============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 1 0.840 -3.873 1.220 24.334 -99.200 -91.000 PHE 15 1.000 -0.804 3.258 15.145 -99.200 -91.000 TRP 22 1.040 1.012 5.376 24.056 -99.200 -91.000 TRP6 22 1.020 -0.740 6.359 25.307 -99.200 -91.000 TYR 23 0.840 6.252 3.653 20.769 -99.200 -91.000 HIS 30 0.900 -3.728 -3.846 24.076 -99.200 -91.000 TYR 35 0.840 -0.455 -11.174 16.430 -99.200 -91.000 HIS 69 0.900 23.186 -0.207 17.102 -99.200 -91.000 PHE 72 1.000 10.667 7.245 19.753 -99.200 -91.000 TYR 73 0.840 12.885 9.930 23.867 -99.200 -91.000 PHE 79 1.000 11.280 9.676 11.278 -99.200 -91.000 TYR 91 0.840 13.322 9.713 6.309 -99.200 -91.000 PHE 93 1.000 15.429 5.428 9.277 -99.200 -91.000 PHE 97 1.000 16.438 -1.343 11.089 -99.200 -91.000 PHE 103 1.000 14.898 5.602 25.569 -99.200 -91.000 PHE 112 1.000 9.526 -4.055 11.961 -99.200 -91.000 PHE 114 1.000 6.550 7.208 10.054 -99.200 -91.000 TYR 118 0.840 3.947 7.589 4.233 -99.200 -91.000 HIS 121 0.900 7.127 6.398 -2.489 -99.200 -91.000 PHE 122 1.000 10.422 4.415 6.972 -99.200 -91.000 HIS 123 0.900 12.542 2.059 -0.015 -99.200 -91.000 HIS 129 0.900 23.943 -5.249 17.289 -99.200 -91.000 TYR 138 0.840 26.200 -7.396 21.841 -99.200 -91.000 PHE 140 1.000 14.076 -5.850 19.619 -99.200 -91.000 TYR 148 0.840 4.944 -4.972 23.583 -99.200 -91.000 TYR 153 0.840 13.814 -12.094 20.684 -99.200 -91.000 PHE 156 1.000 9.411 -6.652 17.865 -99.200 -91.000 PHE 160 1.000 14.280 -7.581 14.201 -99.200 -91.000 TRP 162 1.040 10.067 -13.503 5.878 -99.200 -91.000 TRP6 162 1.020 10.583 -14.522 3.810 -99.200 -91.000 HIS 177 0.900 24.582 -2.579 9.516 -99.200 -91.000 PHE 181 1.000 29.152 -9.507 -1.425 -99.200 -91.000 TRP 211 1.040 28.100 -10.138 10.969 -99.200 -91.000 TRP6 211 1.020 28.792 -9.472 13.132 -99.200 -91.000 PHE 231 1.000 34.687 -3.676 1.760 -99.200 -91.000 PHE 239 1.000 29.805 -5.563 -5.632 -99.200 -91.000 TYR 247 0.840 27.890 6.782 -4.087 -99.200 -91.000 HIS 252 0.900 29.083 -3.898 10.644 -99.200 -91.000 TYR 259 0.840 30.776 13.184 6.366 -99.200 -91.000 HIS 263 0.900 37.693 0.987 0.015 -99.200 -91.000 PHE 271 1.000 27.079 4.837 14.235 -99.200 -91.000 TYR 276 0.840 27.088 2.771 19.891 -99.200 -91.000 TYR 286 0.840 19.542 13.904 7.735 -99.200 -91.000 HIS 288 0.900 18.538 15.372 2.061 -99.200 -91.000 PHE 298 1.000 28.525 12.350 3.072 -99.200 -91.000 HIS 299 0.900 21.562 17.252 4.385 -99.200 -91.000 PHE 301 1.000 21.341 13.016 13.161 -99.200 -91.000 HIS 306 0.900 18.886 9.378 26.546 -99.200 -91.000 TYR 314 0.840 14.800 -2.281 28.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h61A1 TYR 176 HA 0.16 -0.09 0.25 -0.75 4.56 4.12 3h61A1 TYR 176 HB2 0.20 -0.01 0.08 -0.04 3.06 3.29 3h61A1 TYR 176 HB3 0.05 0.01 0.09 -0.04 2.98 3.09 3h61A1 TYR 176 HD2 0.10 0.06 -0.04 -0.04 7.15 7.23 3h61A1 TYR 176 HE2 0.08 0.25 -0.09 -0.04 6.85 7.04 3h61A1 SER 177 H -0.18 0.09 0.08 -0.55 8.46 7.90 3h61A1 SER 177 HA -0.23 0.24 0.90 -0.75 4.49 4.65 3h61A1 SER 177 HB2 -0.06 -0.00 0.16 -0.04 3.95 4.01 3h61A1 SER 177 HB3 -0.02 0.03 -0.05 -0.04 3.93 3.86 3h61A1 GLY 178 H -2.01 -0.02 -0.11 -0.55 8.43 5.75 3h61A1 GLY 178 HA2 -2.44 0.14 0.50 -0.51 4.01 1.70 3h61A1 GLY 178 HA3 -2.07 0.01 0.31 -0.51 4.01 1.75 3h61A1 PRO 179 HA -0.28 0.06 0.37 -0.51 4.44 4.09 3h61A1 PRO 179 HB2 -0.39 -0.05 -0.07 -0.04 2.28 1.73 3h61A1 PRO 179 HB3 -0.68 0.06 -0.00 -0.04 2.02 1.36 3h61A1 PRO 179 HG2 -0.61 0.01 -0.05 -0.04 2.03 1.33 3h61A1 PRO 179 HG3 -0.56 0.11 -0.23 -0.04 2.03 1.31 3h61A1 PRO 179 HD2 -1.22 0.04 0.11 -0.04 3.68 2.57 3h61A1 PRO 179 HD3 -2.41 0.16 0.14 -0.04 3.65 1.50 3h61A1 LYS 180 H 0.07 0.23 0.18 -0.55 8.42 8.35 3h61A1 LYS 180 HA 0.12 0.06 0.80 -0.75 4.32 4.55 3h61A1 LYS 180 HB2 0.01 -0.01 0.05 -0.04 1.87 1.87 3h61A1 LYS 180 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 3h61A1 LYS 180 HG2 0.15 -0.05 -0.10 -0.04 1.46 1.41 3h61A1 LYS 180 HG3 0.04 0.22 -0.33 -0.04 1.46 1.35 3h61A1 LYS 180 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 3h61A1 LYS 180 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.56 3h61A1 LYS 180 HE2 0.14 -0.08 -0.05 -0.04 2.99 2.96 3h61A1 LYS 180 HE3 0.06 0.11 -0.10 -0.04 2.99 3.02 3h61A1 LEU 181 H -0.11 0.07 0.05 -0.55 8.37 7.84 3h61A1 LEU 181 HA -0.47 0.09 0.44 -0.75 4.35 3.66 3h61A1 LEU 181 HB2 -0.19 -0.06 -0.08 -0.04 1.64 1.27 3h61A1 LEU 181 HB3 -0.28 0.08 -0.30 -0.04 1.64 1.09 3h61A1 LEU 181 HG -0.37 -0.09 -0.06 -0.04 1.64 1.08 3h61A1 LEU 181 HD13 -0.22 0.06 -0.19 -0.04 0.93 0.54 3h61A1 LEU 181 HD23 -1.12 -0.00 -0.31 -0.04 0.89 -0.58 3h61A1 GLU 182 H -0.18 0.58 0.21 -0.55 8.60 8.67 3h61A1 GLU 182 HA -0.06 0.14 0.85 -0.75 4.29 4.46 3h61A1 GLU 182 HB2 -0.08 0.04 0.14 -0.04 2.09 2.16 3h61A1 GLU 182 HB3 -0.05 0.03 0.02 -0.04 1.99 1.95 3h61A1 GLU 182 HG2 -0.03 0.07 -0.04 -0.04 2.34 2.30 3h61A1 GLU 182 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 3h61A1 ASP 183 H -0.06 0.22 0.09 -0.55 8.40 8.10 3h61A1 ASP 183 HA -0.06 0.04 0.29 -0.75 4.63 4.15 3h61A1 ASP 183 HB2 -0.06 0.18 0.01 -0.04 2.71 2.79 3h61A1 ASP 183 HB3 -0.05 0.03 0.19 -0.04 2.70 2.83 3h61A1 GLY 184 H -0.10 0.03 -0.57 -0.55 8.43 7.25 3h61A1 GLY 184 HA2 -0.11 -0.05 0.14 -0.51 4.01 3.48 3h61A1 GLY 184 HA3 -0.09 0.13 0.30 -0.51 4.01 3.83 3h61A1 LYS 185 H -0.14 0.41 -0.49 -0.55 8.42 7.64 3h61A1 LYS 185 HA -0.18 0.22 0.99 -0.75 4.32 4.59 3h61A1 LYS 185 HB2 -0.11 0.05 -0.03 -0.04 1.87 1.74 3h61A1 LYS 185 HB3 -0.13 0.07 0.05 -0.04 1.79 1.74 3h61A1 LYS 185 HG2 -0.11 0.10 -0.27 -0.04 1.46 1.13 3h61A1 LYS 185 HG3 -0.09 0.09 -0.16 -0.04 1.46 1.25 3h61A1 LYS 185 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.53 3h61A1 LYS 185 HD3 -0.09 0.01 0.00 -0.04 1.68 1.57 3h61A1 LYS 185 HE2 -0.11 -0.02 0.05 -0.04 2.99 2.87 3h61A1 LYS 185 HE3 -0.09 -0.01 0.01 -0.04 2.99 2.85 3h61A1 VAL 186 H -0.22 0.22 0.11 -0.55 8.24 7.80 3h61A1 VAL 186 HA -0.45 -0.05 0.63 -0.75 4.13 3.51 3h61A1 VAL 186 HB -0.19 0.09 0.02 -0.04 2.12 2.00 3h61A1 VAL 186 HG13 -0.11 0.02 -0.15 -0.04 0.97 0.70 3h61A1 VAL 186 HG23 -0.30 0.00 0.00 -0.04 0.95 0.62 3h61A1 THR 187 H -0.05 0.09 0.25 -0.55 8.28 8.01 3h61A1 THR 187 HA -0.10 0.35 0.85 -0.75 4.39 4.73 3h61A1 THR 187 HB -0.03 -0.06 0.17 -0.04 4.32 4.36 3h61A1 THR 187 HG23 -0.07 0.07 -0.13 -0.04 1.22 1.05 3h61A1 ILE 188 H -0.04 0.25 0.16 -0.55 8.25 8.07 3h61A1 ILE 188 HA -0.02 0.15 0.48 -0.75 4.18 4.04 3h61A1 ILE 188 HB 0.06 0.10 0.12 -0.04 1.89 2.13 3h61A1 ILE 188 HG12 0.05 -0.05 -0.15 -0.04 1.49 1.29 3h61A1 ILE 188 HG13 0.12 0.05 0.07 -0.04 1.21 1.41 3h61A1 ILE 188 HG23 0.02 0.01 0.06 -0.04 0.93 0.97 3h61A1 ILE 188 HD13 0.09 0.03 -0.01 -0.04 0.88 0.95 3h61A1 SER 189 H 0.00 0.11 -0.08 -0.55 8.46 7.94 3h61A1 SER 189 HA -0.01 0.14 0.51 -0.75 4.49 4.37 3h61A1 SER 189 HB2 -0.01 0.07 0.06 -0.04 3.95 4.02 3h61A1 SER 189 HB3 -0.00 0.04 0.10 -0.04 3.93 4.02 3h61A1 PHE 190 H 0.09 0.04 -0.27 -0.55 8.34 7.66 3h61A1 PHE 190 HA -0.12 0.08 0.48 -0.75 4.62 4.30 3h61A1 PHE 190 HB2 -0.11 0.08 0.11 -0.04 3.15 3.20 3h61A1 PHE 190 HB3 -0.14 -0.06 0.20 -0.04 3.06 3.02 3h61A1 PHE 190 HD2 -0.16 0.13 -0.25 -0.04 7.28 6.97 3h61A1 PHE 190 HE2 -0.12 0.04 -0.34 -0.04 7.38 6.92 3h61A1 PHE 190 HZ -0.08 -0.00 -0.19 -0.04 7.32 7.01 3h61A1 MET 191 H -0.02 0.45 -0.17 -0.55 8.47 8.18 3h61A1 MET 191 HA -0.35 0.01 0.33 -0.75 4.52 3.75 3h61A1 MET 191 HB2 -0.19 0.10 0.13 -0.04 2.15 2.14 3h61A1 MET 191 HB3 -0.62 0.02 -0.02 -0.04 2.03 1.37 3h61A1 MET 191 HG2 -0.17 0.10 -0.04 -0.04 2.63 2.48 3h61A1 MET 191 HG3 -0.77 0.06 -0.14 -0.04 2.56 1.66 3h61A1 MET 191 HE3 -0.94 0.03 0.03 -0.04 2.10 1.17 3h61A1 LYS 192 H -0.08 0.50 -0.16 -0.55 8.42 8.12 3h61A1 LYS 192 HA -0.01 0.05 0.50 -0.75 4.32 4.11 3h61A1 LYS 192 HB2 -0.03 0.05 0.17 -0.04 1.87 2.02 3h61A1 LYS 192 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 3h61A1 LYS 192 HG2 0.03 0.00 0.02 -0.04 1.46 1.48 3h61A1 LYS 192 HG3 0.02 0.10 0.06 -0.04 1.46 1.60 3h61A1 LYS 192 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 3h61A1 LYS 192 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 3h61A1 LYS 192 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 3h61A1 LYS 192 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 3h61A1 GLU 193 H -0.15 0.56 -0.11 -0.55 8.60 8.35 3h61A1 GLU 193 HA -0.07 0.03 0.46 -0.75 4.29 3.96 3h61A1 GLU 193 HB2 -0.29 0.07 0.20 -0.04 2.09 2.02 3h61A1 GLU 193 HB3 -0.25 -0.05 0.01 -0.04 1.99 1.66 3h61A1 GLU 193 HG2 -0.07 -0.02 0.03 -0.04 2.34 2.23 3h61A1 GLU 193 HG3 -0.09 0.17 0.08 -0.04 2.34 2.46 3h61A1 LEU 194 H -0.49 0.72 -0.12 -0.55 8.37 7.93 3h61A1 LEU 194 HA -0.44 -0.03 0.41 -0.75 4.35 3.54 3h61A1 LEU 194 HB2 -1.01 0.02 0.04 -0.04 1.64 0.65 3h61A1 LEU 194 HB3 -0.43 0.14 0.11 -0.04 1.64 1.42 3h61A1 LEU 194 HG -0.66 -0.01 -0.23 -0.04 1.64 0.71 3h61A1 LEU 194 HD13 -0.65 -0.03 -0.04 -0.04 0.93 0.18 3h61A1 LEU 194 HD23 -0.10 -0.01 -0.15 -0.04 0.89 0.58 3h61A1 MET 195 H -0.10 0.62 -0.14 -0.55 8.47 8.30 3h61A1 