============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 15 0.840 16.038 38.602 16.380 -99.200 -91.000 HIS 24 0.900 4.360 48.784 7.747 -99.200 -91.000 PHE 33 1.000 17.576 50.273 -13.966 -99.200 -91.000 PHE 56 1.000 9.812 38.779 1.884 -99.200 -91.000 HIS 60 0.900 0.837 35.001 9.097 -99.200 -91.000 PHE 61 1.000 7.457 40.089 7.310 -99.200 -91.000 HIS 86 0.900 8.216 50.217 11.209 -99.200 -91.000 HIS 99 0.900 20.846 47.131 -14.313 -99.200 -91.000 HIS 105 0.900 31.979 48.394 1.915 -99.200 -91.000 PHE 108 1.000 25.573 46.662 7.187 -99.200 -91.000 TYR 113 0.840 24.260 52.170 -10.618 -99.200 -91.000 PHE 129 1.000 14.440 51.069 7.105 -99.200 -91.000 PHE 144 1.000 17.804 46.690 5.815 -99.200 -91.000 PHE 145 1.000 15.402 38.867 2.511 -99.200 -91.000 HIS 156 0.900 35.865 33.355 -16.626 -99.200 -91.000 PHE 158 1.000 37.337 27.216 -6.555 -99.200 -91.000 PHE 168 1.000 20.336 37.825 7.391 -99.200 -91.000 TYR 171 0.840 25.375 42.452 0.714 -99.200 -91.000 PHE 174 1.000 32.989 37.819 -1.584 -99.200 -91.000 PHE 177 1.000 33.764 37.910 -7.973 -99.200 -91.000 TRP 180 1.040 26.062 35.564 -13.579 -99.200 -91.000 TRP6 180 1.020 26.612 36.201 -15.787 -99.200 -91.000 TRP 188 1.040 21.291 32.222 -12.321 -99.200 -91.000 TRP6 188 1.020 23.646 32.061 -12.333 -99.200 -91.000 TYR 189 0.840 19.014 36.698 -3.430 -99.200 -91.000 PHE 197 1.000 12.867 32.856 2.553 -99.200 -91.000 TRP 200 1.040 13.645 23.367 2.670 -99.200 -91.000 TRP6 200 1.020 13.428 21.181 3.517 -99.200 -91.000 HIS 202 0.900 7.574 23.155 7.324 -99.200 -91.000 TYR 223 0.840 30.888 34.248 -17.330 -99.200 -91.000 PHE 230 1.000 28.821 42.054 4.793 -99.200 -91.000 PHE 232 1.000 26.922 43.880 11.841 -99.200 -91.000 PHE 238 1.000 13.324 28.878 13.894 -99.200 -91.000 PHE 239 1.000 11.096 35.009 7.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxqA1 MET 139 HA -0.02 0.00 0.12 -0.75 4.52 3.86 1jxqA1 MET 139 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.05 1jxqA1 MET 139 HB3 -0.01 0.00 0.11 -0.04 2.03 2.09 1jxqA1 MET 139 HG2 -0.02 0.03 0.03 -0.04 2.63 2.63 1jxqA1 MET 139 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.52 1jxqA1 MET 139 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1jxqA1 GLY 140 H -0.02 0.16 0.07 -0.55 8.43 8.09 1jxqA1 GLY 140 HA2 -0.01 0.16 0.47 -0.51 4.01 4.11 1jxqA1 GLY 140 HA3 -0.02 -0.04 0.39 -0.51 4.01 3.83 1jxqA1 ALA 141 H -0.02 0.14 0.16 -0.55 8.40 8.15 1jxqA1 ALA 141 HA -0.02 0.17 0.48 -0.75 4.34 4.22 1jxqA1 ALA 141 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1jxqA1 LEU 142 H -0.03 0.12 0.06 -0.55 8.37 7.97 1jxqA1 LEU 142 HA -0.06 0.08 0.35 -0.75 4.35 3.97 1jxqA1 LEU 142 HB2 -0.03 0.01 0.14 -0.04 1.64 1.72 1jxqA1 LEU 142 HB3 -0.06 -0.04 0.06 -0.04 1.64 1.56 1jxqA1 LEU 142 HG -0.21 0.03 -0.18 -0.04 1.64 1.23 1jxqA1 LEU 142 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.88 1jxqA1 LEU 142 HD23 -0.06 0.03 0.05 -0.04 0.89 0.86 1jxqA1 GLU 143 H -0.07 -0.03 -0.60 -0.55 8.60 7.36 1jxqA1 GLU 143 HA -0.12 0.11 0.36 -0.75 4.29 3.88 1jxqA1 GLU 143 HB2 -0.05 0.05 -0.09 -0.04 2.09 1.96 1jxqA1 GLU 143 HB3 -0.05 0.09 -0.09 -0.04 1.99 1.89 1jxqA1 GLU 143 HG2 -0.04 0.24 0.04 -0.04 2.34 2.54 1jxqA1 GLU 143 HG3 -0.06 0.06 -0.00 -0.04 2.34 2.29 1jxqA1 SER 144 H -0.05 0.54 -0.15 -0.55 8.46 8.26 1jxqA1 SER 144 HA -0.04 0.03 0.36 -0.75 4.49 4.08 1jxqA1 SER 144 HB2 -0.03 0.12 0.09 -0.04 3.95 4.09 1jxqA1 SER 144 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 1jxqA1 LEU 145 H -0.07 0.38 -0.52 -0.55 8.37 7.62 1jxqA1 LEU 145 HA -0.02 0.01 0.44 -0.75 4.35 4.03 1jxqA1 LEU 145 HB2 -0.03 0.05 0.01 -0.04 1.64 1.63 1jxqA1 LEU 145 HB3 -0.09 0.11 0.12 -0.04 1.64 1.75 1jxqA1 LEU 145 HG 0.03 -0.03 -0.02 -0.04 1.64 1.57 1jxqA1 LEU 145 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.90 1jxqA1 LEU 145 HD23 0.15 -0.00 -0.21 -0.04 0.89 0.80 1jxqA1 ARG 146 H -0.24 0.76 0.10 -0.55 8.46 8.53 1jxqA1 ARG 146 HA -0.35 -0.04 0.31 -0.75 4.34 3.50 1jxqA1 ARG 146 HB2 -0.27 0.07 0.15 -0.04 1.90 1.81 1jxqA1 ARG 146 HB3 -0.30 0.00 -0.03 -0.04 1.80 1.42 1jxqA1 ARG 146 HG2 -1.43 -0.04 -0.03 -0.04 1.67 0.13 1jxqA1 ARG 146 HG3 -1.00 -0.02 0.05 -0.04 1.67 0.66 1jxqA1 ARG 146 HD2 -0.32 -0.10 -0.19 -0.04 3.22 2.57 1jxqA1 ARG 146 HD3 -0.28 0.01 -0.04 -0.04 3.22 2.87 1jxqA1 GLY 147 H -0.09 0.34 -0.59 -0.55 8.43 7.54 1jxqA1 GLY 147 HA2 -0.04 0.05 0.38 -0.51 4.01 3.89 1jxqA1 GLY 147 HA3 -0.05 -0.02 0.21 -0.51 4.01 3.65 1jxqA1 ASN 148 H -0.03 0.41 -0.22 -0.55 8.53 8.14 1jxqA1 ASN 148 HA -0.01 -0.00 0.61 -0.75 4.76 4.60 1jxqA1 ASN 148 HB2 -0.02 0.17 0.20 -0.04 2.88 3.20 1jxqA1 ASN 148 HB3 -0.01 0.04 0.28 -0.04 2.79 3.06 1jxqA1 ASN 148 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1jxqA1 ASN 148 HD22 -0.01 0.07 0.04 -0.04 7.74 7.79 1jxqA1 ALA 149 H -0.01 0.21 0.30 -0.55 8.40 8.36 1jxqA1 ALA 149 HA 0.00 0.30 0.40 -0.75 4.34 4.29 1jxqA1 ALA 149 HB3 0.01 -0.00 0.16 -0.04 1.41 1.53 1jxqA1 ASP 150 H -0.02 -0.05 -0.44 -0.55 8.40 7.35 1jxqA1 ASP 150 HA -0.03 0.18 0.64 -0.75 4.63 4.67 1jxqA1 ASP 150 HB2 -0.02 -0.05 0.03 -0.04 2.71 2.63 1jxqA1 ASP 150 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 1jxqA1 LEU 151 H -0.03 0.26 -0.09 -0.55 8.37 7.97 1jxqA1 LEU 151 HA -0.06 0.20 0.95 -0.75 4.35 4.69 1jxqA1 LEU 151 HB2 -0.01 0.14 0.12 -0.04 1.64 1.85 1jxqA1 LEU 151 HB3 -0.01 -0.09 0.09 -0.04 1.64 1.59 1jxqA1 LEU 151 HG -0.02 -0.08 -0.07 -0.04 1.64 1.43 1jxqA1 LEU 151 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1jxqA1 LEU 151 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.82 1jxqA1 ALA 152 H -0.04 0.58 0.07 -0.55 8.40 8.47 1jxqA1 ALA 152 HA -0.09 0.03 0.99 -0.75 4.34 4.52 1jxqA1 ALA 152 HB3 0.14 0.02 -0.12 -0.04 1.41 1.41 1jxqA1 TYR 153 H -0.04 0.51 0.20 -0.55 8.29 8.41 1jxqA1 TYR 153 HA 0.01 0.08 0.52 -0.75 4.56 4.42 1jxqA1 TYR 153 HB2 -0.03 -0.10 0.19 -0.04 3.06 3.08 1jxqA1 TYR 153 HB3 -0.00 0.11 0.01 -0.04 2.98 3.06 1jxqA1 TYR 153 HD2 -0.03 0.03 -0.07 -0.04 7.15 7.04 1jxqA1 TYR 153 HE2 0.01 0.05 0.00 -0.04 6.85 6.87 1jxqA1 ILE 154 H 0.12 0.15 0.23 -0.55 8.25 8.20 1jxqA1 ILE 154 HA 0.06 0.13 0.58 -0.75 4.18 4.19 1jxqA1 ILE 154 HB 0.05 -0.02 0.21 -0.04 1.89 2.09 1jxqA1 ILE 154 HG12 0.04 0.11 0.14 -0.04 1.49 1.74 1jxqA1 ILE 154 HG13 0.02 -0.08 0.07 -0.04 1.21 1.18 1jxqA1 ILE 154 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.70 1jxqA1 ILE 154 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 1jxqA1 LEU 155 H 0.04 0.24 0.14 -0.55 8.37 8.25 1jxqA1 LEU 155 HA 0.01 0.13 0.91 -0.75 4.35 4.64 1jxqA1 LEU 155 HB2 0.02 0.07 0.21 -0.04 1.64 1.90 1jxqA1 LEU 155 HB3 -0.02 0.00 0.09 -0.04 1.64 1.67 1jxqA1 LEU 155 HG -0.01 -0.00 -0.05 -0.04 1.64 1.53 1jxqA1 LEU 155 HD13 0.05 0.08 -0.41 -0.04 0.93 0.61 1jxqA1 LEU 155 HD23 0.01 0.06 0.01 -0.04 0.89 0.93 1jxqA1 SER 156 H 0.00 0.18 0.08 -0.55 8.46 8.17 1jxqA1 SER 156 HA -0.01 0.25 1.01 -0.75 4.49 4.99 1jxqA1 SER 156 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 1jxqA1 SER 156 HB3 0.01 -0.03 -0.12 -0.04 3.93 3.75 1jxqA1 MET 156 H -0.01 -0.00 0.07 -0.55 8.47 7.98 1jxqA1 MET 156 HA -0.00 0.07 0.59 -0.75 4.52 4.42 1jxqA1 MET 156 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.12 1jxqA1 MET 156 HB3 -0.01 0.16 0.10 -0.04 2.03 2.24 1jxqA1 MET 156 HG2 0.00 -0.12 -0.04 -0.04 2.63 2.43 1jxqA1 MET 156 HG3 0.00 0.14 -0.22 -0.04 2.56 2.44 1jxqA1 MET 156 HE3 0.01 0.02 0.04 -0.04 2.10 2.12 1jxqA1 GLU 161 H -0.00 0.18 0.12 -0.55 8.60 8.36 1jxqA1 GLU 161 HA 0.02 0.03 0.65 -0.75 4.29 4.24 1jxqA1 GLU 161 HB2 0.05 0.09 -0.17 -0.04 2.09 2.03 1jxqA1 GLU 161 HB3 0.02 -0.05 0.13 -0.04 1.99 2.04 1jxqA1 GLU 161 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.24 1jxqA1 GLU 161 HG3 -0.00 -0.01 -0.18 -0.04 2.34 2.10 1jxqA1 PRO 162 HA -0.00 0.11 0.38 -0.51 4.44 4.42 1jxqA1 PRO 162 HB2 -0.06 0.05 0.05 -0.04 2.28 2.28 1jxqA1 PRO 162 HB3 -0.04 -0.00 0.03 -0.04 2.02 1.97 1jxqA1 PRO 162 HG2 -0.08 0.01 -0.08 -0.04 2.03 1.84 1jxqA1 PRO 162 HG3 -0.05 -0.02 0.01 -0.04 2.03 1.93 1jxqA1 PRO 162 HD2 -0.03 0.10 0.36 -0.04 3.68 4.07 1jxqA1 PRO 162 HD3 -0.03 0.04 0.16 -0.04 3.65 3.78 1jxqA1 CYS 162 H -0.14 0.90 0.35 -0.55 8.50 9.06 1jxqA1 CYS 162 HA -0.16 0.07 0.43 -0.75 4.58 4.17 1jxqA1 CYS 162 HB2 -0.37 0.11 0.14 -0.04 2.97 2.80 1jxqA1 CYS 162 HB3 -1.27 -0.06 -0.07 -0.04 2.97 1.53 1jxqA1 GLY 163 H -0.21 0.25 0.16 -0.55 8.43 8.08 1jxqA1 GLY 163 HA2 -0.10 0.04 0.30 -0.51 4.01 3.74 1jxqA1 GLY 163 HA3 0.04 0.39 0.69 -0.51 4.01 4.63 1jxqA1 HIS 164 H 0.21 0.24 0.24 -0.55 8.41 8.55 1jxqA1 HIS 164 HA 0.15 0.17 0.82 -0.75 4.63 5.02 1jxqA1 HIS 164 HB2 0.19 0.01 0.10 -0.04 3.26 3.52 1jxqA1 HIS 164 HB3 0.10 0.01 0.01 -0.04 3.20 3.28 1jxqA1 HIS 164 HD2 0.23 0.05 -0.03 -0.04 6.97 7.18 1jxqA1 HIS 164 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 1jxqA1 CYS 165 H 0.17 0.70 0.29 -0.55 8.50 9.11 1jxqA1 CYS 165 HA -0.18 0.24 0.87 -0.75 4.58 4.75 1jxqA1 CYS 165 HB2 -0.22 0.05 -0.21 -0.04 2.97 2.54 1jxqA1 CYS 165 HB3 0.01 -0.03 -0.21 -0.04 2.97 2.70 1jxqA1 LEU 166 H -0.18 0.66 0.29 -0.55 8.37 8.59 1jxqA1 LEU 166 HA -0.04 0.28 1.17 -0.75 4.35 5.00 1jxqA1 LEU 166 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.63 1jxqA1 LEU 166 HB3 -0.06 0.02 0.19 -0.04 1.64 1.75 1jxqA1 LEU 166 HG -0.02 -0.09 -0.31 -0.04 1.64 1.18 1jxqA1 LEU 166 HD13 -0.01 0.03 -0.00 -0.04 0.93 0.90 1jxqA1 LEU 166 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.74 1jxqA1 ILE 167 H -0.05 0.70 0.31 -0.55 8.25 8.66 1jxqA1 ILE 167 HA -0.09 0.24 1.16 -0.75 4.18 4.74 1jxqA1 ILE 167 HB -0.04 -0.05 0.08 -0.04 1.89 1.83 1jxqA1 ILE 167 HG12 -0.17 0.01 -0.19 -0.04 1.49 1.09 1jxqA1 ILE 167 HG13 -0.16 -0.02 -0.42 -0.04 1.21 