============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. HIS 3 0.900 -21.964 15.605 3.856 -99.200 -91.000 TRP 14 1.040 -9.200 -3.379 1.322 -99.200 -91.000 TRP6 14 1.020 -7.047 -3.083 2.242 -99.200 -91.000 PHE 19 1.000 -9.367 9.242 -4.359 -99.200 -91.000 TYR 24 0.840 -16.879 15.778 2.763 -99.200 -91.000 HIS 26 0.900 -10.545 23.871 5.321 -99.200 -91.000 TYR 34 0.840 -6.279 14.291 16.590 -99.200 -91.000 PHE 37 1.000 -0.197 7.785 15.754 -99.200 -91.000 PHE 46 1.000 4.196 3.706 22.163 -99.200 -91.000 PHE 53 1.000 -0.202 12.394 15.583 -99.200 -91.000 TYR 56 0.840 6.645 14.215 12.175 -99.200 -91.000 HIS 63 0.900 8.551 19.384 4.849 -99.200 -91.000 TYR 64 0.840 3.923 12.527 1.665 -99.200 -91.000 HIS 65 0.900 7.576 17.687 -3.936 -99.200 -91.000 TYR 70 0.840 -0.150 6.620 -6.781 -99.200 -91.000 HIS 71 0.900 4.521 8.120 -6.309 -99.200 -91.000 HIS 75 0.900 0.814 6.110 -2.352 -99.200 -91.000 HIS 84 0.900 -6.469 1.695 12.068 -99.200 -91.000 PHE 96 1.000 2.651 -7.551 13.900 -99.200 -91.000 PHE 106 1.000 7.379 8.447 11.947 -99.200 -91.000 HIS 111 0.900 4.698 5.107 1.506 -99.200 -91.000 HIS 115 0.900 7.890 9.970 -5.777 -99.200 -91.000 PHE 122 1.000 13.727 12.035 -15.030 -99.200 -91.000 TYR 134 0.840 20.102 9.445 0.075 -99.200 -91.000 HIS 143 0.900 14.878 13.390 -0.127 -99.200 -91.000 HIS 144 0.900 10.324 9.074 -0.541 -99.200 -91.000 PHE 149 1.000 13.345 7.905 11.511 -99.200 -91.000 HIS 156 0.900 10.135 23.166 17.004 -99.200 -91.000 PHE 159 1.000 8.259 8.395 16.866 -99.200 -91.000 HIS 186 0.900 6.770 -7.541 -5.971 -99.200 -91.000 TYR 213 0.840 13.430 -6.814 14.746 -99.200 -91.000 HIS 225 0.900 5.943 -4.471 -1.837 -99.200 -91.000 TYR 239 0.840 -7.332 -0.931 -10.143 -99.200 -91.000 TRP 242 1.040 -6.314 5.033 -5.126 -99.200 -91.000 TRP6 242 1.020 -5.208 6.872 -4.098 -99.200 -91.000 PHE 250 1.000 4.385 5.049 -13.603 -99.200 -91.000 PHE 251 1.000 0.479 8.004 -20.247 -99.200 -91.000 HIS 270 0.900 2.893 11.064 -28.107 -99.200 -91.000 PHE 281 1.000 0.804 -2.499 -10.243 -99.200 -91.000 TYR 284 0.840 3.027 -11.067 -16.189 -99.200 -91.000 HIS 287 0.900 -3.806 -13.500 -8.088 -99.200 -91.000 TRP 290 1.040 -2.547 -7.386 -2.435 -99.200 -91.000 TRP6 290 1.020 -3.268 -6.842 -0.269 -99.200 -91.000 TRP 293 1.040 -1.709 -9.952 3.670 -99.200 -91.000 TRP6 293 1.020 -0.085 -9.351 5.272 -99.200 -91.000 TRP 314 1.040 -14.551 -2.221 -15.509 -99.200 -91.000 TRP6 314 1.020 -13.087 -0.399 -15.893 -99.200 -91.000 TYR 315 0.840 -8.322 -0.733 -15.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn0A1 GLU 163 HA -0.02 0.12 0.26 -0.75 4.29 3.89 1xn0A1 GLU 163 HB2 -0.04 0.03 0.01 -0.04 2.09 2.05 1xn0A1 GLU 163 HB3 -0.00 0.10 0.08 -0.04 1.99 2.12 1xn0A1 GLU 163 HG2 0.01 0.09 0.08 -0.04 2.34 2.49 1xn0A1 GLU 163 HG3 -0.08 -0.23 0.16 -0.04 2.34 2.15 1xn0A1 ASP 164 H -0.18 0.18 0.16 -0.55 8.40 8.01 1xn0A1 ASP 164 HA -0.11 0.15 0.71 -0.75 4.63 4.62 1xn0A1 ASP 164 HB2 -0.30 0.00 0.10 -0.04 2.71 2.47 1xn0A1 ASP 164 HB3 -0.20 0.02 0.04 -0.04 2.70 2.52 1xn0A1 HIS 165 H -0.35 0.18 0.04 -0.55 8.41 7.74 1xn0A1 HIS 165 HA -0.22 0.08 0.47 -0.75 4.63 4.20 1xn0A1 HIS 165 HB2 -1.18 0.14 0.06 -0.04 3.26 2.25 1xn0A1 HIS 165 HB3 -1.08 0.02 -0.03 -0.04 3.20 2.07 1xn0A1 HIS 165 HD2 -0.20 0.05 0.04 -0.04 6.97 6.81 1xn0A1 HIS 165 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.66 1xn0A1 LEU 166 H -0.19 0.23 -0.35 -0.55 8.37 7.52 1xn0A1 LEU 166 HA 0.10 0.06 0.39 -0.75 4.35 4.16 1xn0A1 LEU 166 HB2 0.09 0.11 0.08 -0.04 1.64 1.89 1xn0A1 LEU 166 HB3 0.00 0.10 0.08 -0.04 1.64 1.79 1xn0A1 LEU 166 HG 0.06 -0.05 -0.23 -0.04 1.64 1.38 1xn0A1 LEU 166 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.96 1xn0A1 LEU 166 HD23 0.07 0.07 -0.02 -0.04 0.89 0.96 1xn0A1 ALA 167 H -0.04 0.25 -0.32 -0.55 8.40 7.75 1xn0A1 ALA 167 HA 0.02 0.05 0.26 -0.75 4.34 3.91 1xn0A1 ALA 167 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1xn0A1 LYS 168 H -0.04 0.37 -0.34 -0.55 8.42 7.85 1xn0A1 LYS 168 HA 0.00 0.05 0.42 -0.75 4.32 4.04 1xn0A1 LYS 168 HB2 -0.03 0.01 0.08 -0.04 1.87 1.88 1xn0A1 LYS 168 HB3 -0.01 0.04 0.12 -0.04 1.79 1.90 1xn0A1 LYS 168 HG2 0.04 0.00 -0.23 -0.04 1.46 1.23 1xn0A1 LYS 168 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.40 1xn0A1 LYS 168 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1xn0A1 LYS 168 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 1xn0A1 LYS 168 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 1xn0A1 LYS 168 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.93 1xn0A1 GLU 169 H 0.04 0.48 -0.22 -0.55 8.60 8.35 1xn0A1 GLU 169 HA 0.06 -0.01 0.42 -0.75 4.29 4.00 1xn0A1 GLU 169 HB2 0.13 0.09 0.12 -0.04 2.09 2.39 1xn0A1 GLU 169 HB3 0.11 0.12 0.10 -0.04 1.99 2.28 1xn0A1 GLU 169 HG2 0.11 -0.05 -0.04 -0.04 2.34 2.32 1xn0A1 GLU 169 HG3 0.07 -0.04 -0.09 -0.04 2.34 2.24 1xn0A1 LEU 170 H 0.05 0.59 -0.17 -0.55 8.37 8.30 1xn0A1 LEU 170 HA 0.05 0.01 0.23 -0.75 4.35 3.89 1xn0A1 LEU 170 HB2 0.04 0.07 0.01 -0.04 1.64 1.72 1xn0A1 LEU 170 HB3 0.04 -0.05 0.06 -0.04 1.64 1.65 1xn0A1 LEU 170 HG 0.06 0.13 -0.01 -0.04 1.64 1.78 1xn0A1 LEU 170 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 1xn0A1 LEU 170 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.84 1xn0A1 GLU 171 H 0.03 0.41 -0.61 -0.55 8.60 7.89 1xn0A1 GLU 171 HA 0.03 0.03 0.52 -0.75 4.29 4.12 1xn0A1 GLU 171 HB2 0.03 0.24 0.12 -0.04 2.09 2.44 1xn0A1 GLU 171 HB3 0.03 -0.08 0.01 -0.04 1.99 1.91 1xn0A1 GLU 171 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 1xn0A1 GLU 171 HG3 0.02 0.18 0.07 -0.04 2.34 2.57 1xn0A1 ASP 172 H 0.05 0.49 -0.21 -0.55 8.40 8.19 1xn0A1 ASP 172 HA 0.06 0.10 0.61 -0.75 4.63 4.64 1xn0A1 ASP 172 HB2 0.05 0.16 0.07 -0.04 2.71 2.95 1xn0A1 ASP 172 HB3 0.06 -0.13 0.05 -0.04 2.70 2.64 1xn0A1 LEU 173 H 0.07 0.49 -0.55 -0.55 8.37 7.83 1xn0A1 LEU 173 HA 0.08 0.00 0.34 -0.75 4.35 4.02 1xn0A1 LEU 173 HB2 0.05 0.14 0.14 -0.04 1.64 1.94 1xn0A1 LEU 173 HB3 0.09 -0.01 0.06 -0.04 1.64 1.73 1xn0A1 LEU 173 HG 0.06 0.03 -0.22 -0.04 1.64 1.48 1xn0A1 LEU 173 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1xn0A1 LEU 173 HD23 -0.03 -0.02 -0.20 -0.04 0.89 0.60 1xn0A1 ASN 174 H 0.12 0.11 -0.29 -0.55 8.53 7.92 1xn0A1 ASN 174 HA 0.17 0.17 0.43 -0.75 4.76 4.78 1xn0A1 ASN 174 HB2 0.08 -0.01 -0.01 -0.04 2.88 2.90 1xn0A1 ASN 174 HB3 0.06 0.03 0.13 -0.04 2.79 2.96 1xn0A1 ASN 174 HD21 0.09 0.01 -0.01 -0.04 7.03 7.08 1xn0A1 ASN 174 HD22 0.07 -0.01 0.00 -0.04 7.74 7.76 1xn0A1 LYS 175 H 0.12 0.51 -0.50 -0.55 8.42 8.00 1xn0A1 LYS 175 HA 0.15 0.24 1.02 -0.75 4.32 4.98 1xn0A1 LYS 175 HB2 0.10 0.05 0.00 -0.04 1.87 1.98 1xn0A1 LYS 175 HB3 0.12 -0.18 0.07 -0.04 1.79 1.76 1xn0A1 LYS 175 HG2 0.08 0.09 -0.10 -0.04 1.46 1.49 1xn0A1 LYS 175 HG3 0.08 -0.04 -0.27 -0.04 1.46 1.19 1xn0A1 LYS 175 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.64 1xn0A1 LYS 175 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.65 1xn0A1 LYS 175 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1xn0A1 LYS 175 HE3 0.05 0.06 -0.04 -0.04 2.99 3.02 1xn0A1 TRP 176 H 0.33 0.16 0.15 -0.55 7.97 8.07 1xn0A1 TRP 176 HA 0.02 0.16 0.45 -0.75 4.62 4.50 1xn0A1 TRP 176 HB2 0.01 0.03 0.14 -0.04 3.23 3.36 1xn0A1 TRP 176 HB3 -0.00 -0.04 0.04 -0.04 3.23 3.19 1xn0A1 TRP 176 HD1 -0.07 -0.03 -0.01 -0.04 7.22 7.08 1xn0A1 TRP 176 HE1 -0.26 0.15 -0.17 -0.04 10.20 9.89 1xn0A1 TRP 176 HE3 0.02 -0.00 -0.04 -0.04 7.59 7.53 1xn0A1 TRP 176 HZ2 -0.31 0.01 -0.04 -0.04 7.44 7.06 1xn0A1 TRP 176 HZ3 0.04 0.16 0.05 -0.04 7.13 7.34 1xn0A1 TRP 176 HH2 0.17 0.02 -0.08 -0.04 7.19 7.26 1xn0A1 GLY 177 H 0.17 0.02 -0.19 -0.55 8.43 7.88 1xn0A1 GLY 177 HA2 0.04 0.04 0.47 -0.51 4.01 4.05 1xn0A1 GLY 177 HA3 0.07 -0.03 0.26 -0.51 4.01 3.81 1xn0A1 LEU 178 H 0.04 0.35 -0.54 -0.55 8.37 7.67 1xn0A1 LEU 178 HA 0.04 -0.01 0.41 -0.75 4.35 4.04 1xn0A1 LEU 178 HB2 0.05 0.42 0.04 -0.04 1.64 2.11 1xn0A1 LEU 178 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1xn0A1 LEU 178 HG 0.03 -0.21 -0.16 -0.04 1.64 1.26 1xn0A1 LEU 178 HD13 0.05 0.02 -0.29 -0.04 0.93 0.67 1xn0A1 LEU 178 HD23 0.01 -0.03 -0.26 -0.04 0.89 0.57 1xn0A1 ASN 179 H 0.04 0.18 0.10 -0.55 8.53 8.30 1xn0A1 ASN 179 HA 0.05 0.19 0.92 -0.75 4.76 5.17 1xn0A1 ASN 179 HB2 0.04 0.16 0.04 -0.04 2.88 3.08 1xn0A1 ASN 179 HB3 0.05 -0.01 0.22 -0.04 2.79 3.00 1xn0A1 ASN 179 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 1xn0A1 ASN 179 HD22 0.01 0.08 0.01 -0.04 7.74 7.79 1xn0A1 ILE 180 H -0.01 0.32 0.03 -0.55 8.25 8.04 1xn0A1 ILE 180 HA -0.05 0.10 0.30 -0.75 4.18 3.77 1xn0A1 ILE 180 HB -0.05 0.11 0.02 -0.04 1.89 1.93 1xn0A1 ILE 180 HG12 -0.08 0.06 -0.13 -0.04 1.49 1.30 1xn0A1 ILE 180 HG13 -0.13 -0.09 -0.01 -0.04 1.21 0.94 1xn0A1 ILE 180 HG23 -0.26 0.00 -0.11 -0.04 0.93 0.52 1xn0A1 ILE 180 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.76 1xn0A1 PHE 181 H -0.02 0.11 -0.17 -0.55 8.34 7.71 1xn0A1 PHE 181 HA -0.18 0.10 0.45 -0.75 4.62 4.23 1xn0A1 PHE 181 HB2 -0.20 -0.02 0.02 -0.04 3.15 2.92 1xn0A1 PHE 181 HB3 -0.22 0.05 0.00 -0.04 3.06 2.85 1xn0A1 PHE 181 HD2 -0.30 -0.02 0.03 -0.04 7.28 6.94 1xn0A1 PHE 181 HE2 -0.77 0.05 -0.00 -0.04 7.38 6.62 1xn0A1 PHE 181 HZ -2.17 0.03 -0.09 -0.04 7.32 5.05 1xn0A1 ASN 182 H 0.05 0.14 -0.26 -0.55 8.53 7.92 1xn0A1 ASN 182 HA -0.17 0.05 0.43 -0.75 4.76 4.32 1xn0A1 ASN 182 HB2 0.07 0.17 0.13 -0.04 2.88 3.21 1xn0A1 ASN 182 HB3 0.17 0.02 -0.00 -0.04 2.79 2.94 1xn0A1 ASN 182 HD21 0.02 0.00 0.00 -0.04 7.03 7.01 1xn0A1 ASN 182 HD22 0.07 0.04 0.03 -0.04 7.74 7.84 1xn0A1 VAL 183 H 0.00 0.28 -0.20 -0.55 8.24 7.78 1xn0A1 VAL 183 HA 0.12 0.06 0.31 -0.75 4.13 3.87 1xn0A1 VAL 183 HB 0.07 0.01 0.02 -0.04 2.12 2.17 1xn0A1 VAL 183 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 1xn0A1 VAL 183 HG23 0.01 0.02 -0.12 -0.04 0.95 0.81 1xn0A1 ALA 184 H -0.08 0.47 -0.25 -0.55 8.40 7.99 1xn0A1 ALA 184 HA -0.06 -0.04 0.31 -0.75 4.34 3.80 1xn0A1 ALA 184 HB3 -0.11 0.04 0.11 -0.04 1.41 1.41 1xn0A1 GLY 185 H -0.21 0.50 -0.10 -0.55 8.43 8.08 1xn0A1 GLY 185 HA2 -0.21 -0.02 0.37 -0.51 4.01 3.64 1xn0A1 GLY 185 HA3 -0.46 0.05 0.32 -0.51 4.01 3.40 1xn0A1 TYR 186 H -0.24 0.39 -0.42 -0.55 8.29 7.47 1xn0A1 TYR 186 HA -0.08 0.11 0.69 -0.75 4.56 4.52 1xn0A1 TYR 186 HB2 -0.00 0.05 0.04 -0.04 3.06 3.11 1xn0A1 TYR 186 HB3 0.00 0.00 0.16 -0.04 2.98 3.11 1xn0A1 TYR 186 HD2 -0.00 0.04 -0.16 -0.04 7.15 6.99 1xn0A1 TYR 186 HE2 -0.07 -0.03 -0.07 -0.04 6.85 6.65 1xn0A1 SER 187 H -0.05 0.41 -0.25 -0.55 8.46 8.02 1xn0A1 SER 187 HA 0.03 0.18 0.81 -0.75 4.49 4.76 1xn0A1 SER 187 HB2 0.04 -0.00 0.02 -0.04 3.95 3.96 1xn0A1 SER 187 HB3 0.05 0.05 -0.18 -0.04 3.93 3.81 1xn0A1 HIS 188 H -0.20 0.22 -0.03 -0.55 8.41 7.84 1xn0A1 HIS 188 HA -0.00 0.04 0.29 -0.75 4.63 4.19 1xn0A1 HIS 188 HB2 -0.00 0.16 -0.05 -0.04 3.26 3.33 1xn0A1 HIS 188 HB3 -0.01 0.00 0.18 -0.04 3.20 3.34 1xn0A1 HIS 188 HD2 0.01 0.02 -0.16 -0.04 6.97 6.80 1xn0A1 HIS 188 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 1xn0A1 ASN 189 H -0.03 0.24 -0.07 -0.55 8.53 8.13 1xn0A1 ASN 189 HA -0.03 -0.01 0.24 -0.75 4.76 4.20 1xn0A1 ASN 189 HB2 -0.01 -0.03 -0.06 -0.04 2.88 2.74 1xn0A1 ASN 189 HB3 0.00 0.10 0.13 -0.04 2.79 2.99 1xn0A1 ASN 189 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.98 1xn0A1 ASN 189 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 1xn0A1 ARG 190 H 0.01 0.16 -0.57 -0.55 8.46 7.51 1xn0A1 ARG 190 HA -0.01 0.10 0.64 -0.75 4.34 4.31 1xn0A1 ARG 190 HB2 0.03 0.33 0.05 -0.04 1.90 2.27 1xn0A1 ARG 190 HB3 0.00 -0.17 0.16 -0.04 1.80 1.75 1xn0A1 ARG 190 HG2 -0.00 -0.07 0.08 -0.04 1.67 1.64 1xn0A1 ARG 190 HG3 0.02 0.20 -0.16 -0.04 1.67 1.69 1xn0A1 ARG 190 HD2 -0.01 -0.09 0.03 -0.04 3.22 3.11 1xn0A1 ARG 190 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1xn0A1 PRO 191 HA -0.02 0.12 0.23 -0.51 4.44 4.26 1xn0A1 PRO 191 HB2 -0.09 0.06 -0.11 -0.04 2.28 2.11 1xn0A1 PRO 191 HB3 -0.08 0.01 0.02 -0.04 2.02 1.93 1xn0A1 PRO 191 HG2 -0.10 -0.02 -0.20 -0.04 2.03 1.67 1xn0A1 PRO 191 HG3 -0.10 0.01 -0.07 -0.04 2.03 1.83 1xn0A1 PRO 191 HD2 -0.04 0.32 -0.46 -0.04 3.68 3.46 1xn0A1 PRO 191 HD3 -0.05 0.02 -0.16 -0.04 3.65 3.42 1xn0A1 LEU 192 H -0.07 0.07 -0.28 -0.55 8.37 7.54 1xn0A1 LEU 192 HA -0.05 0.06 0.35 -0.75 4.35 3.95 1xn0A1 LEU 192 HB2 -0.17 0.07 0.08 -0.04 1.64 1.58 1xn0A1 LEU 192 HB3 -0.09 -0.02 0.05 -0.04 1.64 1.54 1xn0A1 LEU 192 HG -0.05 -0.00 -0.23 -0.04 1.64 1.32 1xn0A1 LEU 192 HD13 -0.08 -0.03 -0.15 -0.04 0.93 0.63 1xn0A1 LEU 192 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 1xn0A1 THR 193 H -0.03 0.09 -0.25 -0.55 8.28 7.54 1xn0A1 THR 193 HA -0.04 0.02 0.18 -0.75 4.39 3.79 1xn0A1 THR 193 HB -0.01 0.18 0.08 -0.04 4.32 4.52 1xn0A1 THR 193 HG23 -0.05 -0.01 0.05 -0.04 1.22 1.16 1xn0A1 ILE 195 HA 0.06 -0.13 0.32 -0.75 4.18 3.68 1xn0A1 ILE 195 HB 0.01 0.06 0.10 -0.04 1.89 2.03 1xn0A1 ILE 195 HG12 0.01 0.05 -0.02 -0.04 1.49 1.49 1xn0A1 ILE 195 HG13 0.02 -0.08 0.04 -0.04 1.21 1.14 1xn0A1 ILE 195 HG23 0.01 0.03 -0.08 -0.04 0.93 0.86 1xn0A1 ILE 195 HD13 0.03 -0.01 0.00 -0.04 0.88 0.85 1xn0A1 MET 196 H 0.10 0.67 -0.67 -0.55 8.47 