MET 195 HA 0.27 -0.01 0.44 -0.75 4.52 4.48 3h61A1 MET 195 HB2 0.08 0.10 0.14 -0.04 2.15 2.44 3h61A1 MET 195 HB3 0.17 -0.03 0.02 -0.04 2.03 2.14 3h61A1 MET 195 HG2 0.31 -0.07 0.01 -0.04 2.63 2.84 3h61A1 MET 195 HG3 0.06 0.15 0.08 -0.04 2.56 2.81 3h61A1 MET 195 HE3 0.13 0.03 -0.14 -0.04 2.10 2.08 3h61A1 GLN 196 H 0.04 0.47 -0.22 -0.55 8.47 8.22 3h61A1 GLN 196 HA 0.12 0.04 0.51 -0.75 4.36 4.28 3h61A1 GLN 196 HB2 0.06 0.03 0.10 -0.04 2.15 2.31 3h61A1 GLN 196 HB3 0.09 0.10 0.15 -0.04 2.02 2.31 3h61A1 GLN 196 HG2 0.08 -0.01 -0.02 -0.04 2.40 2.40 3h61A1 GLN 196 HG3 0.11 -0.01 -0.17 -0.04 2.39 2.28 3h61A1 GLN 196 HE21 0.07 0.01 -0.01 -0.04 6.97 7.00 3h61A1 GLN 196 HE22 0.07 -0.01 -0.01 -0.04 7.69 7.69 3h61A1 TRP 197 H 0.19 0.58 -0.11 -0.55 7.97 8.08 3h61A1 TRP 197 HA -0.01 0.02 0.32 -0.75 4.62 4.19 3h61A1 TRP 197 HB2 -0.15 0.16 0.13 -0.04 3.23 3.33 3h61A1 TRP 197 HB3 -0.27 0.06 0.10 -0.04 3.23 3.08 3h61A1 TRP 197 HD1 -0.01 -0.01 -0.50 -0.04 7.22 6.67 3h61A1 TRP 197 HE1 0.19 0.43 -0.27 -0.04 10.20 10.51 3h61A1 TRP 197 HE3 -0.07 0.04 -0.03 -0.04 7.59 7.49 3h61A1 TRP 197 HZ2 -0.04 -0.02 0.00 -0.04 7.44 7.34 3h61A1 TRP 197 HZ3 -0.08 0.05 -0.09 -0.04 7.13 6.98 3h61A1 TRP 197 HH2 -0.13 -0.04 -0.17 -0.04 7.19 6.81 3h61A1 TYR 198 H 0.14 0.60 -0.19 -0.55 8.29 8.30 3h61A1 TYR 198 HA -0.10 0.12 0.47 -0.75 4.56 4.30 3h61A1 TYR 198 HB2 -0.09 0.15 0.13 -0.04 3.06 3.21 3h61A1 TYR 198 HB3 -0.92 -0.10 -0.04 -0.04 2.98 1.89 3h61A1 TYR 198 HD2 -0.11 0.15 -0.06 -0.04 7.15 7.09 3h61A1 TYR 198 HE2 0.10 -0.13 -0.01 -0.04 6.85 6.78 3h61A1 LYS 199 H 0.25 0.54 -0.17 -0.55 8.42 8.48 3h61A1 LYS 199 HA 0.21 -0.04 0.48 -0.75 4.32 4.22 3h61A1 LYS 199 HB2 0.18 0.09 0.17 -0.04 1.87 2.27 3h61A1 LYS 199 HB3 0.15 0.10 0.16 -0.04 1.79 2.16 3h61A1 LYS 199 HG2 0.22 -0.00 -0.09 -0.04 1.46 1.54 3h61A1 LYS 199 HG3 0.29 -0.05 0.07 -0.04 1.46 1.72 3h61A1 LYS 199 HD2 0.10 -0.00 -0.01 -0.04 1.69 1.74 3h61A1 LYS 199 HD3 0.10 -0.01 -0.02 -0.04 1.68 1.72 3h61A1 LYS 199 HE2 0.10 -0.01 -0.03 -0.04 2.99 3.01 3h61A1 LYS 199 HE3 0.15 -0.00 -0.01 -0.04 2.99 3.09 3h61A1 ASP 200 H 0.07 0.46 -0.39 -0.55 8.40 7.99 3h61A1 ASP 200 HA 0.04 0.07 0.52 -0.75 4.63 4.51 3h61A1 ASP 200 HB2 -0.12 0.09 0.09 -0.04 2.71 2.73 3h61A1 ASP 200 HB3 -0.12 -0.07 0.14 -0.04 2.70 2.61 3h61A1 GLN 201 H 0.06 0.41 -0.65 -0.55 8.47 7.74 3h61A1 GLN 201 HA 0.06 0.03 0.31 -0.75 4.36 4.00 3h61A1 GLN 201 HB2 0.01 0.17 -0.28 -0.04 2.15 2.01 3h61A1 GLN 201 HB3 0.04 -0.08 0.20 -0.04 2.02 2.15 3h61A1 GLN 201 HG2 0.21 -0.01 0.04 -0.04 2.40 2.60 3h61A1 GLN 201 HG3 0.13 0.10 -0.10 -0.04 2.39 2.48 3h61A1 GLN 201 HE21 0.06 -0.06 -0.01 -0.04 6.97 6.91 3h61A1 GLN 201 HE22 0.05 0.06 -0.04 -0.04 7.69 7.71 3h61A1 LYS 202 H -0.22 0.49 -0.07 -0.55 8.42 8.07 3h61A1 LYS 202 HA -0.21 0.19 0.89 -0.75 4.32 4.43 3h61A1 LYS 202 HB2 -1.94 0.01 -0.06 -0.04 1.87 -0.16 3h61A1 LYS 202 HB3 -1.11 -0.11 0.06 -0.04 1.79 0.59 3h61A1 LYS 202 HG2 -0.53 -0.02 -0.05 -0.04 1.46 0.82 3h61A1 LYS 202 HG3 -0.51 0.18 -0.30 -0.04 1.46 0.79 3h61A1 LYS 202 HD2 -1.54 -0.02 -0.02 -0.04 1.69 0.07 3h61A1 LYS 202 HD3 -1.99 -0.08 -0.03 -0.04 1.68 -0.46 3h61A1 LYS 202 HE2 -0.36 -0.02 -0.02 -0.04 2.99 2.54 3h61A1 LYS 202 HE3 -0.34 0.11 -0.02 -0.04 2.99 2.70 3h61A1 LYS 203 H 0.13 0.16 0.11 -0.55 8.42 8.28 3h61A1 LYS 203 HA 0.32 0.12 0.69 -0.75 4.32 4.69 3h61A1 LYS 203 HB2 0.04 0.05 -0.01 -0.04 1.87 1.92 3h61A1 LYS 203 HB3 0.18 -0.04 0.05 -0.04 1.79 1.95 3h61A1 LYS 203 HG2 0.11 0.15 -0.21 -0.04 1.46 1.47 3h61A1 LYS 203 HG3 -0.03 -0.10 0.00 -0.04 1.46 1.30 3h61A1 LYS 203 HD2 -0.74 0.07 0.00 -0.04 1.69 0.98 3h61A1 LYS 203 HD3 -0.22 -0.02 0.03 -0.04 1.68 1.43 3h61A1 LYS 203 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.90 3h61A1 LYS 203 HE3 -0.04 -0.13 0.00 -0.04 2.99 2.78 3h61A1 LEU 204 H 0.60 0.12 0.08 -0.55 8.37 8.63 3h61A1 LEU 204 HA 0.36 0.08 0.55 -0.75 4.35 4.58 3h61A1 LEU 204 HB2 0.27 0.04 0.04 -0.04 1.64 1.95 3h61A1 LEU 204 HB3 0.44 -0.04 0.01 -0.04 1.64 2.02 3h61A1 LEU 204 HG 0.22 0.05 -0.21 -0.04 1.64 1.66 3h61A1 LEU 204 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.00 3h61A1 LEU 204 HD23 0.25 -0.01 -0.19 -0.04 0.89 0.90 3h61A1 HIS 205 H 0.17 0.18 0.15 -0.55 8.41 8.37 3h61A1 HIS 205 HA -0.07 0.14 0.33 -0.75 4.63 4.28 3h61A1 HIS 205 HB2 -1.68 0.14 0.14 -0.04 3.26 1.82 3h61A1 HIS 205 HB3 -0.39 -0.12 0.11 -0.04 3.20 2.76 3h61A1 HIS 205 HD2 -0.60 0.10 0.05 -0.04 6.97 6.47 3h61A1 HIS 205 HE1 -0.08 0.06 