0.58 1jxqA1 ILE 167 HG23 -0.03 -0.03 -0.29 -0.04 0.93 0.55 1jxqA1 ILE 167 HD13 -0.03 0.02 -0.24 -0.04 0.88 0.58 1jxqA1 ILE 168 H -0.02 0.80 0.33 -0.55 8.25 8.80 1jxqA1 ILE 168 HA -0.01 0.33 1.07 -0.75 4.18 4.81 1jxqA1 ILE 168 HB 0.01 0.02 0.25 -0.04 1.89 2.13 1jxqA1 ILE 168 HG12 -0.00 0.04 -0.02 -0.04 1.49 1.46 1jxqA1 ILE 168 HG13 -0.00 0.02 -0.20 -0.04 1.21 0.99 1jxqA1 ILE 168 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 1jxqA1 ILE 168 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1jxqA1 ASN 169 H -0.02 0.55 0.16 -0.55 8.53 8.68 1jxqA1 ASN 169 HA -0.00 0.24 1.08 -0.75 4.76 5.33 1jxqA1 ASN 169 HB2 -0.01 0.04 -0.17 -0.04 2.88 2.70 1jxqA1 ASN 169 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.78 1jxqA1 ASN 169 HD21 -0.00 -0.12 -0.28 -0.04 7.03 6.58 1jxqA1 ASN 169 HD22 -0.01 0.03 -0.08 -0.04 7.74 7.64 1jxqA1 ASN 170 H -0.01 0.77 0.27 -0.55 8.53 9.02 1jxqA1 ASN 170 HA -0.16 -0.19 0.94 -0.75 4.76 4.60 1jxqA1 ASN 170 HB2 0.01 0.14 0.26 -0.04 2.88 3.25 1jxqA1 ASN 170 HB3 -0.55 -0.02 -0.03 -0.04 2.79 2.14 1jxqA1 ASN 170 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 1jxqA1 ASN 170 HD22 0.07 0.32 0.07 -0.04 7.74 8.16 1jxqA1 VAL 171 H -0.19 -0.00 0.25 -0.55 8.24 7.75 1jxqA1 VAL 171 HA 0.08 0.25 1.08 -0.75 4.13 4.79 1jxqA1 VAL 171 HB -0.03 0.03 0.05 -0.04 2.12 2.13 1jxqA1 VAL 171 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 1jxqA1 VAL 171 HG23 -0.01 0.03 -0.23 -0.04 0.95 0.69 1jxqA1 ASN 172 H -0.19 0.01 0.17 -0.55 8.53 7.97 1jxqA1 ASN 172 HA 0.06 0.17 0.93 -0.75 4.76 5.17 1jxqA1 ASN 172 HB2 -0.08 -0.02 0.21 -0.04 2.88 2.94 1jxqA1 ASN 172 HB3 -0.02 0.12 0.03 -0.04 2.79 2.88 1jxqA1 ASN 172 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 1jxqA1 ASN 172 HD22 -0.05 -0.01 0.07 -0.04 7.74 7.70 1jxqA1 PHE 173 H 0.39 0.22 0.02 -0.55 8.34 8.42 1jxqA1 PHE 173 HA 0.01 0.13 0.70 -0.75 4.62 4.71 1jxqA1 PHE 173 HB2 0.03 0.17 -0.05 -0.04 3.15 3.26 1jxqA1 PHE 173 HB3 -0.00 -0.03 0.07 -0.04 3.06 3.06 1jxqA1 PHE 173 HD2 0.06 0.08 -0.12 -0.04 7.28 7.26 1jxqA1 PHE 173 HE2 0.01 0.09 -0.15 -0.04 7.38 7.29 1jxqA1 PHE 173 HZ -0.08 -0.03 0.01 -0.04 7.32 7.19 1jxqA1 CYS 174 H 0.11 0.36 0.23 -0.55 8.50 8.65 1jxqA1 CYS 174 HA 0.03 0.11 0.40 -0.75 4.58 4.37 1jxqA1 CYS 174 HB2 0.02 -0.06 0.18 -0.04 2.97 3.06 1jxqA1 CYS 174 HB3 0.03 0.08 0.16 -0.04 2.97 3.19 1jxqA1 ARG 175 H 0.01 0.12 0.18 -0.55 8.46 8.22 1jxqA1 ARG 175 HA 0.01 0.18 0.52 -0.75 4.34 4.30 1jxqA1 ARG 175 HB2 0.01 0.02 0.14 -0.04 1.90 2.02 1jxqA1 ARG 175 HB3 0.00 -0.04 0.13 -0.04 1.80 1.85 1jxqA1 ARG 175 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.55 1jxqA1 ARG 175 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 1jxqA1 ARG 175 HD2 0.00 -0.00 0.02 -0.04 3.22 3.19 1jxqA1 ARG 175 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1jxqA1 GLU 175 H 0.00 0.04 0.03 -0.55 8.60 8.12 1jxqA1 GLU 175 HA -0.02 0.11 0.32 -0.75 4.29 3.94 1jxqA1 GLU 175 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1jxqA1 GLU 175 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.93 1jxqA1 GLU 175 HG2 -0.02 0.06 -0.09 -0.04 2.34 2.26 1jxqA1 GLU 175 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1jxqA1 SER 175 H -0.01 -0.06 -0.82 -0.55 8.46 7.02 1jxqA1 SER 175 HA -0.08 0.08 0.30 -0.75 4.49 4.04 1jxqA1 SER 175 HB2 0.01 0.38 0.01 -0.04 3.95 4.31 1jxqA1 SER 175 HB3 -0.11 -0.12 -0.05 -0.04 3.93 3.61 1jxqA1 GLY 175 H -0.06 0.30 -0.07 -0.55 8.43 8.06 1jxqA1 GLY 175 HA2 -0.07 0.02 0.28 -0.51 4.01 3.72 1jxqA1 GLY 175 HA3 -0.11 0.17 0.72 -0.51 4.01 4.28 1jxqA1 LEU 176 H -0.17 -0.05 -0.33 -0.55 8.37 7.28 1jxqA1 LEU 176 HA -0.48 0.06 0.49 -0.75 4.35 3.66 1jxqA1 LEU 176 HB2 -0.27 -0.06 0.02 -0.04 1.64 1.28 1jxqA1 LEU 176 HB3 -0.93 0.04 -0.01 -0.04 1.64 0.70 1jxqA1 LEU 176 HG -0.43 0.04 -0.13 -0.04 1.64 1.08 1jxqA1 LEU 176 HD13 -0.52 -0.02 -0.05 -0.04 0.93 0.30 1jxqA1 LEU 176 HD23 -0.82 0.01 -0.05 -0.04 0.89 -0.01 1jxqA1 ARG 177 H -0.30 0.08 0.15 -0.55 8.46 7.83 1jxqA1 ARG 177 HA 0.00 0.14 0.57 -0.75 4.34 4.30 1jxqA1 ARG 177 HB2 0.02 -0.03 0.03 -0.04 1.90 1.88 1jxqA1 ARG 177 HB3 0.02 0.01 0.11 -0.04 1.80 1.89 1jxqA1 ARG 177 HG2 -0.05 0.05 0.01 -0.04 1.67 1.64 1jxqA1 ARG 177 HG3 -0.13 0.02 0.09 -0.04 1.67 1.62 1jxqA1 ARG 177 HD2 -0.07 -0.00 0.04 -0.04 3.22 3.15 1jxqA1 ARG 177 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.19 1jxqA1 THR 178 H 0.07 0.12 0.19 -0.55 8.28 8.11 1jxqA1 THR 178 HA 0.23 0.24 0.68 -0.75 4.39 4.78 1jxqA1 THR 178 HB 0.06 -0.04 0.19 -0.04 4.32 4.49 1jxqA1 THR 178 HG23 0.06 -0.02 -0.16 -0.04 1.22 1.06 1jxqA1 ARG 179 H 0.19 0.52 0.32 -0.55 8.46 8.93 1jxqA1 ARG 179 HA 0.00 0.15 0.51 -0.75 4.34 4.24 1jxqA1 ARG 179 HB2 0.06 -0.04 0.33 -0.04 1.90 2.21 1jxqA1 ARG 179 HB3 -0.04 -0.06 0.12 -0.04 1.80 1.77 1jxqA1 ARG 179 HG2 -0.47 0.02 -0.06 -0.04 1.67 1.12 1jxqA1 ARG 179 HG3 0.08 0.11 0.11 -0.04 1.67 1.93 1jxqA1 ARG 179 HD2 -0.84 -0.11 -0.10 -0.04 3.22 2.14 1jxqA1 ARG 179 HD3 0.11 0.30 0.10 -0.04 3.22 3.69 1jxqA1 THR 180 H 0.04 0.58 -0.03 -0.55 8.28 8.31 1jxqA1 THR 180 HA 0.03 -0.08 0.39 -0.75 4.39 3.97 1jxqA1 THR 180 HB 0.03 0.04 0.17 -0.04 4.32 4.52 1jxqA1 THR 180 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1jxqA1 GLY 181 H 0.02 0.06 0.24 -0.55 8.43 8.20 1jxqA1 GLY 181 HA2 0.03 0.08 0.34 -0.51 4.01 3.95 1jxqA1 GLY 181 HA3 0.03 0.28 0.81 -0.51 4.01 4.62 1jxqA1 SER 182 H 0.02 0.56 0.03 -0.55 8.46 8.52 1jxqA1 SER 182 HA 0.02 0.02 0.38 -0.75 4.49 4.16 1jxqA1 SER 182 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.85 1jxqA1 SER 182 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 1jxqA1 ASN 183 H 0.01 0.10 -0.17 -0.55 8.53 7.92 1jxqA1 ASN 183 HA 0.00 0.08 0.39 -0.75 4.76 4.48 1jxqA1 ASN 183 HB2 0.01 0.01 0.02 -0.04 2.88 2.88 1jxqA1 ASN 183 HB3 0.00 0.09 0.00 -0.04 2.79 2.85 1jxqA1 ASN 183 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 1jxqA1 ASN 183 HD22 0.00 0.07 -0.01 -0.04 7.74 7.76 1jxqA1 ILE 184 H 0.02 0.24 -0.35 -0.55 8.25 7.61 1jxqA1 ILE 184 HA 0.01 0.11 0.40 -0.75 4.18 3.94 1jxqA1 ILE 184 HB 0.01 0.06 0.01 -0.04 1.89 1.93 1jxqA1 ILE 184 HG12 0.03 0.14 -0.07 -0.04 1.49 1.55 1jxqA1 ILE 184 HG13 0.02 -0.01 -0.55 -0.04 1.21 0.63 1jxqA1 ILE 184 HG23 0.02 0.00 -0.04 -0.04 0.93 0.87 1jxqA1 ILE 184 HD13 0.04 0.06 -0.51 -0.04 0.88 0.43 1jxqA1 ASP 185 H 0.02 0.20 -0.30 -0.55 8.40 7.77 1jxqA1 ASP 185 HA 0.00 0.08 0.40 -0.75 4.63 4.36 1jxqA1 ASP 185 HB2 0.02 0.17 0.23 -0.04 2.71 3.09 1jxqA1 ASP 185 HB3 0.02 -0.02 0.00 -0.04 2.70 2.66 1jxqA1 CYS 186 H 0.01 0.80 0.03 -0.55 8.50 8.80 1jxqA1 CYS 186 HA -0.00 -0.00 0.27 -0.75 4.58 4.09 1jxqA1 CYS 186 HB2 0.00 -0.01 0.01 -0.04 2.97 2.94 1jxqA1 CYS 186 HB3 -0.00 0.09 0.14 -0.04 2.97 3.15 1jxqA1 GLU 187 H -0.00 0.53 -0.20 -0.55 8.60 8.39 1jxqA1 GLU 187 HA 0.00 0.02 0.42 -0.75 4.29 3.97 1jxqA1 GLU 187 HB2 -0.00 0.08 0.04 -0.04 2.09 2.16 1jxqA1 GLU 187 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.95 1jxqA1 GLU 187 HG2 0.00 0.26 0.09 -0.04 2.34 2.65 1jxqA1 GLU 187 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1jxqA1 LYS 188 H -0.01 0.44 -0.26 -0.55 8.42 8.04 1jxqA1 LYS 188 HA -0.03 0.04 0.38 -0.75 4.32 3.95 1jxqA1 LYS 188 HB2 -0.04 0.09 0.17 -0.04 1.87 2.06 1jxqA1 LYS 188 HB3 -0.07 -0.04 -0.04 -0.04 1.79 1.60 1jxqA1 LYS 188 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 1jxqA1 LYS 188 HG3 -0.01 0.20 0.10 -0.04 1.46 1.71 1jxqA1 LYS 188 HD2 -0.01 -0.08 -0.10 -0.04 1.69 1.46 1jxqA1 LYS 188 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.53 1jxqA1 LYS 188 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1jxqA1 LYS 188 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 1jxqA1 LEU 189 H -0.02 0.54 -0.23 -0.55 8.37 8.11 1jxqA1 LEU 189 HA -0.08 0.02 0.38 -0.75 4.35 3.92 1jxqA1 LEU 189 HB2 0.02 0.13 0.04 -0.04 1.64 1.78 1jxqA1 LEU 189 HB3 0.16 -0.04 -0.09 -0.04 1.64 1.63 1jxqA1 LEU 189 HG -0.05 0.12 -0.01 -0.04 1.64 1.66 1jxqA1 LEU 189 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.73 1jxqA1 LEU 189 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 1jxqA1 ARG 190 H 0.02 0.55 -0.10 -0.55 8.46 8.37 1jxqA1 ARG 190 HA 0.05 -0.02 0.29 -0.75 4.34 3.90 1jxqA1 ARG 190 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 1jxqA1 ARG 190 HB3 0.01 0.08 0.16 -0.04 1.80 2.01 1jxqA1 ARG 190 HG2 0.03 0.03 -0.17 -0.04 1.67 1.51 1jxqA1 ARG 190 HG3 0.02 -0.06 -0.09 -0.04 1.67 1.50 1jxqA1 ARG 190 HD2 0.01 0.03 -0.06 -0.04 3.22 3.15 1jxqA1 ARG 190 HD3 0.01 0.03 -0.06 -0.04 3.22 3.15 1jxqA1 ARG 191 H 0.00 0.73 -0.16 -0.55 8.46 8.48 1jxqA1 ARG 191 HA 0.01 0.01 0.36 -0.75 4.34 3.97 1jxqA1 ARG 191 HB2 -0.02 0.14 0.13 -0.04 1.90 2.10 1jxqA1 ARG 191 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.70 1jxqA1 ARG 191 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.59 1jxqA1 ARG 191 HG3 -0.00 0.11 0.04 -0.04 1.67 1.77 1jxqA1 ARG 191 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1jxqA1 ARG 191 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.10 1jxqA1 ARG 192 H -0.06 0.52 -0.17 -0.55 8.46 8.20 1jxqA1 ARG 192 HA -0.12 0.04 0.44 -0.75 4.34 3.95 1jxqA1 ARG 192 HB2 -0.20 0.09 0.08 -0.04 1.90 1.82 1jxqA1 ARG 192 HB3 -0.36 -0.03 0.17 -0.04 1.80 1.53 1jxqA1 ARG 192 HG2 -0.51 -0.07 -0.10 -0.04 1.67 0.95 1jxqA1 ARG 192 HG3 -0.63 -0.00 -0.26 -0.04 1.67 0.73 1jxqA1 ARG 192 HD2 -0.04 -0.01 -0.14 -0.04 3.22 2.99 1jxqA1 ARG 192 HD3 -0.13 -0.00 0.01 -0.04 3.22 3.05 1jxqA1 PHE 193 H 0.03 0.75 -0.01 -0.55 8.34 8.56 1jxqA1 PHE 193 HA -0.05 0.05 0.37 -0.75 4.62 4.24 1jxqA1 PHE 193 HB2 -0.11 0.10 -0.02 -0.04 3.15 3.08 1jxqA1 PHE 193 HB3 -0.14 -0.03 -0.10 -0.04 3.06 2.76 1jxqA1 PHE 193 HD2 -0.48 0.14 -0.09 -0.04 7.28 6.82 1jxqA1 PHE 193 HE2 -0.43 -0.03 -0.11 -0.04 7.38 6.77 1jxqA1 PHE 193 HZ -1.33 -0.04 -0.13 -0.04 7.32 5.78 1jxqA1 SER 194 H 0.09 0.36 -0.47 -0.55 8.46 7.89 1jxqA1 SER 194 HA 0.13 0.17 0.50 -0.75 4.49 4.53 1jxqA1 SER 194 HB2 0.04 0.11 0.12 -0.04 3.95 4.18 1jxqA1 SER 194 HB3 0.04 -0.05 0.06 -0.04 3.93 3.94 1jxqA1 SER 195 H 0.03 0.43 -0.19 -0.55 8.46 8.19 1jxqA1 SER 195 HA 0.05 -0.02 0.43 -0.75 4.49 4.20 1jxqA1 SER 195 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.05 1jxqA1 SER 195 HB3 -0.03 0.34 0.30 -0.04 3.93 4.50 1jxqA1 LEU 196 H 0.10 0.21 -0.37 -0.55 8.37 7.76 1jxqA1 LEU 196 HA 0.14 0.36 0.64 -0.75 4.35 4.74 1jxqA1 LEU 196 HB2 0.24 -0.04 0.06 -0.04 1.64 1.85 1jxqA1 LEU 196 HB3 0.20 -0.08 0.13 -0.04 1.64 1.84 1jxqA1 LEU 196 HG -0.18 0.23 -0.05 -0.04 1.64 1.60 1jxqA1 LEU 196 HD13 -0.92 -0.05 -0.10 -0.04 0.93 -0.19 1jxqA1 LEU 196 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.61 1jxqA1 HIS 197 H 0.31 0.35 -0.82 -0.55 8.41 7.70 1jxqA1 HIS 197 HA 0.03 0.12 0.31 -0.75 4.63 4.33 1jxqA1 HIS 197 HB2 -0.08 0.14 -0.01 -0.04 3.26 3.28 1jxqA1 HIS 197 HB3 -0.07 -0.20 0.27 -0.04 3.20 3.15 1jxqA1 HIS 197 HD2 0.03 0.29 -0.11 -0.04 6.97 7.14 1jxqA1 HIS 197 HE1 0.00 -0.02 -0.08 -0.04 7.75 7.61 1jxqA1 PHE 198 H 0.39 0.55 -0.04 -0.55 8.34 8.68 1jxqA1 PHE 198 HA 0.08 0.07 0.90 -0.75 4.62 4.92 1jxqA1 PHE 198 HB2 0.18 0.06 -0.16 -0.04 3.15 3.19 1jxqA1 PHE 198 HB3 0.08 -0.06 -0.30 -0.04 3.06 2.75 1jxqA1 PHE 198 HD2 0.14 0.07 -0.43 -0.04 7.28 7.03 1jxqA1 PHE 198 HE2 0.28 -0.01 -0.27 -0.04 7.38 7.34 1jxqA1 PHE 198 HZ 0.32 -0.03 -0.18 -0.04 7.32 7.39 1jxqA1 MET 199 H 0.16 0.77 0.31 -0.55 8.47 9.15 1jxqA1 MET 199 HA 0.08 0.11 0.76 -0.75 4.52 4.71 1jxqA1 MET 199 HB2 0.05 -0.06 0.21 -0.04 2.15 2.31 1jxqA1 MET 199 HB3 0.08 -0.01 0.05 -0.04 2.03 2.11 1jxqA1 MET 199 HG2 -0.00 0.01 -0.03 -0.04 2.63 2.57 1jxqA1 MET 199 HG3 -0.05 0.03 -0.04 -0.04 2.56 2.46 1jxqA1 MET 199 HE3 -0.55 -0.00 -0.21 -0.04 2.10 1.29 1jxqA1 VAL 200 H 0.10 0.23 0.02 -0.55 8.24 8.03 1jxqA1 VAL 200 HA 0.05 0.23 0.74 -0.75 4.13 4.40 1jxqA1 VAL 200 HB 0.06 -0.01 0.03 -0.04 2.12 2.16 1jxqA1 VAL 200 HG13 0.00 -0.05 -0.22 -0.04 0.97 0.67 1jxqA1 VAL 200 HG23 0.13 0.08 -0.23 -0.04 0.95 0.89 1jxqA1 GLU 201 H 0.01 0.51 0.29 -0.55 8.60 8.86 1jxqA1 GLU 201 HA 0.02 0.10 0.83 -0.75 4.29 4.49 1jxqA1 GLU 201 HB2 0.04 0.07 -0.07 -0.04 2.09 2.09 1jxqA1 GLU 201 HB3 0.02 0.06 0.18 -0.04 1.99 2.22 1jxqA1 GLU 201 HG2 -0.00 -0.08 -0.31 -0.04 2.34 1.91 1jxqA1 GLU 201 HG3 0.01 0.01 -0.03 -0.04 2.34 2.28 1jxqA1 VAL 202 H 0.00 0.19 0.13 -0.55 8.24 8.01 1jxqA1 VAL 202 HA -0.02 0.25 1.07 -0.75 4.13 4.68 1jxqA1 VAL 202 HB -0.00 0.00 0.10 -0.04 2.12 2.17 1jxqA1 VAL 202 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.68 1jxqA1 VAL 202 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 1jxqA1 LYS 203 H -0.02 0.75 0.35 -0.55 8.42 8.96 1jxqA1 LYS 203 HA -0.01 0.14 0.89 -0.75 4.32 4.58 1jxqA1 LYS 203 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1jxqA1 LYS 203 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.71 1jxqA1 LYS 203 HG2 -0.01 0.09 -0.10 -0.04 1.46 1.40 1jxqA1 LYS 203 HG3 -0.01 -0.00 -0.43 -0.04 1.46 0.97 1jxqA1 LYS 203 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.56 1jxqA1 LYS 203 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1jxqA1 LYS 203 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1jxqA1 LYS 203 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.87 1jxqA1 GLY 204 H -0.02 0.19 0.11 -0.55 8.43 8.16 1jxqA1 GLY 204 HA2 -0.04 0.12 0.85 -0.51 4.01 4.43 1jxqA1 GLY 204 HA3 -0.03 0.02 0.35 -0.51 4.01 3.84 1jxqA1 ASP 205 H -0.09 0.37 0.26 -0.55 8.40 8.40 1jxqA1 ASP 205 HA -0.17 -0.11 0.45 -0.75 4.63 4.05 1jxqA1 ASP 205 HB2 -0.07 0.13 0.01 -0.04 2.71 2.74 1jxqA1 ASP 205 HB3 -0.12 0.07 0.16 -0.04 2.70 2.76 1jxqA1 LEU 206 H -0.08 0.12 0.00 -0.55 8.37 7.86 1jxqA1 LEU 206 HA -0.04 0.24 0.94 -0.75 4.35 4.74 1jxqA1 LEU 206 HB2 -0.02 -0.03 -0.06 -0.04 1.64 1.48 1jxqA1 LEU 206 HB3 -0.02 -0.03 -0.13 -0.04 1.64 1.43 1jxqA1 LEU 206 HG -0.03 -0.01 -0.61 -0.04 1.64 0.94 1jxqA1 LEU 206 HD13 -0.01 0.01 -0.18 -0.04 0.93 0.71 1jxqA1 LEU 206 HD23 -0.02 0.04 -0.12 -0.04 0.89 0.74 1jxqA1 THR 207 H -0.02 0.25 0.17 -0.55 8.28 8.13 1jxqA1 THR 207 HA 0.00 -0.23 0.55 -0.75 4.39 3.96 1jxqA1 THR 207 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 1jxqA1 THR 207 HG23 -0.01 0.06 0.06 -0.04 1.22 1.29 1jxqA1 ALA 208 H 0.04 0.08 0.20 -0.55 8.40 8.17 1jxqA1 ALA 208 HA 0.03 0.15 0.34 -0.75 4.34 4.11 1jxqA1 ALA 208 HB3 0.04 0.09 -0.00 -0.04 1.41 1.49 1jxqA1 LYS 209 H 0.01 0.04 -0.21 -0.55 8.42 7.70 1jxqA1 LYS 209 HA 0.00 0.13 0.33 -0.75 4.32 4.02 1jxqA1 LYS 209 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 1jxqA1 LYS 209 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 1jxqA1 LYS 209 HG2 -0.00 0.03 -0.14 -0.04 1.46 1.30 1jxqA1 LYS 209 HG3 -0.00 0.04 0.02 -0.04 1.46 1.48 1jxqA1 LYS 209 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1jxqA1 LYS 209 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1jxqA1 LYS 209 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1jxqA1 LYS 209 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1jxqA1 LYS 210 H -0.00 0.03 -0.28 -0.55 8.42 7.62 1jxqA1 LYS 210 HA -0.01 0.12 0.45 -0.75 4.32 4.14 1jxqA1 LYS 210 HB2 -0.01 -0.10 0.11 -0.04 1.87 1.83 1jxqA1 LYS 210 HB3 -0.01 0.08 0.02 -0.04 1.79 1.84 1jxqA1 LYS 210 HG2 -0.01 0.09 0.02 -0.04 1.46 1.52 1jxqA1 LYS 210 HG3 -0.01 -0.10 0.04 -0.04 1.46 1.35 1jxqA1 LYS 210 HD2 -0.02 -0.13 0.11 -0.04 1.69 1.62 1jxqA1 LYS 210 HD3 -0.01 0.09 0.04 -0.04 1.68 1.76 1jxqA1 LYS 210 HE2 -0.01 0.05 0.02 -0.04 2.99 3.01 1jxqA1 LYS 210 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.92 1jxqA1 MET 211 H 0.00 0.43 -0.33 -0.55 8.47 8.02 1jxqA1 MET 211 HA 0.01 0.03 0.34 -0.75 4.52 4.15 1jxqA1 MET 211 HB2 0.02 0.20 0.16 -0.04 2.15 2.49 1jxqA1 MET 211 HB3 0.02 0.01 -0.07 -0.04 2.03 1.95 1jxqA1 MET 211 HG2 0.01 -0.02 -0.08 -0.04 2.63 2.50 1jxqA1 MET 211 HG3 0.01 0.03 -0.22 -0.04 2.56 2.34 1jxqA1 MET 211 HE3 0.03 0.00 -0.18 -0.04 2.10 1.91 1jxqA1 VAL 212 H 0.00 0.46 -0.03 -0.55 8.24 8.12 1jxqA1 VAL 212 HA 0.00 0.03 0.29 -0.75 4.13 3.70 1jxqA1 VAL 212 HB -0.01 0.11 0.08 -0.04 2.12 2.27 1jxqA1 VAL 212 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1jxqA1 VAL 212 HG23 -0.00 0.03 0.01 -0.04 0.95 0.94 1jxqA1 LEU 213 H -0.01 0.34 -0.43 -0.55 8.37 7.73 1jxqA1 LEU 213 HA -0.02 0.03 0.37 -0.75 4.35 3.97 1jxqA1 LEU 213 HB2 -0.01 0.10 0.19 -0.04 1.64 1.88 1jxqA1 LEU 213 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 1jxqA1 LEU 213 HG -0.01 0.19 0.06 -0.04 1.64 1.84 1jxqA1 LEU 213 HD13 -0.01 -0.05 -0.07 -0.04 0.93 0.76 1jxqA1 LEU 213 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1jxqA1 ALA 214 H -0.00 0.62 -0.05 -0.55 8.40 8.42 1jxqA1 ALA 214 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1jxqA1 ALA 214 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1jxqA1 LEU 215 H 0.02 0.61 -0.13 -0.55 8.37 8.32 1jxqA1 LEU 215 HA 0.13 0.02 0.40 -0.75 4.35 4.15 1jxqA1 LEU 215 HB2 0.02 0.05 0.08 -0.04 1.64 1.75 1jxqA1 LEU 215 HB3 0.07 0.03 -0.02 -0.04 1.64 1.68 1jxqA1 LEU 215 HG 0.07 0.04 -0.04 -0.04 1.64 1.66 1jxqA1 LEU 215 HD13 0.10 -0.04 -0.15 -0.04 0.93 0.80 1jxqA1 LEU 215 HD23 0.25 0.01 -0.07 -0.04 0.89 1.03 1jxqA1 LEU 216 H -0.04 0.62 -0.15 -0.55 8.37 8.25 1jxqA1 LEU 216 HA -0.15 0.06 0.41 -0.75 4.35 3.91 1jxqA1 LEU 216 HB2 -0.04 0.08 0.19 -0.04 1.64 1.83 1jxqA1 LEU 216 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.47 1jxqA1 LEU 216 HG -0.06 0.04 0.01 -0.04 1.64 1.58 1jxqA1 LEU 216 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.74 1jxqA1 LEU 216 HD23 -0.09 0.00 0.01 -0.04 0.89 0.78 1jxqA1 GLU 217 H -0.03 0.52 -0.14 -0.55 8.60 8.40 1jxqA1 GLU 217 HA -0.03 0.04 0.41 -0.75 4.29 3.95 1jxqA1 GLU 217 HB2 -0.02 0.04 0.12 -0.04 2.09 2.18 1jxqA1 GLU 217 HB3 -0.02 0.08 0.08 -0.04 1.99 2.08 1jxqA1 GLU 217 HG2 -0.04 0.02 -0.08 -0.04 2.34 2.20 1jxqA1 GLU 217 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.24 1jxqA1 LEU 218 H 0.00 0.44 -0.22 -0.55 8.37 8.05 1jxqA1 LEU 218 HA -0.01 -0.01 0.36 -0.75 4.35 3.93 1jxqA1 LEU 218 HB2 0.08 -0.02 0.08 -0.04 1.64 1.74 1jxqA1 LEU 218 HB3 0.21 0.14 0.13 -0.04 1.64 2.08 1jxqA1 LEU 218 HG 0.43 0.06 -0.26 -0.04 1.64 1.83 1jxqA1 LEU 218 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 1jxqA1 LEU 218 HD23 0.12 -0.02 -0.09 -0.04 0.89 0.86 1jxqA1 ALA 219 H -0.10 0.46 -0.18 -0.55 8.40 8.03 1jxqA1 ALA 219 HA 0.22 0.02 0.37 -0.75 4.34 4.19 1jxqA1 ALA 219 HB3 -0.48 0.01 -0.02 -0.04 1.41 0.88 1jxqA1 ARG 220 H -0.03 0.32 -0.38 -0.55 8.46 7.81 1jxqA1 ARG 220 HA -0.01 0.04 0.44 -0.75 4.34 4.05 1jxqA1 ARG 220 HB2 -0.04 0.19 0.17 -0.04 1.90 2.18 1jxqA1 ARG 220 HB3 -0.03 0.07 0.11 -0.04 1.80 1.90 1jxqA1 ARG 220 HG2 -0.02 -0.02 0.15 -0.04 1.67 1.74 1jxqA1 ARG 220 HG3 -0.02 -0.03 0.08 -0.04 1.67 1.66 1jxqA1 ARG 220 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1jxqA1 ARG 220 HD3 -0.02 -0.08 0.01 -0.04 3.22 3.09 1jxqA1 GLN 221 H 0.02 0.32 -0.82 -0.55 8.47 7.45 1jxqA1 GLN 221 HA -0.08 0.05 0.66 -0.75 4.36 4.24 1jxqA1 GLN 221 HB2 -0.33 0.21 0.04 -0.04 2.15 2.03 1jxqA1 GLN 221 HB3 -0.24 -0.17 0.06 -0.04 2.02 1.63 1jxqA1 GLN 221 HG2 -0.10 -0.08 -0.05 -0.04 2.40 2.13 1jxqA1 GLN 221 HG3 -0.11 0.35 0.05 -0.04 2.39 2.65 1jxqA1 GLN 221 HE21 -0.33 -0.08 -0.05 -0.04 6.97 6.47 1jxqA1 GLN 221 HE22 -0.19 0.02 -0.09 -0.04 7.69 7.39 1jxqA1 ASP 222 H -0.12 0.11 0.12 -0.55 8.40 7.96 1jxqA1 ASP 222 HA -0.02 0.17 0.83 -0.75 4.63 4.86 1jxqA1 ASP 222 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 