8.03 1xn0A1 MET 196 HA 0.23 0.01 0.38 -0.75 4.52 4.38 1xn0A1 MET 196 HB2 0.09 0.18 0.12 -0.04 2.15 2.50 1xn0A1 MET 196 HB3 0.21 -0.09 -0.02 -0.04 2.03 2.09 1xn0A1 MET 196 HG2 0.06 0.06 -0.00 -0.04 2.63 2.71 1xn0A1 MET 196 HG3 0.04 -0.05 -0.06 -0.04 2.56 2.45 1xn0A1 MET 196 HE3 0.28 -0.02 -0.13 -0.04 2.10 2.18 1xn0A1 TYR 197 H 0.32 0.56 0.24 -0.55 8.29 8.86 1xn0A1 TYR 197 HA 0.16 -0.01 0.43 -0.75 4.56 4.39 1xn0A1 TYR 197 HB2 0.22 0.14 0.12 -0.04 3.06 3.50 1xn0A1 TYR 197 HB3 0.11 0.02 0.01 -0.04 2.98 3.08 1xn0A1 TYR 197 HD2 0.14 0.02 -0.08 -0.04 7.15 7.19 1xn0A1 TYR 197 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 1xn0A1 ALA 198 H 0.15 0.19 -0.23 -0.55 8.40 7.97 1xn0A1 ALA 198 HA -0.03 0.02 0.43 -0.75 4.34 4.00 1xn0A1 ALA 198 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1xn0A1 ILE 199 H 0.03 0.79 -0.08 -0.55 8.25 8.45 1xn0A1 ILE 199 HA -0.29 0.02 0.33 -0.75 4.18 3.49 1xn0A1 ILE 199 HB 0.15 0.12 0.13 -0.04 1.89 2.24 1xn0A1 ILE 199 HG12 -0.54 -0.01 -0.02 -0.04 1.49 0.88 1xn0A1 ILE 199 HG13 -0.11 0.02 0.06 -0.04 1.21 1.14 1xn0A1 ILE 199 HG23 -0.14 -0.02 -0.17 -0.04 0.93 0.56 1xn0A1 ILE 199 HD13 0.04 -0.02 -0.24 -0.04 0.88 0.62 1xn0A1 PHE 200 H 0.22 0.50 -0.26 -0.55 8.34 8.25 1xn0A1 PHE 200 HA -0.08 0.02 0.34 -0.75 4.62 4.14 1xn0A1 PHE 200 HB2 -0.36 0.18 0.14 -0.04 3.15 3.06 1xn0A1 PHE 200 HB3 -0.38 -0.17 -0.05 -0.04 3.06 2.42 1xn0A1 PHE 200 HD2 -0.09 0.04 -0.07 -0.04 7.28 7.12 1xn0A1 PHE 200 HE2 0.16 0.01 -0.10 -0.04 7.38 7.41 1xn0A1 PHE 200 HZ 0.26 0.01 -0.07 -0.04 7.32 7.48 1xn0A1 GLN 201 H -0.14 0.55 -0.13 -0.55 8.47 8.20 1xn0A1 GLN 201 HA -0.13 -0.07 0.53 -0.75 4.36 3.94 1xn0A1 GLN 201 HB2 -0.19 0.14 0.18 -0.04 2.15 2.25 1xn0A1 GLN 201 HB3 -0.14 -0.03 0.02 -0.04 2.02 1.83 1xn0A1 GLN 201 HG2 -0.43 -0.14 0.03 -0.04 2.40 1.82 1xn0A1 GLN 201 HG3 -0.85 0.22 0.06 -0.04 2.39 1.77 1xn0A1 GLN 201 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.87 1xn0A1 GLN 201 HE22 -0.21 0.04 -0.04 -0.04 7.69 7.44 1xn0A1 GLU 202 H -0.07 0.63 -0.04 -0.55 8.60 8.57 1xn0A1 GLU 202 HA -0.01 0.00 0.42 -0.75 4.29 3.95 1xn0A1 GLU 202 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 1xn0A1 GLU 202 HB3 -0.05 0.15 0.13 -0.04 1.99 2.17 1xn0A1 GLU 202 HG2 0.18 -0.01 -0.08 -0.04 2.34 2.38 1xn0A1 GLU 202 HG3 0.12 0.03 -0.31 -0.04 2.34 2.14 1xn0A1 ARG 203 H -0.05 0.30 -0.40 -0.55 8.46 7.77 1xn0A1 ARG 203 HA 0.01 0.16 0.63 -0.75 4.34 4.39 1xn0A1 ARG 203 HB2 -0.10 0.03 0.07 -0.04 1.90 1.85 1xn0A1 ARG 203 HB3 -0.03 -0.08 0.09 -0.04 1.80 1.73 1xn0A1 ARG 203 HG2 0.10 0.01 -0.04 -0.04 1.67 1.70 1xn0A1 ARG 203 HG3 0.14 0.07 -0.05 -0.04 1.67 1.78 1xn0A1 ARG 203 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.15 1xn0A1 ARG 203 HD3 0.04 -0.08 -0.05 -0.04 3.22 3.08 1xn0A1 ASP 204 H -0.05 0.37 -0.37 -0.55 8.40 7.81 1xn0A1 ASP 204 HA -0.04 -0.01 0.39 -0.75 4.63 4.21 1xn0A1 ASP 204 HB2 -0.03 0.20 -0.40 -0.04 2.71 2.44 1xn0A1 ASP 204 HB3 -0.05 -0.14 0.26 -0.04 2.70 2.73 1xn0A1 LEU 205 H -0.08 0.44 -0.17 -0.55 8.37 8.01 1xn0A1 LEU 205 HA 0.02 0.07 0.41 -0.75 4.35 4.09 1xn0A1 LEU 205 HB2 -0.33 0.01 0.06 -0.04 1.64 1.34 1xn0A1 LEU 205 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 1xn0A1 LEU 205 HG -0.18 0.07 -0.10 -0.04 1.64 1.39 1xn0A1 LEU 205 HD13 -0.81 0.00 -0.09 -0.04 0.93 -0.01 1xn0A1 LEU 205 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 1xn0A1 LEU 206 H 0.02 0.19 -0.18 -0.55 8.37 7.85 1xn0A1 LEU 206 HA 0.09 0.08 0.42 -0.75 4.35 4.18 1xn0A1 LEU 206 HB2 -0.03 -0.04 -0.01 -0.04 1.64 1.52 1xn0A1 LEU 206 HB3 -0.01 0.18 0.00 -0.04 1.64 1.77 1xn0A1 LEU 206 HG -0.13 -0.04 -0.12 -0.04 1.64 1.32 1xn0A1 LEU 206 HD13 -0.12 -0.00 -0.05 -0.04 0.93 0.72 1xn0A1 LEU 206 HD23 -0.46 0.02 -0.11 -0.04 0.89 0.31 1xn0A1 LYS 207 H -0.01 0.13 -0.32 -0.55 8.42 7.66 1xn0A1 LYS 207 HA -0.00 0.06 0.42 -0.75 4.32 4.05 1xn0A1 LYS 207 HB2 -0.04 0.13 0.14 -0.04 1.87 2.07 1xn0A1 LYS 207 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 1xn0A1 LYS 207 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1xn0A1 LYS 207 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 1xn0A1 LYS 207 HD2 -0.02 0.05 0.04 -0.04 1.69 1.71 1xn0A1 LYS 207 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1xn0A1 LYS 207 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1xn0A1 LYS 207 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 1xn0A1 THR 208 H -0.08 0.55 0.03 -0.55 8.28 8.23 1xn0A1 THR 208 HA -0.20 0.01 0.32 -0.75 4.39 3.77 1xn0A1 THR 208 HB -0.33 0.02 0.12 -0.04 4.32 4.09 1xn0A1 THR 208 HG23 -0.75 -0.03 -0.06 -0.04 1.22 0.34 1xn0A1 PHE 209 H 0.06 0.44 -0.35 -0.55 8.34 7.94 1xn0A1 PHE 209 HA 0.03 0.15 0.71 -0.75 4.62 4.75 1xn0A1 PHE 209 HB2 0.08 0.13 0.01 -0.04 3.15 3.34 1xn0A1 PHE 209 HB3 0.09 -0.03 0.06 -0.04 3.06 3.14 1xn0A1 PHE 209 HD2 0.02 0.07 -0.03 -0.04 7.28 7.30 1xn0A1 PHE 209 HE2 -0.02 -0.00 -0.10 -0.04 7.38 7.22 1xn0A1 PHE 209 HZ -0.01 -0.24 -0.41 -0.04 7.32 6.63 1xn0A1 ARG 210 H 0.04 0.40 -0.45 -0.55 8.46 7.90 1xn0A1 ARG 210 HA 0.05 0.05 0.34 -0.75 4.34 4.02 1xn0A1 ARG 210 HB2 0.07 0.04 -0.14 -0.04 1.90 1.83 1xn0A1 ARG 210 HB3 0.05 -0.09 0.13 -0.04 1.80 1.85 1xn0A1 ARG 210 HG2 0.02 0.02 0.07 -0.04 1.67 1.74 1xn0A1 ARG 210 HG3 0.02 0.08 -0.08 -0.04 1.67 1.65 1xn0A1 ARG 210 HD2 0.02 -0.06 0.01 -0.04 3.22 3.15 1xn0A1 ARG 210 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1xn0A1 ILE 211 H 0.10 0.47 -0.06 -0.55 8.25 8.22 1xn0A1 ILE 211 HA 0.08 0.14 0.88 -0.75 4.18 4.52 1xn0A1 ILE 211 HB 0.08 -0.14 0.10 -0.04 1.89 1.89 1xn0A1 ILE 211 HG12 0.14 0.32 0.03 -0.04 1.49 1.94 1xn0A1 ILE 211 HG13 0.23 -0.06 -0.28 -0.04 1.21 1.06 1xn0A1 ILE 211 HG23 0.10 0.02 -0.06 -0.04 0.93 0.95 1xn0A1 ILE 211 HD13 0.26 -0.06 -0.09 -0.04 0.88 0.94 1xn0A1 SER 212 H 0.06 0.21 0.10 -0.55 8.46 8.29 1xn0A1 SER 212 HA 0.06 0.08 0.51 -0.75 4.49 4.38 1xn0A1 SER 212 HB2 0.05 0.14 0.12 -0.04 3.95 4.22 1xn0A1 SER 212 HB3 0.06 0.04 0.13 -0.04 3.93 4.11 1xn0A1 SER 213 H 0.08 0.17 0.18 -0.55 8.46 8.34 1xn0A1 SER 213 HA 0.20 0.14 0.49 -0.75 4.49 4.57 1xn0A1 SER 213 HB2 0.10 -0.02 0.16 -0.04 3.95 4.15 1xn0A1 SER 213 HB3 0.12 0.04 -0.10 -0.04 3.93 3.95 1xn0A1 ASP 214 H 0.07 0.10 -0.02 -0.55 8.40 8.01 1xn0A1 ASP 214 HA 0.04 0.11 0.47 -0.75 4.63 4.49 1xn0A1 ASP 214 HB2 0.05 -0.05 0.08 -0.04 2.71 2.75 1xn0A1 ASP 214 HB3 0.04 0.09 -0.03 -0.04 2.70 2.76 1xn0A1 THR 215 H 0.07 0.01 -0.30 -0.55 8.28 7.51 1xn0A1 THR 215 HA 0.04 0.17 0.30 -0.75 4.39 4.15 1xn0A1 THR 215 HB 0.06 0.03 0.01 -0.04 4.32 4.38 1xn0A1 THR 215 HG23 -0.00 0.04 -0.36 -0.04 1.22 0.86 1xn0A1 PHE 216 H 0.20 0.35 -0.36 -0.55 8.34 7.97 1xn0A1 PHE 216 HA -0.07 0.05 0.40 -0.75 4.62 4.24 1xn0A1 PHE 216 HB2 -0.05 0.06 0.02 -0.04 3.15 3.14 1xn0A1 PHE 216 HB3 0.03 0.02 0.13 -0.04 3.06 3.20 1xn0A1 PHE 216 HD2 -0.09 0.02 -0.10 -0.04 7.28 7.06 1xn0A1 PHE 216 HE2 -0.60 -0.01 -0.14 -0.04 7.38 6.60 1xn0A1 PHE 216 HZ -0.64 0.03 -0.25 -0.04 7.32 6.42 1xn0A1 ILE 217 H 0.12 0.54 -0.16 -0.55 8.25 8.20 1xn0A1 ILE 217 HA -0.10 0.01 0.41 -0.75 4.18 3.75 1xn0A1 ILE 217 HB -0.01 0.09 0.20 -0.04 1.89 2.13 1xn0A1 ILE 217 HG12 0.07 0.26 0.13 -0.04 1.49 1.91 1xn0A1 ILE 217 HG13 -0.15 -0.06 0.01 -0.04 1.21 0.97 1xn0A1 ILE 217 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1xn0A1 ILE 217 HD13 -0.25 -0.02 -0.00 -0.04 0.88 0.57 1xn0A1 THR 218 H 0.00 0.61 -0.10 -0.55 8.28 8.24 1xn0A1 THR 218 HA -0.03 -0.02 0.37 -0.75 4.39 3.96 1xn0A1 THR 218 HB 0.03 0.20 0.11 -0.04 4.32 4.62 1xn0A1 THR 218 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 1xn0A1 TYR 219 H 0.01 0.40 -0.27 -0.55 8.29 7.89 1xn0A1 TYR 219 HA -0.12 0.09 0.39 -0.75 4.56 4.16 1xn0A1 TYR 219 HB2 -0.17 0.11 0.13 -0.04 3.06 3.09 1xn0A1 TYR 219 HB3 -0.28 0.05 0.15 -0.04 2.98 2.86 1xn0A1 TYR 219 HD2 -0.20 0.09 -0.27 -0.04 7.15 6.73 1xn0A1 TYR 219 HE2 -0.06 -0.00 -0.17 -0.04 6.85 6.58 1xn0A1 MET 220 H -0.19 0.59 -0.06 -0.55 8.47 8.26 1xn0A1 MET 220 HA -0.13 0.02 0.40 -0.75 4.52 4.05 1xn0A1 MET 220 HB2 -0.32 0.09 0.16 -0.04 2.15 2.04 1xn0A1 MET 220 HB3 -0.18 -0.10 -0.04 -0.04 2.03 1.67 1xn0A1 MET 220 HG2 -1.02 0.14 0.05 -0.04 2.63 1.76 1xn0A1 MET 220 HG3 -0.74 -0.04 -0.04 -0.04 2.56 1.70 1xn0A1 MET 220 HE3 -0.11 -0.00 -0.08 -0.04 2.10 1.86 1xn0A1 MET 221 H -0.11 0.68 -0.15 -0.55 8.47 8.34 1xn0A1 MET 221 HA -0.05 -0.03 0.44 -0.75 4.52 4.13 1xn0A1 MET 221 HB2 -0.05 0.14 0.14 -0.04 2.15 2.33 1xn0A1 MET 221 HB3 -0.04 -0.03 -0.01 -0.04 2.03 1.91 1xn0A1 MET 221 HG2 -0.04 -0.05 0.05 -0.04 2.63 2.55 1xn0A1 MET 221 HG3 -0.06 0.05 0.06 -0.04 2.56 2.57 1xn0A1 MET 221 HE3 -0.03 -0.00 0.00 -0.04 2.10 2.03 1xn0A1 THR 222 H -0.12 0.50 -0.23 -0.55 8.28 7.88 1xn0A1 THR 222 HA 0.02 0.01 0.49 -0.75 4.39 4.15 1xn0A1 THR 222 HB -0.24 0.10 0.15 -0.04 4.32 4.29 1xn0A1 THR 222 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 1xn0A1 LEU 223 H -0.33 0.68 -0.06 -0.55 8.37 8.12 1xn0A1 LEU 223 HA -0.24 0.03 0.32 -0.75 4.35 3.70 1xn0A1 LEU 223 HB2 -0.65 0.05 0.06 -0.04 1.64 1.06 1xn0A1 LEU 223 HB3 -0.21 0.05 0.13 -0.04 1.64 1.57 1xn0A1 LEU 223 HG 0.07 -0.04 -0.22 -0.04 1.64 1.41 1xn0A1 LEU 223 HD13 -0.16 -0.01 -0.02 -0.04 0.93 0.70 1xn0A1 LEU 223 HD23 0.03 -0.00 -0.23 -0.04 0.89 0.65 1xn0A1 GLU 224 H -0.03 0.56 -0.24 -0.55 8.60 8.35 1xn0A1 GLU 224 HA 0.20 -0.04 0.41 -0.75 4.29 4.11 1xn0A1 GLU 224 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.07 1xn0A1 GLU 224 HB3 -0.01 0.16 0.18 -0.04 1.99 2.29 1xn0A1 GLU 224 HG2 0.00 0.13 -0.08 -0.04 2.34 2.36 1xn0A1 GLU 224 HG3 -0.00 -0.10 0.09 -0.04 2.34 2.28 1xn0A1 ASP 225 H 0.05 0.49 -0.19 -0.55 8.40 8.20 1xn0A1 ASP 225 HA 0.03 0.01 0.52 -0.75 4.63 4.44 1xn0A1 ASP 225 HB2 0.00 0.10 0.19 -0.04 2.71 2.96 1xn0A1 ASP 225 HB3 -0.03 0.05 0.01 -0.04 2.70 2.69 1xn0A1 HIS 226 H 0.19 0.29 -0.63 -0.55 8.41 7.72 1xn0A1 HIS 226 HA 0.04 0.05 0.68 -0.75 4.63 4.65 1xn0A1 HIS 226 HB2 -0.08 0.24 0.14 -0.04 3.26 3.52 1xn0A1 HIS 226 HB3 -0.08 -0.16 0.03 -0.04 3.20 2.95 1xn0A1 HIS 226 HD2 -0.00 -0.06 -0.00 -0.04 6.97 6.87 1xn0A1 HIS 226 HE1 -0.05 -0.06 -0.06 -0.04 7.75 7.54 1xn0A1 TYR 227 H 0.28 0.37 -0.10 -0.55 8.29 8.29 1xn0A1 TYR 227 HA 0.04 -0.08 0.81 -0.75 4.56 4.57 1xn0A1 TYR 227 HB2 0.02 0.16 0.17 -0.04 3.06 3.37 1xn0A1 TYR 227 HB3 0.02 -0.12 -0.02 -0.04 2.98 2.83 1xn0A1 TYR 227 HD2 -0.03 0.16 -0.08 -0.04 7.15 7.17 1xn0A1 TYR 227 HE2 -0.12 0.04 -0.20 -0.04 6.85 6.53 1xn0A1 HIS 228 H 0.16 0.21 0.16 -0.55 8.41 8.40 1xn0A1 HIS 228 HA 0.05 0.15 0.61 -0.75 4.63 4.69 1xn0A1 HIS 228 HB2 0.10 0.02 0.12 -0.04 3.26 3.47 1xn0A1 HIS 228 HB3 0.06 -0.11 -0.04 -0.04 3.20 3.07 1xn0A1 HIS 228 HD2 0.04 0.09 -0.37 -0.04 6.97 6.69 1xn0A1 HIS 228 HE1 0.05 -0.05 -0.13 -0.04 7.75 7.57 1xn0A1 SER 229 H 0.09 0.24 0.19 -0.55 8.46 8.43 1xn0A1 SER 229 HA 0.07 0.05 0.43 -0.75 4.49 4.28 1xn0A1 SER 229 HB2 0.03 -0.00 0.11 -0.04 3.95 4.04 1xn0A1 SER 229 HB3 0.04 0.08 0.14 -0.04 3.93 4.15 1xn0A1 ASP 230 H 0.08 0.06 -0.23 -0.55 8.40 7.77 1xn0A1 ASP 230 HA 0.05 0.18 0.67 -0.75 4.63 4.77 1xn0A1 ASP 230 HB2 0.04 0.01 0.14 -0.04 2.71 2.86 1xn0A1 ASP 230 HB3 0.03 -0.00 0.03 -0.04 2.70 2.71 1xn0A1 VAL 231 H 0.12 0.36 -0.50 -0.55 8.24 7.67 1xn0A1 VAL 231 HA 0.11 0.11 0.75 -0.75 4.13 4.35 1xn0A1 VAL 231 HB 0.16 0.19 -0.05 -0.04 2.12 2.38 1xn0A1 VAL 231 HG13 0.15 -0.05 -0.24 -0.04 0.97 0.79 1xn0A1 VAL 231 HG23 0.18 0.01 -0.24 -0.04 0.95 0.86 1xn0A1 ALA 232 H 0.09 0.13 0.07 -0.55 8.40 8.15 1xn0A1 ALA 232 HA 0.05 0.15 0.11 -0.75 4.34 3.90 1xn0A1 ALA 232 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 1xn0A1 TYR 233 H 0.15 -0.04 -0.06 -0.55 8.29 7.79 1xn0A1 TYR 233 HA 0.02 0.23 0.95 -0.75 4.56 5.00 1xn0A1 TYR 233 HB2 -0.12 0.03 -0.43 -0.04 3.06 2.50 1xn0A1 TYR 233 HB3 -0.25 -0.06 0.06 -0.04 2.98 2.69 1xn0A1 TYR 233 HD2 -0.80 -0.00 -0.13 -0.04 7.15 6.17 1xn0A1 TYR 233 HE2 -0.82 0.02 -0.01 -0.04 6.85 6.00 1xn0A1 HIS 234 H 0.15 0.02 -0.04 -0.55 8.41 7.98 1xn0A1 HIS 234 HA -0.09 0.15 0.52 -0.75 4.63 4.46 1xn0A1 HIS 234 HB2 -0.33 -0.06 0.14 -0.04 3.26 2.97 1xn0A1 HIS 234 HB3 -0.26 0.11 0.20 -0.04 3.20 3.21 1xn0A1 HIS 234 HD2 -0.16 0.08 -0.01 -0.04 6.97 6.83 1xn0A1 HIS 234 HE1 -0.12 -0.00 -0.04 -0.04 7.75 7.54 1xn0A1 ASN 235 H -0.02 0.40 -0.38 -0.55 8.53 7.98 1xn0A1 ASN 235 HA 0.16 0.23 0.69 -0.75 4.76 5.08 1xn0A1 ASN 235 HB2 0.03 -0.13 0.08 -0.04 2.88 2.82 1xn0A1 ASN 235 HB3 0.07 0.35 -0.01 -0.04 2.79 3.16 1xn0A1 ASN 235 HD21 -0.00 0.04 -0.03 -0.04 7.03 6.99 1xn0A1 ASN 235 HD22 0.03 0.43 -0.07 -0.04 7.74 8.08 1xn0A1 SER 236 H -0.04 0.27 0.06 -0.55 8.46 8.20 1xn0A1 SER 236 HA -0.84 0.11 0.22 -0.75 4.49 3.23 1xn0A1 SER 236 HB2 -0.24 -0.07 0.13 -0.04 3.95 3.73 1xn0A1 SER 236 HB3 -0.10 0.22 0.16 -0.04 3.93 4.17 1xn0A1 LEU 237 H -0.11 0.13 -0.31 -0.55 8.37 7.53 1xn0A1 LEU 237 HA -0.12 0.04 0.37 -0.75 4.35 3.88 1xn0A1 LEU 237 HB2 -0.12 0.02 0.05 -0.04 1.64 1.56 1xn0A1 LEU 237 HB3 -0.05 0.08 0.01 -0.04 1.64 1.64 1xn0A1 LEU 237 HG -0.23 -0.03 -0.11 -0.04 1.64 1.22 1xn0A1 LEU 237 HD13 -0.24 0.01 -0.08 -0.04 0.93 0.58 1xn0A1 LEU 237 HD23 -0.73 0.01 -0.06 -0.04 0.89 0.06 1xn0A1 HIS 238 H -0.04 0.26 -0.12 -0.55 