0.02 -0.04 7.75 7.71 3h61A1 ARG 206 H -0.35 0.23 0.20 -0.55 8.46 7.99 3h61A1 ARG 206 HA -0.05 0.09 0.30 -0.75 4.34 3.93 3h61A1 ARG 206 HB2 -0.05 -0.03 0.08 -0.04 1.90 1.87 3h61A1 ARG 206 HB3 0.11 0.13 0.16 -0.04 1.80 2.16 3h61A1 ARG 206 HG2 -0.31 -0.08 0.11 -0.04 1.67 1.34 3h61A1 ARG 206 HG3 -0.02 0.01 -0.16 -0.04 1.67 1.46 3h61A1 ARG 206 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 3h61A1 ARG 206 HD3 -0.03 0.07 0.04 -0.04 3.22 3.27 3h61A1 LYS 207 H 0.67 0.11 -0.23 -0.55 8.42 8.41 3h61A1 LYS 207 HA 0.06 0.11 0.56 -0.75 4.32 4.29 3h61A1 LYS 207 HB2 -0.02 0.01 0.03 -0.04 1.87 1.84 3h61A1 LYS 207 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 3h61A1 LYS 207 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 3h61A1 LYS 207 HG3 0.18 -0.07 0.01 -0.04 1.46 1.54 3h61A1 LYS 207 HD2 -0.05 0.02 0.00 -0.04 1.69 1.62 3h61A1 LYS 207 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 3h61A1 LYS 207 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 3h61A1 LYS 207 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 3h61A1 CYS 208 H 0.10 0.19 -0.21 -0.55 8.50 8.03 3h61A1 CYS 208 HA -0.02 0.07 0.54 -0.75 4.58 4.42 3h61A1 CYS 208 HB2 0.13 0.12 0.05 -0.04 2.97 3.23 3h61A1 CYS 208 HB3 0.11 -0.01 -0.08 -0.04 2.97 2.96 3h61A1 ALA 209 H 0.06 0.49 -0.19 -0.55 8.40 8.22 3h61A1 ALA 209 HA 0.05 0.04 0.33 -0.75 4.34 4.01 3h61A1 ALA 209 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.26 3h61A1 TYR 210 H 0.04 0.61 -0.15 -0.55 8.29 8.24 3h61A1 TYR 210 HA -0.18 -0.00 0.41 -0.75 4.56 4.03 3h61A1 TYR 210 HB2 -0.12 -0.01 0.11 -0.04 3.06 2.99 3h61A1 TYR 210 HB3 -0.08 0.09 0.16 -0.04 2.98 3.11 3h61A1 TYR 210 HD2 -0.09 0.01 -0.07 -0.04 7.15 6.95 3h61A1 TYR 210 HE2 -0.07 0.01 -0.05 -0.04 6.85 6.71 3h61A1 GLN 211 H 0.03 0.45 -0.29 -0.55 8.47 8.11 3h61A1 GLN 211 HA -0.19 0.01 0.39 -0.75 4.36 3.82 3h61A1 GLN 211 HB2 -0.08 0.07 0.14 -0.04 2.15 2.23 3h61A1 GLN 211 HB3 -0.11 0.03 0.02 -0.04 2.02 1.92 3h61A1 GLN 211 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 3h61A1 GLN 211 HG3 0.07 0.27 0.15 -0.04 2.39 2.83 3h61A1 GLN 211 HE21 -0.05 -0.06 -0.06 -0.04 6.97 6.76 3h61A1 GLN 211 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.61 3h61A1 ILE 212 H -0.10 0.51 -0.20 -0.55 8.25 7.90 3h61A1 ILE 212 HA -0.13 0.03 0.40 -0.75 4.18 3.73 3h61A1 ILE 212 HB -0.00 0.10 0.13 -0.04 1.89 2.08 3h61A1 ILE 212 HG12 -0.09 -0.03 -0.04 -0.04 1.49 1.30 3h61A1 ILE 212 HG13 -0.10 0.07 -0.01 -0.04 1.21 1.13 3h61A1 ILE 212 HG23 0.08 0.00 -0.22 -0.04 0.93 0.76 3h61A1 ILE 212 HD13 0.16 -0.02 -0.11 -0.04 0.88 0.87 3h61A1 LEU 213 H -0.20 0.57 -0.15 -0.55 8.37 8.03 3h61A1 LEU 213 HA -0.28 0.01 0.31 -0.75 4.35 3.64 3h61A1 LEU 213 HB2 -0.36 0.07 0.13 -0.04 1.64 1.44 3h61A1 LEU 213 HB3 -0.34 -0.02 -0.06 -0.04 1.64 1.17 3h61A1 LEU 213 HG -0.28 0.15 -0.00 -0.04 1.64 1.46 3h61A1 LEU 213 HD13 -1.00 -0.04 -0.12 -0.04 0.93 -0.27 3h61A1 LEU 213 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 3h61A1 VAL 214 H -0.43 0.60 -0.07 -0.55 8.24 7.79 3h61A1 VAL 214 HA -0.27 0.04 0.40 -0.75 4.13 3.54 3h61A1 VAL 214 HB -0.26 -0.02 0.04 -0.04 2.12 1.84 3h61A1 VAL 214 HG13 -0.77 0.02 0.01 -0.04 0.97 0.19 3h61A1 VAL 214 HG23 -0.34 0.04 0.06 -0.04 0.95 0.67 3h61A1 GLN 215 H -0.23 0.55 -0.12 -0.55 8.47 8.13 3h61A1 GLN 215 HA -0.16 0.03 0.56 -0.75 4.36 4.03 3h61A1 GLN 215 HB2 -0.16 0.10 0.21 -0.04 2.15 2.26 3h61A1 GLN 215 HB3 -0.14 -0.03 0.05 -0.04 2.02 1.86 3h61A1 GLN 215 HG2 -0.13 -0.05 0.07 -0.04 2.40 2.25 3h61A1 GLN 215 HG3 -0.16 0.06 0.13 -0.04 2.39 2.38 3h61A1 GLN 215 HE21 -0.14 0.51 0.18 -0.04 6.97 7.47 3h61A1 GLN 215 HE22 -0.13 -0.11 0.05 -0.04 7.69 7.45 3h61A1 VAL 216 H -0.23 0.65 -0.07 -0.55 8.24 8.05 3h61A1 VAL 216 HA -0.17 0.05 0.49 -0.75 4.13 3.75 3h61A1 VAL 216 HB -0.26 0.07 0.10 -0.04 2.12 1.99 3h61A1 VAL 216 HG13 -0.90 -0.00 -0.05 -0.04 0.97 -0.03 3h61A1 VAL 216 HG23 -0.19 -0.02 0.03 -0.04 0.95 0.74 3h61A1 LYS 217 H -0.23 0.51 -0.20 -0.55 8.42 7.94 3h61A1 LYS 217 HA -0.10 0.05 0.44 -0.75 4.32 3.96 3h61A1 LYS 217 HB2 -0.12 0.01 0.10 -0.04 1.87 1.82 3h61A1 LYS 217 HB3 -0.15 0.09 0.11 -0.04 1.79 1.79 3h61A1 LYS 217 HG2 -0.18 0.00 -0.16 -0.04 1.46 1.09 3h61A1 LYS 217 HG3 0.18 0.03 -0.03 -0.04 1.46 1.60 3h61A1 LYS 217 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.52 3h61A1 LYS 217 HD3 0.12 -0.00 -0.08 -0.04 1.68 1.67 3h61A1 LYS 217 HE2 0.07 -0.01 -0.23 -0.04 2.99 2.78 3h61A1 LYS 217 HE3 -0.07 0.02 -0.08 -0.04 