1jxqA1 ASP 222 HB3 -0.02 -0.01 0.24 -0.04 2.70 2.86 1jxqA1 HIS 224 H 0.12 0.29 0.06 -0.55 8.41 8.33 1jxqA1 HIS 224 HA 0.10 0.08 0.61 -0.75 4.63 4.67 1jxqA1 HIS 224 HB2 0.08 0.16 -0.21 -0.04 3.26 3.25 1jxqA1 HIS 224 HB3 0.09 0.01 0.05 -0.04 3.20 3.30 1jxqA1 HIS 224 HD2 0.10 0.09 -0.09 -0.04 6.97 7.02 1jxqA1 HIS 224 HE1 0.18 -0.10 -0.08 -0.04 7.75 7.70 1jxqA1 GLY 225 H 0.06 -0.01 -0.43 -0.55 8.43 7.50 1jxqA1 GLY 225 HA2 0.07 0.19 0.45 -0.51 4.01 4.21 1jxqA1 GLY 225 HA3 0.04 -0.05 0.30 -0.51 4.01 3.79 1jxqA1 ALA 226 H 0.03 0.07 -0.20 -0.55 8.40 7.76 1jxqA1 ALA 226 HA 0.02 0.17 0.71 -0.75 4.34 4.48 1jxqA1 ALA 226 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1jxqA1 LEU 227 H 0.06 0.47 -0.55 -0.55 8.37 7.79 1jxqA1 LEU 227 HA -0.01 0.22 0.87 -0.75 4.35 4.67 1jxqA1 LEU 227 HB2 0.13 0.11 0.09 -0.04 1.64 1.93 1jxqA1 LEU 227 HB3 0.04 0.04 0.27 -0.04 1.64 1.94 1jxqA1 LEU 227 HG 0.01 -0.16 -0.32 -0.04 1.64 1.13 1jxqA1 LEU 227 HD13 -0.05 -0.07 0.00 -0.04 0.93 0.77 1jxqA1 LEU 227 HD23 -0.08 0.05 -0.30 -0.04 0.89 0.52 1jxqA1 ASP 228 H -0.02 0.62 0.41 -0.55 8.40 8.86 1jxqA1 ASP 228 HA 0.01 0.27 1.10 -0.75 4.63 5.25 1jxqA1 ASP 228 HB2 -0.03 0.00 0.19 -0.04 2.71 2.83 1jxqA1 ASP 228 HB3 -0.00 0.01 0.17 -0.04 2.70 2.84 1jxqA1 CYS 229 H 0.03 0.31 0.28 -0.55 8.50 8.57 1jxqA1 CYS 229 HA -0.00 0.29 0.71 -0.75 4.58 4.82 1jxqA1 CYS 229 HB2 0.04 0.07 -0.33 -0.04 2.97 2.71 1jxqA1 CYS 229 HB3 0.20 -0.07 -0.16 -0.04 2.97 2.89 1jxqA1 CYS 230 H 0.01 0.56 0.33 -0.55 8.50 8.85 1jxqA1 CYS 230 HA 0.11 0.20 0.84 -0.75 4.58 4.97 1jxqA1 CYS 230 HB2 -0.17 0.06 -0.16 -0.04 2.97 2.66 1jxqA1 CYS 230 HB3 -0.28 -0.04 0.10 -0.04 2.97 2.70 1jxqA1 VAL 231 H -0.11 0.65 0.32 -0.55 8.24 8.55 1jxqA1 VAL 231 HA -0.26 0.25 1.14 -0.75 4.13 4.50 1jxqA1 VAL 231 HB -0.65 -0.03 0.11 -0.04 2.12 1.50 1jxqA1 VAL 231 HG13 -0.77 -0.04 -0.26 -0.04 0.97 -0.14 1jxqA1 VAL 231 HG23 -0.39 0.00 -0.18 -0.04 0.95 0.34 1jxqA1 VAL 232 H -0.37 0.65 0.34 -0.55 8.24 8.32 1jxqA1 VAL 232 HA -0.24 0.18 1.07 -0.75 4.13 4.38 1jxqA1 VAL 232 HB -0.72 0.05 0.13 -0.04 2.12 1.54 1jxqA1 VAL 232 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.66 1jxqA1 VAL 232 HG23 -0.40 0.01 -0.14 -0.04 0.95 0.37 1jxqA1 VAL 233 H -0.14 0.92 0.45 -0.55 8.24 8.92 1jxqA1 VAL 233 HA 0.07 0.24 1.13 -0.75 4.13 4.81 1jxqA1 VAL 233 HB -0.12 -0.08 0.10 -0.04 2.12 1.98 1jxqA1 VAL 233 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.81 1jxqA1 VAL 233 HG23 -0.36 0.00 -0.19 -0.04 0.95 0.37 1jxqA1 ILE 234 H 0.07 0.54 0.31 -0.55 8.25 8.62 1jxqA1 ILE 234 HA 0.02 0.19 1.05 -0.75 4.18 4.69 1jxqA1 ILE 234 HB 0.04 -0.02 0.07 -0.04 1.89 1.94 1jxqA1 ILE 234 HG12 0.03 0.01 -0.05 -0.04 1.49 1.43 1jxqA1 ILE 234 HG13 0.03 -0.03 -0.68 -0.04 1.21 0.50 1jxqA1 ILE 234 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.68 1jxqA1 ILE 234 HD13 0.05 -0.00 -0.16 -0.04 0.88 0.73 1jxqA1 LEU 235 H 0.03 0.91 0.40 -0.55 8.37 9.16 1jxqA1 LEU 235 HA 0.05 0.20 1.00 -0.75 4.35 4.84 1jxqA1 LEU 235 HB2 0.02 -0.14 0.29 -0.04 1.64 1.78 1jxqA1 LEU 235 HB3 0.03 -0.03 0.10 -0.04 1.64 1.70 1jxqA1 LEU 235 HG 0.02 0.06 -0.15 -0.04 1.64 1.52 1jxqA1 LEU 235 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1jxqA1 LEU 235 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 1jxqA1 SER 236 H 0.03 0.69 0.37 -0.55 8.46 9.00 1jxqA1 SER 236 HA 0.11 0.10 0.50 -0.75 4.49 4.45 1jxqA1 SER 236 HB2 0.11 0.13 0.04 -0.04 3.95 4.19 1jxqA1 SER 236 HB3 0.11 -0.01 -0.23 -0.04 3.93 3.77 1jxqA1 HIS 237 H 0.20 0.13 0.20 -0.55 8.41 8.38 1jxqA1 HIS 237 HA -0.04 0.04 0.71 -0.75 4.63 4.58 1jxqA1 HIS 237 HB2 -0.15 -0.02 0.11 -0.04 3.26 3.16 1jxqA1 HIS 237 HB3 -0.03 0.09 0.10 -0.04 3.20 3.31 1jxqA1 HIS 237 HD2 -2.52 -0.03 -0.03 -0.04 6.97 4.34 1jxqA1 HIS 237 HE1 -0.20 -0.00 -0.02 -0.04 7.75 7.48 1jxqA1 GLY 238 H 0.12 0.16 0.30 -0.55 8.43 8.47 1jxqA1 GLY 238 HA2 -0.15 -0.00 0.70 -0.51 4.01 4.05 1jxqA1 GLY 238 HA3 -0.03 0.15 0.39 -0.51 4.01 4.01 1jxqA1 CYS 239 H -0.15 0.46 0.30 -0.55 8.50 8.57 1jxqA1 CYS 239 HA -0.06 0.03 0.09 -0.75 4.58 3.89 1jxqA1 CYS 239 HB2 -0.03 -0.10 0.09 -0.04 2.97 2.89 1jxqA1 CYS 239 HB3 0.06 0.19 -0.13 -0.04 2.97 3.05 1jxqA1 GLN 240 H 0.04 -0.16 0.15 -0.55 8.47 7.95 1jxqA1 GLN 240 HA -0.08 0.31 1.01 -0.75 4.36 4.85 1jxqA1 GLN 240 HB2 -0.13 0.04 -0.07 -0.04 2.15 1.96 1jxqA1 GLN 240 HB3 -0.15 -0.06 0.07 -0.04 2.02 1.83 1jxqA1 GLN 240 HG2 -0.56 0.03 -0.02 -0.04 2.40 1.81 1jxqA1 GLN 240 HG3 -1.28 -0.02 -0.14 -0.04 2.39 0.91 1jxqA1 GLN 240 HE21 0.17 0.01 0.08 -0.04 6.97 7.19 1jxqA1 GLN 240 HE22 0.01 -0.05 0.14 -0.04 7.69 7.75 1jxqA1 ALA 240 H -0.04 0.19 0.24 -0.55 8.40 8.25 1jxqA1 ALA 240 HA -0.02 0.14 0.67 -0.75 4.34 4.38 1jxqA1 ALA 240 HB3 -0.05 0.04 -0.22 -0.04 1.41 1.14 1jxqA1 SER 240 H 0.00 0.14 0.08 -0.55 8.46 8.13 1jxqA1 SER 240 HA 0.00 0.06 0.50 -0.75 4.49 4.31 1jxqA1 SER 240 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 1jxqA1 SER 240 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.96 1jxqA1 HIS 240 H -0.25 0.22 0.21 -0.55 8.41 8.04 1jxqA1 HIS 240 HA -0.04 0.16 0.82 -0.75 4.63 4.82 1jxqA1 HIS 240 HB2 -0.04 -0.24 -0.08 -0.04 3.26 2.86 1jxqA1 HIS 240 HB3 -0.05 0.10 -0.25 -0.04 3.20 2.95 1jxqA1 HIS 240 HD2 -0.12 -0.03 -0.82 -0.04 6.97 5.96 1jxqA1 HIS 240 HE1 -0.10 -0.00 0.01 -0.04 7.75 7.61 1jxqA1 LEU 240 H 0.05 0.00 0.14 -0.55 8.37 8.01 1jxqA1 LEU 240 HA -0.10 0.21 0.79 -0.75 4.35 4.50 1jxqA1 LEU 240 HB2 -0.01 -0.07 0.13 -0.04 1.64 1.65 1jxqA1 LEU 240 HB3 -0.03 0.08 0.02 -0.04 1.64 1.67 1jxqA1 LEU 240 HG -0.03 -0.08 -0.14 -0.04 1.64 1.35 1jxqA1 LEU 240 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1jxqA1 LEU 240 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.81 1jxqA1 GLN 240 H 0.04 -0.16 0.15 -0.55 8.47 7.95 1jxqA1 GLN 240 HA -0.08 0.31 1.01 -0.75 4.36 4.85 1jxqA1 GLN 240 HB2 -0.13 0.04 -0.07 -0.04 2.15 1.96 1jxqA1 GLN 240 HB3 -0.15 -0.06 0.07 -0.04 2.02 1.83 1jxqA1 GLN 240 HG2 -0.56 0.03 -0.02 -0.04 2.40 1.81 1jxqA1 GLN 240 HG3 -1.28 -0.02 -0.14 -0.04 2.39 0.91 1jxqA1 GLN 240 HE21 0.17 0.01 0.08 -0.04 6.97 7.19 1jxqA1 GLN 240 HE22 0.01 -0.05 0.14 -0.04 7.69 7.75 1jxqA1 PHE 240 H 0.10 -0.07 0.12 -0.55 8.34 7.93 1jxqA1 PHE 240 HA -0.42 0.34 1.06 -0.75 4.62 4.85 1jxqA1 PHE 240 HB2 -0.17 -0.17 0.08 -0.04 3.15 2.85 1jxqA1 PHE 240 HB3 -0.24 0.10 -0.07 -0.04 3.06 2.82 1jxqA1 PHE 240 HD2 -0.17 -0.03 -0.02 -0.04 7.28 7.01 1jxqA1 PHE 240 HE2 0.00 0.03 -0.08 -0.04 7.38 7.30 1jxqA1 PHE 240 HZ -0.27 0.02 -0.11 -0.04 7.32 6.92 1jxqA1 PRO 240 HA -1.49 0.05 0.43 -0.51 4.44 2.92 1jxqA1 PRO 240 HB2 -0.58 -0.01 0.08 -0.04 2.28 1.73 1jxqA1 PRO 240 HB3 -0.79 0.05 0.10 -0.04 2.02 1.34 1jxqA1 PRO 240 HG2 -1.05 0.02 0.05 -0.04 2.03 1.02 1jxqA1 PRO 240 HG3 -0.71 0.08 0.07 -0.04 2.03 1.42 1jxqA1 PRO 240 HD2 -1.19 0.12 0.25 -0.04 3.68 2.82 1jxqA1 PRO 240 HD3 -0.64 0.22 0.05 -0.04 3.65 3.24 1jxqA1 GLY 241 H -0.30 0.02 0.26 -0.55 8.43 7.86 1jxqA1 GLY 241 HA2 -0.14 0.12 0.61 -0.51 4.01 4.08 1jxqA1 GLY 241 HA3 -0.13 0.10 0.41 -0.51 4.01 3.88 1jxqA1 ALA 242 H -0.12 0.60 0.38 -0.55 8.40 8.71 1jxqA1 ALA 242 HA -0.10 -0.03 0.76 -0.75 4.34 4.22 1jxqA1 ALA 242 HB3 -0.16 -0.00 -0.27 -0.04 1.41 0.94 1jxqA1 VAL 243 H -0.12 0.93 0.34 -0.55 8.24 8.84 1jxqA1 VAL 243 HA -0.12 0.23 1.10 -0.75 4.13 4.58 1jxqA1 VAL 243 HB 0.02 0.05 -0.10 -0.04 2.12 2.05 1jxqA1 VAL 243 HG13 -0.02 -0.01 -0.30 -0.04 0.97 0.60 1jxqA1 VAL 243 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.83 1jxqA1 TYR 244 H 0.10 0.62 0.15 -0.55 8.29 8.62 1jxqA1 TYR 244 HA 0.07 0.13 0.57 -0.75 4.56 4.58 1jxqA1 TYR 244 HB2 0.17 -0.07 0.02 -0.04 3.06 3.14 1jxqA1 TYR 244 HB3 0.19 0.06 -0.15 -0.04 2.98 3.04 1jxqA1 TYR 244 HD2 0.02 -0.07 -0.57 -0.04 7.15 6.48 1jxqA1 TYR 244 HE2 -0.05 0.08 -0.19 -0.04 6.85 6.66 1jxqA1 GLY 245 H 0.21 0.87 0.32 -0.55 8.43 9.28 1jxqA1 GLY 245 HA2 0.09 0.26 0.53 -0.51 4.01 4.38 1jxqA1 GLY 245 HA3 0.08 -0.27 0.39 -0.51 4.01 3.70 1jxqA1 THR 246 H -0.03 0.81 0.16 -0.55 8.28 8.66 1jxqA1 THR 246 HA -0.34 0.12 0.30 -0.75 4.39 3.71 1jxqA1 THR 246 HB -0.18 -0.04 -0.18 -0.04 4.32 3.87 1jxqA1 THR 246 HG23 -0.06 -0.01 -0.38 -0.04 1.22 0.73 1jxqA1 ASP 247 H 0.04 -0.12 -0.26 -0.55 8.40 7.50 1jxqA1 ASP 247 HA 0.03 0.16 0.50 -0.75 4.63 4.57 1jxqA1 ASP 247 HB2 0.03 0.14 0.17 -0.04 2.71 3.00 1jxqA1 ASP 247 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 1jxqA1 GLY 248 H 0.17 0.51 -0.62 -0.55 8.43 7.95 1jxqA1 GLY 248 HA2 0.03 0.06 0.22 -0.51 4.01 3.81 1jxqA1 GLY 248 HA3 0.01 0.13 0.50 -0.51 4.01 4.14 1jxqA1 CYS 254 H 0.12 -0.19 -0.39 -0.55 8.50 7.49 1jxqA1 CYS 254 HA 0.14 0.28 0.66 -0.75 4.58 4.92 1jxqA1 CYS 254 HB2 0.06 0.04 -0.01 -0.04 2.97 3.02 1jxqA1 CYS 254 HB3 0.07 -0.28 0.06 -0.04 2.97 2.78 1jxqA1 PRO 255 HA -0.08 0.21 0.57 -0.51 4.44 4.63 1jxqA1 PRO 255 HB2 -0.15 0.00 -0.18 -0.04 2.28 1.91 1jxqA1 PRO 255 HB3 -0.29 0.05 -0.14 -0.04 2.02 1.60 1jxqA1 PRO 255 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 1jxqA1 PRO 255 HG3 0.03 0.08 0.00 -0.04 2.03 2.10 1jxqA1 PRO 255 HD2 0.08 0.07 0.21 -0.04 3.68 4.00 1jxqA1 PRO 255 HD3 0.21 0.28 0.18 -0.04 3.65 4.28 1jxqA1 VAL 256 H -0.10 0.59 0.23 -0.55 8.24 8.42 1jxqA1 VAL 256 HA -0.02 0.13 0.79 -0.75 4.13 4.28 1jxqA1 VAL 256 HB -0.02 0.01 0.10 -0.04 2.12 2.17 1jxqA1 VAL 256 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.86 1jxqA1 VAL 256 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1jxqA1 SER 257 H -0.04 0.16 0.09 -0.55 8.46 8.13 1jxqA1 SER 257 HA -0.07 0.15 0.69 -0.75 4.49 4.50 1jxqA1 SER 257 HB2 -0.03 0.15 0.11 -0.04 3.95 4.14 1jxqA1 SER 257 HB3 -0.03 0.07 0.09 -0.04 3.93 4.01 1jxqA1 VAL 258 H -0.07 0.65 0.26 -0.55 8.24 8.52 1jxqA1 VAL 258 