01 -0.01 -0.04 6.97 7.03 1dx1A1 GLN 217 HE22 0.07 0.03 -0.02 -0.04 7.69 7.73 1dx1A1 TYR 218 H 0.22 0.74 -0.07 -0.55 8.29 8.63 1dx1A1 TYR 218 HA -0.01 -0.06 0.37 -0.75 4.56 4.11 1dx1A1 TYR 218 HB2 0.25 0.04 0.09 -0.04 3.06 3.40 1dx1A1 TYR 218 HB3 0.15 0.10 0.17 -0.04 2.98 3.36 1dx1A1 TYR 218 HD2 -0.38 0.01 -0.07 -0.04 7.15 6.67 1dx1A1 TYR 218 HE2 -0.38 -0.02 -0.04 -0.04 6.85 6.37 1dx1A1 GLN 219 H 0.20 0.77 -0.06 -0.55 8.47 8.83 1dx1A1 GLN 219 HA 0.03 -0.03 0.34 -0.75 4.36 3.93 1dx1A1 GLN 219 HB2 0.09 0.18 0.21 -0.04 2.15 2.58 1dx1A1 GLN 219 HB3 0.05 -0.05 0.04 -0.04 2.02 2.03 1dx1A1 GLN 219 HG2 0.09 -0.05 0.05 -0.04 2.40 2.45 1dx1A1 GLN 219 HG3 0.21 -0.01 0.07 -0.04 2.39 2.62 1dx1A1 GLN 219 HE21 0.09 -0.04 0.00 -0.04 6.97 6.99 1dx1A1 GLN 219 HE22 0.04 -0.04 -0.03 -0.04 7.69 7.63 1dx1A1 ARG 220 H 0.04 0.48 -0.30 -0.55 8.46 8.12 1dx1A1 ARG 220 HA 0.02 0.03 0.57 -0.75 4.34 4.20 1dx1A1 ARG 220 HB2 0.04 0.17 0.22 -0.04 1.90 2.29 1dx1A1 ARG 220 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 1dx1A1 ARG 220 HG2 0.03 -0.05 0.04 -0.04 1.67 1.65 1dx1A1 ARG 220 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 1dx1A1 ARG 220 HD2 0.04 0.10 -0.07 -0.04 3.22 3.25 1dx1A1 ARG 220 HD3 0.04 -0.04 0.00 -0.04 3.22 3.18 1dx1A1 GLU 221 H -0.00 0.71 0.12 -0.55 8.60 8.88 1dx1A1 GLU 221 HA 0.07 0.01 0.44 -0.75 4.29 4.04 1dx1A1 GLU 221 HB2 -0.09 0.08 0.18 -0.04 2.09 2.22 1dx1A1 GLU 221 HB3 -0.04 -0.10 0.05 -0.04 1.99 1.86 1dx1A1 GLU 221 HG2 0.08 0.14 0.10 -0.04 2.34 2.63 1dx1A1 GLU 221 HG3 0.15 -0.06 -0.03 -0.04 2.34 2.36 1dx1A1 SER 222 H -0.28 0.84 -0.04 -0.55 8.46 8.43 1dx1A1 SER 222 HA -0.31 -0.03 0.38 -0.75 4.49 3.78 1dx1A1 SER 222 HB2 -1.07 0.00 0.04 -0.04 3.95 2.89 1dx1A1 SER 222 HB3 -0.31 0.07 0.04 -0.04 3.93 3.70 1dx1A1 GLN 223 H -0.04 0.41 -0.30 -0.55 8.47 7.99 1dx1A1 GLN 223 HA 0.04 0.01 0.40 -0.75 4.36 4.06 1dx1A1 GLN 223 HB2 0.01 0.15 0.26 -0.04 2.15 2.54 1dx1A1 GLN 223 HB3 0.02 -0.06 -0.00 -0.04 2.02 1.95 1dx1A1 GLN 223 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 1dx1A1 GLN 223 HG3 0.01 0.11 0.12 -0.04 2.39 2.58 1dx1A1 GLN 223 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 1dx1A1 GLN 223 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 1dx1A1 ALA 224 H 0.05 0.58 -0.06 -0.55 8.40 8.42 1dx1A1 ALA 224 HA 0.03 -0.02 0.30 -0.75 4.34 3.91 1dx1A1 ALA 224 HB3 0.07 0.01 0.14 -0.04 1.41 1.58 1dx1A1 TYR 225 H 0.28 0.59 -0.15 -0.55 8.29 8.46 1dx1A1 TYR 225 HA 0.02 -0.04 0.45 -0.75 4.56 4.24 1dx1A1 TYR 225 HB2 -0.01 0.11 0.19 -0.04 3.06 3.31 1dx1A1 TYR 225 HB3 0.18 -0.02 0.00 -0.04 2.98 3.09 1dx1A1 TYR 225 HD2 0.02 0.13 0.03 -0.04 7.15 7.30 1dx1A1 TYR 225 HE2 -0.01 0.01 0.04 -0.04 6.85 6.85 1dx1A1 TYR 226 H 0.24 0.62 -0.13 -0.55 8.29 8.47 1dx1A1 TYR 226 HA 0.02 0.10 0.64 -0.75 4.56 4.57 1dx1A1 TYR 226 HB2 0.01 0.14 0.09 -0.04 3.06 3.25 1dx1A1 TYR 226 HB3 0.00 -0.07 0.16 -0.04 2.98 3.03 1dx1A1 TYR 226 HD2 0.06 -0.03 -0.15 -0.04 7.15 6.98 1dx1A1 TYR 226 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.81 1dx1A1 GLN 227 H 0.03 0.37 -0.34 -0.55 8.47 7.98 1dx1A1 GLN 227 HA 0.02 0.02 0.18 -0.75 4.36 3.82 1dx1A1 GLN 227 HB2 0.00 0.23 0.07 -0.04 2.15 2.41 1dx1A1 GLN 227 HB3 -0.01 -0.09 0.04 -0.04 2.02 1.92 1dx1A1 GLN 227 HG2 0.02 -0.02 -0.14 -0.04 2.40 2.23 1dx1A1 GLN 227 HG3 0.02 -0.07 -0.34 -0.04 2.39 1.96 1dx1A1 GLN 227 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 1dx1A1 GLN 227 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59