2.99 2.82 3h61A1 GLU 218 H -0.18 0.39 -0.22 -0.55 8.60 8.05 3h61A1 GLU 218 HA -0.26 0.02 0.48 -0.75 4.29 3.78 3h61A1 GLU 218 HB2 -0.16 -0.05 0.12 -0.04 2.09 1.97 3h61A1 GLU 218 HB3 -0.15 0.13 0.21 -0.04 1.99 2.15 3h61A1 GLU 218 HG2 -0.11 -0.04 -0.00 -0.04 2.34 2.14 3h61A1 GLU 218 HG3 -0.13 0.04 -0.23 -0.04 2.34 1.97 3h61A1 VAL 219 H -0.14 0.43 -0.11 -0.55 8.24 7.86 3h61A1 VAL 219 HA -0.09 -0.00 0.38 -0.75 4.13 3.66 3h61A1 VAL 219 HB -0.08 0.04 0.18 -0.04 2.12 2.21 3h61A1 VAL 219 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 3h61A1 VAL 219 HG23 -0.08 0.02 0.05 -0.04 0.95 0.90 3h61A1 LEU 220 H -0.10 0.63 -0.07 -0.55 8.37 8.29 3h61A1 LEU 220 HA 0.03 0.01 0.37 -0.75 4.35 4.01 3h61A1 LEU 220 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 3h61A1 LEU 220 HB3 0.20 0.18 -0.12 -0.04 1.64 1.86 3h61A1 LEU 220 HG -0.03 0.11 0.07 -0.04 1.64 1.75 3h61A1 LEU 220 HD13 0.09 -0.05 -0.14 -0.04 0.93 0.79 3h61A1 LEU 220 HD23 0.13 -0.01 0.02 -0.04 0.89 0.98 3h61A1 SER 221 H -0.37 0.46 -0.26 -0.55 8.46 7.75 3h61A1 SER 221 HA -0.84 0.08 0.38 -0.75 4.49 3.35 3h61A1 SER 221 HB2 -2.12 -0.12 0.13 -0.04 3.95 1.80 3h61A1 SER 221 HB3 -1.66 0.04 0.14 -0.04 3.93 2.40 3h61A1 LYS 222 H -0.20 0.36 -0.44 -0.55 8.42 7.59 3h61A1 LYS 222 HA -0.14 0.07 0.79 -0.75 4.32 4.29 3h61A1 LYS 222 HB2 -0.08 0.12 0.09 -0.04 1.87 1.96 3h61A1 LYS 222 HB3 -0.07 -0.13 0.14 -0.04 1.79 1.70 3h61A1 LYS 222 HG2 -0.17 0.34 0.07 -0.04 1.46 1.67 3h61A1 LYS 222 HG3 -0.10 -0.12 0.03 -0.04 1.46 1.23 3h61A1 LYS 222 HD2 -0.11 -0.04 0.04 -0.04 1.69 1.54 3h61A1 LYS 222 HD3 -0.21 0.04 -0.18 -0.04 1.68 1.28 3h61A1 LYS 222 HE2 -0.14 0.00 -0.01 -0.04 2.99 2.80 3h61A1 LYS 222 HE3 -0.09 -0.05 0.00 -0.04 2.99 2.81 3h61A1 LEU 223 H -0.01 0.47 -0.17 -0.55 8.37 8.12 3h61A1 LEU 223 HA 0.03 -0.04 0.55 -0.75 4.35 4.14 3h61A1 LEU 223 HB2 0.11 0.20 0.13 -0.04 1.64 2.03 3h61A1 LEU 223 HB3 0.08 -0.06 0.11 -0.04 1.64 1.73 3h61A1 LEU 223 HG 0.03 0.16 0.14 -0.04 1.64 1.93 3h61A1 LEU 223 HD13 0.11 -0.02 0.08 -0.04 0.93 1.06 3h61A1 LEU 223 HD23 0.05 -0.04 -0.01 -0.04 0.89 0.85 3h61A1 SER 224 H 0.05 0.02 0.18 -0.55 8.46 8.17 3h61A1 SER 224 HA 0.08 0.11 0.63 -0.75 4.49 4.56 3h61A1 SER 224 HB2 0.04 -0.02 0.18 -0.04 3.95 4.12 3h61A1 SER 224 HB3 0.05 0.07 0.09 -0.04 3.93 4.10 3h61A1 THR 225 H 0.09 0.25 0.25 -0.55 8.28 8.32 3h61A1 THR 225 HA 0.11 0.09 0.57 -0.75 4.39 4.40 3h61A1 THR 225 HB 0.07 0.10 0.21 -0.04 4.32 4.66 3h61A1 THR 225 HG23 0.07 -0.06 0.02 -0.04 1.22 1.21 3h61A1 LEU 226 H 0.06 0.08 -0.16 -0.55 8.37 7.81 3h61A1 LEU 226 HA 0.06 0.24 0.87 -0.75 4.35 4.76 3h61A1 LEU 226 HB2 0.06 -0.04 -0.16 -0.04 1.64 1.46 3h61A1 LEU 226 HB3 0.04 -0.06 0.07 -0.04 1.64 1.66 3h61A1 LEU 226 HG 0.03 0.04 -0.49 -0.04 1.64 1.17 3h61A1 LEU 226 HD13 0.05 0.02 -0.28 -0.04 0.93 0.68 3h61A1 LEU 226 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 3h61A1 VAL 227 H 0.04 0.65 0.26 -0.55 8.24 8.64 3h61A1 VAL 227 HA 0.03 0.07 0.66 -0.75 4.13 4.13 3h61A1 VAL 227 HB -0.01 -0.04 0.18 -0.04 2.12 2.21 3h61A1 VAL 227 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 3h61A1 VAL 227 HG23 0.09 0.03 0.02 -0.04 0.95 1.05 3h61A1 GLU 228 H -0.00 0.21 0.21 -0.55 8.60 8.48 3h61A1 GLU 228 HA -0.03 0.20 1.03 -0.75 4.29 4.74 3h61A1 GLU 228 HB2 -0.00 -0.00 0.15 -0.04 2.09 2.20 3h61A1 GLU 228 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 3h61A1 GLU 228 HG2 -0.00 -0.01 -0.13 -0.04 2.34 2.16 3h61A1 GLU 228 HG3 0.01 0.11 -0.36 -0.04 2.34 2.05 3h61A1 THR 229 H -0.05 0.68 0.34 -0.55 8.28 8.70 3h61A1 THR 229 HA -0.04 0.19 0.94 -0.75 4.39 4.72 3h61A1 THR 229 HB -0.11 -0.05 -0.03 -0.04 4.32 4.09 3h61A1 THR 229 HG23 -0.06 0.01 -0.21 -0.04 1.22 0.92 3h61A1 THR 230 H -0.01 0.26 0.18 -0.55 8.28 8.16 3h61A1 THR 230 HA -0.01 0.04 0.99 -0.75 4.39 4.65 3h61A1 THR 230 HB 0.00 0.01 0.11 -0.04 4.32 4.40 3h61A1 THR 230 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 3h61A1 LEU 231 H -0.01 0.19 0.11 -0.55 8.37 8.11 3h61A1 LEU 231 HA 0.01 0.16 0.80 -0.75 4.35 4.56 3h61A1 LEU 231 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.52 3h61A1 LEU 231 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.56 3h61A1 LEU 231 HG -0.01 0.04 -0.36 -0.04 1.64 1.27 3h61A1 LEU 231 HD13 0.01 0.03 -0.23 -0.04 0.93 0.70 3h61A1 LEU 231 HD23 -0.02 -0.01 -0.41 -0.04 0.89 0.41 3h61A1 LYS 232 H 0.01 0.16 0.10 -0.55 8.42 8.14 3h61A1 LYS 232 HA 0.00 0.15 0.53 -0.75 4.32 4.26 3h61A1 LYS 232 