HA -0.10 0.05 0.34 -0.75 4.13 3.67 1jxqA1 VAL 258 HB -0.08 0.26 0.01 -0.04 2.12 2.27 1jxqA1 VAL 258 HG13 -0.27 -0.01 -0.15 -0.04 0.97 0.49 1jxqA1 VAL 258 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.69 1jxqA1 GLU 259 H -0.05 0.25 -0.10 -0.55 8.60 8.15 1jxqA1 GLU 259 HA -0.08 0.08 0.36 -0.75 4.29 3.90 1jxqA1 GLU 259 HB2 0.09 0.18 0.21 -0.04 2.09 2.52 1jxqA1 GLU 259 HB3 0.02 0.00 0.04 -0.04 1.99 2.02 1jxqA1 GLU 259 HG2 0.05 0.09 -0.10 -0.04 2.34 2.34 1jxqA1 GLU 259 HG3 0.20 0.05 0.10 -0.04 2.34 2.65 1jxqA1 LYS 260 H -0.04 0.10 -0.43 -0.55 8.42 7.49 1jxqA1 LYS 260 HA -0.03 0.11 0.45 -0.75 4.32 4.10 1jxqA1 LYS 260 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.83 1jxqA1 LYS 260 HB3 -0.03 0.07 0.09 -0.04 1.79 1.88 1jxqA1 LYS 260 HG2 -0.02 0.05 -0.29 -0.04 1.46 1.15 1jxqA1 LYS 260 HG3 -0.02 0.04 -0.00 -0.04 1.46 1.43 1jxqA1 LYS 260 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1jxqA1 LYS 260 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.55 1jxqA1 LYS 260 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1jxqA1 LYS 260 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 1jxqA1 ILE 261 H -0.05 0.37 -0.23 -0.55 8.25 7.80 1jxqA1 ILE 261 HA 0.06 0.03 0.32 -0.75 4.18 3.83 1jxqA1 ILE 261 HB -0.06 0.13 0.14 -0.04 1.89 2.05 1jxqA1 ILE 261 HG12 0.06 -0.03 -0.10 -0.04 1.49 1.38 1jxqA1 ILE 261 HG13 -0.00 0.02 -0.08 -0.04 1.21 1.10 1jxqA1 ILE 261 HG23 0.22 0.00 -0.23 -0.04 0.93 0.88 1jxqA1 ILE 261 HD13 0.01 -0.03 -0.20 -0.04 0.88 0.62 1jxqA1 VAL 262 H -0.28 0.63 -0.08 -0.55 8.24 7.96 1jxqA1 VAL 262 HA -0.61 0.08 0.31 -0.75 4.13 3.15 1jxqA1 VAL 262 HB -0.61 -0.02 0.05 -0.04 2.12 1.50 1jxqA1 VAL 262 HG13 -0.66 0.01 -0.26 -0.04 0.97 0.02 1jxqA1 VAL 262 HG23 -1.52 0.01 -0.08 -0.04 0.95 -0.69 1jxqA1 ASN 263 H -0.10 0.38 -0.35 -0.55 8.53 7.91 1jxqA1 ASN 263 HA -0.02 0.02 0.25 -0.75 4.76 4.26 1jxqA1 ASN 263 HB2 -0.03 0.11 0.12 -0.04 2.88 3.05 1jxqA1 ASN 263 HB3 -0.03 0.06 0.02 -0.04 2.79 2.81 1jxqA1 ASN 263 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 1jxqA1 ASN 263 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1jxqA1 ILE 264 H 0.00 0.35 -0.48 -0.55 8.25 7.57 1jxqA1 ILE 264 HA -0.12 -0.04 0.35 -0.75 4.18 3.61 1jxqA1 ILE 264 HB -0.20 0.21 0.04 -0.04 1.89 1.91 1jxqA1 ILE 264 HG12 -0.11 -0.06 -0.01 -0.04 1.49 1.27 1jxqA1 ILE 264 HG13 -0.05 0.25 0.03 -0.04 1.21 1.40 1jxqA1 ILE 264 HG23 -0.57 -0.02 -0.23 -0.04 0.93 0.07 1jxqA1 ILE 264 HD13 -0.05 -0.05 -0.09 -0.04 0.88 0.65 1jxqA1 PHE 265 H 0.23 0.40 -0.58 -0.55 8.34 7.85 1jxqA1 PHE 265 HA 0.03 0.18 0.64 -0.75 4.62 4.72 1jxqA1 PHE 265 HB2 0.19 0.10 0.08 -0.04 3.15 3.47 1jxqA1 PHE 265 HB3 0.05 0.01 0.12 -0.04 3.06 3.20 1jxqA1 PHE 265 HD2 0.09 0.15 -0.04 -0.04 7.28 7.44 1jxqA1 PHE 265 HE2 0.05 -0.06 -0.15 -0.04 7.38 7.19 1jxqA1 PHE 265 HZ -0.01 -0.09 -0.04 -0.04 7.32 7.13 1jxqA1 ASN 266 H 0.03 0.40 -0.46 -0.55 8.53 7.95 1jxqA1 ASN 266 HA 0.06 0.10 0.39 -0.75 4.76 4.56 1jxqA1 ASN 266 HB2 0.02 -0.07 0.11 -0.04 2.88 2.89 1jxqA1 ASN 266 HB3 0.01 0.10 0.10 -0.04 2.79 2.96 1jxqA1 ASN 266 HD21 -0.02 -0.07 0.02 -0.04 7.03 6.92 1jxqA1 ASN 266 HD22 -0.02 0.57 0.11 -0.04 7.74 8.36 1jxqA1 GLY 267 H 0.04 0.17 0.12 -0.55 8.43 8.21 1jxqA1 GLY 267 HA2 0.05 0.16 0.19 -0.51 4.01 3.90 1jxqA1 GLY 267 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 1jxqA1 THR 268 H 0.02 0.00 -0.27 -0.55 8.28 7.48 1jxqA1 THR 268 HA 0.02 0.13 0.51 -0.75 4.39 4.29 1jxqA1 THR 268 HB 0.00 -0.03 -0.01 -0.04 4.32 4.24 1jxqA1 THR 268 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 1jxqA1 SER 269 H 0.00 -0.03 -0.16 -0.55 8.46 7.73 1jxqA1 SER 269 HA -0.01 -0.00 0.38 -0.75 4.49 4.11 1jxqA1 SER 269 HB2 -0.03 -0.15 0.09 -0.04 3.95 3.81 1jxqA1 SER 269 HB3 -0.04 0.09 0.05 -0.04 3.93 3.99 1jxqA1 CYS 270 H 0.03 0.41 -0.52 -0.55 8.50 7.88 1jxqA1 CYS 270 HA 0.06 0.22 0.76 -0.75 4.58 4.86 1jxqA1 CYS 270 HB2 0.02 0.04 -0.17 -0.04 2.97 2.82 1jxqA1 CYS 270 HB3 0.09 0.06 -0.01 -0.04 2.97 3.07 1jxqA1 PRO 271 HA 0.05 0.08 0.48 -0.51 4.44 4.54 1jxqA1 PRO 271 HB2 0.04 -0.05 0.05 -0.04 2.28 2.27 1jxqA1 PRO 271 HB3 0.03 0.08 0.18 -0.04 2.02 2.28 1jxqA1 PRO 271 HG2 0.05 -0.04 0.02 -0.04 2.03 2.01 1jxqA1 PRO 271 HG3 0.03 -0.00 0.05 -0.04 2.03 2.07 1jxqA1 PRO 271 HD2 0.04 0.19 -0.06 -0.04 3.68 3.82 1jxqA1 PRO 271 HD3 0.03 0.39 -0.10 -0.04 3.65 3.93 1jxqA1 SER 272 H 0.10 0.17 -0.53 -0.55 8.46 7.65 1jxqA1 SER 272 HA 0.09 0.06 0.36 -0.75 4.49 4.24 1jxqA1 SER 272 HB2 0.12 0.07 0.12 -0.04 3.95 4.21 1jxqA1 SER 272 HB3 0.29 0.20 0.02 -0.04 3.93 4.40 1jxqA1 LEU 273 H 0.08 0.51 -0.40 -0.55 8.37 8.02 1jxqA1 LEU 273 HA 0.04 0.24 0.76 -0.75 4.35 4.63 1jxqA1 LEU 273 HB2 0.03 0.14 -0.02 -0.04 1.64 1.75 1jxqA1 LEU 273 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 1jxqA1 LEU 273 HG -0.20 -0.10 -0.32 -0.04 1.64 0.98 1jxqA1 LEU 273 HD13 -0.33 -0.01 -0.10 -0.04 0.93 0.45 1jxqA1 LEU 273 HD23 -0.14 0.03 -0.19 -0.04 0.89 0.55 1jxqA1 GLY 274 H 0.06 0.40 -0.21 -0.55 8.43 8.13 1jxqA1 GLY 274 HA2 0.05 -0.04 0.44 -0.51 4.01 3.95 1jxqA1 GLY 274 HA3 0.05 0.03 0.36 -0.51 4.01 3.94 1jxqA1 GLY 275 H 0.06 0.11 0.18 -0.55 8.43 8.23 1jxqA1 GLY 275 HA2 0.09 -0.09 0.33 -0.51 4.01 3.83 1jxqA1 GLY 275 HA3 0.07 0.06 0.47 -0.51 4.01 4.10 1jxqA1 LYS 276 H 0.02 0.52 -0.55 -0.55 8.42 7.84 1jxqA1 LYS 276 HA -0.08 0.12 0.83 -0.75 4.32 4.43 1jxqA1 LYS 276 HB2 -0.02 -0.04 -0.10 -0.04 1.87 1.67 1jxqA1 LYS 276 HB3 -0.04 0.22 -0.05 -0.04 1.79 1.88 1jxqA1 LYS 276 HG2 0.02 -0.05 -0.10 -0.04 1.46 1.29 1jxqA1 LYS 276 HG3 0.03 0.08 -0.35 -0.04 1.46 1.17 1jxqA1 LYS 276 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 1jxqA1 LYS 276 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.62 1jxqA1 LYS 276 HE2 0.04 -0.13 0.07 -0.04 2.99 2.93 1jxqA1 LYS 276 HE3 0.05 -0.08 -0.04 -0.04 2.99 2.89 1jxqA1 PRO 277 HA -0.17 0.23 0.70 -0.51 4.44 4.69 1jxqA1 PRO 277 HB2 -0.23 -0.08 -0.03 -0.04 2.28 1.89 1jxqA1 PRO 277 HB3 -0.86 -0.08 0.08 -0.04 2.02 1.12 1jxqA1 PRO 277 HG2 -0.19 -0.04 0.22 -0.04 2.03 1.99 1jxqA1 PRO 277 HG3 -0.49 -0.04 0.08 -0.04 2.03 1.55 1jxqA1 PRO 277 HD2 -0.22 0.48 0.39 -0.04 3.68 4.29 1jxqA1 PRO 277 HD3 -0.85 0.06 0.25 -0.04 3.65 3.06 1jxqA1 LYS 278 H 0.01 0.82 0.45 -0.55 8.42 9.15 1jxqA1 LYS 278 HA -0.17 0.15 0.99 -0.75 4.32 4.53 1jxqA1 LYS 278 HB2 0.14 -0.04 0.26 -0.04 1.87 2.19 1jxqA1 LYS 278 HB3 -0.17 -0.08 0.05 -0.04 1.79 1.55 1jxqA1 LYS 278 HG2 -0.13 -0.07 -0.03 -0.04 1.46 1.19 1jxqA1 LYS 278 HG3 -0.04 0.15 -0.21 -0.04 1.46 1.32 1jxqA1 LYS 278 HD2 0.17 -0.10 0.03 -0.04 1.69 1.76 1jxqA1 LYS 278 HD3 0.09 0.03 -0.01 -0.04 1.68 1.76 1jxqA1 LYS 278 HE2 0.09 -0.06 -0.01 -0.04 2.99 2.97 1jxqA1 LYS 278 HE3 0.09 -0.11 0.02 -0.04 2.99 2.95 1jxqA1 LEU 279 H -0.20 0.89 0.41 -0.55 8.37 8.94 1jxqA1 LEU 279 HA 0.16 0.21 1.04 -0.75 4.35 5.00 1jxqA1 LEU 279 HB2 0.16 -0.07 0.11 -0.04 1.64 1.80 1jxqA1 LEU 279 HB3 0.16 -0.07 0.02 -0.04 1.64 1.71 1jxqA1 LEU 279 HG 0.05 0.13 -0.18 -0.04 1.64 1.60 1jxqA1 LEU 279 HD13 0.31 -0.01 -0.11 -0.04 0.93 1.08 1jxqA1 LEU 279 HD23 0.02 -0.00 -0.21 -0.04 0.89 0.65 1jxqA1 PHE 280 H 0.09 0.63 0.44 -0.55 8.34 8.95 1jxqA1 PHE 280 HA -0.09 0.34 1.13 -0.75 4.62 5.25 1jxqA1 PHE 280 HB2 -0.29 -0.10 0.15 -0.04 3.15 2.87 1jxqA1 PHE 280 HB3 -0.20 -0.03 -0.04 -0.04 3.06 2.74 1jxqA1 PHE 280 HD2 -0.16 0.01 -0.18 -0.04 7.28 6.91 1jxqA1 PHE 280 HE2 -0.14 0.10 -0.20 -0.04 7.38 7.09 1jxqA1 PHE 280 HZ -0.25 0.13 -0.06 -0.04 7.32 7.09 1jxqA1 PHE 281 H 0.26 0.69 0.39 -0.55 8.34 9.13 1jxqA1 PHE 281 HA 0.12 0.20 1.02 -0.75 4.62 5.20 1jxqA1 PHE 281 HB2 0.05 -0.05 0.18 -0.04 3.15 3.28 1jxqA1 PHE 281 HB3 0.22 -0.03 -0.01 -0.04 3.06 3.19 1jxqA1 PHE 281 HD2 0.10 0.04 -0.12 -0.04 7.28 7.27 1jxqA1 PHE 281 HE2 0.26 0.02 -0.13 -0.04 7.38 7.50 1jxqA1 PHE 281 HZ 0.51 0.03 -0.11 -0.04 7.32 7.71 1jxqA1 ILE 282 H -0.01 0.78 0.29 -0.55 8.25 8.76 1jxqA1 ILE 282 HA 0.06 0.19 1.20 -0.75 4.18 4.87 1jxqA1 ILE 282 HB -0.23 0.05 0.10 -0.04 1.89 1.77 1jxqA1 ILE 282 HG12 -0.02 0.02 -0.18 -0.04 1.49 1.27 1jxqA1 ILE 282 HG13 -0.09 -0.03 -0.59 -0.04 1.21 0.46 1jxqA1 ILE 282 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.64 1jxqA1 ILE 282 HD13 -0.20 0.00 -0.16 -0.04 0.88 0.48 1jxqA1 GLN 283 H 0.09 0.67 0.24 -0.55 8.47 8.91 1jxqA1 GLN 283 HA -0.03 0.05 0.88 -0.75 4.36 4.51 1jxqA1 GLN 283 HB2 0.34 -0.02 0.01 -0.04 2.15 2.43 1jxqA1 GLN 283 HB3 0.13 0.09 0.28 -0.04 2.02 2.49 1jxqA1 GLN 283 HG2 0.15 -0.09 0.04 -0.04 2.40 2.46 1jxqA1 GLN 283 HG3 0.06 0.00 0.06 -0.04 2.39 2.47 1jxqA1 GLN 283 HE21 0.01 0.00 -0.18 -0.04 6.97 6.76 1jxqA1 GLN 283 HE22 0.00 0.02 -0.22 -0.04 7.69 7.45 1jxqA1 ALA 284 H -0.02 0.33 0.04 -0.55 8.40 8.19 1jxqA1 ALA 284 HA -0.01 0.24 0.64 -0.75 4.34 4.46 1jxqA1 ALA 284 HB3 0.01 -0.01 -0.34 -0.04 1.41 1.03 1jxqA1 CYS 285 H -0.02 0.06 0.20 -0.55 8.50 8.20 1jxqA1 CYS 285 HA -0.09 -0.08 0.52 -0.75 4.58 4.18 1jxqA1 CYS 285 HB2 -0.03 -0.08 0.23 -0.04 2.97 3.05 1jxqA1 CYS 285 HB3 -0.08 0.19 0.05 -0.04 2.97 3.09 1jxqA1 GLY 286 H -0.03 0.37 0.21 -0.55 8.43 8.44 1jxqA1 GLY 286 HA2 -0.06 0.12 0.55 -0.51 4.01 4.11 1jxqA1 GLY 286 HA3 -0.04 0.07 0.19 -0.51 4.01 3.72 1jxqA1 GLY 287 H -0.06 0.39 -0.13 -0.55 8.43 8.08 1jxqA1 GLY 287 HA2 -0.08 -0.07 0.30 -0.51 4.01 3.66 1jxqA1 GLY 287 HA3 -0.10 0.02 0.07 -0.51 4.01 3.49 1jxqA1 GLU 288 H -0.10 0.13 0.14 -0.55 8.60 8.22 1jxqA1 GLU 288 HA -0.11 0.16 0.65 -0.75 4.29 4.24 1jxqA1 GLU 288 HB2 -0.08 0.01 0.10 -0.04 2.09 2.08 1jxqA1 GLU 288 HB3 -0.07 0.02 0.05 -0.04 1.99 1.95 1jxqA1 GLU 288 HG2 -0.06 -0.08 0.00 -0.04 2.34 2.16 1jxqA1 GLU 288 HG3 -0.05 0.03 0.03 -0.04 2.34 2.30 1jxqA1 GLN 289 H -0.17 0.32 0.08 -0.55 8.47 8.16 1jxqA1 GLN 289 HA -0.03 0.06 0.49 -0.75 4.36 4.13 1jxqA1 GLN 289 HB2 -0.26 0.00 0.11 -0.04 2.15 1.97 1jxqA1 GLN 289 HB3 -0.58 -0.01 0.01 -0.04 2.02 1.40 1jxqA1 GLN 289 HG2 0.20 0.04 -0.31 -0.04 2.40 2.29 1jxqA1 GLN 289 HG3 0.02 -0.00 0.01 -0.04 2.39 2.38 1jxqA1 GLN 289 HE21 0.25 0.01 -0.04 -0.04 6.97 7.15 1jxqA1 GLN 289 HE22 0.35 -0.00 -0.10 -0.04 7.69 7.90 1jxqA1 LYS 290 H 0.04 0.18 0.20 -0.55 8.42 8.29 1jxqA1 LYS 290 HA 0.17 0.07 0.75 -0.75 4.32 4.55 1jxqA1 LYS 290 HB2 -0.05 -0.01 0.21 -0.04 1.87 1.98 1jxqA1 LYS 290 HB3 -0.45 0.03 0.03 -0.04 1.79 1.36 1jxqA1 LYS 290 HG2 -0.19 -0.00 -0.02 -0.04 1.46 1.21 1jxqA1 LYS 290 HG3 -0.09 0.10 0.07 -0.04 1.46 1.50 1jxqA1 LYS 290 HD2 -0.08 -0.01 0.05 -0.04 1.69 1.61 1jxqA1 LYS 290 HD3 -0.21 -0.01 0.02 -0.04 1.68 1.43 1jxqA1 LYS 290 HE2 -0.22 -0.01 0.01 -0.04 2.99 2.73 1jxqA1 LYS 290 HE3 -0.10 0.05 0.05 -0.04 2.99 2.94 1jxqA1 ASP 291 H 0.37 0.24 0.18 -0.55 8.40 8.65 1jxqA1 ASP 291 HA 0.22 0.02 0.59 -0.75 4.63 4.70 1jxqA1 ASP 291 HB2 -0.47 -0.01 0.07 -0.04 2.71 2.26 1jxqA1 ASP 291 HB3 -0.01 0.28 0.22 -0.04 2.70 3.16 1jxqA1 HIS 292 H 0.16 0.14 0.26 -0.55 8.41 8.42 1jxqA1 HIS 292 HA -0.01 0.16 0.65 -0.75 4.63 4.68 1jxqA1 HIS 292 HB2 0.08 -0.01 0.14 -0.04 3.26 3.43 1jxqA1 HIS 292 HB3 -0.00 0.04 0.05 -0.04 3.20 3.24 1jxqA1 HIS 292 HD2 -0.32 0.06 -0.02 -0.04 6.97 6.64 1jxqA1 HIS 292 HE1 0.18 -0.03 0.02 -0.04 7.75 7.87 1jxqA1 GLY 293 H 0.10 -0.09 0.00 -0.55 8.43 7.89 1jxqA1 GLY 293 HA2 -0.06 -0.02 0.26 -0.51 4.01 3.68 1jxqA1 GLY 293 HA3 -0.15 0.18 0.42 -0.51 4.01 3.95 1jxqA1 PHE 294 H -0.57 0.31 0.19 -0.55 8.34 7.72 1jxqA1 PHE 294 HA -0.00 0.08 0.59 -0.75 4.62 4.53 1jxqA1 PHE 294 HB2 -0.01 0.05 0.07 -0.04 3.15 3.22 1jxqA1 PHE 294 HB3 0.00 0.05 -0.08 -0.04 3.06 2.99 1jxqA1 PHE 294 HD2 -0.01 0.10 -0.31 -0.04 7.28 7.02 1jxqA1 PHE 294 HE2 -0.03 -0.01 -0.07 -0.04 7.38 7.23 1jxqA1 PHE 294 HZ -0.03 0.00 -0.03 -0.04 7.32 7.21 1jxqA1 GLU 295 H 0.13 0.09 0.14 -0.55 8.60 8.42 1jxqA1 GLU 295 HA 0.00 0.10 0.55 -0.75 4.29 4.18 1jxqA1 GLU 295 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 1jxqA1 GLU 295 HB3 0.05 -0.00 0.10 -0.04 1.99 2.10 1jxqA1 GLU 295 HG2 0.03 0.01 -0.14 -0.04 2.34 2.20 1jxqA1 GLU 295 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 1jxqA1 VAL 296 H 0.02 0.10 0.10 -0.55 8.24 7.92 1jxqA1 VAL 296 HA 0.10 0.21 0.65 -0.75 4.13 4.34 1jxqA1 VAL 296 HB 0.02 0.03 0.06 -0.04 2.12 2.19 1jxqA1 VAL 296 HG13 0.06 -0.00 0.04 -0.04 0.97 1.02 1jxqA1 VAL 296 HG23 0.21 0.04 -0.23 -0.04 0.95 0.93 1jxqA1 LEU 321 HA 0.00 -0.03 0.19 -0.75 4.35 3.76 1jxqA1 LEU 321 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.57 1jxqA1 LEU 321 HB3 0.01 0.02 -0.10 -0.04 1.64 1.52 1jxqA1 LEU 321 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 1jxqA1 LEU 321 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1jxqA1 LEU 321 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1jxqA1 PRO 322 HA 0.00 0.04 0.46 -0.51 4.44 4.44 1jxqA1 PRO 322 HB2 -0.00 -0.01 0.13 -0.04 2.28 2.35 1jxqA1 PRO 322 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1jxqA1 PRO 322 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 1jxqA1 PRO 322 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.06 1jxqA1 PRO 322 HD2 0.00 0.08 0.11 -0.04 3.68 3.83 1jxqA1 PRO 322 HD3 0.00 0.11 0.12 -0.04 3.65 3.84 1jxqA1 THR 323 H 0.00 0.42 0.35 -0.55 8.28 8.50 1jxqA1 THR 323 HA -0.04 0.16 0.95 -0.75 4.39 4.70 1jxqA1 THR 323 HB 0.00 -0.05 -0.16 -0.04 4.32 4.08 1jxqA1 THR 323 HG23 0.02 0.05 -0.02 -0.04 1.22 1.22 1jxqA1 PRO 324 HA -0.05 0.04 0.41 -0.51 4.44 4.33 1jxqA1 PRO 324 HB2 -1.08 0.03 0.03 -0.04 2.28 1.22 1jxqA1 PRO 324 HB3 -0.20 -0.01 0.01 -0.04 2.02 1.78 1jxqA1 PRO 324 HG2 -0.76 0.02 0.03 -0.04 2.03 1.28 1jxqA1 PRO 324 HG3 -0.01 -0.00 -0.01 -0.04 2.03 1.97 1jxqA1 PRO 324 HD2 -0.28 0.11 0.19 -0.04 3.68 3.66 1jxqA1 PRO 324 HD3 -0.13 0.17 0.21 -0.04 3.65 3.86 1jxqA1 SER 325 H 0.05 0.24 0.10 -0.55 8.46 8.30 1jxqA1 SER 325 HA 0.15 0.14 0.73 -0.75 4.49 4.76 1jxqA1 SER 325 HB2 0.06 -0.00 0.01 -0.04 3.95 3.98 1jxqA1 SER 325 HB3 0.09 -0.01 -0.01 -0.04 3.93 3.96 1jxqA1 ASP 326 H 0.22 0.47 0.19 -0.55 8.40 8.73 1jxqA1 ASP 326 HA 0.21 -0.11 0.28 -0.75 4.63 4.26 1jxqA1 ASP 326 HB2 0.06 0.38 0.06 -0.04 2.71 3.17 1jxqA1 ASP 326 HB3 -0.05 -0.08 -0.22 -0.04 2.70 2.32 1jxqA1 ILE 327 H 0.26 0.09 -0.33 -0.55 8.25 7.72 1jxqA1 ILE 327 HA 0.20 0.38 0.89 -0.75 4.18 4.89 1jxqA1 ILE 327 HB 0.19 -0.09 -0.03 -0.04 1.89 1.92 1jxqA1 ILE 327 HG12 0.07 -0.10 -0.20 -0.04 1.49 1.22 1jxqA1 ILE 327 HG13 -0.04 -0.08 -0.07 -0.04 1.21 0.98 1jxqA1 ILE 327 HG23 -0.24 -0.01 -0.22 -0.04 0.93 0.42 1jxqA1 ILE 327 HD13 0.08 0.07 -0.06 -0.04 0.88 0.93 1jxqA1 PHE 328 H 0.32 0.66 0.25 -0.55 8.34 9.01 1jxqA1 PHE 328 HA 0.17 0.17 0.96 -0.75 4.62 5.17 1jxqA1 PHE 328 HB2 0.10 -0.00 -0.21 -0.04 3.15 2.99 1jxqA1 PHE 328 HB3 0.04 0.02 0.08 -0.04 3.06 3.16 1jxqA1 PHE 328 HD2 -0.03 -0.06 -0.09 -0.04 7.28 7.06 1jxqA1 PHE 328 HE2 0.00 -0.00 -0.16 -0.04 7.38 7.18 1jxqA1 PHE 328 HZ 0.08 0.00 -0.18 -0.04 7.32 7.18 1jxqA1 VAL 329 H -0.26 0.63 0.21 -0.55 8.24 8.27 1jxqA1 VAL 329 HA -0.24 0.29 1.24 -0.75 4.13 4.67 1jxqA1 VAL 329 HB -0.15 -0.09 0.24 -0.04 2.12 2.07 1jxqA1 VAL 329 HG13 -0.72 -0.00 -0.17 -0.04 0.97 0.03 1jxqA1 VAL 329 HG23 -0.62 0.01 -0.14 -0.04 0.95 0.17 1jxqA1 SER 330 H -0.39 0.61 0.31 -0.55 8.46 8.45 1jxqA1 SER 330 HA -0.17 0.06 0.75 -0.75 4.49 4.38 1jxqA1 SER 330 HB2 0.08 -0.02 -0.01 -0.04 3.95 3.96 1jxqA1 SER 330 HB3 -0.22 -0.04 0.19 -0.04 3.93 3.82 1jxqA1 TYR 331 H 0.13 0.91 0.55 -0.55 8.29 9.32 1jxqA1 TYR 331 HA -0.11 0.10 0.96 -0.75 4.56 4.75 1jxqA1 TYR 331 HB2 0.02 0.13 0.15 -0.04 3.06 3.32 1jxqA1 TYR 331 HB3 -0.05 0.11 0.04 -0.04 2.98 3.04 1jxqA1 TYR 331 HD2 0.03 -0.01 0.00 -0.04 7.15 7.13 1jxqA1 TYR 331 HE2 -0.23 -0.01 -0.03 -0.04 6.85 6.55 1jxqA1 SER 332 H -0.20 0.46 0.35 -0.55 8.46 8.52 1jxqA1 SER 332 HA -0.98 0.04 0.48 -0.75 4.49 3.28 1jxqA1 SER 332 HB2 -0.22 -0.12 0.07 -0.04 3.95 3.63 1jxqA1 SER 332 HB3 -0.77 0.00 0.19 -0.04 3.93 3.31 1jxqA1 THR 333 H 0.03 0.18 -0.04 -0.55 8.28 7.89 1jxqA1 THR 333 HA 0.15 0.16 0.54 -0.75 4.39 4.48 1jxqA1 THR 333 HB 0.06 -0.10 -0.31 -0.04 4.32 3.92 1jxqA1 THR 333 HG23 0.04 0.02 -0.25 -0.04 1.22 1.00 1jxqA1 PHE 334 H 0.30 0.02 0.02 -0.55 8.34 8.13 1jxqA1 PHE 334 HA 0.04 0.13 0.41 -0.75 4.62 4.45 1jxqA1 PHE 334 HB2 0.08 0.13 0.15 -0.04 3.15 3.47 1jxqA1 PHE 334 HB3 0.27 -0.12 0.02 -0.04 3.06 3.19 1jxqA1 PHE 334 HD2 0.23 0.04 -0.10 -0.04 7.28 7.40 1jxqA1 PHE 334 HE2 0.10 -0.01 -0.01 -0.04 7.38 7.41 1jxqA1 PHE 334 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.33 1jxqA1 PRO 335 HA -0.22 0.01 0.40 -0.51 4.44 4.12 1jxqA1 PRO 335 HB2 -0.36 0.03 0.10 -0.04 2.28 2.00 1jxqA1 PRO 335 HB3 -0.34 -0.05 0.10 -0.04 2.02 1.69 1jxqA1 PRO 335 HG2 -0.48 0.06 0.08 -0.04 2.03 1.64 1jxqA1 PRO 335 HG3 -0.74 0.06 0.08 -0.04 2.03 1.39 1jxqA1 PRO 335 HD2 -1.61 0.10 0.16 -0.04 3.68 2.30 1jxqA1 PRO 335 HD3 -0.56 0.17 0.21 -0.04 3.65 3.43 1jxqA1 GLY 336 H -0.09 0.47 -0.09 -0.55 8.43 8.18 1jxqA1 GLY 336 HA2 -0.13 -0.08 0.36 -0.51 4.01 3.65 1jxqA1 GLY 336 HA3 -0.16 0.20 0.76 -0.51 4.01 4.31 1jxqA1 PHE 337 H 0.17 0.57 -0.29 -0.55 8.34 8.24 1jxqA1 PHE 337 HA 0.02 0.20 0.83 -0.75 4.62 4.92 1jxqA1 PHE 337 HB2 0.14 0.08 0.00 -0.04 3.15 3.33 1jxqA1 PHE 337 HB3 0.09 0.07 0.13 -0.04 3.06 3.31 1jxqA1 PHE 337 HD2 0.22 0.13 -0.13 -0.04 7.28 7.46 1jxqA1 PHE 337 HE2 0.08 -0.01 -0.14 -0.04 7.38 7.26 1jxqA1 PHE 337 HZ 0.06 -0.00 -0.07 -0.04 7.32 7.27 1jxqA1 VAL 338 H 0.22 0.44 0.19 -0.55 8.24 8.54 1jxqA1 VAL 338 HA -0.18 0.07 0.72 -0.75 4.13 3.98 1jxqA1 VAL 338 HB -0.15 0.02 0.03 -0.04 2.12 1.98 1jxqA1 VAL 338 HG13 -1.27 -0.02 -0.26 -0.04 0.97 -0.62 1jxqA1 VAL 338 HG23 -0.24 -0.02 -0.21 -0.04 0.95 0.43 1jxqA1 SER 339 H -0.31 0.12 0.18 -0.55 8.46 7.91 1jxqA1 SER 339 HA -0.13 0.15 0.65 -0.75 4.49 4.41 1jxqA1 SER 339 HB2 -0.09 0.06 -0.18 -0.04 3.95 3.70 1jxqA1 SER 339 HB3 -0.16 -0.05 -0.13 -0.04 3.93 3.55 1jxqA1 TRP 340 H -0.24 0.17 0.08 -0.55 7.97 7.44 1jxqA1 TRP 340 HA -0.43 0.19 0.84 -0.75 4.62 4.48 1jxqA1 TRP 340 HB2 -2.79 -0.01 0.05 -0.04 3.23 0.44 1jxqA1 TRP 340 HB3 -1.33 0.05 -0.00 -0.04 3.23 1.90 1jxqA1 TRP 340 HD1 -0.34 0.02 -0.17 -0.04 7.22 6.70 1jxqA1 TRP 340 HE1 -0.02 0.11 -0.15 -0.04 10.20 10.09 1jxqA1 TRP 340 HE3 -0.25 0.01 0.04 -0.04 7.59 7.35 1jxqA1 TRP 340 HZ2 -0.64 -0.03 -0.04 -0.04 7.44 6.69 1jxqA1 TRP 340 HZ3 -0.11 0.00 0.01 -0.04 7.13 6.99 1jxqA1 TRP 340 HH2 -0.58 0.01 -0.01 -0.04 7.19 6.56 1jxqA1 ARG 341 H -0.13 0.29 0.20 -0.55 8.46 8.27 1jxqA1 ARG 341 HA -0.06 0.02 0.74 -0.75 4.34 4.29 1jxqA1 ARG 341 HB2 -0.07 -0.01 -0.21 -0.04 1.90 1.58 1jxqA1 ARG 341 HB3 -0.07 0.04 -0.05 -0.04 1.80 1.68 1jxqA1 ARG 341 HG2 0.01 0.08 -0.38 -0.04 1.67 1.34 1jxqA1 ARG 341 HG3 0.03 -0.16 -0.23 -0.04 1.67 1.27 1jxqA1 ARG 341 HD2 0.00 0.09 -0.32 -0.04 3.22 2.95 1jxqA1 ARG 341 HD3 -0.01 -0.08 -0.16 -0.04 3.22 2.93 1jxqA1 ASP 342 H 0.08 0.29 -0.11 -0.55 8.40 8.10 1jxqA1 ASP 342 HA 0.11 0.25 0.85 -0.75 4.63 5.09 1jxqA1 ASP 342 HB2 0.23 0.09 -0.05 -0.04 2.71 2.94 1jxqA1 ASP 342 HB3 0.15 -0.04 0.10 -0.04 2.70 2.87 1jxqA1 PRO 343 HA 0.04 0.31 0.31 -0.51 4.44 4.59 1jxqA1 PRO 343 HB2 0.05 0.03 0.02 -0.04 2.28 2.34 1jxqA1 PRO 343 HB3 0.04 0.01 0.07 -0.04 2.02 2.11 1jxqA1 PRO 343 HG2 0.05 0.07 0.08 -0.04 2.03 2.20 1jxqA1 PRO 343 HG3 0.05 0.07 0.05 -0.04 2.03 2.16 1jxqA1 PRO 343 HD2 0.08 0.11 0.21 -0.04 3.68 4.03 1jxqA1 PRO 343 HD3 0.08 0.23 0.21 -0.04 3.65 4.13 1jxqA1 LYS 344 H 0.06 0.04 -0.23 -0.55 8.42 7.74 1jxqA1 LYS 344 HA 0.04 0.22 0.95 -0.75 4.32 4.78 1jxqA1 LYS 344 HB2 0.04 0.00 -0.12 -0.04 1.87 1.75 1jxqA1 LYS 344 