8.41 7.96 1xn0A1 HIS 238 HA -0.41 0.03 0.48 -0.75 4.63 3.97 1xn0A1 HIS 238 HB2 -0.65 0.09 0.14 -0.04 3.26 2.81 1xn0A1 HIS 238 HB3 -0.27 0.12 0.15 -0.04 3.20 3.16 1xn0A1 HIS 238 HD2 0.01 0.00 -0.15 -0.04 6.97 6.78 1xn0A1 HIS 238 HE1 0.00 0.16 0.07 -0.04 7.75 7.93 1xn0A1 ALA 239 H -0.31 0.28 -0.21 -0.55 8.40 7.61 1xn0A1 ALA 239 HA -0.16 0.10 0.40 -0.75 4.34 3.93 1xn0A1 ALA 239 HB3 -0.44 0.04 0.06 -0.04 1.41 1.03 1xn0A1 ALA 240 H -0.22 0.54 -0.20 -0.55 8.40 7.98 1xn0A1 ALA 240 HA -0.08 0.04 0.25 -0.75 4.34 3.80 1xn0A1 ALA 240 HB3 -0.09 0.01 -0.09 -0.04 1.41 1.19 1xn0A1 ASP 241 H -0.17 0.44 -0.34 -0.55 8.40 7.78 1xn0A1 ASP 241 HA -0.10 -0.03 0.30 -0.75 4.63 4.04 1xn0A1 ASP 241 HB2 0.03 -0.07 0.09 -0.04 2.71 2.72 1xn0A1 ASP 241 HB3 -0.36 0.16 0.20 -0.04 2.70 2.65 1xn0A1 VAL 242 H -0.30 0.54 -0.16 -0.55 8.24 7.76 1xn0A1 VAL 242 HA -0.21 0.06 0.28 -0.75 4.13 3.50 1xn0A1 VAL 242 HB -0.24 0.14 0.11 -0.04 2.12 2.09 1xn0A1 VAL 242 HG13 -0.37 -0.03 -0.13 -0.04 0.97 0.40 1xn0A1 VAL 242 HG23 -0.50 0.04 -0.07 -0.04 0.95 0.38 1xn0A1 ALA 243 H -0.10 0.57 -0.28 -0.55 8.40 8.05 1xn0A1 ALA 243 HA 0.01 0.01 0.38 -0.75 4.34 3.99 1xn0A1 ALA 243 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 1xn0A1 GLN 244 H -0.03 0.59 -0.10 -0.55 8.47 8.38 1xn0A1 GLN 244 HA 0.10 0.01 0.35 -0.75 4.36 4.07 1xn0A1 GLN 244 HB2 -0.00 0.05 0.08 -0.04 2.15 2.24 1xn0A1 GLN 244 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 1xn0A1 GLN 244 HG2 0.11 0.04 0.10 -0.04 2.40 2.60 1xn0A1 GLN 244 HG3 0.03 -0.09 -0.01 -0.04 2.39 2.28 1xn0A1 GLN 244 HE21 0.08 0.31 0.03 -0.04 6.97 7.35 1xn0A1 GLN 244 HE22 0.15 0.50 0.13 -0.04 7.69 8.42 1xn0A1 SER 245 H -0.06 0.58 -0.18 -0.55 8.46 8.25 1xn0A1 SER 245 HA 0.07 0.01 0.42 -0.75 4.49 4.23 1xn0A1 SER 245 HB2 -0.06 0.08 0.14 -0.04 3.95 4.07 1xn0A1 SER 245 HB3 -0.02 -0.08 0.04 -0.04 3.93 3.84 1xn0A1 THR 246 H 0.04 0.60 -0.18 -0.55 8.28 8.19 1xn0A1 THR 246 HA 0.04 -0.02 0.38 -0.75 4.39 4.05 1xn0A1 THR 246 HB 0.04 0.15 0.14 -0.04 4.32 4.61 1xn0A1 THR 246 HG23 -0.00 -0.00 -0.20 -0.04 1.22 0.97 1xn0A1 HIS 247 H 0.19 0.50 -0.25 -0.55 8.41 8.30 1xn0A1 HIS 247 HA 0.06 -0.03 0.38 -0.75 4.63 4.29 1xn0A1 HIS 247 HB2 0.06 -0.05 0.06 -0.04 3.26 3.29 1xn0A1 HIS 247 HB3 0.07 0.20 0.16 -0.04 3.20 3.58 1xn0A1 HIS 247 HD2 0.07 0.23 -0.10 -0.04 6.97 7.13 1xn0A1 HIS 247 HE1 0.03 -0.02 -0.08 -0.04 7.75 7.63 1xn0A1 VAL 248 H 0.17 0.37 -0.34 -0.55 8.24 7.89 1xn0A1 VAL 248 HA -0.09 0.09 0.49 -0.75 4.13 3.87 1xn0A1 VAL 248 HB 0.44 0.11 0.06 -0.04 2.12 2.68 1xn0A1 VAL 248 HG13 0.22 -0.03 -0.18 -0.04 0.97 0.94 1xn0A1 VAL 248 HG23 0.22 0.05 -0.28 -0.04 0.95 0.90 1xn0A1 LEU 249 H 0.17 0.50 -0.08 -0.55 8.37 8.42 1xn0A1 LEU 249 HA 0.14 -0.01 0.36 -0.75 4.35 4.09 1xn0A1 LEU 249 HB2 0.05 0.07 0.09 -0.04 1.64 1.81 1xn0A1 LEU 249 HB3 0.07 -0.06 -0.02 -0.04 1.64 1.58 1xn0A1 LEU 249 HG 0.28 0.18 0.04 -0.04 1.64 2.10 1xn0A1 LEU 249 HD13 -0.12 -0.03 -0.10 -0.04 0.93 0.64 1xn0A1 LEU 249 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.72 1xn0A1 LEU 250 H 0.07 0.53 -0.31 -0.55 8.37 8.12 1xn0A1 LEU 250 HA 0.20 -0.00 0.45 -0.75 4.35 4.24 1xn0A1 LEU 250 HB2 0.04 0.18 0.02 -0.04 1.64 1.84 1xn0A1 LEU 250 HB3 0.10 -0.09 -0.04 -0.04 1.64 1.57 1xn0A1 LEU 250 HG 0.03 0.10 -0.01 -0.04 1.64 1.72 1xn0A1 LEU 250 HD13 0.05 -0.04 -0.12 -0.04 0.93 0.78 1xn0A1 LEU 250 HD23 -0.05 -0.04 -0.03 -0.04 0.89 0.73 1xn0A1 SER 251 H 0.02 0.35 -0.49 -0.55 8.46 7.79 1xn0A1 SER 251 HA 0.04 0.07 0.62 -0.75 4.49 4.46 1xn0A1 SER 251 HB2 -0.03 0.17 0.09 -0.04 3.95 4.14 1xn0A1 SER 251 HB3 -0.01 -0.10 0.13 -0.04 3.93 3.91 1xn0A1 THR 252 H 0.11 0.32 -0.49 -0.55 8.28 7.67 1xn0A1 THR 252 HA 0.04 0.06 0.41 -0.75 4.39 4.15 1xn0A1 THR 252 HB 0.17 0.11 0.15 -0.04 4.32 4.70 1xn0A1 THR 252 HG23 0.10 -0.05 -0.02 -0.04 1.22 1.21 1xn0A1 PRO 253 HA -0.01 0.08 0.50 -0.51 4.44 4.50 1xn0A1 PRO 253 HB2 -0.02 0.04 0.11 -0.04 2.28 2.37 1xn0A1 PRO 253 HB3 -0.02 0.02 0.14 -0.04 2.02 2.13 1xn0A1 PRO 253 HG2 -0.01 -0.01 0.14 -0.04 2.03 2.11 1xn0A1 PRO 253 HG3 -0.00 0.06 0.15 -0.04 2.03 2.20 1xn0A1 PRO 253 HD2 -0.00 0.02 0.27 -0.04 3.68 3.93 1xn0A1 PRO 253 HD3 0.01 0.20 0.27 -0.04 3.65 4.09 1xn0A1 ALA 254 H -0.04 0.08 -0.17 -0.55 8.40 7.72 1xn0A1 ALA 254 HA -0.07 0.25 0.52 -0.75 4.34 4.28 1xn0A1 ALA 254 HB3 -0.12 0.02 0.10 -0.04 1.41 1.38 1xn0A1 LEU 255 H -0.02 0.39 -0.41 -0.55 8.37 7.78 1xn0A1 LEU 255 HA -0.15 0.14 0.75 -0.75 4.35 4.33 1xn0A1 LEU 255 HB2 0.10 0.18 0.02 -0.04 1.64 1.90 1xn0A1 LEU 255 HB3 -0.02 -0.11 0.14 -0.04 1.64 1.61 1xn0A1 LEU 255 HG -0.04 -0.09 -0.15 -0.04 1.64 1.33 1xn0A1 LEU 255 HD13 0.30 0.02 -0.05 -0.04 0.93 1.16 1xn0A1 LEU 255 HD23 -0.14 0.02 -0.15 -0.04 0.89 0.58 1xn0A1 ASP 256 H -0.05 0.41 -0.33 -0.55 8.40 7.89 1xn0A1 ASP 256 HA -0.01 -0.03 0.38 -0.75 4.63 4.21 1xn0A1 ASP 256 HB2 -0.02 0.11 0.17 -0.04 2.71 2.92 1xn0A1 ASP 256 HB3 -0.04 0.03 0.14 -0.04 2.70 2.79 1xn0A1 ALA 257 H -0.01 0.14 0.22 -0.55 8.40 8.20 1xn0A1 ALA 257 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 1xn0A1 ALA 257 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1xn0A1 VAL 258 H -0.18 0.41 -0.28 -0.55 8.24 7.65 1xn0A1 VAL 258 HA -0.19 0.10 0.50 -0.75 4.13 3.78 1xn0A1 VAL 258 HB -0.62 0.21 0.08 -0.04 2.12 1.74 1xn0A1 VAL 258 HG13 -0.72 -0.05 -0.13 -0.04 0.97 0.04 1xn0A1 VAL 258 HG23 -0.21 0.04 -0.15 -0.04 0.95 0.59 1xn0A1 PHE 259 H -0.08 0.13 -0.01 -0.55 8.34 7.82 1xn0A1 PHE 259 HA 0.03 0.12 0.85 -0.75 4.62 4.86 1xn0A1 PHE 259 HB2 0.03 0.05 0.01 -0.04 3.15 3.21 1xn0A1 PHE 259 HB3 0.04 -0.10 -0.03 -0.04 3.06 2.93 1xn0A1 PHE 259 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 1xn0A1 PHE 259 HE2 0.04 0.04 -0.01 -0.04 7.38 7.42 1xn0A1 PHE 259 HZ 0.06 -0.00 -0.08 -0.04 7.32 7.25 1xn0A1 THR 260 H 0.21 0.06 0.15 -0.55 8.28 8.15 1xn0A1 THR 260 HA 0.09 0.22 0.51 -0.75 4.39 4.45 1xn0A1 THR 260 HB 0.10 -0.04 0.19 -0.04 4.32 4.53 1xn0A1 THR 260 HG23 0.09 0.06 0.06 -0.04 1.22 1.39 1xn0A1 ASP 261 H 0.09 0.20 0.17 -0.55 8.40 8.32 1xn0A1 ASP 261 HA 0.12 0.20 0.55 -0.75 4.63 4.74 1xn0A1 ASP 261 HB2 0.07 -0.03 0.11 -0.04 2.71 2.82 1xn0A1 ASP 261 HB3 0.10 0.05 0.04 -0.04 2.70 2.85 1xn0A1 LEU 262 H 0.21 0.08 -0.12 -0.55 8.37 8.00 1xn0A1 LEU 262 HA -0.05 0.14 0.41 -0.75 4.35 4.09 1xn0A1 LEU 262 HB2 0.16 0.03 0.08 -0.04 1.64 1.87 1xn0A1 LEU 262 HB3 0.07 -0.02 0.04 -0.04 1.64 1.69 1xn0A1 LEU 262 HG -0.10 -0.01 -0.10 -0.04 1.64 1.39 1xn0A1 LEU 262 HD13 -0.32 0.02 0.01 -0.04 0.93 0.60 1xn0A1 LEU 262 HD23 -0.02 0.03 0.02 -0.04 0.89 0.87 1xn0A1 GLU 263 H 0.09 0.09 -0.38 -0.55 8.60 7.85 1xn0A1 GLU 263 HA -0.00 0.08 0.40 -0.75 4.29 4.01 1xn0A1 GLU 263 HB2 0.12 0.07 0.06 -0.04 2.09 2.30 1xn0A1 GLU 263 HB3 -0.07 0.08 -0.02 -0.04 1.99 1.94 1xn0A1 GLU 263 HG2 0.10 0.05 -0.03 -0.04 2.34 2.42 1xn0A1 GLU 263 HG3 0.11 -0.12 -0.04 -0.04 2.34 2.25 1xn0A1 ILE 264 H 0.06 0.31 -0.33 -0.55 8.25 7.74 1xn0A1 ILE 264 HA -0.04 0.08 0.39 -0.75 4.18 3.86 1xn0A1 ILE 264 HB 0.08 0.05 0.16 -0.04 1.89 2.13 1xn0A1 ILE 264 HG12 0.08 0.04 -0.03 -0.04 1.49 1.54 1xn0A1 ILE 264 HG13 0.11 -0.09 -0.09 -0.04 1.21 1.10 1xn0A1 ILE 264 HG23 0.02 0.01 -0.14 -0.04 0.93 0.77 1xn0A1 ILE 264 HD13 0.12 0.02 -0.12 -0.04 0.88 0.86 1xn0A1 LEU 265 H 0.03 0.51 -0.11 -0.55 8.37 8.25 1xn0A1 LEU 265 HA -0.06 0.04 0.37 -0.75 4.35 3.94 1xn0A1 LEU 265 HB2 -0.06 0.03 0.07 -0.04 1.64 1.64 1xn0A1 LEU 265 HB3 -0.22 0.03 0.14 -0.04 1.64 1.55 1xn0A1 LEU 265 HG -0.09 -0.01 -0.25 -0.04 1.64 1.25 1xn0A1 LEU 265 HD13 0.27 -0.00 -0.05 -0.04 0.93 1.10 1xn0A1 LEU 265 HD23 -0.85 -0.00 -0.06 -0.04 0.89 -0.06 1xn0A1 ALA 266 H -0.05 0.52 -0.22 -0.55 8.40 8.09 1xn0A1 ALA 266 HA 0.06 -0.00 0.28 -0.75 4.34 3.93 1xn0A1 ALA 266 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1xn0A1 ALA 267 H -0.00 0.47 -0.28 -0.55 8.40 8.04 1xn0A1 ALA 267 HA 0.02 0.01 0.37 -0.75 4.34 3.98 1xn0A1 ALA 267 HB3 -0.07 0.03 0.04 -0.04 1.41 1.37 1xn0A1 ILE 268 H 0.07 0.51 -0.15 -0.55 8.25 8.13 1xn0A1 ILE 268 HA 0.10 0.06 0.51 -0.75 4.18 4.10 1xn0A1 ILE 268 HB 0.10 0.07 0.11 -0.04 1.89 2.14 1xn0A1 ILE 268 HG12 0.12 0.01 -0.07 -0.04 1.49 1.51 1xn0A1 ILE 268 HG13 0.06 -0.02 -0.08 -0.04 1.21 1.14 1xn0A1 ILE 268 HG23 0.27 -0.01 -0.11 -0.04 0.93 1.04 1xn0A1 ILE 268 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 1xn0A1 PHE 269 H 0.33 0.71 -0.05 -0.55 8.34 8.78 1xn0A1 PHE 269 HA 0.18 -0.02 0.31 -0.75 4.62 4.34 1xn0A1 PHE 269 HB2 0.29 0.01 0.02 -0.04 3.15 3.42 1xn0A1 PHE 269 HB3 0.13 0.08 0.04 -0.04 3.06 3.27 1xn0A1 PHE 269 HD2 0.04 0.01 -0.13 -0.04 7.28 7.16 1xn0A1 PHE 269 HE2 -0.60 0.00 -0.12 -0.04 7.38 6.62 1xn0A1 PHE 269 HZ -0.28 0.10 -0.15 -0.04 7.32 6.94 1xn0A1 ALA 270 H 0.19 0.59 -0.28 -0.55 8.40 8.35 1xn0A1 ALA 270 HA 0.00 -0.02 0.36 -0.75 4.34 3.93 1xn0A1 ALA 270 HB3 0.08 0.02 0.02 -0.04 1.41 1.50 1xn0A1 ALA 271 H 0.04 0.45 -0.31 -0.55 8.40 8.03 1xn0A1 ALA 271 HA -0.08 0.01 0.37 -0.75 4.34 3.89 1xn0A1 ALA 271 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.30 1xn0A1 ALA 272 H 0.02 0.44 -0.21 -0.55 8.40 8.11 1xn0A1 ALA 272 HA 0.01 0.01 0.29 -0.75 4.34 3.90 1xn0A1 ALA 272 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 1xn0A1 ILE 273 H -0.18 0.48 -0.18 -0.55 8.25 7.83 1xn0A1 ILE 273 HA -0.03 0.08 0.64 -0.75 4.18 4.12 1xn0A1 ILE 273 HB -0.18 -0.04 0.08 -0.04 1.89 1.72 1xn0A1 ILE 273 HG12 -0.37 0.19 0.00 -0.04 1.49 1.27 1xn0A1 ILE 273 HG13 -0.06 0.06 -0.44 -0.04 1.21 0.73 1xn0A1 ILE 273 HG23 -0.64 0.02 -0.04 -0.04 0.93 0.24 1xn0A1 ILE 273 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.55 1xn0A1 HIS 274 H 0.17 0.36 -0.50 -0.55 8.41 7.90 1xn0A1 HIS 274 HA 0.03 -0.00 0.06 -0.75 4.63 3.97 1xn0A1 HIS 274 HB2 0.06 -0.10 0.07 -0.04 3.26 3.25 1xn0A1 HIS 274 HB3 0.01 0.42 0.18 -0.04 3.20 3.77 1xn0A1 HIS 274 HD2 0.13 -0.05 -0.11 -0.04 6.97 6.90 1xn0A1 HIS 274 HE1 -0.31 -0.04 -0.12 -0.04 7.75 7.23 1xn0A1 ASP 275 H -0.26 0.13 -0.41 -0.55 8.40 7.31 1xn0A1 ASP 275 HA -1.38 0.18 0.80 -0.75 4.63 3.47 1xn0A1 ASP 275 HB2 -0.08 -0.00 -0.05 -0.04 2.71 2.54 1xn0A1 ASP 275 HB3 -0.05 -0.06 0.18 -0.04 2.70 2.72 1xn0A1 VAL 276 H -0.43 0.55 -0.05 -0.55 8.24 7.76 1xn0A1 VAL 276 HA -1.73 -0.02 0.31 -0.75 4.13 1.94 1xn0A1 VAL 276 HB -0.52 0.00 0.11 -0.04 2.12 1.67 1xn0A1 VAL 276 HG13 -0.18 0.03 0.06 -0.04 0.97 0.85 1xn0A1 VAL 276 HG23 -0.36 0.02 -0.11 -0.04 0.95 0.45 1xn0A1 ASP 277 H -0.41 0.20 0.14 -0.55 8.40 7.78 1xn0A1 ASP 277 HA -0.10 0.19 0.44 -0.75 4.63 4.41 1xn0A1 ASP 277 HB2 0.10 -0.02 -0.09 -0.04 2.71 2.66 1xn0A1 ASP 277 HB3 0.22 0.09 0.12 -0.04 2.70 3.09 1xn0A1 HIS 278 H -0.14 0.24 -0.04 -0.55 8.41 7.92 1xn0A1 HIS 278 HA 0.06 0.03 0.48 -0.75 4.63 4.45 1xn0A1 HIS 278 HB2 -0.14 0.38 0.20 -0.04 3.26 3.66 1xn0A1 HIS 278 HB3 -0.04 0.05 0.22 -0.04 3.20 3.39 1xn0A1 HIS 278 HD2 -0.12 0.07 0.05 -0.04 6.97 6.93 1xn0A1 HIS 278 HE1 -0.20 -0.02 -0.09 -0.04 7.75 7.40 1xn0A1 PRO 279 HA 0.13 0.18 0.55 -0.51 4.44 4.80 1xn0A1 PRO 279 HB2 0.05 0.00 0.04 -0.04 2.28 2.33 1xn0A1 PRO 279 HB3 0.06 0.09 0.09 -0.04 2.02 2.22 1xn0A1 PRO 279 HG2 -0.09 -0.15 0.02 -0.04 2.03 1.77 1xn0A1 PRO 279 HG3 -0.10 0.01 0.06 -0.04 2.03 1.96 1xn0A1 PRO 279 HD2 -0.71 0.02 0.26 -0.04 3.68 3.20 1xn0A1 PRO 279 HD3 -0.21 0.28 0.29 -0.04 3.65 3.97 1xn0A1 GLY 280 H 0.55 0.09 -0.14 -0.55 8.43 8.39 1xn0A1 GLY 280 HA2 0.23 -0.07 0.24 -0.51 4.01 3.91 1xn0A1 GLY 280 HA3 0.14 0.16 0.56 -0.51 4.01 4.36 1xn0A1 VAL 281 H 0.03 0.15 0.02 -0.55 8.24 7.89 1xn0A1 VAL 281 HA -0.12 0.17 0.71 -0.75 4.13 4.13 1xn0A1 VAL 281 HB -0.48 -0.08 0.08 -0.04 2.12 1.60 1xn0A1 VAL 281 HG13 -0.49 0.04 -0.20 -0.04 0.97 0.28 1xn0A1 VAL 281 HG23 -0.00 0.00 -0.16 -0.04 0.95 0.75 1xn0A1 SER 282 H -0.05 0.14 0.14 -0.55 8.46 8.14 1xn0A1 SER 282 HA 0.01 0.20 0.62 -0.75 4.49 4.57 1xn0A1 SER 282 HB2 -0.01 -0.05 0.17 -0.04 3.95 4.02 1xn0A1 SER 282 HB3 -0.09 0.15 0.13 -0.04 3.93 4.08 1xn0A1 ASN 283 H 0.01 0.21 0.20 -0.55 8.53 8.40 1xn0A1 ASN 283 HA -0.01 0.06 0.46 -0.75 4.76 4.52 1xn0A1 ASN 283 HB2 0.01 0.01 0.21 -0.04 2.88 3.07 1xn0A1 ASN 283 HB3 0.00 0.11 0.05 -0.04 2.79 2.92 1xn0A1 ASN 283 HD21 -0.01 0.02 0.06 -0.04 7.03 7.06 1xn0A1 ASN 283 HD22 0.01 0.06 0.11 -0.04 7.74 7.88 1xn0A1 GLN 284 H 0.02 0.08 -0.16 -0.55 8.47 7.86 1xn0A1 GLN 284 HA 0.01 0.11 0.26 -0.75 4.36 3.99 1xn0A1 GLN 284 HB2 0.01 -0.02 0.10 -0.04 2.15 2.19 1xn0A1 GLN 284 HB3 0.02 0.02 -0.01 -0.04 2.02 2.02 1xn0A1 GLN 284 HG2 0.00 0.05 0.01 -0.04 2.40 2.41 1xn0A1 GLN 284 HG3 -0.00 0.05 -0.04 -0.04 2.39 2.36 1xn0A1 GLN 284 HE21 -0.01 0.06 0.00 -0.04 6.97 6.98 1xn0A1 GLN 284 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 1xn0A1 PHE 285 H 0.15 0.04 -0.25 -0.55 8.34 7.73 1xn0A1 PHE 285 HA -0.03 0.12 0.48 -0.75 4.62 4.44 1xn0A1 PHE 285 HB2 -0.04 -0.06 0.12 -0.04 3.15 3.13 1xn0A1 PHE 285 HB3 -0.03 0.09 0.08 -0.04 3.06 3.16 1xn0A1 PHE 285 HD2 -0.02 -0.02 -0.17 -0.04 7.28 7.04 1xn0A1 PHE 285 HE2 -0.00 0.04 -0.11 -0.04 7.38 7.26 1xn0A1 PHE 285 HZ 0.00 0.07 -0.07 -0.04 7.32 7.28 1xn0A1 LEU 286 H 0.15 0.44 -0.14 -0.55 8.37 8.27 1xn0A1 LEU 286 HA 0.04 0.06 0.43 -0.75 4.35 4.12 1xn0A1 LEU 286 HB2 0.02 0.10 0.11 -0.04 1.64 1.83 1xn0A1 LEU 286 HB3 0.01 -0.13 -0.04 -0.04 1.64 1.43 1xn0A1 LEU 286 HG 0.13 0.07 -0.10 -0.04 1.64 1.69 1xn0A1 LEU 286 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1xn0A1 LEU 286 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.89 1xn0A1 ILE 287 H -0.01 0.46 -0.16 -0.55 8.25 7.99 1xn0A1 ILE 287 HA -0.03 0.00 0.56 -0.75 4.18 3.95 1xn0A1 ILE 287 HB -0.02 0.09 0.14 -0.04 1.89 2.06 1xn0A1 ILE 287 HG12 -0.00 -0.05 0.04 -0.04 1.49 1.44 1xn0A1 ILE 287 HG13 -0.00 0.04 0.04 -0.04 1.21 1.25 1xn0A1 ILE 287 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1xn0A1 ILE 287 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 1xn0A1 ASN 288 H -0.11 0.48 -0.02 -0.55 8.53 8.33 1xn0A1 ASN 288 HA -0.08 0.09 0.54 -0.75 4.76 4.55 1xn0A1 ASN 288 HB2 -0.18 0.02 0.11 -0.04 2.88 2.79 1xn0A1 ASN 288 HB3 -0.11 0.01 0.08 -0.04 2.79 2.72 1xn0A1 ASN 288 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.88 1xn0A1 ASN 288 HD22 -0.05 -0.01 -0.02 -0.04 7.74 7.62 1xn0A1 THR 289 H -0.25 0.31 -0.27 -0.55 8.28 7.51 1xn0A1 THR 289 HA -0.18 0.20 0.73 -0.75 4.39 4.39 1xn0A1 THR 289 HB -0.20 -0.02 0.12 -0.04 4.32 4.18 1xn0A1 THR 289 HG23 -0.78 0.00 -0.03 -0.04 1.22 0.38 1xn0A1 ASN 290 H -0.09 0.23 -0.60 -0.55 8.53 7.53 1xn0A1 ASN 290 HA -0.05 0.03 0.29 -0.75 4.76 4.28 1xn0A1 ASN 290 HB2 -0.05 0.12 -0.11 -0.04 2.88 2.80 1xn0A1 ASN 290 HB3 -0.04 -0.06 0.14 -0.04 2.79 2.80 1xn0A1 ASN 290 HD21 -0.04 -0.00 -0.06 -0.04 7.03 6.89 1xn0A1 ASN 290 HD22 -0.05 0.01 -0.17 -0.04 7.74 7.50 1xn0A1 SER 291 H -0.06 0.44 -0.07 -0.55 8.46 8.22 1xn0A1 SER 291 HA -0.03 0.19 0.51 -0.75 4.49 4.41 1xn0A1 SER 291 HB2 -0.01 -0.11 0.12 -0.04 3.95 3.91 1xn0A1 SER 291 HB3 -0.00 0.11 0.10 -0.04 3.93 4.10 1xn0A1 GLU 292 H -0.02 0.19 0.18 -0.55 8.60 8.40 1xn0A1 GLU 292 HA -0.04 0.14 0.39 -0.75 4.29 4.03 1xn0A1 GLU 292 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 1xn0A1 GLU 292 HB3 -0.04 0.04 0.05 -0.04 1.99 2.01 1xn0A1 GLU 292 HG2 -0.02 0.01 0.12 -0.04 2.34 2.40 1xn0A1 GLU 292 HG3 -0.02 0.03 0.06 -0.04 2.34 2.38 1xn0A1 LEU 293 H -0.04 0.08 -0.17 -0.55 8.37 7.69 1xn0A1 LEU 293 HA -0.05 0.15 0.41 -0.75 4.35 4.11 1xn0A1 LEU 293 HB2 -0.05 -0.06 0.03 -0.04 1.64 1.51 1xn0A1 LEU 293 HB3 0.01 -0.00 -0.17 -0.04 1.64 1.44 1xn0A1 LEU 293 HG -0.17 0.00 0.00 -0.04 1.64 1.43 1xn0A1 LEU 293 HD13 -0.31 0.02 -0.06 -0.04 0.93 0.53 1xn0A1 LEU 293 HD23 -0.17 0.03 -0.02 -0.04 0.89 0.68 1xn0A1 ALA 294 H -0.01 0.14 -0.34 -0.55 8.40 7.65 1xn0A1 ALA 294 HA 0.05 -0.03 0.36 -0.75 4.34 3.97 1xn0A1 ALA 294 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.28 1xn0A1 LEU 295 H -0.03 0.46 -0.22 -0.55 8.37 8.04 1xn0A1 LEU 295 HA -0.03 0.03 0.49 -0.75 4.35 4.09 1xn0A1 LEU 295 HB2 -0.05 0.07 0.08 -0.04 1.64 1.70 1xn0A1 LEU 295 HB3 -0.04 -0.01 -0.01 -0.04 1.64 1.54 1xn0A1 LEU 295 HG -0.03 0.12 -0.08 -0.04 1.64 1.60 1xn0A1 LEU 295 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1xn0A1 LEU 295 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1xn0A1 MET 296 H -0.10 0.43 -0.25 -0.55 8.47 8.00 1xn0A1 MET 296 HA -0.18 0.03 0.43 -0.75 4.52 4.05 1xn0A1 MET 296 HB2 -0.21 -0.03 0.10 -0.04 2.15 1.97 1xn0A1 MET 296 HB3 -0.29 0.07 0.23 -0.04 2.03 2.01 1xn0A1 MET 296 HG2 -1.66 0.01 -0.15 -0.04 2.63 0.78 1xn0A1 MET 296 HG3 -0.60 -0.01 -0.07 -0.04 2.56 1.84 1xn0A1 MET 296 HE3 -0.11 -0.01 -0.01 -0.04 2.10 1.93 1xn0A1 TYR 297 H -0.06 0.39 -0.15 -0.55 8.29 7.92 1xn0A1 TYR 297 HA -0.01 0.19 0.63 -0.75 4.56 4.62 1xn0A1 TYR 297 HB2 -0.02 -0.08 0.03 -0.04 3.06 2.95 1xn0A1 TYR 297 HB3 -0.01 0.08 0.09 -0.04 2.98 3.10 1xn0A1 TYR 297 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.08 1xn0A1 TYR 297 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.78 1xn0A1 ASN 298 H 0.00 0.32 -0.45 -0.55 8.53 7.86 1xn0A1 ASN 298 HA 0.01 0.06 0.34 -0.75 4.76 4.42 1xn0A1 ASN 298 HB2 0.04 0.07 -0.02 -0.04 2.88 2.92 1xn0A1 ASN 298 HB3 0.01 -0.05 0.16 -0.04 2.79 2.87 1xn0A1 ASN 298 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.97 1xn0A1 ASN 298 HD22 0.04 -0.01 -0.21 -0.04 7.74 7.51 1xn0A1 ASP 299 H 0.04 0.30 -0.17 -0.55 8.40 8.02 1xn0A1 ASP 299 HA 0.02 -0.12 0.22 -0.75 4.63 4.00 1xn0A1 ASP 299 HB2 0.01 0.23 -0.19 -0.04 2.71 2.72 1xn0A1 ASP 299 HB3 0.00 -0.09 0.11 -0.04 2.70 2.69 1xn0A1 GLU 300 H 0.05 0.54 -0.57 -0.55 8.60 8.07 1xn0A1 GLU 300 HA 0.01 0.01 0.73 -0.75 4.29 4.29 1xn0A1 GLU 300 HB2 0.02 0.11 0.02 -0.04 2.09 2.20 1xn0A1 GLU 300 HB3 0.03 0.11 0.09 -0.04 1.99 2.19 1xn0A1 GLU 300 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1xn0A1 GLU 300 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.21 1xn0A1 SER 301 H -0.01 0.15 0.15 -0.55 8.46 8.21 1xn0A1 SER 301 HA -0.03 -0.09 0.36 -0.75 4.49 3.97 1xn0A1 SER 301 HB2 -0.05 0.16 -0.07 -0.04 3.95 3.94 1xn0A1 SER 301 HB3 -0.05 -0.05 0.18 -0.04 3.93 3.97 1xn0A1 VAL 302 H -0.03 0.06 -0.29 -0.55 8.24 7.43 1xn0A1 VAL 302 HA -0.04 0.25 0.17 -0.75 4.13 3.75 1xn0A1 VAL 302 HB -0.02 -0.14 0.05 -0.04 2.12 1.96 1xn0A1 VAL 302 HG13 0.04 0.04 -0.34 -0.04 0.97 0.67 1xn0A1 VAL 302 HG23 0.04 0.04 -0.26 -0.04 0.95 0.73 1xn0A1 LEU 303 H -0.11 -0.01 -0.04 -0.55 8.37 7.66 1xn0A1 LEU 303 HA -0.29 0.13 0.29 -0.75 4.35 3.73 1xn0A1 LEU 303 HB2 -0.11 -0.09 0.10 -0.04 1.64 1.50 1xn0A1 LEU 303 HB3 -0.30 0.15 0.00 -0.04 1.64 1.46 1xn0A1 LEU 303 HG -0.15 -0.14 0.03 -0.04 1.64 1.33 1xn0A1 LEU 303 HD13 -0.19 0.03 0.07 -0.04 0.93 0.79 1xn0A1 LEU 303 HD23 -0.35 0.04 0.03 -0.04 0.89 0.57 1xn0A1 GLU 304 H -0.16 -0.01 -0.35 -0.55 8.60 7.53 1xn0A1 GLU 304 HA -0.04 0.15 0.25 -0.75 4.29 3.90 1xn0A1 GLU 304 HB2 -0.06 -0.04 0.09 -0.04 2.09 2.04 1xn0A1 GLU 304 HB3 0.01 0.11 -0.11 -0.04 1.99 1.96 1xn0A1 GLU 304 HG2 0.07 0.11 0.00 -0.04 2.34 2.48 1xn0A1 GLU 304 HG3 0.15 0.13 -0.04 -0.04 2.34 2.55 1xn0A1 ASN 305 H -0.27 0.59 0.01 -0.55 8.53 8.31 1xn0A1 ASN 305 HA -0.20 0.02 0.55 -0.75 4.76 4.37 1xn0A1 ASN 305 HB2 -0.85 0.21 0.16 -0.04 2.88 2.36 1xn0A1 ASN 305 HB3 -1.15 -0.04 -0.03 -0.04 2.79 1.53 1xn0A1 ASN 305 HD21 -0.08 -0.11 -0.04 -0.04 7.03 6.77 1xn0A1 ASN 305 HD22 -0.19 0.35 0.07 -0.04 7.74 7.93 1xn0A1 HIS 306 H -0.36 0.33 -0.40 -0.55 8.41 7.43 1xn0A1 HIS 306 HA -0.04 0.00 0.37 -0.75 4.63 4.21 1xn0A1 HIS 306 HB2 -0.00 -0.04 0.06 -0.04 3.26 3.24 1xn0A1 HIS 306 HB3 -0.30 0.14 0.17 -0.04 3.20 3.16 1xn0A1 HIS 306 HD2 -0.03 0.13 -0.12 -0.04 6.97 6.90 1xn0A1 HIS 306 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 1xn0A1 HIS 307 H -0.39 0.53 0.02 -0.55 8.41 8.03 1xn0A1 HIS 307 HA -0.19 0.14 0.34 -0.75 4.63 4.17 1xn0A1 HIS 307 HB2 -0.03 0.04 -0.01 -0.04 3.26 3.23 1xn0A1 HIS 307 HB3 -0.09 0.03 -0.08 -0.04 3.20 3.01 1xn0A1 HIS 307 HD2 0.02 0.10 -0.00 -0.04 6.97 7.04 1xn0A1 HIS 307 HE1 -0.12 -0.11 -0.18 -0.04 7.75 7.30 1xn0A1 LEU 308 H 0.02 0.48 -0.27 -0.55 8.37 8.05 1xn0A1 LEU 308 HA 0.17 0.00 0.37 -0.75 4.35 4.15 1xn0A1 LEU 308 HB2 0.02 0.18 0.15 -0.04 1.64 1.96 1xn0A1 LEU 308 HB3 0.15 -0.08 -0.04 -0.04 1.64 1.63 1xn0A1 LEU 308 HG 0.10 0.07 0.01 -0.04 1.64 1.78 1xn0A1 LEU 308 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1xn0A1 LEU 308 HD23 0.24 -0.01 -0.12 -0.04 0.89 0.96 1xn0A1 ALA 309 H -0.02 0.46 -0.29 -0.55 8.40 8.00 1xn0A1 ALA 309 HA 0.11 -0.02 0.33 -0.75 4.34 4.00 1xn0A1 ALA 309 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 1xn0A1 VAL 310 H -0.17 0.58 -0.10 -0.55 8.24 8.01 1xn0A1 VAL 310 HA -0.08 0.02 0.45 -0.75 4.13 3.76 1xn0A1 VAL 310 HB -0.19 0.11 0.09 -0.04 2.12 2.10 1xn0A1 VAL 310 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.57 1xn0A1 VAL 310 HG23 -0.36 0.04 -0.01 -0.04 0.95 0.58 1xn0A1 GLY 311 H -0.03 0.62 -0.11 -0.55 8.43 8.36 1xn0A1 GLY 311 HA2 -0.06 -0.00 0.29 -0.51 4.01 3.73 1xn0A1 GLY 311 HA3 -0.06 0.08 0.30 -0.51 4.01 3.81 1xn0A1 PHE 312 H 0.26 0.58 -0.18 -0.55 8.34 8.45 1xn0A1 PHE 312 HA 0.20 -0.00 0.42 -0.75 4.62 4.49 1xn0A1 PHE 312 HB2 0.08 0.20 0.09 -0.04 3.15 3.48 1xn0A1 PHE 312 HB3 0.09 -0.05 -0.03 -0.04 3.06 3.03 1xn0A1 PHE 312 HD2 0.12 0.14 0.02 -0.04 7.28 7.52 1xn0A1 PHE 312 HE2 0.12 -0.04 -0.06 -0.04 7.38 7.36 1xn0A1 PHE 312 HZ 0.14 -0.04 -0.04 -0.04 7.32 7.34 1xn0A1 LYS 313 H 0.12 0.41 -0.35 -0.55 8.42 8.06 1xn0A1 LYS 313 HA 0.09 -0.03 0.44 -0.75 4.32 4.07 1xn0A1 LYS 313 HB2 0.03 0.30 0.27 -0.04 1.87 2.43 1xn0A1 LYS 313 HB3 -0.00 0.00 -0.00 -0.04 1.79 1.75 1xn0A1 LYS 313 HG2 0.05 -0.04 0.05 -0.04 1.46 1.48 1xn0A1 LYS 313 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.40 1xn0A1 LYS 313 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 1xn0A1 LYS 313 HD3 0.04 0.01 0.12 -0.04 1.68 1.81 1xn0A1 LYS 313 HE2 0.04 -0.03 0.02 -0.04 2.99 2.99 1xn0A1 LYS 313 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 1xn0A1 LEU 314 H 0.01 0.50 -0.20 -0.55 8.37 8.14 1xn0A1 LEU 314 HA -0.04 0.04 0.29 -0.75 4.35 3.89 1xn0A1 LEU 314 HB2 -0.11 0.12 0.05 -0.04 1.64 1.66 1xn0A1 LEU 314 HB3 -0.26 -0.06 0.00 -0.04 1.64 1.29 1xn0A1 LEU 314 HG -0.23 0.18 0.03 -0.04 1.64 1.58 1xn0A1 LEU 314 HD13 -0.61 -0.03 -0.14 -0.04 0.93 0.12 1xn0A1 LEU 314 HD23 -0.27 -0.02 -0.08 -0.04 0.89 0.48 1xn0A1 LEU 315 H 0.16 0.24 -0.46 -0.55 8.37 7.76 1xn0A1 LEU 315 HA 0.04 0.05 0.48 -0.75 4.35 4.17 1xn0A1 LEU 315 HB2 0.13 0.24 0.04 -0.04 1.64 2.01 1xn0A1 LEU 315 HB3 0.01 -0.14 0.04 -0.04 1.64 1.51 1xn0A1 LEU 315 HG 0.04 0.21 0.03 -0.04 1.64 1.88 1xn0A1 LEU 315 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1xn0A1 LEU 315 HD23 -0.75 -0.04 0.01 -0.04 0.89 0.07 1xn0A1 GLN 316 H 0.06 0.47 -0.46 -0.55 8.47 7.99 1xn0A1 GLN 316 HA 0.03 -0.02 0.63 -0.75 4.36 4.25 1xn0A1 GLN 316 HB2 0.05 0.22 0.26 -0.04 2.15 2.63 1xn0A1 GLN 316 HB3 0.04 -0.11 0.07 -0.04 2.02 1.98 1xn0A1 GLN 316 HG2 0.10 0.11 -0.01 -0.04 2.40 2.56 1xn0A1 GLN 316 HG3 0.07 -0.04 0.04 -0.04 2.39 2.41 1xn0A1 GLN 316 HE21 0.06 -0.07 -0.06 -0.04 6.97 6.87 1xn0A1 GLN 316 HE22 0.11 0.05 -0.08 -0.04 7.69 7.72 1xn0A1 GLU 317 H -0.03 0.29 -0.15 -0.55 8.60 8.17 1xn0A1 GLU 317 HA 0.03 -0.08 0.41 -0.75 4.29 3.89 1xn0A1 GLU 317 HB2 -0.20 0.18 -0.48 -0.04 2.09 1.55 1xn0A1 GLU 317 HB3 -0.93 -0.14 -0.14 -0.04 1.99 0.74 1xn0A1 GLU 317 HG2 0.23 -0.13 0.03 -0.04 2.34 2.42 1xn0A1 GLU 317 HG3 0.07 0.02 0.26 -0.04 2.34 2.65 1xn0A1 GLU 318 H 0.09 0.08 0.12 -0.55 8.60 8.35 1xn0A1 GLU 318 HA 0.01 0.11 0.43 -0.75 4.29 4.08 1xn0A1 GLU 318 HB2 0.15 -0.06 0.13 -0.04 2.09 2.27 1xn0A1 GLU 318 HB3 0.07 0.02 0.02 -0.04 1.99 2.06 1xn0A1 GLU 318 HG2 0.04 0.05 0.08 -0.04 2.34 2.47 1xn0A1 GLU 318 HG3 0.06 -0.04 0.10 -0.04 2.34 2.42 1xn0A1 HIS 319 H 0.44 0.01 -0.15 -0.55 8.41 8.17 1xn0A1 HIS 319 HA 0.02 0.03 0.31 -0.75 4.63 4.23 1xn0A1 HIS 319 HB2 0.01 0.01 0.04 -0.04 3.26 3.28 1xn0A1 HIS 319 HB3 0.01 -0.04 0.04 -0.04 3.20 3.17 1xn0A1 HIS 319 HD2 0.01 0.01 -0.05 -0.04 6.97 6.90 1xn0A1 HIS 319 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 1xn0A1 ASP 321 HA -0.16 -0.07 0.36 -0.75 4.63 4.01 1xn0A1 ASP 321 HB2 -0.03 0.17 0.15 -0.04 2.71 2.96 1xn0A1 ASP 321 HB3 -0.02 -0.07 0.25 -0.04 2.70 2.81 1xn0A1 ILE 322 H -0.46 0.19 0.12 -0.55 8.25 7.55 1xn0A1 ILE 322 HA -0.12 0.08 0.50 -0.75 4.18 3.88 1xn0A1 ILE 322 HB -0.22 -0.03 0.05 -0.04 1.89 1.65 1xn0A1 ILE 322 HG12 -1.15 0.01 0.05 -0.04 1.49 0.37 1xn0A1 ILE 322 HG13 -1.95 -0.01 -0.25 -0.04 1.21 -1.04 1xn0A1 ILE 322 HG23 -0.20 0.01 -0.08 -0.04 0.93 0.62 1xn0A1 ILE 322 HD13 -0.84 0.00 -0.06 -0.04 0.88 -0.06 1xn0A1 PHE 323 H -0.24 0.12 -0.37 -0.55 8.34 7.30 1xn0A1 PHE 323 HA -0.09 0.23 0.83 -0.75 4.62 4.83 1xn0A1 PHE 323 HB2 -0.12 0.06 -0.02 -0.04 3.15 3.03 1xn0A1 PHE 323 HB3 -0.12 -0.05 0.10 -0.04 3.06 2.95 1xn0A1 PHE 323 HD2 -0.24 0.08 -0.10 -0.04 7.28 6.97 1xn0A1 PHE 323 HE2 -0.74 0.02 -0.12 -0.04 7.38 6.50 1xn0A1 PHE 323 HZ -1.39 0.01 -0.12 -0.04 7.32 5.78 1xn0A1 MET 324 H 0.02 0.39 -0.28 -0.55 8.47 8.05 1xn0A1 MET 324 HA 0.06 0.04 0.31 -0.75 4.52 4.18 1xn0A1 MET 324 HB2 0.03 -0.06 0.14 -0.04 2.15 2.22 1xn0A1 MET 324 HB3 0.02 0.08 0.16 -0.04 2.03 2.25 1xn0A1 MET 324 HG2 0.02 0.24 0.14 -0.04 2.63 2.99 1xn0A1 MET 324 HG3 0.04 -0.01 -0.05 -0.04 2.56 2.50 1xn0A1 MET 324 HE3 0.03 0.00 0.07 -0.04 2.10 2.16 1xn0A1 ASN 325 H 0.09 0.13 -0.36 -0.55 8.53 7.84 1xn0A1 ASN 325 HA 0.06 0.14 0.78 -0.75 4.76 4.99 1xn0A1 ASN 325 HB2 0.10 0.27 0.05 -0.04 2.88 3.25 1xn0A1 ASN 325 HB3 0.08 -0.08 0.08 -0.04 2.79 2.83 1xn0A1 ASN 325 HD21 0.05 -0.15 0.04 -0.04 7.03 6.92 1xn0A1 ASN 325 HD22 0.06 0.73 0.24 -0.04 7.74 8.73 1xn0A1 LEU 326 H 0.10 0.36 -0.27 -0.55 8.37 8.01 1xn0A1 LEU 326 HA 0.13 0.07 0.66 -0.75 4.35 4.46 1xn0A1 LEU 326 HB2 -0.01 0.08 -0.05 -0.04 1.64 1.63 1xn0A1 LEU 326 HB3 -0.00 -0.19 0.09 -0.04 1.64 1.50 1xn0A1 LEU 326 HG 0.06 0.16 0.10 -0.04 1.64 1.92 1xn0A1 LEU 326 HD13 -0.43 -0.03 -0.10 -0.04 0.93 0.33 1xn0A1 LEU 326 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1xn0A1 THR 327 H 0.05 0.01 0.14 -0.55 8.28 7.93 1xn0A1 THR 327 HA 0.03 0.28 0.66 -0.75 4.39 4.60 1xn0A1 THR 327 HB 0.01 -0.07 0.20 -0.04 4.32 4.42 1xn0A1 THR 327 HG23 0.03 0.06 0.05 -0.04 1.22 1.32 1xn0A1 LYS 328 H 0.01 0.21 0.17 -0.55 8.42 8.25 1xn0A1 LYS 328 HA 0.00 0.17 0.42 -0.75 4.32 4.16 1xn0A1 LYS 