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 3h61A1 LYS 232 HB3 0.00 -0.10 0.13 -0.04 1.79 1.79 3h61A1 LYS 232 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 3h61A1 LYS 232 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 3h61A1 LYS 232 HD2 0.02 0.04 0.02 -0.04 1.69 1.72 3h61A1 LYS 232 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 3h61A1 LYS 232 HE2 0.01 -0.07 0.03 -0.04 2.99 2.91 3h61A1 LYS 232 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 3h61A1 GLU 233 H 0.00 0.15 0.14 -0.55 8.60 8.34 3h61A1 GLU 233 HA -0.00 0.10 0.01 -0.75 4.29 3.64 3h61A1 GLU 233 HB2 0.00 -0.02 0.14 -0.04 2.09 2.17 3h61A1 GLU 233 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.95 3h61A1 GLU 233 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 3h61A1 GLU 233 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 3h61A1 THR 234 H -0.00 0.00 -0.28 -0.55 8.28 7.45 3h61A1 THR 234 HA -0.01 0.20 0.69 -0.75 4.39 4.52 3h61A1 THR 234 HB -0.02 0.05 0.13 -0.04 4.32 4.44 3h61A1 THR 234 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 3h61A1 GLU 235 H -0.01 0.35 -0.34 -0.55 8.60 8.06 3h61A1 GLU 235 HA -0.03 0.20 0.75 -0.75 4.29 4.45 3h61A1 GLU 235 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 3h61A1 GLU 235 HB3 0.00 0.17 0.10 -0.04 1.99 2.22 3h61A1 GLU 235 HG2 -0.00 0.13 0.00 -0.04 2.34 2.43 3h61A1 GLU 235 HG3 -0.00 -0.20 -0.12 -0.04 2.34 1.98 3h61A1 LYS 236 H -0.06 0.27 0.25 -0.55 8.42 8.32 3h61A1 LYS 236 HA -0.07 0.18 0.96 -0.75 4.32 4.64 3h61A1 LYS 236 HB2 -0.21 0.10 0.18 -0.04 1.87 1.91 3h61A1 LYS 236 HB3 -0.12 -0.06 -0.05 -0.04 1.79 1.53 3h61A1 LYS 236 HG2 -0.13 -0.03 0.06 -0.04 1.46 1.32 3h61A1 LYS 236 HG3 -0.20 0.03 -0.18 -0.04 1.46 1.07 3h61A1 LYS 236 HD2 -0.50 0.03 -0.08 -0.04 1.69 1.09 3h61A1 LYS 236 HD3 -0.29 -0.04 -0.04 -0.04 1.68 1.27 3h61A1 LYS 236 HE2 -0.19 -0.02 -0.01 -0.04 2.99 2.72 3h61A1 LYS 236 HE3 -0.13 -0.05 0.02 -0.04 2.99 2.78 3h61A1 ILE 237 H -0.10 0.56 0.33 -0.55 8.25 8.50 3h61A1 ILE 237 HA -0.12 0.26 0.49 -0.75 4.18 4.05 3h61A1 ILE 237 HB -0.02 0.02 -0.24 -0.04 1.89 1.61 3h61A1 ILE 237 HG12 -0.03 -0.00 -0.33 -0.04 1.49 1.09 3h61A1 ILE 237 HG13 -0.01 0.09 -0.29 -0.04 1.21 0.96 3h61A1 ILE 237 HG23 -0.04 -0.03 -0.25 -0.04 0.93 0.58 3h61A1 ILE 237 HD13 0.06 -0.01 -0.25 -0.04 0.88 0.65 3h61A1 THR 238 H -0.24 0.60 0.23 -0.55 8.28 8.31 3h61A1 THR 238 HA 0.01 0.37 1.10 -0.75 4.39 5.11 3h61A1 THR 238 HB -0.89 0.01 0.14 -0.04 4.32 3.54 3h61A1 THR 238 HG23 -0.26 -0.02 -0.20 -0.04 1.22 0.70 3h61A1 VAL 239 H 0.02 0.66 0.31 -0.55 8.24 8.69 3h61A1 VAL 239 HA -0.08 0.21 1.04 -0.75 4.13 4.55 3h61A1 VAL 239 HB 0.03 -0.08 0.06 -0.04 2.12 2.09 3h61A1 VAL 239 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 3h61A1 VAL 239 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.68 3h61A1 CYS 240 H -0.22 0.78 0.39 -0.55 8.50 8.90 3h61A1 CYS 240 HA 0.05 0.14 0.95 -0.75 4.58 4.96 3h61A1 CYS 240 HB2 -0.84 -0.04 0.17 -0.04 2.97 2.22 3h61A1 CYS 240 HB3 -0.06 0.05 0.06 -0.04 2.97 2.98 3h61A1 GLY 241 H 0.08 0.16 -0.03 -0.55 8.43 8.09 3h61A1 GLY 241 HA2 0.06 0.17 0.67 -0.51 4.01 4.40 3h61A1 GLY 241 HA3 0.04 0.19 0.31 -0.51 4.01 4.04 3h61A1 ASP 242 H -0.07 0.07 0.25 -0.55 8.40 8.09 3h61A1 ASP 242 HA -0.16 0.37 0.31 -0.75 4.63 4.40 3h61A1 ASP 242 HB2 -0.58 -0.09 0.01 -0.04 2.71 2.00 3h61A1 ASP 242 HB3 -0.31 0.04 0.10 -0.04 2.70 2.49 3h61A1 THR 243 H -0.19 0.32 0.27 -0.55 8.28 8.12 3h61A1 THR 243 HA 0.00 0.27 0.76 -0.75 4.39 4.66 3h61A1 THR 243 HB 0.08 -0.14 -0.04 -0.04 4.32 4.18 3h61A1 THR 243 HG23 0.23 0.10 -0.16 -0.04 1.22 1.35 3h61A1 HIS 244 H -0.29 0.50 0.28 -0.55 8.41 8.35 3h61A1 HIS 244 HA -0.04 0.08 -0.01 -0.75 4.63 3.92 3h61A1 HIS 244 HB2 0.13 0.00 -0.39 -0.04 3.26 2.97 3h61A1 HIS 244 HB3 0.10 -0.10 0.18 -0.04 3.20 3.33 3h61A1 HIS 244 HD2 0.01 -0.03 -0.11 -0.04 6.97 6.79 3h61A1 HIS 244 HE1 -0.90 -0.08 0.02 -0.04 7.75 6.75 3h61A1 GLY 245 H 0.07 0.47 -0.14 -0.55 8.43 8.28 3h61A1 GLY 245 HA2 0.12 0.04 0.10 -0.51 4.01 3.76 3h61A1 GLY 245 HA3 0.12 -0.04 0.06 -0.51 4.01 3.64 3h61A1 GLN 246 H 0.15 0.59 -0.48 -0.55 8.47 8.19 3h61A1 GLN 246 HA 0.29 0.05 0.69 -0.75 4.36 4.64 3h61A1 GLN 246 HB2 0.15 0.15 0.21 -0.04 2.15 2.63 3h61A1 GLN 246 HB3 0.19 -0.06 0.15 -0.04 2.02 2.26 3h61A1 GLN 246 HG2 0.15 -0.09 -0.00 -0.04 2.40 2.42 3h61A1 GLN 246 HG3 0.18 0.21 -0.05 -0.04 2.39 2.68 3h61A1 GLN 246 HE21 0.18 0.33 -0.31 -0.04 6.97 7.13 3h61A1 GLN 246 HE22 0.18 -0.09 0.02 -0.04 7.69 7.75 3h61A1 