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 1jxqA1 LYS 344 HG2 0.03 0.03 0.12 -0.04 1.46 1.60 1jxqA1 LYS 344 HG3 0.03 0.00 0.09 -0.04 1.46 1.54 1jxqA1 LYS 344 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1jxqA1 LYS 344 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1jxqA1 LYS 344 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 1jxqA1 LYS 344 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1jxqA1 SER 345 H 0.08 -0.04 -0.09 -0.55 8.46 7.86 1jxqA1 SER 345 HA 0.06 0.25 0.87 -0.75 4.49 4.91 1jxqA1 SER 345 HB2 0.08 0.01 -0.08 -0.04 3.95 3.91 1jxqA1 SER 345 HB3 0.12 -0.03 0.01 -0.04 3.93 3.99 1jxqA1 GLY 346 H 0.08 0.20 0.08 -0.55 8.43 8.24 1jxqA1 GLY 346 HA2 0.06 0.05 0.30 -0.51 4.01 3.91 1jxqA1 GLY 346 HA3 0.07 0.14 0.54 -0.51 4.01 4.25 1jxqA1 SER 347 H 0.09 0.09 0.12 -0.55 8.46 8.21 1jxqA1 SER 347 HA 0.08 0.09 0.67 -0.75 4.49 4.58 1jxqA1 SER 347 HB2 0.14 0.08 0.06 -0.04 3.95 4.19 1jxqA1 SER 347 HB3 0.07 0.05 0.08 -0.04 3.93 4.09 1jxqA1 TRP 348 H 0.24 0.40 0.21 -0.55 7.97 8.27 1jxqA1 TRP 348 HA 0.11 0.10 0.31 -0.75 4.62 4.38 1jxqA1 TRP 348 HB2 0.21 -0.09 0.17 -0.04 3.23 3.48 1jxqA1 TRP 348 HB3 0.15 0.09 -0.00 -0.04 3.23 3.43 1jxqA1 TRP 348 HD1 0.12 0.00 -0.05 -0.04 7.22 7.25 1jxqA1 TRP 348 HE1 0.09 -0.01 -0.07 -0.04 10.20 10.17 1jxqA1 TRP 348 HE3 0.21 0.00 0.02 -0.04 7.59 7.78 1jxqA1 TRP 348 HZ2 -0.16 -0.08 0.02 -0.04 7.44 7.18 1jxqA1 TRP 348 HZ3 0.09 0.07 -0.14 -0.04 7.13 7.11 1jxqA1 TRP 348 HH2 -0.45 0.31 -0.07 -0.04 7.19 6.93 1jxqA1 TYR 349 H 0.50 0.11 -0.12 -0.55 8.29 8.23 1jxqA1 TYR 349 HA 0.20 0.14 0.40 -0.75 4.56 4.54 1jxqA1 TYR 349 HB2 0.21 0.14 0.11 -0.04 3.06 3.49 1jxqA1 TYR 349 HB3 0.16 -0.12 0.06 -0.04 2.98 3.04 1jxqA1 TYR 349 HD2 0.14 -0.01 -0.07 -0.04 7.15 7.17 1jxqA1 TYR 349 HE2 0.18 0.01 -0.24 -0.04 6.85 6.77 1jxqA1 VAL 350 H 0.19 0.07 -0.18 -0.55 8.24 7.78 1jxqA1 VAL 350 HA -0.34 0.08 0.40 -0.75 4.13 3.51 1jxqA1 VAL 350 HB 0.05 -0.02 0.12 -0.04 2.12 2.23 1jxqA1 VAL 350 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.75 1jxqA1 VAL 350 HG23 0.09 -0.01 -0.02 -0.04 0.95 0.98 1jxqA1 GLU 351 H 0.08 0.56 -0.11 -0.55 8.60 8.59 1jxqA1 GLU 351 HA 0.00 0.00 0.32 -0.75 4.29 3.86 1jxqA1 GLU 351 HB2 0.09 0.07 0.02 -0.04 2.09 2.22 1jxqA1 GLU 351 HB3 0.11 0.09 0.01 -0.04 1.99 2.16 1jxqA1 GLU 351 HG2 0.03 -0.03 -0.17 -0.04 2.34 2.13 1jxqA1 GLU 351 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1jxqA1 THR 352 H 0.06 0.53 -0.27 -0.55 8.28 8.06 1jxqA1 THR 352 HA 0.04 0.03 0.45 -0.75 4.39 4.16 1jxqA1 THR 352 HB 0.09 0.06 0.14 -0.04 4.32 4.57 1jxqA1 THR 352 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 1jxqA1 LEU 353 H -0.14 0.69 0.01 -0.55 8.37 8.39 1jxqA1 LEU 353 HA -0.01 -0.01 0.36 -0.75 4.35 3.94 1jxqA1 LEU 353 HB2 -0.41 0.04 0.09 -0.04 1.64 1.32 1jxqA1 LEU 353 HB3 -0.44 0.02 0.16 -0.04 1.64 1.34 1jxqA1 LEU 353 HG -0.51 -0.04 -0.06 -0.04 1.64 0.99 1jxqA1 LEU 353 HD13 -0.24 -0.01 -0.10 -0.04 0.93 0.53 1jxqA1 LEU 353 HD23 -1.06 -0.00 -0.38 -0.04 0.89 -0.60 1jxqA1 ASP 354 H -0.18 0.68 -0.11 -0.55 8.40 8.25 1jxqA1 ASP 354 HA -0.23 0.01 0.33 -0.75 4.63 3.98 1jxqA1 ASP 354 HB2 -0.16 -0.06 -0.00 -0.04 2.71 2.45 1jxqA1 ASP 354 HB3 -0.08 0.09 0.05 -0.04 2.70 2.72 1jxqA1 ASP 355 H -0.02 0.47 -0.24 -0.55 8.40 8.07 1jxqA1 ASP 355 HA 0.00 0.00 0.45 -0.75 4.63 4.34 1jxqA1 ASP 355 HB2 0.02 0.06 0.16 -0.04 2.71 2.91 1jxqA1 ASP 355 HB3 0.04 0.12 0.23 -0.04 2.70 3.06 1jxqA1 ILE 356 H 0.12 0.73 -0.05 -0.55 8.25 8.49 1jxqA1 ILE 356 HA 0.31 -0.01 0.39 -0.75 4.18 4.12 1jxqA1 ILE 356 HB 0.29 0.07 0.11 -0.04 1.89 2.32 1jxqA1 ILE 356 HG12 0.15 0.21 0.05 -0.04 1.49 1.86 1jxqA1 ILE 356 HG13 0.17 -0.07 -0.16 -0.04 1.21 1.10 1jxqA1 ILE 356 HG23 0.35 0.01 -0.13 -0.04 0.93 1.12 1jxqA1 ILE 356 HD13 0.22 -0.02 -0.07 -0.04 0.88 0.98 1jxqA1 PHE 357 H 0.37 0.87 -0.00 -0.55 8.34 9.02 1jxqA1 PHE 357 HA 0.07 -0.09 0.40 -0.75 4.62 4.25 1jxqA1 PHE 357 HB2 -0.13 0.11 0.10 -0.04 3.15 3.18 1jxqA1 PHE 357 HB3 -0.18 0.00 -0.08 -0.04 3.06 2.76 1jxqA1 PHE 357 HD2 -0.26 0.02 -0.05 -0.04 7.28 6.94 1jxqA1 PHE 357 HE2 -0.24 -0.02 -0.10 -0.04 7.38 6.97 1jxqA1 PHE 357 HZ 0.34 -0.03 -0.07 -0.04 7.32 7.52 1jxqA1 GLU 358 H 0.09 0.45 -0.54 -0.55 8.60 8.05 1jxqA1 GLU 358 HA -0.02 -0.01 0.44 -0.75 4.29 3.95 1jxqA1 GLU 358 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 1jxqA1 GLU 358 HB3 -0.02 0.44 0.34 -0.04 1.99 2.71 1jxqA1 GLU 358 HG2 -0.06 -0.07 0.02 -0.04 2.34 2.19 1jxqA1 GLU 358 HG3 -0.11 0.02 -0.28 -0.04 2.34 1.92 1jxqA1 GLN 359 H -0.09 0.46 0.08 -0.55 8.47 8.37 1jxqA1 GLN 359 HA -0.41 0.03 0.39 -0.75 4.36 3.61 1jxqA1 GLN 359 HB2 -0.27 0.08 0.17 -0.04 2.15 2.08 1jxqA1 GLN 359 HB3 -1.66 -0.04 -0.03 -0.04 2.02 0.24 1jxqA1 GLN 359 HG2 -0.23 -0.01 0.04 -0.04 2.40 2.15 1jxqA1 GLN 359 HG3 -0.20 -0.03 0.02 -0.04 2.39 2.13 1jxqA1 GLN 359 HE21 -0.30 -0.02 0.02 -0.04 6.97 6.63 1jxqA1 GLN 359 HE22 -0.25 0.01 -0.01 -0.04 7.69 7.39 1jxqA1 TRP 360 H 0.08 0.54 -0.17 -0.55 7.97 7.86 1jxqA1 TRP 360 HA 0.19 0.26 1.23 -0.75 4.62 5.55 1jxqA1 TRP 360 HB2 0.03 0.03 -0.08 -0.04 3.23 3.16 1jxqA1 TRP 360 HB3 0.04 -0.09 -0.01 -0.04 3.23 3.13 1jxqA1 TRP 360 HD1 0.06 0.10 0.02 -0.04 7.22 7.35 1jxqA1 TRP 360 HE1 0.04 -0.01 -0.05 -0.04 10.20 10.14 1jxqA1 TRP 360 HE3 0.08 -0.05 -0.02 -0.04 7.59 7.55 1jxqA1 TRP 360 HZ2 0.03 -0.02 -0.04 -0.04 7.44 7.37 1jxqA1 TRP 360 HZ3 0.06 -0.02 -0.02 -0.04 7.13 7.11 1jxqA1 TRP 360 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.14 1jxqA1 ALA 361 H 0.09 0.43 0.09 -0.55 8.40 8.47 1jxqA1 ALA 361 HA 0.00 0.04 0.35 -0.75 4.34 3.98 1jxqA1 ALA 361 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.38 1jxqA1 HIS 362 H 0.28 0.09 -0.64 -0.55 8.41 7.59 1jxqA1 HIS 362 HA 0.06 0.12 0.42 -0.75 4.63 4.48 1jxqA1 HIS 362 HB2 0.02 -0.02 0.05 -0.04 3.26 3.27 1jxqA1 HIS 362 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 1jxqA1 HIS 362 HD2 0.01 -0.03 -0.08 -0.04 6.97 6.83 1jxqA1 HIS 362 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73 1jxqA1 SER 363 H 0.00 0.63 -0.01 -0.55 8.46 8.53 1jxqA1 SER 363 HA -0.16 0.24 1.03 -0.75 4.49 4.84 1jxqA1 SER 363 HB2 -0.12 -0.09 0.14 -0.04 3.95 3.84 1jxqA1 SER 363 HB3 -0.89 -0.01 -0.11 -0.04 3.93 2.87 1jxqA1 GLU 364 H 0.15 0.43 -0.03 -0.55 8.60 8.60 1jxqA1 GLU 364 HA 0.20 0.13 0.94 -0.75 4.29 4.82 1jxqA1 GLU 364 HB2 0.10 -0.00 -0.14 -0.04 2.09 2.01 1jxqA1 GLU 364 HB3 -0.02 -0.10 -0.05 -0.04 1.99 1.79 1jxqA1 GLU 364 HG2 0.03 0.10 -0.13 -0.04 2.34 2.30 1jxqA1 GLU 364 HG3 0.18 -0.02 -0.39 -0.04 2.34 2.07 1jxqA1 ASP 365 H -0.21 0.06 0.11 -0.55 8.40 7.81 1jxqA1 ASP 365 HA -0.77 0.37 0.56 -0.75 4.63 4.02 1jxqA1 ASP 365 HB2 -0.71 -0.15 0.11 -0.04 2.71 1.93 1jxqA1 ASP 365 HB3 -1.54 0.11 0.00 -0.04 2.70 1.23 1jxqA1 LEU 366 H -0.40 0.84 0.39 -0.55 8.37 8.65 1jxqA1 LEU 366 HA -0.03 0.07 0.36 -0.75 4.35 4.00 1jxqA1 LEU 366 HB2 -0.34 0.12 0.12 -0.04 1.64 1.50 1jxqA1 LEU 366 HB3 -0.35 -0.09 0.18 -0.04 1.64 1.33 1jxqA1 LEU 366 HG -0.52 -0.04 -0.31 -0.04 1.64 0.72 1jxqA1 LEU 366 HD13 0.48 -0.01 -0.05 -0.04 0.93 1.32 1jxqA1 LEU 366 HD23 -0.43 0.02 -0.08 -0.04 0.89 0.36 1jxqA1 GLN 367 H -0.20 0.09 -0.15 -0.55 8.47 7.67 1jxqA1 GLN 367 HA 0.07 0.08 0.37 -0.75 4.36 4.13 1jxqA1 GLN 367 HB2 -0.06 -0.03 0.04 -0.04 2.15 2.05 1jxqA1 GLN 367 HB3 0.04 0.05 -0.06 -0.04 2.02 2.01 1jxqA1 GLN 367 HG2 0.04 -0.00 -0.05 -0.04 2.40 2.35 1jxqA1 GLN 367 HG3 -0.14 -0.02 0.02 -0.04 2.39 2.21 1jxqA1 GLN 367 HE21 0.01 0.07 -0.09 -0.04 6.97 6.93 1jxqA1 GLN 367 HE22 -0.04 -0.01 -0.07 -0.04 7.69 7.53 1jxqA1 SER 368 H -0.09 0.10 -0.18 -0.55 8.46 7.74 1jxqA1 SER 368 HA -0.03 0.04 0.35 -0.75 4.49 4.09 1jxqA1 SER 368 HB2 -0.09 0.08 0.09 -0.04 3.95 3.99 1jxqA1 SER 368 HB3 -0.08 0.03 -0.04 -0.04 3.93 3.80 1jxqA1 LEU 369 H -0.02 0.54 -0.35 -0.55 8.37 8.00 1jxqA1 LEU 369 HA 0.05 0.01 0.28 -0.75 4.35 3.94 1jxqA1 LEU 369 HB2 0.10 0.21 0.05 -0.04 1.64 1.96 1jxqA1 LEU 369 HB3 0.17 -0.07 -0.12 -0.04 1.64 1.58 1jxqA1 LEU 369 HG -0.08 0.22 -0.37 -0.04 1.64 1.37 1jxqA1 LEU 369 HD13 -0.72 -0.00 -0.09 -0.04 0.93 0.08 1jxqA1 LEU 369 HD23 0.09 -0.01 -0.29 -0.04 0.89 0.63 1jxqA1 LEU 370 H 0.18 0.48 -0.17 -0.55 8.37 8.31 1jxqA1 LEU 370 HA 0.27 -0.03 0.41 -0.75 4.35 4.25 1jxqA1 LEU 370 HB2 0.28 0.12 0.10 -0.04 1.64 2.10 1jxqA1 LEU 370 HB3 0.28 -0.04 -0.06 -0.04 1.64 1.79 1jxqA1 LEU 370 HG 0.47 -0.04 -0.08 -0.04 1.64 1.95 1jxqA1 LEU 370 HD13 0.43 -0.01 -0.07 -0.04 0.93 1.24 1jxqA1 LEU 370 HD23 0.53 0.03 -0.06 -0.04 0.89 1.35 1jxqA1 LEU 371 H 0.09 0.46 -0.31 -0.55 8.37 8.07 1jxqA1 LEU 371 HA 0.09 0.06 0.49 -0.75 4.35 4.23 1jxqA1 LEU 371 HB2 0.01 0.14 0.14 -0.04 1.64 1.88 1jxqA1 LEU 371 HB3 0.02 -0.03 -0.00 -0.04 1.64 1.59 1jxqA1 LEU 371 HG 0.06 0.12 -0.03 -0.04 1.64 1.74 1jxqA1 LEU 371 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 1jxqA1 LEU 371 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 1jxqA1 ARG 372 H 0.03 0.46 -0.08 -0.55 8.46 8.32 1jxqA1 ARG 372 HA 0.00 0.01 0.39 -0.75 4.34 3.99 1jxqA1 ARG 372 HB2 0.05 0.33 0.22 -0.04 1.90 2.47 1jxqA1 ARG 372 HB3 0.05 -0.06 -0.00 -0.04 1.80 1.74 1jxqA1 ARG 372 HG2 -0.17 -0.04 0.03 -0.04 1.67 1.44 1jxqA1 ARG 372 HG3 -0.14 0.08 0.05 -0.04 1.67 1.63 1jxqA1 ARG 372 HD2 -0.20 -0.00 -0.04 -0.04 3.22 2.93 1jxqA1 ARG 372 HD3 -0.30 -0.02 -0.02 -0.04 3.22 2.83 1jxqA1 VAL 373 H 0.15 0.44 -0.19 -0.55 8.24 8.09 1jxqA1 VAL 373 HA 0.13 -0.01 0.29 -0.75 4.13 3.79 1jxqA1 VAL 373 HB 0.23 0.09 0.10 -0.04 2.12 2.50 1jxqA1 VAL 373 HG13 0.21 -0.02 -0.14 -0.04 0.97 0.98 1jxqA1 VAL 373 HG23 0.19 0.05 -0.11 -0.04 0.95 1.05 1jxqA1 ALA 374 H 0.15 0.66 -0.16 -0.55 8.40 8.50 1jxqA1 ALA 374 HA 0.17 -0.02 0.43 -0.75 4.34 4.15 1jxqA1 ALA 374 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 