328 HB2 0.01 0.08 0.17 -0.04 1.87 2.08 1xn0A1 LYS 328 HB3 -0.00 -0.09 0.14 -0.04 1.79 1.80 1xn0A1 LYS 328 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1xn0A1 LYS 328 HG3 0.00 0.06 0.04 -0.04 1.46 1.53 1xn0A1 LYS 328 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1xn0A1 LYS 328 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1xn0A1 LYS 328 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1xn0A1 LYS 328 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1xn0A1 LYS 329 H -0.00 0.09 -0.08 -0.55 8.42 7.88 1xn0A1 LYS 329 HA -0.02 0.11 0.38 -0.75 4.32 4.03 1xn0A1 LYS 329 HB2 -0.01 0.05 0.10 -0.04 1.87 1.97 1xn0A1 LYS 329 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.78 1xn0A1 LYS 329 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.44 1xn0A1 LYS 329 HG3 -0.02 -0.00 -0.23 -0.04 1.46 1.17 1xn0A1 LYS 329 HD2 -0.04 -0.05 0.07 -0.04 1.69 1.64 1xn0A1 LYS 329 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 1xn0A1 LYS 329 HE2 -0.03 0.03 0.00 -0.04 2.99 2.96 1xn0A1 LYS 329 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1xn0A1 GLN 330 H -0.01 0.02 -0.31 -0.55 8.47 7.62 1xn0A1 GLN 330 HA -0.04 0.04 0.46 -0.75 4.36 4.08 1xn0A1 GLN 330 HB2 -0.00 -0.01 0.16 -0.04 2.15 2.26 1xn0A1 GLN 330 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 1xn0A1 GLN 330 HG2 0.04 0.00 0.05 -0.04 2.40 2.45 1xn0A1 GLN 330 HG3 0.03 -0.06 0.05 -0.04 2.39 2.37 1xn0A1 GLN 330 HE21 0.20 0.10 0.04 -0.04 6.97 7.26 1xn0A1 GLN 330 HE22 0.13 -0.05 0.03 -0.04 7.69 7.76 1xn0A1 ARG 331 H -0.05 0.62 -0.17 -0.55 8.46 8.31 1xn0A1 ARG 331 HA -0.19 0.01 0.38 -0.75 4.34 3.79 1xn0A1 ARG 331 HB2 -0.02 0.15 0.09 -0.04 1.90 2.08 1xn0A1 ARG 331 HB3 -0.02 0.00 -0.05 -0.04 1.80 1.70 1xn0A1 ARG 331 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1xn0A1 ARG 331 HG3 -0.07 -0.02 -0.00 -0.04 1.67 1.55 1xn0A1 ARG 331 HD2 0.11 -0.05 -0.14 -0.04 3.22 3.10 1xn0A1 ARG 331 HD3 0.05 0.19 -0.12 -0.04 3.22 3.30 1xn0A1 GLN 332 H -0.05 0.55 -0.17 -0.55 8.47 8.26 1xn0A1 GLN 332 HA -0.05 0.05 0.44 -0.75 4.36 4.04 1xn0A1 GLN 332 HB2 -0.04 0.06 0.09 -0.04 2.15 2.22 1xn0A1 GLN 332 HB3 -0.05 0.10 0.17 -0.04 2.02 2.21 1xn0A1 GLN 332 HG2 -0.06 -0.02 -0.15 -0.04 2.40 2.13 1xn0A1 GLN 332 HG3 -0.05 -0.01 0.00 -0.04 2.39 2.30 1xn0A1 GLN 332 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1xn0A1 GLN 332 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.57 1xn0A1 THR 333 H -0.06 0.50 -0.08 -0.55 8.28 8.09 1xn0A1 THR 333 HA -0.09 0.01 0.38 -0.75 4.39 3.94 1xn0A1 THR 333 HB -0.06 0.08 0.15 -0.04 4.32 4.45 1xn0A1 THR 333 HG23 -0.07 -0.02 -0.02 -0.04 1.22 1.06 1xn0A1 LEU 334 H -0.11 0.53 -0.18 -0.55 8.37 8.06 1xn0A1 LEU 334 HA -0.06 -0.01 0.38 -0.75 4.35 3.90 1xn0A1 LEU 334 HB2 -0.30 -0.02 0.08 -0.04 1.64 1.37 1xn0A1 LEU 334 HB3 -0.31 0.11 0.13 -0.04 1.64 1.54 1xn0A1 LEU 334 HG -0.17 -0.08 -0.03 -0.04 1.64 1.31 1xn0A1 LEU 334 HD13 -0.65 0.01 -0.08 -0.04 0.93 0.18 1xn0A1 LEU 334 HD23 -0.66 0.02 -0.18 -0.04 0.89 0.02 1xn0A1 ARG 335 H -0.04 0.61 -0.14 -0.55 8.46 8.33 1xn0A1 ARG 335 HA 0.21 -0.00 0.39 -0.75 4.34 4.18 1xn0A1 ARG 335 HB2 -0.02 0.07 0.13 -0.04 1.90 2.04 1xn0A1 ARG 335 HB3 -0.08 0.09 0.19 -0.04 1.80 1.96 1xn0A1 ARG 335 HG2 -0.24 -0.02 -0.21 -0.04 1.67 1.16 1xn0A1 ARG 335 HG3 -0.77 -0.03 0.02 -0.04 1.67 0.85 1xn0A1 ARG 335 HD2 -0.22 0.02 -0.04 -0.04 3.22 2.94 1xn0A1 ARG 335 HD3 -0.13 -0.02 -0.03 -0.04 3.22 3.00 1xn0A1 LYS 336 H -0.03 0.56 -0.16 -0.55 8.42 8.23 1xn0A1 LYS 336 HA -0.01 0.01 0.41 -0.75 4.32 3.97 1xn0A1 LYS 336 HB2 -0.04 0.00 0.08 -0.04 1.87 1.87 1xn0A1 LYS 336 HB3 -0.03 0.12 0.15 -0.04 1.79 1.99 1xn0A1 LYS 336 HG2 0.10 -0.01 -0.22 -0.04 1.46 1.30 1xn0A1 LYS 336 HG3 0.04 -0.03 -0.02 -0.04 1.46 1.41 1xn0A1 LYS 336 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1xn0A1 LYS 336 HD3 -0.07 0.01 -0.02 -0.04 1.68 1.56 1xn0A1 LYS 336 HE2 -0.24 0.03 -0.01 -0.04 2.99 2.73 1xn0A1 LYS 336 HE3 -0.49 -0.02 -0.04 -0.04 2.99 2.39 1xn0A1 MET 337 H 0.05 0.52 -0.18 -0.55 8.47 8.32 1xn0A1 MET 337 HA 0.13 -0.01 0.36 -0.75 4.52 4.24 1xn0A1 MET 337 HB2 0.06 0.09 0.15 -0.04 2.15 2.41 1xn0A1 MET 337 HB3 0.07 -0.05 -0.03 -0.04 2.03 1.98 1xn0A1 MET 337 HG2 0.33 -0.07 -0.00 -0.04 2.63 2.85 1xn0A1 MET 337 HG3 0.14 0.28 0.06 -0.04 2.56 3.00 1xn0A1 MET 337 HE3 0.03 0.00 -0.26 -0.04 2.10 1.83 1xn0A1 VAL 338 H 0.14 0.69 -0.08 -0.55 8.24 8.44 1xn0A1 VAL 338 HA 0.16 0.02 0.37 -0.75 4.13 3.93 1xn0A1 VAL 338 HB 0.47 0.07 0.12 -0.04 2.12 2.73 1xn0A1 VAL 338 HG13 0.37 -0.01 -0.15 -0.04 0.97 1.14 1xn0A1 VAL 338 HG23 0.27 0.06 0.01 -0.04 0.95 1.25 1xn0A1 ILE 339 H 0.12 0.61 -0.05 -0.55 8.25 8.38 1xn0A1 ILE 339 HA 0.11 -0.00 0.37 -0.75 4.18 3.90 1xn0A1 ILE 339 HB 0.01 0.13 0.16 -0.04 1.89 2.14 1xn0A1 ILE 339 HG12 -0.05 -0.04 0.01 -0.04 1.49 1.37 1xn0A1 ILE 339 HG13 -0.07 0.01 0.08 -0.04 1.21 1.18 1xn0A1 ILE 339 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 1xn0A1 ILE 339 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.58 1xn0A1 ASP 340 H 0.06 0.50 -0.28 -0.55 8.40 8.13 1xn0A1 ASP 340 HA 0.03 -0.03 0.36 -0.75 4.63 4.23 1xn0A1 ASP 340 HB2 0.07 0.11 0.12 -0.04 2.71 2.97 1xn0A1 ASP 340 HB3 0.06 0.16 0.15 -0.04 2.70 3.03 1xn0A1 MET 341 H 0.06 0.58 -0.09 -0.55 8.47 8.47 1xn0A1 MET 341 HA 0.02 -0.01 0.39 -0.75 4.52 4.16 1xn0A1 MET 341 HB2 0.06 0.08 0.13 -0.04 2.15 2.39 1xn0A1 MET 341 HB3 0.03 -0.02 -0.06 -0.04 2.03 1.93 1xn0A1 MET 341 HG2 -0.01 -0.04 -0.19 -0.04 2.63 2.35 1xn0A1 MET 341 HG3 0.02 0.06 -0.02 -0.04 2.56 2.58 1xn0A1 MET 341 HE3 0.03 0.02 -0.32 -0.04 2.10 1.78 1xn0A1 VAL 342 H 0.09 0.68 -0.06 -0.55 8.24 8.40 1xn0A1 VAL 342 HA 0.11 0.06 0.44 -0.75 4.13 3.99 1xn0A1 VAL 342 HB 0.12 0.03 0.05 -0.04 2.12 2.28 1xn0A1 VAL 342 HG13 0.17 -0.02 -0.03 -0.04 0.97 1.05 1xn0A1 VAL 342 HG23 0.13 0.03 -0.03 -0.04 0.95 1.04 1xn0A1 LEU 343 H 0.05 0.70 -0.10 -0.55 8.37 8.47 1xn0A1 LEU 343 HA 0.02 -0.08 0.46 -0.75 4.35 3.99 1xn0A1 LEU 343 HB2 0.01 0.16 0.11 -0.04 1.64 1.89 1xn0A1 LEU 343 HB3 0.00 -0.12 0.03 -0.04 1.64 1.52 1xn0A1 LEU 343 HG 0.01 0.17 0.04 -0.04 1.64 1.82 1xn0A1 LEU 343 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1xn0A1 LEU 343 HD23 -0.03 -0.04 -0.06 -0.04 0.89 0.72 1xn0A1 ALA 344 H 0.02 0.44 -0.38 -0.55 8.40 7.93 1xn0A1 ALA 344 HA -0.04 0.00 0.49 -0.75 4.34 4.03 1xn0A1 ALA 344 HB3 -0.03 0.04 0.06 -0.04 1.41 1.43 1xn0A1 THR 345 H 0.05 0.49 -0.48 -0.55 8.28 7.79 1xn0A1 THR 345 HA 0.06 0.13 0.68 -0.75 4.39 4.50 1xn0A1 THR 345 HB 0.23 -0.11 0.11 -0.04 4.32 4.52 1xn0A1 THR 345 HG23 0.07 0.04 -0.05 -0.04 1.22 1.24 1xn0A1 ASP 346 H 0.02 0.44 -0.32 -0.55 8.40 7.99 1xn0A1 ASP 346 HA 0.07 -0.06 0.58 -0.75 4.63 4.47 1xn0A1 ASP 346 HB2 0.02 0.05 0.18 -0.04 2.71 2.93 1xn0A1 ASP 346 HB3 0.01 0.21 0.23 -0.04 2.70 3.10 1xn0A1 MET 347 H 0.09 0.14 0.22 -0.55 8.47 8.38 1xn0A1 MET 347 HA 0.11 0.18 0.27 -0.75 4.52 4.33 1xn0A1 MET 347 HB2 0.09 -0.08 0.18 -0.04 2.15 2.30 1xn0A1 MET 347 HB3 0.10 0.00 0.03 -0.04 2.03 2.12 1xn0A1 MET 347 HG2 0.16 0.13 0.07 -0.04 2.63 2.95 1xn0A1 MET 347 HG3 0.13 -0.01 0.05 -0.04 2.56 2.69 1xn0A1 MET 347 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10 1xn0A1 SER 348 H 0.05 0.03 -0.25 -0.55 8.46 7.74 1xn0A1 SER 348 HA 0.06 0.11 0.50 -0.75 4.49 4.41 1xn0A1 SER 348 HB2 0.03 0.06 0.15 -0.04 3.95 4.15 1xn0A1 SER 348 HB3 0.03 -0.09 0.12 -0.04 3.93 3.95 1xn0A1 LYS 349 H 0.03 0.52 -0.42 -0.55 8.42 7.99 1xn0A1 LYS 349 HA 0.01 0.10 0.76 -0.75 4.32 4.43 1xn0A1 LYS 349 HB2 -0.05 0.26 0.03 -0.04 1.87 2.07 1xn0A1 LYS 349 HB3 -0.03 -0.06 0.13 -0.04 1.79 1.78 1xn0A1 LYS 349 HG2 -0.00 -0.10 -0.01 -0.04 1.46 1.31 1xn0A1 LYS 349 HG3 -0.01 0.10 0.01 -0.04 1.46 1.51 1xn0A1 LYS 349 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 1xn0A1 LYS 349 HD3 0.00 0.03 -0.18 -0.04 1.68 1.50 1xn0A1 LYS 349 HE2 0.01 -0.09 -0.10 -0.04 2.99 2.76 1xn0A1 LYS 349 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1xn0A1 HIS 350 H 0.13 0.48 -0.20 -0.55 8.41 8.28 1xn0A1 HIS 350 HA -0.06 0.11 0.31 -0.75 4.63 4.25 1xn0A1 HIS 350 HB2 0.12 0.03 0.15 -0.04 3.26 3.53 1xn0A1 HIS 350 HB3 0.09 0.00 0.20 -0.04 3.20 3.44 1xn0A1 HIS 350 HD2 0.10 -0.03 -0.05 -0.04 6.97 6.94 1xn0A1 HIS 350 HE1 0.04 0.06 -0.01 -0.04 7.75 7.79 1xn0A1 MET 351 H 0.10 0.18 -0.05 -0.55 8.47 8.16 1xn0A1 MET 351 HA -0.14 0.09 0.40 -0.75 4.52 4.12 1xn0A1 MET 351 HB2 0.03 0.00 0.06 -0.04 2.15 2.20 1xn0A1 MET 351 HB3 0.02 0.02 0.01 -0.04 2.03 2.04 1xn0A1 MET 351 HG2 0.14 -0.01 0.07 -0.04 2.63 2.79 1xn0A1 MET 351 HG3 0.08 0.02 0.04 -0.04 2.56 2.66 1xn0A1 MET 351 HE3 0.12 0.01 0.03 -0.04 2.10 2.22 1xn0A1 SER 352 H -0.02 0.14 -0.39 -0.55 8.46 7.64 1xn0A1 SER 352 HA -0.02 0.03 0.38 -0.75 4.49 4.12 1xn0A1 SER 352 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1xn0A1 SER 352 HB3 -0.03 0.13 0.03 -0.04 3.93 4.02 1xn0A1 LEU 353 H -0.07 0.52 -0.08 -0.55 8.37 8.19 1xn0A1 LEU 353 HA -0.04 0.00 0.41 -0.75 4.35 3.97 1xn0A1 LEU 353 HB2 -0.10 0.20 0.15 -0.04 1.64 1.85 1xn0A1 LEU 353 HB3 -0.06 0.06 0.02 -0.04 1.64 1.61 1xn0A1 LEU 353 HG -0.01 -0.05 -0.01 -0.04 1.64 1.52 1xn0A1 LEU 353 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 1xn0A1 LEU 353 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.68 1xn0A1 LEU 354 H -0.16 0.50 -0.14 -0.55 8.37 8.01 1xn0A1 LEU 354 HA -0.06 0.05 0.45 -0.75 4.35 4.03 1xn0A1 LEU 354 HB2 -0.32 0.04 0.06 -0.04 1.64 1.38 1xn0A1 LEU 354 HB3 -0.21 0.06 0.14 -0.04 1.64 1.58 1xn0A1 LEU 354 HG -0.05 -0.03 -0.22 -0.04 1.64 1.30 1xn0A1 LEU 354 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 1xn0A1 LEU 354 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1xn0A1 ALA 355 H -0.06 0.52 -0.08 -0.55 8.40 8.23 1xn0A1 ALA 355 HA -0.02 0.02 0.42 -0.75 4.34 4.01 1xn0A1 ALA 355 HB3 -0.02 0.04 0.13 -0.04 1.41 1.51 1xn0A1 ASP 356 H -0.03 0.43 -0.26 -0.55 8.40 8.00 1xn0A1 ASP 356 HA -0.02 0.01 0.38 -0.75 4.63 4.25 1xn0A1 ASP 356 HB2 -0.02 0.16 0.14 -0.04 2.71 2.95 1xn0A1 ASP 356 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 1xn0A1 LEU 357 H -0.02 0.43 -0.20 -0.55 8.37 8.04 1xn0A1 LEU 357 HA -0.01 0.02 0.47 -0.75 4.35 4.08 1xn0A1 LEU 357 HB2 0.02 0.07 0.12 -0.04 1.64 1.82 1xn0A1 LEU 357 HB3 -0.00 0.10 0.15 -0.04 1.64 1.84 1xn0A1 LEU 357 HG -0.00 -0.02 -0.16 -0.04 1.64 1.42 1xn0A1 LEU 357 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1xn0A1 LEU 357 HD23 0.10 -0.00 -0.07 -0.04 0.89 0.87 1xn0A1 LYS 358 H -0.02 0.51 -0.22 -0.55 8.42 8.13 1xn0A1 LYS 358 HA -0.03 0.03 0.47 -0.75 4.32 4.04 1xn0A1 LYS 358 HB2 -0.02 0.16 0.19 -0.04 1.87 2.16 1xn0A1 LYS 358 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.68 1xn0A1 LYS 358 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.40 1xn0A1 LYS 358 HG3 -0.02 0.14 0.04 -0.04 1.46 1.58 1xn0A1 LYS 358 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 1xn0A1 LYS 358 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.59 1xn0A1 LYS 358 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1xn0A1 LYS 358 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.95 1xn0A1 THR 359 H -0.02 0.38 -0.22 -0.55 8.28 7.87 1xn0A1 THR 359 HA -0.02 0.03 0.55 -0.75 4.39 4.19 1xn0A1 THR 359 HB -0.02 0.14 0.11 -0.04 4.32 4.51 1xn0A1 THR 359 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1xn0A1 MET 360 H -0.02 0.36 -0.24 -0.55 8.47 8.01 1xn0A1 MET 360 HA -0.03 0.01 0.41 -0.75 4.52 4.16 1xn0A1 MET 360 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.13 1xn0A1 MET 360 HB3 -0.03 0.16 0.16 -0.04 2.03 2.28 1xn0A1 MET 360 HG2 -0.06 0.05 -0.22 -0.04 2.63 2.36 1xn0A1 MET 360 HG3 -0.04 -0.04 -0.01 -0.04 2.56 2.43 1xn0A1 MET 360 HE3 -0.02 -0.01 0.05 -0.04 2.10 2.08 1xn0A1 VAL 361 H -0.04 0.39 -0.21 -0.55 8.24 7.83 1xn0A1 VAL 361 HA -0.07 0.05 0.45 -0.75 4.13 3.80 1xn0A1 VAL 361 HB -0.04 0.07 0.15 -0.04 2.12 2.26 1xn0A1 VAL 361 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 1xn0A1 VAL 361 HG23 -0.08 0.03 0.02 -0.04 0.95 0.88 1xn0A1 GLU 362 H -0.03 0.42 -0.16 -0.55 8.60 8.29 1xn0A1 GLU 362 HA -0.03 -0.03 0.35 -0.75 4.29 3.83 1xn0A1 GLU 362 HB2 -0.02 0.16 0.18 -0.04 2.09 2.37 1xn0A1 GLU 362 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.86 1xn0A1 GLU 362 HG2 -0.02 -0.07 0.07 -0.04 2.34 2.28 1xn0A1 GLU 362 HG3 -0.02 0.12 0.12 -0.04 2.34 2.53 1xn0A1 THR 363 H -0.03 0.30 -0.51 -0.55 8.28 7.49 1xn0A1 THR 363 HA -0.03 0.13 0.76 -0.75 4.39 4.50 1xn0A1 THR 363 HB -0.02 -0.08 0.16 -0.04 4.32 4.34 1xn0A1 THR 363 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.07 1xn0A1 LYS 364 H -0.04 0.53 -0.29 -0.55 8.42 8.06 1xn0A1 LYS 364 HA -0.06 -0.02 0.54 -0.75 4.32 4.04 1xn0A1 LYS 364 HB2 -0.07 -0.01 0.20 -0.04 1.87 1.94 1xn0A1 LYS 364 HB3 -0.06 0.11 0.18 -0.04 1.79 1.98 1xn0A1 LYS 364 HG2 -0.07 -0.09 -0.42 -0.04 1.46 0.84 1xn0A1 LYS 364 HG3 -0.09 -0.03 -0.01 -0.04 1.46 1.28 1xn0A1 LYS 364 HD2 -0.09 0.01 0.01 -0.04 1.69 1.57 1xn0A1 LYS 364 HD3 -0.07 -0.07 -0.05 -0.04 1.68 1.46 1xn0A1 LYS 364 HE2 -0.09 -0.12 -0.10 -0.04 2.99 2.64 1xn0A1 LYS 364 HE3 -0.13 0.27 0.08 -0.04 2.99 3.17 1xn0A1 LYS 365 H -0.06 0.19 0.29 -0.55 8.42 8.29 