PHE 247 H 0.39 0.36 -0.01 -0.55 8.34 8.53 3h61A1 PHE 247 HA -0.05 0.04 0.16 -0.75 4.62 4.01 3h61A1 PHE 247 HB2 -0.03 0.04 0.06 -0.04 3.15 3.17 3h61A1 PHE 247 HB3 -0.35 0.04 0.10 -0.04 3.06 2.80 3h61A1 PHE 247 HD2 -0.70 0.01 -0.23 -0.04 7.28 6.32 3h61A1 PHE 247 HE2 -0.09 0.06 -0.16 -0.04 7.38 7.16 3h61A1 PHE 247 HZ 0.09 0.05 0.01 -0.04 7.32 7.44 3h61A1 TYR 248 H 0.20 0.10 -0.16 -0.55 8.29 7.88 3h61A1 TYR 248 HA -0.26 0.10 0.48 -0.75 4.56 4.13 3h61A1 TYR 248 HB2 0.02 -0.01 0.05 -0.04 3.06 3.08 3h61A1 TYR 248 HB3 -0.02 0.18 0.08 -0.04 2.98 3.18 3h61A1 TYR 248 HD2 -0.28 -0.05 0.09 -0.04 7.15 6.87 3h61A1 TYR 248 HE2 -0.72 0.05 0.11 -0.04 6.85 6.25 3h61A1 ASP 249 H 0.12 0.10 -0.25 -0.55 8.40 7.83 3h61A1 ASP 249 HA 0.10 0.09 0.68 -0.75 4.63 4.75 3h61A1 ASP 249 HB2 0.16 0.12 0.16 -0.04 2.71 3.10 3h61A1 ASP 249 HB3 0.28 0.07 0.05 -0.04 2.70 3.07 3h61A1 LEU 250 H -0.11 0.37 -0.10 -0.55 8.37 7.98 3h61A1 LEU 250 HA -0.23 0.08 0.47 -0.75 4.35 3.92 3h61A1 LEU 250 HB2 -0.12 -0.04 0.03 -0.04 1.64 1.47 3h61A1 LEU 250 HB3 -0.34 0.12 0.12 -0.04 1.64 1.50 3h61A1 LEU 250 HG -0.62 0.02 -0.29 -0.04 1.64 0.71 3h61A1 LEU 250 HD13 -0.43 0.00 -0.02 -0.04 0.93 0.44 3h61A1 LEU 250 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 3h61A1 LEU 251 H -0.50 0.52 -0.12 -0.55 8.37 7.72 3h61A1 LEU 251 HA -0.17 0.01 0.44 -0.75 4.35 3.88 3h61A1 LEU 251 HB2 -0.26 0.13 0.11 -0.04 1.64 1.58 3h61A1 LEU 251 HB3 -0.11 -0.03 -0.02 -0.04 1.64 1.44 3h61A1 LEU 251 HG -1.24 0.11 0.04 -0.04 1.64 0.50 3h61A1 LEU 251 HD13 -0.17 0.00 -0.00 -0.04 0.93 0.72 3h61A1 LEU 251 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 3h61A1 ASN 252 H -0.12 0.36 -0.33 -0.55 8.53 7.90 3h61A1 ASN 252 HA -0.03 -0.01 0.45 -0.75 4.76 4.42 3h61A1 ASN 252 HB2 0.03 0.05 0.16 -0.04 2.88 3.08 3h61A1 ASN 252 HB3 -0.00 0.14 0.15 -0.04 2.79 3.04 3h61A1 ASN 252 HD21 0.16 -0.04 -0.03 -0.04 7.03 7.08 3h61A1 ASN 252 HD22 0.24 0.03 -0.05 -0.04 7.74 7.92 3h61A1 ILE 253 H -0.25 0.57 -0.13 -0.55 8.25 7.88 3h61A1 ILE 253 HA -0.38 0.01 0.39 -0.75 4.18 3.44 3h61A1 ILE 253 HB -0.43 0.13 0.13 -0.04 1.89 1.68 3h61A1 ILE 253 HG12 -0.68 -0.04 -0.04 -0.04 1.49 0.69 3h61A1 ILE 253 HG13 -0.29 0.21 0.07 -0.04 1.21 1.15 3h61A1 ILE 253 HG23 -0.20 -0.01 -0.19 -0.04 0.93 0.49 3h61A1 ILE 253 HD13 0.13 -0.01 -0.03 -0.04 0.88 0.93 3h61A1 PHE 254 H -0.28 0.42 -0.22 -0.55 8.34 7.71 3h61A1 PHE 254 HA -0.04 0.22 0.26 -0.75 4.62 4.32 3h61A1 PHE 254 HB2 -0.07 0.07 0.05 -0.04 3.15 3.16 3h61A1 PHE 254 HB3 -0.07 -0.10 -0.12 -0.04 3.06 2.73 3h61A1 PHE 254 HD2 -0.12 0.05 -0.11 -0.04 7.28 7.06 3h61A1 PHE 254 HE2 -0.31 -0.04 -0.10 -0.04 7.38 6.89 3h61A1 PHE 254 HZ -0.12 -0.05 -0.09 -0.04 7.32 7.01 3h61A1 GLU 255 H 0.03 0.47 -0.27 -0.55 8.60 8.29 3h61A1 GLU 255 HA 0.05 0.00 0.55 -0.75 4.29 4.14 3h61A1 GLU 255 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 3h61A1 GLU 255 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.91 3h61A1 GLU 255 HG2 0.04 -0.07 -0.01 -0.04 2.34 2.26 3h61A1 GLU 255 HG3 0.05 0.05 -0.04 -0.04 2.34 2.37 3h61A1 LEU 256 H -0.01 0.67 -0.04 -0.55 8.37 8.43 3h61A1 LEU 256 HA 0.04 0.00 0.50 -0.75 4.35 4.13 3h61A1 LEU 256 HB2 -0.00 0.09 0.08 -0.04 1.64 1.77 3h61A1 LEU 256 HB3 0.10 -0.05 -0.03 -0.04 1.64 1.61 3h61A1 LEU 256 HG -0.01 0.12 0.04 -0.04 1.64 1.75 3h61A1 LEU 256 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 3h61A1 LEU 256 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 3h61A1 ASN 257 H 0.01 0.42 -0.24 -0.55 8.53 8.16 3h61A1 ASN 257 HA -0.00 0.13 0.77 -0.75 4.76 4.91 3h61A1 ASN 257 HB2 -0.45 -0.10 -0.09 -0.04 2.88 2.19 3h61A1 ASN 257 HB3 -0.09 0.12 -0.06 -0.04 2.79 2.70 3h61A1 ASN 257 HD21 -0.41 -0.05 -0.08 -0.04 7.03 6.45 3h61A1 ASN 257 HD22 -0.37 0.04 -0.15 -0.04 7.74 7.23 3h61A1 GLY 258 H 0.05 0.22 -0.27 -0.55 8.43 7.89 3h61A1 GLY 258 HA2 0.02 -0.10 0.36 -0.51 4.01 3.78 3h61A1 GLY 258 HA3 0.01 0.10 0.60 -0.51 4.01 4.21 3h61A1 LEU 259 H -0.05 -0.01 0.11 -0.55 8.37 7.87 3h61A1 LEU 259 HA -0.49 0.04 0.54 -0.75 4.35 3.70 3h61A1 LEU 259 HB2 -0.10 -0.06 0.06 -0.04 1.64 1.49 3h61A1 LEU 259 HB3 -0.27 0.08 0.06 -0.04 1.64 1.47 3h61A1 LEU 259 HG -0.04 -0.01 0.04 -0.04 1.64 1.59 3h61A1 LEU 259 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 3h61A1 LEU 259 HD23 -0.16 -0.00 -0.02 -0.04 0.89 0.67 3h61A1 PRO 260 HA 0.08 0.41 0.57 -0.51 4.44 4.99 3h61A1 PRO 260 HB2 -0.54 -0.08 -0.09 -0.04 2.28 1.53 3h61A1 PRO 260 HB3 0.05 0.07 0.07 -0.04 2.02 