1jxqA1 ASN 375 H 0.07 0.79 -0.16 -0.55 8.53 8.68 1jxqA1 ASN 375 HA 0.03 0.01 0.45 -0.75 4.76 4.49 1jxqA1 ASN 375 HB2 0.02 0.03 0.08 -0.04 2.88 2.97 1jxqA1 ASN 375 HB3 0.02 0.04 0.16 -0.04 2.79 2.97 1jxqA1 ASN 375 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1jxqA1 ASN 375 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 1jxqA1 ALA 376 H 0.05 0.72 -0.03 -0.55 8.40 8.59 1jxqA1 ALA 376 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 1jxqA1 ALA 376 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 1jxqA1 VAL 377 H 0.08 0.63 -0.01 -0.55 8.24 8.38 1jxqA1 VAL 377 HA -0.07 -0.07 0.38 -0.75 4.13 3.62 1jxqA1 VAL 377 HB 0.18 0.15 0.12 -0.04 2.12 2.53 1jxqA1 VAL 377 HG13 0.35 -0.02 -0.03 -0.04 0.97 1.23 1jxqA1 VAL 377 HG23 0.23 0.02 0.00 -0.04 0.95 1.16 1jxqA1 SER 378 H 0.03 0.44 -0.33 -0.55 8.46 8.05 1jxqA1 SER 378 HA 0.01 0.09 0.50 -0.75 4.49 4.34 1jxqA1 SER 378 HB2 -0.03 -0.14 0.14 -0.04 3.95 3.88 1jxqA1 SER 378 HB3 0.02 0.07 0.23 -0.04 3.93 4.22 1jxqA1 VAL 379 H -0.09 0.39 -0.32 -0.55 8.24 7.68 1jxqA1 VAL 379 HA -0.10 0.14 0.84 -0.75 4.13 4.25 1jxqA1 VAL 379 HB -0.08 -0.09 0.15 -0.04 2.12 2.06 1jxqA1 VAL 379 HG13 -0.05 0.04 0.01 -0.04 0.97 0.93 1jxqA1 VAL 379 HG23 -0.10 0.06 -0.08 -0.04 0.95 0.79 1jxqA1 LYS 380 H -0.25 0.39 -0.18 -0.55 8.42 7.82 1jxqA1 LYS 380 HA -0.34 0.04 0.49 -0.75 4.32 3.75 1jxqA1 LYS 380 HB2 -0.92 0.27 0.20 -0.04 1.87 1.38 1jxqA1 LYS 380 HB3 -1.60 -0.20 0.14 -0.04 1.79 0.10 1jxqA1 LYS 380 HG2 -0.50 -0.04 0.05 -0.04 1.46 0.92 1jxqA1 LYS 380 HG3 -0.40 0.14 0.05 -0.04 1.46 1.20 1jxqA1 LYS 380 HD2 -0.88 -0.02 0.05 -0.04 1.69 0.79 1jxqA1 LYS 380 HD3 -1.65 -0.09 0.03 -0.04 1.68 -0.06 1jxqA1 LYS 380 HE2 -0.30 -0.01 -0.02 -0.04 2.99 2.61 1jxqA1 LYS 380 HE3 -0.22 0.06 -0.08 -0.04 2.99 2.71 1jxqA1 GLY 381 H -0.51 -0.05 0.13 -0.55 8.43 7.45 1jxqA1 GLY 381 HA2 -0.08 -0.07 0.33 -0.51 4.01 3.68 1jxqA1 GLY 381 HA3 0.06 -0.04 0.33 -0.51 4.01 3.85 1jxqA1 ILE 382 H -0.08 -0.04 0.19 -0.55 8.25 7.77 1jxqA1 ILE 382 HA -0.13 0.15 0.62 -0.75 4.18 4.07 1jxqA1 ILE 382 HB -0.26 -0.08 0.11 -0.04 1.89 1.62 1jxqA1 ILE 382 HG12 -0.08 0.06 0.01 -0.04 1.49 1.44 1jxqA1 ILE 382 HG13 -0.07 -0.09 0.08 -0.04 1.21 1.09 1jxqA1 ILE 382 HG23 -0.23 0.01 -0.01 -0.04 0.93 0.66 1jxqA1 ILE 382 HD13 -0.05 -0.01 0.03 -0.04 0.88 0.81 1jxqA1 TYR 383 H -0.19 -0.14 0.08 -0.55 8.29 7.49 1jxqA1 TYR 383 HA -0.06 0.26 0.71 -0.75 4.56 4.72 1jxqA1 TYR 383 HB2 -1.34 -0.13 0.07 -0.04 3.06 1.62 1jxqA1 TYR 383 HB3 -0.06 0.04 -0.03 -0.04 2.98 2.90 1jxqA1 TYR 383 HD2 -0.32 0.02 -0.22 -0.04 7.15 6.59 1jxqA1 TYR 383 HE2 -0.22 0.02 -0.07 -0.04 6.85 6.54 1jxqA1 LYS 384 H 0.16 0.72 0.24 -0.55 8.42 8.98 1jxqA1 LYS 384 HA 0.16 0.28 0.67 -0.75 4.32 4.67 1jxqA1 LYS 384 HB2 -0.04 -0.19 -0.11 -0.04 1.87 1.49 1jxqA1 LYS 384 HB3 -0.04 0.06 -0.02 -0.04 1.79 1.74 1jxqA1 LYS 384 HG2 -0.01 0.08 -0.32 -0.04 1.46 1.17 1jxqA1 LYS 384 HG3 -0.13 -0.17 -0.19 -0.04 1.46 0.93 1jxqA1 LYS 384 HD2 -0.04 0.08 -0.63 -0.04 1.69 1.06 1jxqA1 LYS 384 HD3 -0.10 0.02 -0.14 -0.04 1.68 1.43 1jxqA1 LYS 384 HE2 -0.16 -0.16 0.02 -0.04 2.99 2.65 1jxqA1 LYS 384 HE3 -0.06 -0.08 0.00 -0.04 2.99 2.80 1jxqA1 GLN 385 H 0.22 0.42 0.13 -0.55 8.47 8.70 1jxqA1 GLN 385 HA 0.22 0.05 0.81 -0.75 4.36 4.69 1jxqA1 GLN 385 HB2 0.66 -0.00 -0.12 -0.04 2.15 2.64 1jxqA1 GLN 385 HB3 0.66 0.06 0.06 -0.04 2.02 2.76 1jxqA1 GLN 385 HG2 0.29 0.15 -0.16 -0.04 2.40 2.64 1jxqA1 GLN 385 HG3 0.24 -0.05 0.04 -0.04 2.39 2.58 1jxqA1 GLN 385 HE21 0.32 -0.28 0.02 -0.04 6.97 7.00 1jxqA1 GLN 385 HE22 0.28 0.42 0.03 -0.04 7.69 8.38 1jxqA1 MET 386 H 0.12 0.00 0.08 -0.55 8.47 8.13 1jxqA1 MET 386 HA 0.10 0.36 1.12 -0.75 4.52 5.35 1jxqA1 MET 386 HB2 -0.04 0.01 -0.06 -0.04 2.15 2.01 1jxqA1 MET 386 HB3 0.02 -0.13 0.18 -0.04 2.03 2.06 1jxqA1 MET 386 HG2 -0.02 -0.07 -0.00 -0.04 2.63 2.50 1jxqA1 MET 386 HG3 0.12 0.13 -0.16 -0.04 2.56 2.61 1jxqA1 MET 386 HE3 0.09 0.03 -0.03 -0.04 2.10 2.15 1jxqA1 PRO 387 HA 0.15 0.06 0.05 -0.51 4.44 4.19 1jxqA1 PRO 387 HB2 0.23 -0.07 -0.02 -0.04 2.28 2.38 1jxqA1 PRO 387 HB3 0.25 0.03 0.10 -0.04 2.02 2.36 1jxqA1 PRO 387 HG2 0.27 -0.02 0.02 -0.04 2.03 2.25 1jxqA1 PRO 387 HG3 0.25 0.21 0.12 -0.04 2.03 2.57 1jxqA1 PRO 387 HD2 0.16 0.16 0.24 -0.04 3.68 4.20 1jxqA1 PRO 387 HD3 0.20 0.22 -0.25 -0.04 3.65 3.78 1jxqA1 GLY 388 H 0.19 0.58 0.27 -0.55 8.43 8.92 1jxqA1 GLY 388 HA2 0.16 0.05 0.43 -0.51 4.01 4.14 1jxqA1 GLY 388 HA3 0.18 0.08 0.33 -0.51 4.01 4.09 1jxqA1 CYS 389 H 0.09 0.25 0.21 -0.55 8.50 8.50 1jxqA1 CYS 389 HA 0.31 0.19 0.93 -0.75 4.58 5.26 1jxqA1 CYS 389 HB2 -0.68 0.01 -0.28 -0.04 2.97 1.98 1jxqA1 CYS 389 HB3 -0.14 -0.10 -0.03 -0.04 2.97 2.65 1jxqA1 PHE 390 H 0.23 0.57 0.29 -0.55 8.34 8.88 1jxqA1 PHE 390 HA 0.00 0.13 0.85 -0.75 4.62 4.85 1jxqA1 PHE 390 HB2 0.36 -0.04 0.26 -0.04 3.15 3.69 1jxqA1 PHE 390 HB3 0.37 0.05 0.08 -0.04 3.06 3.52 1jxqA1 PHE 390 HD2 0.14 -0.02 -0.03 -0.04 7.28 7.33 1jxqA1 PHE 390 HE2 -0.17 0.02 -0.00 -0.04 7.38 7.18 1jxqA1 PHE 390 HZ -0.17 -0.03 -0.01 -0.04 7.32 7.07 1jxqA1 ASN 392 H -0.13 0.27 0.05 -0.55 8.53 8.18 1jxqA1 ASN 392 HA 0.21 0.08 0.87 -0.75 4.76 5.16 1jxqA1 ASN 392 HB2 0.17 -0.02 -0.05 -0.04 2.88 2.93 1jxqA1 ASN 392 HB3 0.00 0.06 0.15 -0.04 2.79 2.96 1jxqA1 ASN 392 HD21 0.17 0.01 -0.06 -0.04 7.03 7.10 1jxqA1 ASN 392 HD22 0.40 -0.03 -0.06 -0.04 7.74 8.01 1jxqA1 PHE 393 H 0.40 0.68 0.31 -0.55 8.34 9.18 1jxqA1 PHE 393 HA 0.12 0.23 0.86 -0.75 4.62 5.08 1jxqA1 PHE 393 HB2 0.21 0.10 0.08 -0.04 3.15 3.50 1jxqA1 PHE 393 HB3 0.15 -0.06 0.09 -0.04 3.06 3.20 1jxqA1 PHE 393 HD2 0.21 0.03 -0.13 -0.04 7.28 7.35 1jxqA1 PHE 393 HE2 -0.06 -0.00 -0.03 -0.04 7.38 7.25 1jxqA1 PHE 393 HZ -0.08 -0.00 0.01 -0.04 7.32 7.22 1jxqA1 LEU 394 H 0.25 -0.01 -0.17 -0.55 8.37 7.89 1jxqA1 LEU 394 HA 0.30 0.04 0.58 -0.75 4.35 4.53 1jxqA1 LEU 394 HB2 0.19 -0.03 -0.00 -0.04 1.64 1.76 1jxqA1 LEU 394 HB3 0.30 0.06 0.07 -0.04 1.64 2.04 1jxqA1 LEU 394 HG 0.37 -0.06 -0.16 -0.04 1.64 1.75 1jxqA1 LEU 394 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.77 1jxqA1 LEU 394 HD23 0.18 0.00 -0.19 -0.04 0.89 0.84 1jxqA1 ARG 395 H 0.33 0.11 0.18 -0.55 8.46 8.52 1jxqA1 ARG 395 HA 0.04 0.20 0.86 -0.75 4.34 4.68 1jxqA1 ARG 395 HB2 0.02 0.05 0.01 -0.04 1.90 1.93 1jxqA1 ARG 395 HB3 0.00 0.03 0.08 -0.04 1.80 1.87 1jxqA1 ARG 395 HG2 0.10 0.01 -0.02 -0.04 1.67 1.72 1jxqA1 ARG 395 HG3 0.18 -0.09 -0.08 -0.04 1.67 1.64 1jxqA1 ARG 395 HD2 0.13 -0.02 0.01 -0.04 3.22 3.29 1jxqA1 ARG 395 HD3 0.21 0.07 0.01 -0.04 3.22 3.47 1jxqA1 LYS 396 H -0.30 0.01 0.09 -0.55 8.42 7.66 1jxqA1 LYS 396 HA -0.21 0.22 0.69 -0.75 4.32 4.27 1jxqA1 LYS 396 HB2 -1.28 -0.07 -0.19 -0.04 1.87 0.29 1jxqA1 LYS 396 HB3 -0.35 0.08 -0.63 -0.04 1.79 0.85 1jxqA1 LYS 396 HG2 -0.24 0.29 -0.40 -0.04 1.46 1.08 1jxqA1 LYS 396 HG3 -0.52 -0.26 -0.57 -0.04 1.46 0.06 1jxqA1 LYS 396 HD2 -0.39 -0.06 -0.30 -0.04 1.69 0.90 1jxqA1 LYS 396 HD3 -0.20 0.06 -0.57 -0.04 1.68 0.93 1jxqA1 LYS 396 HE2 -0.08 0.07 -0.03 -0.04 2.99 2.91 1jxqA1 LYS 396 HE3 -0.06 -0.11 -0.08 -0.04 2.99 2.69 1jxqA1 LYS 397 H -0.14 0.84 0.41 -0.55 8.42 8.98 1jxqA1 LYS 397 HA -0.16 -0.02 0.63 -0.75 4.32 4.02 1jxqA1 LYS 397 HB2 0.01 0.12 0.08 -0.04 1.87 2.04 1jxqA1 LYS 397 HB3 -0.35 -0.14 0.05 -0.04 1.79 1.31 1jxqA1 LYS 397 HG2 -0.09 -0.06 -0.00 -0.04 1.46 1.27 1jxqA1 LYS 397 HG3 -0.04 0.19 0.09 -0.04 1.46 1.66 1jxqA1 LYS 397 HD2 0.10 0.05 -0.04 -0.04 1.69 1.76 1jxqA1 LYS 397 HD3 -0.10 -0.12 0.00 -0.04 1.68 1.42 1jxqA1 LYS 397 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1jxqA1 LYS 397 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 1jxqA1 LEU 398 H -0.33 -0.02 0.19 -0.55 8.37 7.67 1jxqA1 LEU 398 HA -0.02 0.33 1.03 -0.75 4.35 4.93 1jxqA1 LEU 398 HB2 0.01 0.09 -0.07 -0.04 1.64 1.63 1jxqA1 LEU 398 HB3 -0.31 -0.22 0.17 -0.04 1.64 1.24 1jxqA1 LEU 398 HG -0.66 -0.05 -0.33 -0.04 1.64 0.56 1jxqA1 LEU 398 HD13 -0.07 0.05 -0.03 -0.04 0.93 0.83 1jxqA1 LEU 398 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 1jxqA1 PHE 399 H 0.08 0.41 0.11 -0.55 8.34 8.39 1jxqA1 PHE 399 HA -0.10 0.09 0.84 -0.75 4.62 4.69 1jxqA1 PHE 399 HB2 -0.04 0.07 0.09 -0.04 3.15 3.23 1jxqA1 PHE 399 HB3 -0.03 0.17 -0.06 -0.04 3.06 3.10 1jxqA1 PHE 399 HD2 -0.04 0.15 -0.28 -0.04 7.28 7.07 1jxqA1 PHE 399 HE2 -0.05 0.04 -0.22 -0.04 7.38 7.12 1jxqA1 PHE 399 HZ -0.04 -0.04 -0.08 -0.04 7.32 7.12 1jxqA1 PHE 400 H 0.15 0.13 0.10 -0.55 8.34 8.16 1jxqA1 PHE 400 HA 0.09 0.08 0.49 -0.75 4.62 4.53 1jxqA1 PHE 400 HB2 0.01 0.01 -0.00 -0.04 3.15 3.13 1jxqA1 PHE 400 HB3 0.09 0.14 -0.06 -0.04 3.06 3.19 1jxqA1 PHE 400 HD2 0.12 0.09 0.01 -0.04 7.28 7.46 1jxqA1 PHE 400 HE2 0.09 -0.03 -0.07 -0.04 7.38 7.34 1jxqA1 PHE 400 HZ 0.40 -0.06 -0.08 -0.04 7.32 7.54 1jxqA1 LYS 401 H 0.14 0.16 0.13 -0.55 8.42 8.30 1jxqA1 LYS 401 HA -0.07 0.06 0.54 -0.75 4.32 4.10 1jxqA1 LYS 401 HB2 -0.14 0.03 0.11 -0.04 1.87 1.82 1jxqA1 LYS 401 HB3 -0.37 0.03 0.05 -0.04 1.79 1.46 1jxqA1 LYS 401 HG2 -0.79 -0.03 -0.08 -0.04 1.46 0.52 1jxqA1 LYS 401 HG3 -0.53 0.06 -0.11 -0.04 1.46 0.84 1jxqA1 LYS 401 HD2 -0.09 -0.06 -0.01 -0.04 1.69 1.49 1jxqA1 LYS 401 HD3 -0.10 -0.01 0.05 -0.04 1.68 1.58 1jxqA1 LYS 401 HE2 -0.04 0.15 -0.02 -0.04 2.99 3.04 1jxqA1 LYS 401 HE3 -0.08 -0.09 -0.08 -0.04 2.99 2.69 1jxqA1 THR 402 H -0.03 0.15 0.17 -0.55 8.28 8.02 1jxqA1 THR 402 HA 0.03 0.23 0.82 -0.75 4.39 4.71 1jxqA1 THR 402 HB 0.07 -0.08 -0.05 -0.04 4.32 4.22 1jxqA1 THR 402 HG23 0.10 0.01 -0.33 -0.04 1.22 0.95 1jxqA1 SER 403 H 0.08 0.13 0.05 -0.55 8.46 8.18 1jxqA1 SER 403 HA 0.17 0.12 0.17 -0.75 4.49 4.19 1jxqA1 SER 403 HB2 0.03 -0.01 0.07 -0.04 3.95 4.01 1jxqA1 SER 403 HB3 0.04 0.01 0.10 -0.04 3.93 4.04