1xn0A1 LYS 365 HA -0.04 0.14 0.85 -0.75 4.32 4.52 1xn0A1 LYS 365 HB2 -0.04 -0.01 0.17 -0.04 1.87 1.95 1xn0A1 LYS 365 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.72 1xn0A1 LYS 365 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.38 1xn0A1 LYS 365 HG3 -0.03 0.17 -0.43 -0.04 1.46 1.13 1xn0A1 LYS 365 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.57 1xn0A1 LYS 365 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 1xn0A1 LYS 365 HE2 -0.03 0.27 0.00 -0.04 2.99 3.20 1xn0A1 LYS 365 HE3 -0.02 -0.10 0.02 -0.04 2.99 2.84 1xn0A1 VAL 366 H -0.04 0.21 0.14 -0.55 8.24 8.00 1xn0A1 VAL 366 HA -0.06 0.27 0.88 -0.75 4.13 4.47 1xn0A1 VAL 366 HB -0.05 -0.16 -0.08 -0.04 2.12 1.78 1xn0A1 VAL 366 HG13 -0.07 0.02 -0.31 -0.04 0.97 0.56 1xn0A1 VAL 366 HG23 -0.04 0.06 -0.08 -0.04 0.95 0.84 1xn0A1 THR 367 H -0.05 0.60 0.22 -0.55 8.28 8.50 1xn0A1 THR 367 HA -0.03 0.10 0.49 -0.75 4.39 4.19 1xn0A1 THR 367 HB -0.03 -0.09 0.17 -0.04 4.32 4.33 1xn0A1 THR 367 HG23 -0.04 0.10 0.04 -0.04 1.22 1.27 1xn0A1 SER 368 H -0.03 0.13 0.15 -0.55 8.46 8.18 1xn0A1 SER 368 HA -0.02 0.11 0.40 -0.75 4.49 4.22 1xn0A1 SER 368 HB2 -0.02 0.03 0.09 -0.04 3.95 4.01 1xn0A1 SER 368 HB3 -0.02 0.01 0.15 -0.04 3.93 4.03 1xn0A1 SER 369 H -0.03 -0.02 -0.55 -0.55 8.46 7.32 1xn0A1 SER 369 HA -0.02 0.21 0.73 -0.75 4.49 4.65 1xn0A1 SER 369 HB2 -0.02 0.03 0.08 -0.04 3.95 3.99 1xn0A1 SER 369 HB3 -0.02 -0.08 -0.03 -0.04 3.93 3.76 1xn0A1 GLY 370 H -0.04 0.40 -0.31 -0.55 8.43 7.94 1xn0A1 GLY 370 HA2 -0.05 0.03 0.24 -0.51 4.01 3.72 1xn0A1 GLY 370 HA3 -0.04 0.06 0.35 -0.51 4.01 3.87 1xn0A1 VAL 371 H -0.05 -0.02 -0.03 -0.55 8.24 7.58 1xn0A1 VAL 371 HA -0.07 0.28 0.95 -0.75 4.13 4.54 1xn0A1 VAL 371 HB -0.05 -0.24 0.07 -0.04 2.12 1.86 1xn0A1 VAL 371 HG13 -0.08 0.09 -0.09 -0.04 0.97 0.85 1xn0A1 VAL 371 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.76 1xn0A1 LEU 372 H -0.10 0.45 0.24 -0.55 8.37 8.40 1xn0A1 LEU 372 HA -0.09 0.08 0.44 -0.75 4.35 4.03 1xn0A1 LEU 372 HB2 -0.14 0.10 0.11 -0.04 1.64 1.67 1xn0A1 LEU 372 HB3 -0.12 -0.07 -0.14 -0.04 1.64 1.26 1xn0A1 LEU 372 HG -0.16 0.08 0.05 -0.04 1.64 1.57 1xn0A1 LEU 372 HD13 -0.16 -0.03 -0.07 -0.04 0.93 0.63 1xn0A1 LEU 372 HD23 -0.11 0.00 0.05 -0.04 0.89 0.79 1xn0A1 LEU 373 H -0.07 0.51 0.36 -0.55 8.37 8.61 1xn0A1 LEU 373 HA -0.07 0.12 0.82 -0.75 4.35 4.47 1xn0A1 LEU 373 HB2 -0.05 0.06 -0.13 -0.04 1.64 1.48 1xn0A1 LEU 373 HB3 -0.05 -0.07 0.12 -0.04 1.64 1.61 1xn0A1 LEU 373 HG -0.04 0.01 -0.03 -0.04 1.64 1.53 1xn0A1 LEU 373 HD13 -0.04 0.01 -0.14 -0.04 0.93 0.73 1xn0A1 LEU 373 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 1xn0A1 LEU 374 H -0.08 0.30 0.01 -0.55 8.37 8.06 1xn0A1 LEU 374 HA -0.05 0.10 0.88 -0.75 4.35 4.53 1xn0A1 LEU 374 HB2 -0.10 0.08 0.08 -0.04 1.64 1.66 1xn0A1 LEU 374 HB3 -0.04 -0.10 -0.11 -0.04 1.64 1.35 1xn0A1 LEU 374 HG -0.12 0.02 -0.40 -0.04 1.64 1.09 1xn0A1 LEU 374 HD13 -0.10 0.00 -0.14 -0.04 0.93 0.66 1xn0A1 LEU 374 HD23 -0.06 0.07 -0.13 -0.04 0.89 0.74 1xn0A1 ASP 375 H -0.02 0.18 0.01 -0.55 8.40 8.01 1xn0A1 ASP 375 HA -0.01 0.11 0.37 -0.75 4.63 4.34 1xn0A1 ASP 375 HB2 -0.00 -0.14 0.21 -0.04 2.71 2.73 1xn0A1 ASP 375 HB3 0.00 0.00 0.04 -0.04 2.70 2.70 1xn0A1 ASN 376 H 0.01 0.04 0.08 -0.55 8.53 8.11 1xn0A1 ASN 376 HA 0.05 0.25 0.55 -0.75 4.76 4.86 1xn0A1 ASN 376 HB2 0.03 -0.07 0.08 -0.04 2.88 2.88 1xn0A1 ASN 376 HB3 0.07 -0.08 0.14 -0.04 2.79 2.88 1xn0A1 ASN 376 HD21 0.02 0.07 0.01 -0.04 7.03 7.09 1xn0A1 ASN 376 HD22 0.03 -0.03 0.03 -0.04 7.74 7.74 1xn0A1 TYR 377 H 0.17 0.20 0.17 -0.55 8.29 8.28 1xn0A1 TYR 377 HA 0.04 0.12 0.46 -0.75 4.56 4.44 1xn0A1 TYR 377 HB2 0.02 0.06 0.15 -0.04 3.06 3.25 1xn0A1 TYR 377 HB3 0.02 -0.02 0.15 -0.04 2.98 3.09 1xn0A1 TYR 377 HD2 0.02 -0.01 -0.05 -0.04 7.15 7.07 1xn0A1 TYR 377 HE2 0.01 0.03 -0.06 -0.04 6.85 6.80 1xn0A1 THR 378 H 0.09 0.06 -0.23 -0.55 8.28 7.66 1xn0A1 THR 378 HA -0.13 0.07 0.22 -0.75 4.39 3.80 1xn0A1 THR 378 HB -0.00 -0.02 -0.01 -0.04 4.32 4.24 1xn0A1 THR 378 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1xn0A1 ASP 379 H -0.03 0.09 -0.27 -0.55 8.40 7.64 1xn0A1 ASP 379 HA -0.03 0.11 0.49 -0.75 4.63 4.45 1xn0A1 ASP 379 HB2 -0.02 0.04 0.02 -0.04 2.71 2.70 1xn0A1 ASP 379 HB3 -0.02 0.11 0.04 -0.04 2.70 2.78 1xn0A1 ARG 380 H -0.05 0.39 -0.17 -0.55 8.46 8.08 1xn0A1 ARG 380 HA 0.15 0.09 0.43 -0.75 4.34 4.26 1xn0A1 ARG 380 HB2 0.02 0.04 0.16 -0.04 1.90 2.08 1xn0A1 ARG 380 HB3 0.20 -0.07 -0.00 -0.04 1.80 1.89 1xn0A1 ARG 380 HG2 0.05 0.00 -0.02 -0.04 1.67 1.66 1xn0A1 ARG 380 HG3 0.02 0.04 -0.09 -0.04 1.67 1.60 1xn0A1 ARG 380 HD2 0.14 0.02 0.05 -0.04 3.22 3.39 1xn0A1 ARG 380 HD3 0.01 0.18 0.04 -0.04 3.22 3.41 1xn0A1 ILE 381 H -0.34 0.57 -0.04 -0.55 8.25 7.89 1xn0A1 ILE 381 HA -0.11 0.02 0.43 -0.75 4.18 3.77 1xn0A1 ILE 381 HB -0.59 -0.03 0.05 -0.04 1.89 1.27 1xn0A1 ILE 381 HG12 -0.02 0.01 -0.03 -0.04 1.49 1.41 1xn0A1 ILE 381 HG13 -0.07 -0.01 -0.02 -0.04 1.21 1.08 1xn0A1 ILE 381 HG23 -0.44 0.04 -0.10 -0.04 0.93 0.39 1xn0A1 ILE 381 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 1xn0A1 GLN 382 H -0.09 0.31 -0.43 -0.55 8.47 7.72 1xn0A1 GLN 382 HA -0.02 0.04 0.49 -0.75 4.36 4.11 1xn0A1 GLN 382 HB2 -0.03 0.05 0.11 -0.04 2.15 2.23 1xn0A1 GLN 382 HB3 -0.02 0.13 0.12 -0.04 2.02 2.21 1xn0A1 GLN 382 HG2 0.01 0.02 -0.25 -0.04 2.40 2.13 1xn0A1 GLN 382 HG3 -0.00 -0.05 0.02 -0.04 2.39 2.32 1xn0A1 GLN 382 HE21 -0.01 0.10 -0.13 -0.04 6.97 6.89 1xn0A1 GLN 382 HE22 -0.01 -0.05 -0.32 -0.04 7.69 7.27 1xn0A1 VAL 383 H 0.05 0.43 -0.19 -0.55 8.24 7.98 1xn0A1 VAL 383 HA 0.16 0.06 0.50 -0.75 4.13 4.09 1xn0A1 VAL 383 HB 0.24 0.12 0.15 -0.04 2.12 2.59 1xn0A1 VAL 383 HG13 0.32 -0.01 -0.15 -0.04 0.97 1.09 1xn0A1 VAL 383 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 1xn0A1 LEU 384 H 0.04 0.50 -0.04 -0.55 8.37 8.33 1xn0A1 LEU 384 HA -0.06 0.04 0.39 -0.75 4.35 3.97 1xn0A1 LEU 384 HB2 -0.08 0.00 0.12 -0.04 1.64 1.64 1xn0A1 LEU 384 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.43 1xn0A1 LEU 384 HG -0.32 0.15 0.03 -0.04 1.64 1.46 1xn0A1 LEU 384 HD13 -0.23 -0.04 -0.09 -0.04 0.93 0.53 1xn0A1 LEU 384 HD23 -0.78 -0.00 -0.06 -0.04 0.89 0.00 1xn0A1 ARG 385 H -0.01 0.63 -0.18 -0.55 8.46 8.35 1xn0A1 ARG 385 HA -0.01 -0.00 0.37 -0.75 4.34 3.95 1xn0A1 ARG 385 HB2 0.00 0.13 0.16 -0.04 1.90 2.15 1xn0A1 ARG 385 HB3 -0.00 -0.01 -0.11 -0.04 1.80 1.63 1xn0A1 ARG 385 HG2 -0.00 -0.02 -0.11 -0.04 1.67 1.50 1xn0A1 ARG 385 HG3 -0.02 0.11 -0.01 -0.04 1.67 1.71 1xn0A1 ARG 385 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.12 1xn0A1 ARG 385 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.06 1xn0A1 ASN 386 H 0.05 0.45 -0.29 -0.55 8.53 8.20 1xn0A1 ASN 386 HA 0.05 0.01 0.41 -0.75 4.76 4.48 1xn0A1 ASN 386 HB2 0.17 0.16 0.16 -0.04 2.88 3.33 1xn0A1 ASN 386 HB3 0.17 -0.05 -0.04 -0.04 2.79 2.82 1xn0A1 ASN 386 HD21 0.02 -0.04 0.03 -0.04 7.03 7.00 1xn0A1 ASN 386 HD22 0.05 0.55 0.13 -0.04 7.74 8.43 1xn0A1 MET 387 H 0.01 0.51 -0.26 -0.55 8.47 8.19 1xn0A1 MET 387 HA -0.86 0.01 0.48 -0.75 4.52 3.40 1xn0A1 MET 387 HB2 0.09 0.12 0.06 -0.04 2.15 2.37 1xn0A1 MET 387 HB3 -0.08 0.08 0.13 -0.04 2.03 2.11 1xn0A1 MET 387 HG2 -0.20 -0.06 -0.13 -0.04 2.63 2.20 1xn0A1 MET 387 HG3 -0.41 -0.02 -0.03 -0.04 2.56 2.06 1xn0A1 MET 387 HE3 -0.04 0.03 -0.08 -0.04 2.10 1.97 1xn0A1 VAL 388 H -0.09 0.59 -0.10 -0.55 8.24 8.09 1xn0A1 VAL 388 HA -0.12 0.01 0.33 -0.75 4.13 3.60 1xn0A1 VAL 388 HB -0.04 0.16 0.08 -0.04 2.12 2.28 1xn0A1 VAL 388 HG13 -0.11 -0.02 -0.16 -0.04 0.97 0.64 1xn0A1 VAL 388 HG23 -0.05 0.02 -0.00 -0.04 0.95 0.88 1xn0A1 HIS 389 H -0.01 0.38 -0.35 -0.55 8.41 7.88 1xn0A1 HIS 389 HA -0.06 0.01 0.35 -0.75 4.63 4.17 1xn0A1 HIS 389 HB2 -0.03 0.13 0.01 -0.04 3.26 3.33 1xn0A1 HIS 389 HB3 -0.10 0.07 0.10 -0.04 3.20 3.22 1xn0A1 HIS 389 HD2 0.01 -0.01 -0.06 -0.04 6.97 6.85 1xn0A1 HIS 389 HE1 0.11 -0.09 -0.05 -0.04 7.75 7.68 1xn0A1 CYS 390 H -0.37 0.50 -0.27 -0.55 8.50 7.81 1xn0A1 CYS 390 HA -0.64 0.01 0.39 -0.75 4.58 3.59 1xn0A1 CYS 390 HB2 -0.98 0.13 0.11 -0.04 2.97 2.19 1xn0A1 CYS 390 HB3 -1.80 -0.08 -0.08 -0.04 2.97 0.97 1xn0A1 ALA 391 H -0.21 0.58 -0.17 -0.55 8.40 8.06 1xn0A1 ALA 391 HA 0.14 -0.02 0.36 -0.75 4.34 4.07 1xn0A1 ALA 391 HB3 -0.06 0.03 0.06 -0.04 1.41 1.39 1xn0A1 ASP 392 H -0.09 0.56 -0.22 -0.55 8.40 8.11 1xn0A1 ASP 392 HA -0.00 -0.02 0.48 -0.75 4.63 4.33 1xn0A1 ASP 392 HB2 -0.01 0.14 0.13 -0.04 2.71 2.92 1xn0A1 ASP 392 HB3 0.11 0.10 0.01 -0.04 2.70 2.87 1xn0A1 LEU 393 H -0.04 0.45 -0.35 -0.55 8.37 7.88 1xn0A1 LEU 393 HA 0.11 0.04 0.81 -0.75 4.35 4.56 1xn0A1 LEU 393 HB2 -0.10 0.08 0.16 -0.04 1.64 1.74 1xn0A1 LEU 393 HB3 -0.00 -0.12 0.19 -0.04 1.64 1.67 1xn0A1 LEU 393 HG -0.11 0.16 -0.03 -0.04 1.64 1.62 1xn0A1 LEU 393 HD13 -0.22 -0.03 -0.04 -0.04 0.93 0.60 1xn0A1 LEU 393 HD23 0.23 -0.01 -0.07 -0.04 0.89 1.00 1xn0A1 SER 394 H 0.06 0.35 -0.52 -0.55 8.46 7.81 1xn0A1 SER 394 HA 0.26 0.13 0.75 -0.75 4.49 4.88 1xn0A1 SER 394 HB2 0.29 -0.12 0.05 -0.04 3.95 4.13 1xn0A1 SER 394 HB3 0.47 0.16 0.02 -0.04 3.93 4.55 1xn0A1 ASN 395 H -0.09 0.16 -0.15 -0.55 8.53 7.92 1xn0A1 ASN 395 HA -0.20 0.02 0.30 -0.75 4.76 4.14 1xn0A1 ASN 395 HB2 0.01 0.04 0.02 -0.04 2.88 2.91 1xn0A1 ASN 395 HB3 0.16 -0.05 -0.03 -0.04 2.79 2.83 1xn0A1 ASN 395 HD21 -1.23 0.03 0.01 -0.04 7.03 5.79 1xn0A1 ASN 395 HD22 -0.71 -0.02 -0.04 -0.04 7.74 6.93 1xn0A1 PRO 396 HA -1.46 0.07 0.52 -0.51 4.44 3.06 1xn0A1 PRO 396 HB2 -0.28 0.05 -0.05 -0.04 2.28 1.95 1xn0A1 PRO 396 HB3 -0.49 -0.00 0.07 -0.04 2.02 1.55 1xn0A1 PRO 396 HG2 -0.18 0.04 -0.02 -0.04 2.03 1.82 1xn0A1 PRO 396 HG3 -0.20 -0.01 -0.04 -0.04 2.03 1.74 1xn0A1 PRO 396 HD2 -0.12 0.31 -0.23 -0.04 3.68 3.60 1xn0A1 PRO 396 HD3 -0.04 -0.01 -0.06 -0.04 3.65 3.50 1xn0A1 THR 397 H -0.23 0.46 -0.43 -0.55 8.28 7.53 1xn0A1 THR 397 HA -0.16 0.09 0.72 -0.75 4.39 4.29 1xn0A1 THR 397 HB -0.37 -0.05 0.15 -0.04 4.32 4.01 1xn0A1 THR 397 HG23 -1.17 -0.01 -0.06 -0.04 1.22 -0.06 1xn0A1 LYS 398 H -0.09 0.32 -0.25 -0.55 8.42 7.85 1xn0A1 LYS 398 HA -0.03 0.13 0.70 -0.75 4.32 4.37 1xn0A1 LYS 398 HB2 0.07 0.03 0.03 -0.04 1.87 1.96 1xn0A1 LYS 398 HB3 -0.05 -0.12 0.15 -0.04 1.79 1.73 1xn0A1 LYS 398 HG2 -0.27 0.16 -0.05 -0.04 1.46 1.26 1xn0A1 LYS 398 HG3 -0.12 -0.08 -0.03 -0.04 1.46 1.19 1xn0A1 LYS 398 HD2 -0.47 0.04 0.07 -0.04 1.69 1.29 1xn0A1 LYS 398 HD3 -1.11 0.01 0.02 -0.04 1.68 0.55 1xn0A1 LYS 398 HE2 -2.30 -0.00 0.02 -0.04 2.99 0.66 1xn0A1 LYS 398 HE3 -1.08 0.02 -0.08 -0.04 2.99 1.81 1xn0A1 SER 399 H 0.02 0.14 0.12 -0.55 8.46 8.20 1xn0A1 SER 399 HA 0.03 0.11 0.31 -0.75 4.49 4.19 1xn0A1 SER 399 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 1xn0A1 SER 399 HB3 0.02 0.11 0.15 -0.04 3.93 4.17 1xn0A1 LEU 400 H -0.04 0.18 0.18 -0.55 8.37 8.14 1xn0A1 LEU 400 HA -0.00 0.15 0.39 -0.75 4.35 4.13 1xn0A1 LEU 400 HB2 -0.19 0.08 0.15 -0.04 1.64 1.64 1xn0A1 LEU 400 HB3 -0.24 -0.06 0.11 -0.04 1.64 1.41 1xn0A1 LEU 400 HG -0.72 -0.03 -0.20 -0.04 1.64 0.65 1xn0A1 LEU 400 HD13 -0.76 0.01 0.05 -0.04 0.93 0.19 1xn0A1 LEU 400 HD23 -1.03 0.02 -0.02 -0.04 0.89 -0.19 1xn0A1 GLU 401 H -0.12 0.08 -0.20 -0.55 8.60 7.81 1xn0A1 GLU 401 HA -0.21 0.08 0.41 -0.75 4.29 3.82 1xn0A1 GLU 401 HB2 -0.12 0.02 0.08 -0.04 2.09 2.02 1xn0A1 GLU 401 HB3 -0.09 -0.03 0.00 -0.04 1.99 1.83 1xn0A1 GLU 401 HG2 -0.19 -0.00 -0.17 -0.04 2.34 1.95 1xn0A1 GLU 401 HG3 -0.16 0.02 0.02 -0.04 2.34 2.19 1xn0A1 LEU 402 H -0.02 0.19 -0.24 -0.55 8.37 7.75 1xn0A1 LEU 402 HA -0.17 0.02 0.53 -0.75 4.35 3.97 1xn0A1 LEU 402 HB2 0.12 0.14 0.09 -0.04 1.64 1.95 1xn0A1 LEU 402 HB3 0.27 0.01 0.01 -0.04 1.64 1.89 1xn0A1 LEU 402 HG 0.01 -0.07 0.03 -0.04 1.64 1.57 1xn0A1 LEU 402 HD13 0.06 0.01 0.05 -0.04 0.93 1.01 1xn0A1 LEU 402 HD23 0.10 -0.02 0.02 -0.04 0.89 0.95 1xn0A1 TYR 403 H 0.21 0.62 -0.11 -0.55 8.29 8.46 1xn0A1 TYR 403 HA 0.37 0.02 0.33 -0.75 4.56 4.52 1xn0A1 TYR 403 HB2 0.12 0.22 -0.01 -0.04 3.06 3.35 1xn0A1 TYR 403 HB3 0.05 0.02 0.09 -0.04 2.98 3.09 1xn0A1 TYR 403 HD2 0.20 -0.05 -0.02 -0.04 7.15 7.25 1xn0A1 TYR 403 HE2 0.21 -0.01 -0.09 -0.04 6.85 6.92 1xn0A1 ARG 404 H -0.06 0.56 -0.21 -0.55 8.46 8.20 1xn0A1 ARG 404 HA -0.03 0.01 0.31 -0.75 4.34 3.88 1xn0A1 ARG 404 HB2 -0.22 0.09 0.09 -0.04 1.90 1.82 1xn0A1 ARG 404 HB3 -0.12 -0.04 0.00 -0.04 1.80 1.60 1xn0A1 ARG 404 HG2 -0.36 -0.03 0.00 -0.04 1.67 1.24 1xn0A1 ARG 404 HG3 -0.50 0.08 0.04 -0.04 1.67 1.26 1xn0A1 ARG 404 HD2 -1.50 -0.02 -0.05 -0.04 3.22 1.60 1xn0A1 ARG 404 HD3 -0.53 -0.01 -0.09 -0.04 3.22 2.54 1xn0A1 GLN 405 H -0.18 0.37 -0.23 -0.55 8.47 7.87 1xn0A1 GLN 405 HA -0.19 0.04 0.56 -0.75 4.36 4.01 1xn0A1 GLN 405 HB2 -0.82 0.11 0.16 -0.04 2.15 1.56 1xn0A1 GLN 405 HB3 -0.72 -0.04 0.07 -0.04 2.02 1.29 1xn0A1 GLN 405 HG2 -0.40 -0.03 0.05 -0.04 2.40 1.98 1xn0A1 GLN 405 HG3 -0.40 0.18 0.12 -0.04 2.39 2.26 1xn0A1 GLN 405 HE21 -0.56 -0.10 -0.05 -0.04 6.97 6.22 1xn0A1 GLN 405 HE22 -0.44 0.27 -0.06 -0.04 7.69 7.41 1xn0A1 TRP 406 H 0.11 0.50 -0.11 -0.55 7.97 7.93 1xn0A1 TRP 406 HA 0.17 0.02 0.49 -0.75 4.62 4.55 1xn0A1 TRP 406 HB2 0.26 0.18 0.15 -0.04 3.23 3.78 1xn0A1 TRP 406 HB3 0.28 -0.05 0.03 -0.04 3.23 3.44 1xn0A1 TRP 406 HD1 0.15 0.03 -0.23 -0.04 7.22 7.12 1xn0A1 TRP 406 HE1 0.02 -0.02 -0.04 -0.04 10.20 10.12 1xn0A1 TRP 406 HE3 -0.15 -0.03 0.06 -0.04 7.59 7.43 1xn0A1 TRP 406 HZ2 -0.36 -0.03 -0.04 -0.04 7.44 6.96 1xn0A1 TRP 406 HZ3 -0.44 0.01 -0.03 -0.04 7.13 6.63 1xn0A1 TRP 406 HH2 -0.43 0.00 -0.34 -0.04 7.19 6.38 1xn0A1 THR 407 H 0.25 0.53 -0.15 -0.55 8.28 8.37 1xn0A1 THR 407 HA 0.06 0.00 0.42 -0.75 4.39 4.12 1xn0A1 THR 407 HB 0.07 0.12 0.15 -0.04 4.32 4.62 1xn0A1 THR 407 HG23 -0.06 -0.02 -0.11 -0.04 1.22 0.98 1xn0A1 ASP 408 H 0.03 0.60 -0.09 -0.55 8.40 8.39 1xn0A1 ASP 408 HA -0.02 -0.01 0.46 -0.75 4.63 4.30 1xn0A1 ASP 408 HB2 -0.04 0.15 0.21 -0.04 2.71 2.98 1xn0A1 ASP 408 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.62 1xn0A1 ARG 409 H 0.11 0.39 -0.40 -0.55 8.46 8.01 1xn0A1 ARG 409 HA 0.04 0.03 0.38 -0.75 4.34 4.05 1xn0A1 ARG 409 HB2 0.32 0.08 0.19 -0.04 1.90 2.45 1xn0A1 ARG 409 HB3 0.19 -0.01 -0.13 -0.04 1.80 1.80 1xn0A1 ARG 409 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 1xn0A1 ARG 409 HG3 0.02 0.10 0.06 -0.04 1.67 1.80 1xn0A1 ARG 409 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1xn0A1 ARG 409 HD3 0.05 0.11 0.14 -0.04 3.22 3.47 1xn0A1 ILE 410 H 0.08 0.62 0.01 -0.55 8.25 8.42 1xn0A1 ILE 410 HA -0.26 -0.06 0.48 -0.75 4.18 3.58 1xn0A1 ILE 410 HB -0.57 0.07 0.14 -0.04 1.89 1.50 1xn0A1 ILE 410 HG12 -1.00 0.03 0.01 -0.04 1.49 0.49 1xn0A1 ILE 410 HG13 -1.49 -0.04 0.00 -0.04 1.21 -0.36 1xn0A1 ILE 410 HG23 -0.42 0.05 0.01 -0.04 0.93 0.53 1xn0A1 ILE 410 HD13 -0.93 -0.02 0.04 -0.04 0.88 -0.07 1xn0A1 MET 411 H -0.22 0.55 -0.22 -0.55 8.47 8.03 1xn0A1 MET 411 HA -0.55 0.04 0.47 -0.75 4.52 3.73 1xn0A1 MET 411 HB2 -0.25 0.09 0.14 -0.04 2.15 2.10 1xn0A1 MET 411 HB3 -0.70 -0.02 0.02 -0.04 2.03 1.29 1xn0A1 MET 411 HG2 -0.27 0.14 0.06 -0.04 2.63 2.52 1xn0A1 MET 411 HG3 -0.22 -0.07 0.01 -0.04 2.56 2.24 1xn0A1 MET 411 HE3 -0.43 -0.01 -0.11 -0.04 2.10 1.51 1xn0A1 GLU 412 H -0.11 0.54 -0.07 -0.55 8.60 8.42 1xn0A1 GLU 412 HA 0.02 0.01 0.46 -0.75 4.29 4.03 1xn0A1 GLU 412 HB2 -0.00 0.16 0.20 -0.04 2.09 2.41 1xn0A1 GLU 412 HB3 0.02 0.05 0.15 -0.04 1.99 2.17 1xn0A1 GLU 412 HG2 0.05 -0.05 -0.07 -0.04 2.34 2.23 1xn0A1 GLU 412 HG3 0.05 -0.02 0.08 -0.04 2.34 2.41 1xn0A1 GLU 413 H -0.01 0.50 -0.20 -0.55 8.60 8.34 1xn0A1 GLU 413 HA 0.09 0.03 0.49 -0.75 4.29 4.15 1xn0A1 GLU 413 HB2 0.11 -0.17 0.19 -0.04 2.09 2.17 1xn0A1 GLU 413 HB3 0.07 0.13 0.20 -0.04 1.99 2.34 1xn0A1 GLU 413 HG2 0.22 0.09 -0.13 -0.04 2.34 2.48 1xn0A1 GLU 413 HG3 0.14 0.05 0.16 -0.04 2.34 2.65 1xn0A1 PHE 414 H 0.09 0.69 0.02 -0.55 8.34 8.59 1xn0A1 PHE 414 HA -0.03 -0.05 0.46 -0.75 4.62 4.25 1xn0A1 PHE 414 HB2 -0.24 0.14 0.22 -0.04 3.15 3.22 1xn0A1 PHE 414 HB3 -0.06 0.06 -0.05 -0.04 3.06 2.98 1xn0A1 PHE 414 HD2 -0.09 0.05 -0.02 -0.04 7.28 7.18 1xn0A1 PHE 414 HE2 -0.11 -0.03 -0.01 -0.04 7.38 7.18 1xn0A1 PHE 414 HZ -0.15 -0.02 -0.00 -0.04 7.32 7.10 1xn0A1 PHE 415 H 0.09 0.75 -0.09 -0.55 8.34 8.54 1xn0A1 PHE 415 HA 0.02 0.01 0.52 -0.75 4.62 4.42 1xn0A1 PHE 415 HB2 0.02 0.15 0.17 -0.04 3.15 3.45 1xn0A1 PHE 415 HB3 -0.02 -0.09 0.08 -0.04 3.06 2.99 1xn0A1 PHE 415 HD2 0.02 -0.03 -0.07 -0.04 7.28 7.16 1xn0A1 PHE 415 HE2 0.02 0.06 -0.02 -0.04 7.38 7.40 1xn0A1 PHE 415 HZ 0.01 0.06 -0.06 -0.04 7.32 7.30 1xn0A1 GLN 416 H 0.14 0.54 -0.10 -0.55 8.47 8.51 1xn0A1 GLN 416 HA 0.06 -0.00 0.52 -0.75 4.36 4.18 1xn0A1 GLN 416 HB2 0.07 0.13 0.22 -0.04 2.15 2.52 1xn0A1 GLN 416 HB3 0.05 0.10 0.18 -0.04 2.02 2.31 1xn0A1 GLN 416 HG2 0.02 -0.05 0.08 -0.04 2.40 2.41 1xn0A1 GLN 416 HG3 0.04 -0.03 0.09 -0.04 2.39 2.46 1xn0A1 GLN 416 HE21 0.04 0.05 0.05 -0.04 6.97 7.07 1xn0A1 GLN 416 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 1xn0A1 GLN 417 H 0.04 0.46 -0.14 -0.55 8.47 8.28 1xn0A1 GLN 417 HA -0.20 0.03 0.46 -0.75 4.36 3.89 1xn0A1 GLN 417 HB2 -0.14 0.12 0.24 -0.04 2.15 2.33 1xn0A1 GLN 417 HB3 -0.08 0.18 0.22 -0.04 2.02 2.30 1xn0A1 GLN 417 HG2 -0.12 0.01 -0.18 -0.04 2.40 2.08 1xn0A1 GLN 417 HG3 -0.60 -0.02 0.11 -0.04 2.39 1.84 1xn0A1 GLN 417 HE21 -0.05 -0.13 0.05 -0.04 6.97 6.80 1xn0A1 GLN 417 HE22 0.03 0.08 0.01 -0.04 7.69 7.76 1xn0A1 GLY 418 H 0.06 0.51 -0.10 -0.55 8.43 8.36 1xn0A1 GLY 418 HA2 0.04 -0.05 0.48 -0.51 4.01 3.97 1xn0A1 GLY 418 HA3 0.05 0.10 0.36 -0.51 4.01 4.01 1xn0A1 ASP 419 H 0.03 0.56 -0.15 -0.55 8.40 8.29 1xn0A1 ASP 419 HA 0.02 -0.01 0.53 -0.75 4.63 4.41 1xn0A1 ASP 419 HB2 0.03 0.15 0.19 -0.04 2.71 3.04 1xn0A1 ASP 419 HB3 0.02 -0.04 0.07 -0.04 2.70 2.71 1xn0A1 LYS 420 H 0.01 0.48 -0.13 -0.55 8.42 8.24 1xn0A1 LYS 420 HA 0.07 0.02 0.48 -0.75 4.32 4.13 1xn0A1 LYS 420 HB2 -0.05 0.09 0.18 -0.04 1.87 2.05 1xn0A1 LYS 420 HB3 0.15 -0.05 0.05 -0.04 1.79 1.90 1xn0A1 LYS 420 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 1xn0A1 LYS 420 HG3 -0.01 0.21 0.10 -0.04 1.46 1.71 1xn0A1 LYS 420 HD2 -0.14 -0.04 -0.00 -0.04 1.69 1.47 1xn0A1 LYS 420 HD3 0.04 -0.03 0.00 -0.04 1.68 1.65 1xn0A1 LYS 420 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xn0A1 LYS 420 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1xn0A1 GLU 421 H 0.09 0.49 -0.16 -0.55 8.60 8.48 1xn0A1 GLU 421 HA 0.19 -0.00 0.36 -0.75 4.29 4.08 1xn0A1 GLU 421 HB2 0.09 0.08 0.21 -0.04 2.09 2.42 1xn0A1 GLU 421 HB3 0.08 0.05 -0.19 -0.04 1.99 1.89 1xn0A1 GLU 421 HG2 0.18 0.00 -0.01 -0.04 2.34 2.47 1xn0A1 GLU 421 HG3 0.39 -0.01 0.01 -0.04 2.34 2.69 1xn0A1 ARG 422 H 0.06 0.52 -0.06 -0.55 8.46 8.43 1xn0A1 ARG 422 HA 0.04 0.05 0.41 -0.75 4.34 4.09 1xn0A1 ARG 422 HB2 0.05 0.04 0.17 -0.04 1.90 2.12 1xn0A1 ARG 422 HB3 0.05 0.06 0.15 -0.04 1.80 2.02 1xn0A1 ARG 422 HG2 0.03 0.01 -0.04 -0.04 1.67 1.64 1xn0A1 ARG 422 HG3 0.04 -0.02 0.06 -0.04 1.67 1.70 1xn0A1 ARG 422 HD2 0.07 0.01 0.00 -0.04 3.22 3.26 1xn0A1 ARG 422 HD3 0.05 -0.02 0.00 -0.04 3.22 3.21 1xn0A1 GLU 423 H 0.05 0.60 -0.10 -0.55 8.60 8.61 1xn0A1 GLU 423 HA 0.03 -0.04 0.36 -0.75 4.29 3.89 1xn0A1 GLU 423 HB2 0.05 0.11 0.21 -0.04 2.09 2.42 1xn0A1 GLU 423 HB3 0.04 -0.03 -0.00 -0.04 1.99 1.96 1xn0A1 GLU 423 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1xn0A1 GLU 423 HG3 0.03 -0.04 0.08 -0.04 2.34 2.36 1xn0A1 ARG 424 H 0.06 0.39 -0.37 -0.55 8.46 7.98 1xn0A1 ARG 424 HA 0.02 0.08 0.60 -0.75 4.34 4.29 1xn0A1 ARG 424 HB2 0.04 0.07 0.08 -0.04 1.90 2.05 1xn0A1 ARG 424 HB3 0.00 -0.05 0.10 -0.04 1.80 1.81 1xn0A1 ARG 424 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.61 1xn0A1 ARG 424 HG3 0.07 0.11 0.04 -0.04 1.67 1.84 1xn0A1 ARG 424 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1xn0A1 ARG 424 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 1xn0A1 GLY 425 H 0.02 0.52 -0.21 -0.55 8.43 8.22 1xn0A1 GLY 425 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 1xn0A1 GLY 425 HA3 0.01 -0.00 0.48 -0.51 4.01 3.99 1xn0A1 MET 426 H 0.02 0.45 -0.05 -0.55 8.47 8.35 1xn0A1 MET 426 HA -0.01 0.11 0.71 -0.75 4.52 4.57 1xn0A1 MET 426 HB2 0.03 -0.02 -0.02 -0.04 2.15 2.10 1xn0A1 MET 426 HB3 -0.01 -0.06 0.06 -0.04 2.03 1.98 1xn0A1 MET 426 HG2 -0.05 0.03 -0.07 -0.04 2.63 2.51 1xn0A1 MET 426 HG3 -0.01 0.05 -0.15 -0.04 2.56 2.40 1xn0A1 MET 426 HE3 0.09 0.00 -0.04 -0.04 2.10 2.12 1xn0A1 GLU 427 H 0.00 0.09 0.08 -0.55 8.60 8.22 1xn0A1 GLU 427 HA 0.01 0.08 0.50 -0.75 4.29 4.12 1xn0A1 GLU 427 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1xn0A1 GLU 427 HB3 0.01 0.05 -0.12 -0.04 1.99 1.89 1xn0A1 GLU 427 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1xn0A1 GLU 427 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 1xn0A1 ILE 428 H 0.02 0.12 0.11 -0.55 8.25 7.95 1xn0A1 ILE 428 HA 0.04 0.05 0.57 -0.75 4.18 4.09 1xn0A1 ILE 428 HB 0.03 -0.03 0.08 -0.04 1.89 1.93 1xn0A1 ILE 428 HG12 0.04 0.05 0.03 -0.04 1.49 1.56 1xn0A1 ILE 428 HG13 0.03 0.08 -0.08 -0.04 1.21 1.21 1xn0A1 ILE 428 HG23 0.03 0.04 0.00 -0.04 0.93 0.96 1xn0A1 ILE 428 HD13 0.04 -0.02 0.03 -0.04 0.88 0.90 1xn0A1 SER 429 H 0.03 0.10 0.14 -0.55 8.46 8.18 1xn0A1 SER 429 HA 0.00 0.09 0.50 -0.75 4.49 4.33 1xn0A1 SER 429 HB2 -0.05 -0.00 0.12 -0.04 3.95 3.97 1xn0A1 SER 429 HB3 -0.05 -0.04 0.09 -0.04 3.93 3.89 1xn0A1 PRO 430 HA 0.04 0.11 0.30 -0.51 4.44 4.37 1xn0A1 PRO 430 HB2 0.03 -0.02 0.01 -0.04 2.28 2.26 1xn0A1 PRO 430 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1xn0A1 PRO 430 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1xn0A1 PRO 430 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 1xn0A1 PRO 430 HD2 0.00 0.02 0.18 -0.04 3.68 3.84 1xn0A1 PRO 430 HD3 0.01 0.16 0.28 -0.04 3.65 4.06 1xn0A1 MET 431 H 0.04 0.01 -0.27 -0.55 8.47 7.69 1xn0A1 MET 431 HA 0.15 0.19 0.47 -0.75 4.52 4.57 1xn0A1 MET 431 HB2 0.07 -0.04 0.05 -0.04 2.15 2.19 1xn0A1 MET 431 HB3 0.19 0.01 0.06 -0.04 2.03 2.25 1xn0A1 MET 431 HG2 0.09 0.03 -0.06 -0.04 2.63 2.65 1xn0A1 MET 431 HG3 0.06 -0.03 -0.10 -0.04 2.56 2.46 1xn0A1 MET 431 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.10 1xn0A1 ASP 433 HA -0.07 -0.09 0.29 -0.75 4.63 4.01 1xn0A1 ASP 433 HB2 0.02 0.09 0.00 -0.04 2.71 2.79 1xn0A1 ASP 433 HB3 0.02 0.05 0.16 -0.04 2.70 2.88 1xn0A1 LYS 434 H -0.50 0.14 0.16 -0.55 8.42 7.66 1xn0A1 LYS 434 HA -1.56 0.16 0.41 -0.75 4.32 2.58 1xn0A1 LYS 434 HB2 -0.85 0.02 0.13 -0.04 1.87 1.13 1xn0A1 LYS 434 HB3 -1.25 -0.00 0.16 -0.04 1.79 0.66 1xn0A1 LYS 434 HG2 -0.72 -0.07 0.08 -0.04 1.46 0.72 1xn0A1 LYS 434 HG3 -0.85 0.03 -0.19 -0.04 1.46 0.42 1xn0A1 LYS 434 HD2 -0.25 0.00 -0.00 -0.04 1.69 1.40 1xn0A1 LYS 434 HD3 -0.24 0.02 0.02 -0.04 1.68 1.44 1xn0A1 LYS 434 HE2 -0.30 -0.01 0.00 -0.04 2.99 2.64 1xn0A1 LYS 434 HE3 -0.20 0.00 -0.02 -0.04 2.99 2.73 1xn0A1 HIS 435 H -0.28 0.02 -0.33 -0.55 8.41 7.28 1xn0A1 HIS 435 HA -0.10 0.14 0.52 -0.75 4.63 4.44 1xn0A1 HIS 435 HB2 -0.06 -0.01 0.02 -0.04 3.26 3.17 1xn0A1 HIS 435 HB3 -0.05 0.03 0.07 -0.04 3.20 3.21 1xn0A1 HIS 435 HD2 -0.05 0.01 0.00 -0.04 6.97 6.89 1xn0A1 HIS 435 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.65 1xn0A1 THR 436 H -0.04 0.17 -0.24 -0.55 8.28 7.62 1xn0A1 THR 436 HA 0.03 0.16 0.82 -0.75 4.39 4.65 1xn0A1 THR 436 HB 0.03 0.11 -0.03 -0.04 4.32 4.39 1xn0A1 THR 436 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 1xn0A1 ALA 437 H 0.01 0.48 0.13 -0.55 8.40 8.46 1xn0A1 ALA 437 HA 0.08 -0.04 0.44 -0.75 4.34 4.06 1xn0A1 ALA 437 HB3 0.21 0.09 -0.01 -0.04 1.41 1.66 1xn0A1 SER 438 H 0.08 0.12 0.18 -0.55 8.46 8.30 1xn0A1 SER 438 HA 0.08 0.17 0.70 -0.75 4.49 4.69 1xn0A1 SER 438 HB2 0.05 0.16 0.14 -0.04 3.95 4.26 1xn0A1 SER 438 HB3 0.06 -0.01 0.20 -0.04 3.93 4.14 1xn0A1 VAL 439 H 0.10 0.25 0.16 -0.55 8.24 8.20 1xn0A1 VAL 439 HA 0.02 0.12 0.38 -0.75 4.13 3.90 1xn0A1 VAL 439 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 1xn0A1 VAL 439 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 1xn0A1 VAL 439 HG23 0.07 0.04 0.04 -0.04 0.95 1.06 1xn0A1 GLU 440 H 0.07 0.10 -0.12 -0.55 8.60 8.11 1xn0A1 GLU 440 HA 0.16 0.08 0.33 -0.75 4.29 4.10 1xn0A1 GLU 440 HB2 0.05 -0.06 0.04 -0.04 2.09 2.08 1xn0A1 GLU 440 HB3 0.10 0.25 -0.06 -0.04 1.99 2.24 1xn0A1 GLU 440 HG2 -0.02 0.18 -0.10 -0.04 2.34 2.35 1xn0A1 GLU 440 HG3 0.21 -0.02 -0.01 -0.04 2.34 2.48 1xn0A1 LYS 441 H 0.05 0.09 -0.11 -0.55 8.42 7.90 1xn0A1 LYS 441 HA 0.07 0.09 0.44 -0.75 4.32 4.17 1xn0A1 LYS 441 HB2 0.05 0.03 0.08 -0.04 1.87 1.99 1xn0A1 LYS 441 HB3 0.06 0.02 -0.00 -0.04 1.79 1.83 1xn0A1 LYS 441 HG2 0.05 0.05 0.05 -0.04 1.46 1.56 1xn0A1 LYS 441 HG3 0.04 -0.05 0.07 -0.04 1.46 1.48 1xn0A1 LYS 441 HD2 0.04 -0.00 0.05 -0.04 1.69 1.74 1xn0A1 LYS 441 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1xn0A1 LYS 441 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1xn0A1 LYS 441 HE3 0.03 0.00 0.02 -0.04 2.99 2.99 1xn0A1 SER 442 H 0.04 0.40 -0.41 -0.55 8.46 7.94 1xn0A1 SER 442 HA 0.07 0.01 0.40 -0.75 4.49 4.21 1xn0A1 SER 442 HB2 -0.01 0.15 0.10 -0.04 3.95 4.15 1xn0A1 SER 442 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 1xn0A1 GLN 443 H -0.05 0.39 -0.23 -0.55 8.47 8.04 1xn0A1 GLN 443 HA 0.11 0.04 0.48 -0.75 4.36 4.23 1xn0A1 GLN 443 HB2 -0.54 0.11 0.16 -0.04 2.15 1.84 1xn0A1 GLN 443 HB3 -0.26 -0.02 -0.01 -0.04 2.02 1.68 1xn0A1 GLN 443 HG2 -0.33 0.13 0.04 -0.04 2.40 2.20 1xn0A1 GLN 443 HG3 -0.90 -0.03 -0.01 -0.04 2.39 1.42 1xn0A1 GLN 443 HE21 -0.19 -0.02 -0.04 -0.04 6.97 6.69 1xn0A1 GLN 443 HE22 -0.18 0.04 -0.04 -0.04 7.69 7.47 1xn0A1 VAL 444 H 0.07 0.52 -0.06 -0.55 8.24 8.22 1xn0A1 VAL 444 HA 0.14 0.04 0.46 -0.75 4.13 4.01 1xn0A1 VAL 444 HB 0.10 0.07 0.15 -0.04 2.12 2.40 1xn0A1 VAL 444 HG13 0.09 -0.01 -0.06 -0.04 0.97 0.96 1xn0A1 VAL 444 HG23 0.14 0.07 -0.02 -0.04 0.95 1.10 1xn0A1 GLY 445 H 0.15 0.58 -0.19 -0.55 8.43 8.42 1xn0A1 GLY 445 HA2 0.36 0.01 0.41 -0.51 4.01 4.28 1xn0A1 GLY 445 HA3 0.21 0.08 0.29 -0.51 4.01 4.08 1xn0A1 PHE 446 H 0.29 0.54 -0.17 -0.55 8.34 8.45 1xn0A1 PHE 446 HA 0.10 -0.02 0.38 -0.75 4.62 4.33 1xn0A1 PHE 446 HB2 0.04 0.10 0.17 -0.04 3.15 3.42 1xn0A1 PHE 446 HB3 0.05 0.12 0.23 -0.04 3.06 3.41 1xn0A1 PHE 446 HD2 0.03 0.00 0.03 -0.04 7.28 7.30 1xn0A1 PHE 446 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.30 1xn0A1 PHE 446 HZ -0.03 0.04 0.01 -0.04 7.32 7.29 1xn0A1 ILE 447 H 0.15 0.63 -0.17 -0.55 8.25 8.32 1xn0A1 ILE 447 HA -0.12 -0.08 0.63 -0.75 4.18 3.86 1xn0A1 ILE 447 HB 0.09 0.12 0.20 -0.04 1.89 2.25 1xn0A1 ILE 447 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.39 1xn0A1 ILE 447 HG13 0.14 0.18 0.08 -0.04 1.21 1.58 1xn0A1 ILE 447 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1xn0A1 ILE 447 HD13 0.24 0.00 -0.04 -0.04 0.88 1.04 1xn0A1 ASP 448 H 0.08 0.72 0.06 -0.55 8.40 8.70 1xn0A1 ASP 448 HA -0.06 -0.00 0.34 -0.75 4.63 4.16 1xn0A1 ASP 448 HB2 -0.07 0.04 0.17 -0.04 2.71 2.82 1xn0A1 ASP 448 HB3 -0.46 -0.03 0.02 -0.04 2.70 2.18 1xn0A1 TYR 449 H 0.22 0.58 -0.12 -0.55 8.29 8.42 1xn0A1 TYR 449 HA 0.09 0.17 0.72 -0.75 4.56 4.78 1xn0A1 TYR 449 HB2 0.10 0.10 0.06 -0.04 3.06 3.28 1xn0A1 TYR 449 HB3 0.09 -0.06 0.08 -0.04 2.98 3.05 1xn0A1 TYR 449 HD2 0.08 0.11 0.09 -0.04 7.15 7.38 1xn0A1 TYR 449 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.83 1xn0A1 ILE 450 H 0.05 0.24 -0.16 -0.55 8.25 7.83 1xn0A1 ILE 450 HA 0.13 0.17 1.03 -0.75 4.18 4.76 1xn0A1 ILE 450 HB 0.02 0.07 0.12 -0.04 1.89 2.06 1xn0A1 ILE 450 HG12 -0.21 -0.06 -0.01 -0.04 1.49 1.17 1xn0A1 ILE 450 HG13 0.06 0.14 -0.00 -0.04 1.21 1.37 1xn0A1 ILE 450 HG23 -0.28 -0.02 -0.09 -0.04 0.93 0.50 1xn0A1 ILE 450 HD13 0.17 -0.03 -0.14 -0.04 0.88 0.83 1xn0A1 VAL 451 H -0.28 0.53 0.34 -0.55 8.24 8.28 1xn0A1 VAL 451 HA -0.03 0.08 0.46 -0.75 4.13 3.89 1xn0A1 VAL 451 HB -0.19 -0.05 0.23 -0.04 2.12 2.07 1xn0A1 VAL 451 HG13 0.08 0.02 -0.04 -0.04 0.97 0.99 1xn0A1 VAL 451 HG23 -0.97 0.03 0.03 -0.04 0.95 0.00 1xn0A1 HIS 452 H 0.10 0.65 0.17 -0.55 8.41 8.79 1xn0A1 HIS 452 HA 0.12 -0.04 0.35 -0.75 4.63 4.31 1xn0A1 HIS 452 HB2 0.02 -0.07 0.02 -0.04 3.26 3.19 1xn0A1 HIS 452 HB3 0.00 0.21 0.08 -0.04 3.20 3.45 1xn0A1 HIS 452 HD2 0.00 0.08 -0.12 -0.04 6.97 6.88 1xn0A1 HIS 452 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 1xn0A1 PRO 453 HA -0.08 0.01 0.41 -0.51 4.44 4.27 1xn0A1 PRO 453 HB2 0.10 0.10 -0.11 -0.04 2.28 2.34 1xn0A1 PRO 453 HB3 0.05 -0.02 0.00 -0.04 2.02 2.01 1xn0A1 PRO 453 HG2 0.09 0.12 -0.27 -0.04 2.03 1.93 1xn0A1 PRO 453 HG3 0.06 0.02 0.02 -0.04 2.03 2.09 1xn0A1 PRO 453 HD2 0.09 -0.06 -0.62 -0.04 3.68 3.04 1xn0A1 PRO 453 HD3 0.16 0.22 -0.02 -0.04 3.65 3.96 1xn0A1 LEU 454 H 0.06 0.43 -0.43 -0.55 8.37 7.88 1xn0A1 LEU 454 HA -0.02 0.02 0.48 -0.75 4.35 4.08 1xn0A1 LEU 454 HB2 0.12 0.05 0.11 -0.04 1.64 1.87 1xn0A1 LEU 454 HB3 -0.08 0.17 0.20 -0.04 1.64 1.89 1xn0A1 LEU 454 HG -0.57 -0.04 -0.27 -0.04 1.64 0.71 1xn0A1 LEU 454 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.81 1xn0A1 LEU 454 HD23 -0.46 0.00 -0.11 -0.04 0.89 0.28 1xn0A1 TRP 455 H 0.20 0.65 0.10 -0.55 7.97 8.37 1xn0A1 TRP 455 HA 0.09 0.02 0.51 -0.75 4.62 4.48 1xn0A1 TRP 455 HB2 -0.03 0.10 0.10 -0.04 3.23 3.36 1xn0A1 TRP 455 HB3 0.01 -0.07 -0.02 -0.04 3.23 3.11 1xn0A1 TRP 455 HD1 -0.09 0.13 0.05 -0.04 7.22 7.28 1xn0A1 TRP 455 HE1 -0.10 0.36 -0.03 -0.04 10.20 10.39 1xn0A1 TRP 455 HE3 0.05 -0.09 -0.00 -0.04 7.59 7.51 1xn0A1 TRP 455 HZ2 0.02 0.21 -0.23 -0.04 7.44 7.40 1xn0A1 TRP 455 HZ3 -0.35 -0.03 -0.06 -0.04 7.13 6.65 1xn0A1 TRP 455 HH2 -0.14 0.01 -0.14 -0.04 7.19 6.88 1xn0A1 GLU 456 H -0.04 0.70 -0.14 -0.55 8.60 8.58 1xn0A1 GLU 456 HA 0.00 -0.01 0.43 -0.75 4.29 3.96 1xn0A1 GLU 456 HB2 -0.57 0.12 0.06 -0.04 2.09 1.66 1xn0A1 GLU 456 HB3 -0.16 0.11 0.04 -0.04 1.99 1.94 1xn0A1 GLU 456 HG2 -0.04 -0.03 -0.06 -0.04 2.34 2.17 1xn0A1 GLU 456 HG3 -0.06 -0.04 0.00 -0.04 2.34 2.19 1xn0A1 THR 457 H -0.00 0.35 -0.40 -0.55 8.28 7.68 1xn0A1 THR 457 HA -0.02 0.04 0.42 -0.75 4.39 4.07 1xn0A1 THR 457 HB 0.00 0.18 0.14 -0.04 4.32 4.60 1xn0A1 THR 457 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.02 1xn0A1 TRP 458 H 0.14 0.44 -0.06 -0.55 7.97 7.95 1xn0A1 TRP 458 HA -0.11 0.04 0.42 -0.75 4.62 4.22 1xn0A1 TRP 458 HB2 -0.35 0.06 0.07 -0.04 3.23 2.96 1xn0A1 TRP 458 HB3 -0.22 0.00 0.15 -0.04 3.23 3.13 1xn0A1 TRP 458 HD1 0.15 -0.02 -0.20 -0.04 7.22 7.11 1xn0A1 TRP 458 HE1 0.01 -0.02 -0.08 -0.04 10.20 10.07 1xn0A1 TRP 458 HE3 -0.17 0.01 -0.08 -0.04 7.59 7.31 1xn0A1 TRP 458 HZ2 -0.00 0.07 -0.03 -0.04 7.44 7.43 1xn0A1 TRP 458 HZ3 -0.05 0.06 -0.07 -0.04 7.13 7.03 1xn0A1 TRP 458 HH2 0.02 0.01 -0.08 -0.04 7.19 7.10 1xn0A1 ALA 459 H 0.21 0.75 -0.20 -0.55 8.40 8.61 1xn0A1 ALA 459 HA 0.02 -0.12 0.25 -0.75 4.34 3.74 1xn0A1 ALA 459 HB3 0.09 0.04 -0.00 -0.04 1.41 1.49 1xn0A1 ASP 460 H -0.05 0.35 -0.46 -0.55 8.40 7.69 1xn0A1 ASP 460 HA -0.06 -0.02 0.44 -0.75 4.63 4.23 1xn0A1 ASP 460 HB2 -0.06 0.16 0.19 -0.04 2.71 2.96 1xn0A1 ASP 460 HB3 -0.08 -0.00 -0.10 -0.04 2.70 2.48 1xn0A1 LEU 461 H -0.24 0.43 -0.15 -0.55 8.37 7.87 1xn0A1 LEU 461 HA -0.20 0.04 0.41 -0.75 4.35 3.84 1xn0A1 LEU 461 HB2 -0.29 0.03 0.13 -0.04 1.64 1.46 1xn0A1 LEU 461 HB3 -0.72 0.13 0.14 -0.04 1.64 1.16 1xn0A1 LEU 461 HG -0.41 -0.02 -0.12 -0.04 1.64 1.05 1xn0A1 LEU 461 HD13 -0.17 -0.01 -0.00 -0.04 0.93 0.71 1xn0A1 LEU 461 HD23 -0.46 -0.02 -0.04 -0.04 0.89 0.33 1xn0A1 VAL 462 H -0.36 0.28 -0.37 -0.55 8.24 7.24 1xn0A1 VAL 462 HA -0.22 0.26 0.91 -0.75 4.13 4.32 1xn0A1 VAL 462 HB -0.18 -0.15 0.16 -0.04 2.12 1.91 1xn0A1 VAL 462 HG13 -0.62 0.02 -0.19 -0.04 0.97 0.13 1xn0A1 VAL 462 HG23 -0.32 0.03 -0.10 -0.04 0.95 0.52 1xn0A1 GLN 463 H -0.13 0.35 -0.21 -0.55 8.47 7.94 1xn0A1 GLN 463 HA -0.06 -0.24 0.36 -0.75 4.36 3.67 1xn0A1 GLN 463 HB2 -0.04 -0.11 0.11 -0.04 2.15 2.07 1xn0A1 GLN 463 HB3 -0.06 0.24 0.18 -0.04 2.02 2.34 1xn0A1 GLN 463 HG2 -0.06 0.14 0.09 -0.04 2.40 2.53 1xn0A1 GLN 463 HG3 -0.07 -0.01 0.03 -0.04 2.39 2.30 1xn0A1 GLN 463 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.83 1xn0A1 GLN 463 HE22 -0.03 0.02 0.00 -0.04 7.69 7.64 1xn0A1 PRO 464 HA -0.03 0.06 0.35 -0.51 4.44 4.31 1xn0A1 PRO 464 HB2 -0.02 -0.05 0.19 -0.04 2.28 2.37 1xn0A1 PRO 464 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1xn0A1 PRO 464 HG2 -0.02 0.01 -0.02 -0.04 2.03 1.96 1xn0A1 PRO 464 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1xn0A1 PRO 464 HD2 -0.03 0.12 0.24 -0.04 3.68 3.96 1xn0A1 PRO 464 HD3 -0.03 0.14 0.28 -0.04 3.65 3.99 1xn0A1 ASP 465 H -0.05 0.66 0.20 -0.55 8.40 8.67 1xn0A1 ASP 465 HA -0.02 0.03 0.32 -0.75 4.63 4.21 1xn0A1 ASP 465 HB2 -0.02 0.07 0.14 -0.04 2.71 2.85 1xn0A1 ASP 465 HB3 -0.00 -0.05 0.12 -0.04 2.70 2.72 1xn0A1 ALA 466 H 0.00 0.17 -0.26 -0.55 8.40 7.76 1xn0A1 ALA 466 HA -0.05 0.18 0.89 -0.75 4.34 4.61 1xn0A1 ALA 466 HB3 0.20 0.03 0.03 -0.04 1.41 1.63 1xn0A1 GLN 467 H -0.01 0.50 -0.21 -0.55 8.47 8.20 1xn0A1 GLN 467 HA 0.01 0.09 0.39 -0.75 4.36 4.09 1xn0A1 GLN 467 HB2 -0.00 0.06 0.11 -0.04 2.15 2.28 1xn0A1 GLN 467 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1xn0A1 GLN 467 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 1xn0A1 GLN 467 HG3 0.00 -0.03 -0.10 -0.04 2.39 2.22 1xn0A1 GLN 467 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1xn0A1 GLN 467 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.65 1xn0A1 ASP 468 H -0.04 0.22 -0.09 -0.55 8.40 7.95 1xn0A1 ASP 468 HA -0.02 0.08 0.49 -0.75 4.63 4.43 1xn0A1 ASP 468 HB2 -0.06 0.04 0.06 -0.04 2.71 2.71 1xn0A1 ASP 468 HB3 -0.02 0.01 0.02 -0.04 2.70 2.67 1xn0A1 ILE 469 H -0.15 0.12 -0.21 -0.55 8.25 7.46 1xn0A1 ILE 469 HA -0.18 0.13 0.46 -0.75 4.18 3.83 1xn0A1 ILE 469 HB -0.26 0.04 0.13 -0.04 1.89 1.76 1xn0A1 ILE 469 HG12 -0.99 0.09 0.06 -0.04 1.49 0.61 1xn0A1 ILE 469 HG13 -0.73 -0.08 0.06 -0.04 1.21 0.41 1xn0A1 ILE 469 HG23 -0.66 0.01 -0.15 -0.04 0.93 0.09 1xn0A1 ILE 469 HD13 -1.20 0.01 0.00 -0.04 0.88 -0.35 1xn0A1 LEU 470 H -0.05 0.38 -0.30 -0.55 8.37 7.85 1xn0A1 LEU 470 HA -0.02 0.04 0.45 -0.75 4.35 4.07 1xn0A1 LEU 470 HB2 0.04 0.14 0.12 -0.04 1.64 1.91 1xn0A1 LEU 470 HB3 0.04 0.06 -0.02 -0.04 1.64 1.68 1xn0A1 LEU 470 HG 0.17 -0.04 -0.04 -0.04 1.64 1.69 1xn0A1 LEU 470 HD13 0.14 0.00 -0.13 -0.04 0.93 0.91 1xn0A1 LEU 470 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88 1xn0A1 ASP 471 H -0.01 0.43 -0.11 -0.55 8.40 8.17 1xn0A1 ASP 471 HA 0.02 0.02 0.50 -0.75 4.63 4.41 1xn0A1 ASP 471 HB2 0.00 0.10 0.21 -0.04 2.71 2.97 1xn0A1 ASP 471 HB3 0.01 -0.06 0.00 -0.04 2.70 2.62 1xn0A1 THR 472 H -0.01 0.66 -0.08 -0.55 8.28 8.29 1xn0A1 THR 472 HA 0.02 -0.05 0.42 -0.75 4.39 4.03 1xn0A1 THR 472 HB -0.01 0.21 0.11 -0.04 4.32 4.59 1xn0A1 THR 472 HG23 0.05 -0.03 -0.26 -0.04 1.22 0.94 1xn0A1 LEU 473 H -0.05 0.43 -0.22 -0.55 8.37 7.99 1xn0A1 LEU 473 HA -0.03 0.26 0.44 -0.75 4.35 4.27 1xn0A1 LEU 473 HB2 -0.17 0.09 0.10 -0.04 1.64 1.62 1xn0A1 LEU 473 HB3 -0.01 0.13 0.19 -0.04 1.64 1.90 1xn0A1 LEU 473 HG 0.04 -0.05 -0.25 -0.04 1.64 1.34 1xn0A1 LEU 473 HD13 -0.09 -0.03 -0.12 -0.04 0.93 0.65 1xn0A1 LEU 473 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 1xn0A1 GLU 474 H 0.02 0.59 -0.10 -0.55 8.60 8.56 1xn0A1 GLU 474 HA 0.00 -0.01 0.46 -0.75 4.29 4.00 1xn0A1 GLU 474 HB2 0.02 0.09 0.15 -0.04 2.09 2.30 1xn0A1 GLU 474 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 1xn0A1 GLU 474 HG2 -0.12 -0.05 0.02 -0.04 2.34 2.14 1xn0A1 GLU 474 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1xn0A1 ASP 475 H 0.04 0.54 -0.20 -0.55 8.40 8.23 1xn0A1 ASP 475 HA 0.07 0.02 0.54 -0.75 4.63 4.51 1xn0A1 ASP 475 HB2 0.05 0.18 0.21 -0.04 2.71 3.12 1xn0A1 ASP 475 HB3 0.06 -0.10 0.01 -0.04 2.70 2.64 1xn0A1 ASN 476 H 0.11 0.73 -0.01 -0.55 8.53 8.82 1xn0A1 ASN 476 HA 0.22 -0.06 0.48 -0.75 4.76 4.65 1xn0A1 ASN 476 HB2 0.21 0.23 0.24 -0.04 2.88 3.53 1xn0A1 ASN 476 HB3 0.63 -0.12 0.07 -0.04 2.79 3.33 1xn0A1 ASN 476 HD21 0.12 0.25 -0.09 -0.04 7.03 7.27 1xn0A1 ASN 476 HD22 0.09 0.29 0.00 -0.04 7.74 8.08 1xn0A1 ARG 477 H 0.17 0.61 -0.14 -0.55 8.46 8.55 1xn0A1 ARG 477 HA 0.28 -0.03 0.40 -0.75 4.34 4.23 1xn0A1 ARG 477 HB2 0.09 0.08 0.12 -0.04 1.90 2.14 1xn0A1 ARG 477 HB3 0.07 0.15 0.15 -0.04 1.80 2.13 1xn0A1 ARG 477 HG2 0.11 -0.09 0.09 -0.04 1.67 1.74 1xn0A1 ARG 477 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 1xn0A1 ARG 477 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1xn0A1 ARG 477 HD3 0.05 0.04 -0.27 -0.04 3.22 2.99 1xn0A1 ASN 478 H 0.13 0.44 -0.25 -0.55 8.53 8.31 1xn0A1 ASN 478 HA 0.08 0.01 0.50 -0.75 4.76 4.59 1xn0A1 ASN 478 HB2 0.10 0.12 0.18 -0.04 2.88 3.24 1xn0A1 ASN 478 HB3 0.06 -0.06 0.06 -0.04 2.79 2.82 1xn0A1 ASN 478 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 1xn0A1 ASN 478 HD22 0.04 -0.04 0.01 -0.04 7.74 7.72 1xn0A1 TRP 479 H 0.31 0.45 -0.19 -0.55 7.97 7.99 1xn0A1 TRP 479 HA -0.03 0.04 0.49 -0.75 4.62 4.36 1xn0A1 TRP 479 HB2 -0.04 0.04 0.13 -0.04 3.23 3.32 1xn0A1 TRP 479 HB3 -0.09 0.11 0.17 -0.04 3.23 3.38 1xn0A1 TRP 479 HD1 -0.06 0.00 0.01 -0.04 7.22 7.13 1xn0A1 TRP 479 HE1 -0.09 -0.01 -0.03 -0.04 10.20 10.03 1xn0A1 TRP 479 HE3 -1.05 0.06 -0.18 -0.04 7.59 6.37 1xn0A1 TRP 479 HZ2 -0.15 -0.00 -0.04 -0.04 7.44 7.21 1xn0A1 TRP 479 HZ3 -1.39 -0.02 -0.06 -0.04 7.13 5.61 1xn0A1 TRP 479 HH2 -0.25 -0.01 -0.04 -0.04 7.19 6.85 1xn0A1 TYR 480 H 0.41 0.52 -0.06 -0.55 8.29 8.61 1xn0A1 TYR 480 HA -0.19 0.00 0.42 -0.75 4.56 4.04 1xn0A1 TYR 480 HB2 0.18 0.13 0.13 -0.04 3.06 3.46 1xn0A1 TYR 480 HB3 0.08 0.01 0.03 -0.04 2.98 3.05 1xn0A1 TYR 480 HD2 0.14 0.04 0.01 -0.04 7.15 7.29 1xn0A1 TYR 480 HE2 -0.57 -0.02 -0.08 -0.04 6.85 6.14 1xn0A1 GLN 481 H 0.12 0.43 -0.24 -0.55 8.47 8.24 1xn0A1 GLN 481 HA 0.03 -0.04 0.39 -0.75 4.36 3.99 1xn0A1 GLN 481 HB2 0.06 -0.00 0.13 -0.04 2.15 2.30 1xn0A1 GLN 481 HB3 0.03 0.13 0.19 -0.04 2.02 2.33 1xn0A1 GLN 481 HG2 0.02 -0.04 0.00 -0.04 2.40 2.34 1xn0A1 GLN 481 HG3 -0.01 0.05 -0.18 -0.04 2.39 2.21 1xn0A1 GLN 481 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 1xn0A1 GLN 481 HE22 0.05 0.01 0.03 -0.04 7.69 7.74 1xn0A1 SER 482 H -0.14 0.44 -0.22 -0.55 8.46 7.99 1xn0A1 SER 482 HA -0.11 0.08 0.42 -0.75 4.49 4.13 1xn0A1 SER 482 HB2 -0.13 -0.07 0.13 -0.04 3.95 3.83 1xn0A1 SER 482 HB3 -0.10 0.05 0.15 -0.04 3.93 3.98 1xn0A1 MET 483 H -0.38 0.31 -0.46 -0.55 8.47 7.40 1xn0A1 MET 483 HA -0.31 0.07 0.63 -0.75 4.52 4.16 1xn0A1 MET 483 HB2 -0.44 0.13 0.09 -0.04 2.15 1.89 1xn0A1 MET 483 HB3 -0.30 -0.12 0.09 -0.04 2.03 1.66 1xn0A1 MET 483 HG2 -1.68 0.18 -0.02 -0.04 2.63 1.06 1xn0A1 MET 483 HG3 -1.45 -0.10 -0.01 -0.04 2.56 0.96 1xn0A1 MET 483 HE3 -0.13 -0.02 0.02 -0.04 2.10 1.93 1xn0A1 ILE 484 H -0.11 0.43 -0.29 -0.55 8.25 7.73 1xn0A1 ILE 484 HA -0.03 0.03 0.77 -0.75 4.18 4.19 1xn0A1 ILE 484 HB -0.02 0.29 0.22 -0.04 1.89 2.33 1xn0A1 ILE 484 HG12 0.02 -0.21 -0.03 -0.04 1.49 1.23 1xn0A1 ILE 484 HG13 -0.00 0.23 -0.02 -0.04 1.21 1.38 1xn0A1 ILE 484 HG23 0.00 -0.06 -0.11 -0.04 0.93 0.73 1xn0A1 ILE 484 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 1xn0A1 PRO 485 HA -0.03 0.18 0.43 -0.51 4.44 4.52 1xn0A1 PRO 485 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 1xn0A1 PRO 485 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1xn0A1 PRO 485 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 1xn0A1 PRO 485 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.02 1xn0A1 PRO 485 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 1xn0A1 PRO 485 HD3 -0.03 0.32 0.23 -0.04 3.65 4.13