2.18 3h61A1 PRO 260 HG2 -2.29 -0.06 0.03 -0.04 2.03 -0.34 3h61A1 PRO 260 HG3 -0.89 0.07 0.04 -0.04 2.03 1.22 3h61A1 PRO 260 HD2 -1.59 -0.02 0.17 -0.04 3.68 2.20 3h61A1 PRO 260 HD3 -1.88 0.14 0.18 -0.04 3.65 2.06 3h61A1 SER 261 H -0.24 0.56 0.14 -0.55 8.46 8.38 3h61A1 SER 261 HA -1.61 0.07 0.31 -0.75 4.49 2.50 3h61A1 SER 261 HB2 -0.29 -0.09 0.14 -0.04 3.95 3.66 3h61A1 SER 261 HB3 -0.27 0.27 -0.27 -0.04 3.93 3.62 3h61A1 GLU 262 H -0.35 0.16 0.12 -0.55 8.60 7.98 3h61A1 GLU 262 HA -0.78 0.14 0.42 -0.75 4.29 3.32 3h61A1 GLU 262 HB2 -0.20 -0.02 0.08 -0.04 2.09 1.91 3h61A1 GLU 262 HB3 -0.43 0.04 0.10 -0.04 1.99 1.65 3h61A1 GLU 262 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 3h61A1 GLU 262 HG3 0.04 -0.04 0.07 -0.04 2.34 2.37 3h61A1 THR 263 H -0.23 -0.01 -0.36 -0.55 8.28 7.13 3h61A1 THR 263 HA -0.14 0.26 0.99 -0.75 4.39 4.74 3h61A1 THR 263 HB -0.09 0.04 0.15 -0.04 4.32 4.38 3h61A1 THR 263 HG23 -0.09 -0.02 -0.09 -0.04 1.22 0.97 3h61A1 ASN 264 H -0.18 0.15 -0.47 -0.55 8.53 7.49 3h61A1 ASN 264 HA -0.14 0.18 0.67 -0.75 4.76 4.71 3h61A1 ASN 264 HB2 -0.11 -0.09 -0.20 -0.04 2.88 2.43 3h61A1 ASN 264 HB3 -0.09 -0.03 0.11 -0.04 2.79 2.74 3h61A1 ASN 264 HD21 -0.00 0.35 -0.08 -0.04 7.03 7.25 3h61A1 ASN 264 HD22 0.02 0.26 -0.31 -0.04 7.74 7.67 3h61A1 PRO 265 HA 0.16 0.23 0.68 -0.51 4.44 4.99 3h61A1 PRO 265 HB2 0.13 -0.07 0.01 -0.04 2.28 2.32 3h61A1 PRO 265 HB3 0.25 -0.00 0.23 -0.04 2.02 2.45 3h61A1 PRO 265 HG2 0.04 0.19 0.24 -0.04 2.03 2.45 3h61A1 PRO 265 HG3 0.15 0.00 0.08 -0.04 2.03 2.22 3h61A1 PRO 265 HD2 -0.10 0.12 0.02 -0.04 3.68 3.68 3h61A1 PRO 265 HD3 -0.07 -0.01 -0.41 -0.04 3.65 3.12 3h61A1 TYR 266 H 0.24 0.48 0.44 -0.55 8.29 8.90 3h61A1 TYR 266 HA -0.07 0.26 1.03 -0.75 4.56 5.03 3h61A1 TYR 266 HB2 -0.07 -0.07 0.12 -0.04 3.06 3.01 3h61A1 TYR 266 HB3 -0.20 -0.04 -0.11 -0.04 2.98 2.58 3h61A1 TYR 266 HD2 -0.15 -0.01 -0.10 -0.04 7.15 6.86 3h61A1 TYR 266 HE2 -0.09 0.03 -0.26 -0.04 6.85 6.48 3h61A1 ILE 267 H -0.07 0.75 0.38 -0.55 8.25 8.76 3h61A1 ILE 267 HA 0.08 0.23 0.78 -0.75 4.18 4.51 3h61A1 ILE 267 HB -0.02 -0.05 0.11 -0.04 1.89 1.89 3h61A1 ILE 267 HG12 0.05 0.03 -0.14 -0.04 1.49 1.39 3h61A1 ILE 267 HG13 0.07 -0.02 -0.42 -0.04 1.21 0.79 3h61A1 ILE 267 HG23 0.06 -0.02 -0.31 -0.04 0.93 0.62 3h61A1 ILE 267 HD13 -0.05 -0.01 -0.21 -0.04 0.88 0.56 3h61A1 PHE 268 H 0.22 0.68 0.26 -0.55 8.34 8.94 3h61A1 PHE 268 HA 0.12 0.22 0.94 -0.75 4.62 5.14 3h61A1 PHE 268 HB2 0.07 0.00 0.16 -0.04 3.15 3.33 3h61A1 PHE 268 HB3 0.36 -0.06 -0.06 -0.04 3.06 3.26 3h61A1 PHE 268 HD2 -0.13 0.05 -0.14 -0.04 7.28 7.01 3h61A1 PHE 268 HE2 -0.05 0.02 -0.09 -0.04 7.38 7.21 3h61A1 PHE 268 HZ -0.19 0.04 -0.09 -0.04 7.32 7.04 3h61A1 ASN 269 H 0.15 0.65 0.05 -0.55 8.53 8.83 3h61A1 ASN 269 HA 0.13 0.05 0.20 -0.75 4.76 4.38 3h61A1 ASN 269 HB2 0.06 0.05 -0.08 -0.04 2.88 2.87 3h61A1 ASN 269 HB3 0.08 -0.06 0.16 -0.04 2.79 2.93 3h61A1 ASN 269 HD21 -0.00 0.46 -0.17 -0.04 7.03 7.28 3h61A1 ASN 269 HD22 0.03 -0.03 -0.25 -0.04 7.74 7.45 3h61A1 GLY 270 H 0.08 0.29 -0.24 -0.55 8.43 8.01 3h61A1 GLY 270 HA2 -0.99 0.11 0.32 -0.51 4.01 2.94 3h61A1 GLY 270 HA3 -0.48 0.08 0.03 -0.51 4.01 3.13 3h61A1 ASP 271 H -0.88 -0.01 0.21 -0.55 8.40 7.17 3h61A1 ASP 271 HA -0.56 -0.04 0.39 -0.75 4.63 3.66 3h61A1 ASP 271 HB2 -0.27 0.19 -0.09 -0.04 2.71 2.50 3h61A1 ASP 271 HB3 -0.96 0.01 0.26 -0.04 2.70 1.97 3h61A1 PHE 272 H -1.01 0.11 -0.06 -0.55 8.34 6.83 3h61A1 PHE 272 HA -0.19 0.07 0.61 -0.75 4.62 4.35 3h61A1 PHE 272 HB2 -0.29 -0.00 -0.13 -0.04 3.15 2.69 3h61A1 PHE 272 HB3 -0.19 0.04 -0.05 -0.04 3.06 2.82 3h61A1 PHE 272 HD2 -0.21 0.01 -0.12 -0.04 7.28 6.92 3h61A1 PHE 272 HE2 0.02 0.07 -0.14 -0.04 7.38 7.29 3h61A1 PHE 272 HZ 0.04 0.23 0.05 -0.04 7.32 7.60 3h61A1 VAL 273 H -0.27 0.06 -0.09 -0.55 8.24 7.39 3h61A1 VAL 273 HA -0.07 0.16 0.87 -0.75 4.13 4.33 3h61A1 VAL 273 HB -0.49 -0.15 0.06 -0.04 2.12 1.50 3h61A1 VAL 273 HG13 -0.62 0.03 -0.19 -0.04 0.97 0.15 3h61A1 VAL 273 HG23 -0.34 0.00 -0.18 -0.04 0.95 0.40 3h61A1 ASP 274 H 0.11 0.01 0.04 -0.55 8.40 8.01 3h61A1 ASP 274 HA 0.19 -0.04 0.27 -0.75 4.63 4.30 3h61A1 ASP 274 HB2 -0.04 0.24 0.29 -0.04 2.71 3.15 3h61A1 ASP 274 HB3 0.15 0.11 0.10 -0.04 2.70 3.01 3h61A1 ARG 275 H 0.13 0.73 0.27 -0.55 8.46 9.04 3h61A1 ARG 275 HA 0.00 0.05 0.46 -0.75 4.34 4.10 3h61A1 ARG 275 HB2 -0.12 0.18 0.29 -0.04 1.90 2.21 3h61A1 ARG 275 HB3 -0.24 -0.03 0.07 -0.04 1.80 1.56 3h61A1 ARG 275 HG2 -0.24 -0.12 -0.30 -0.04 1.67 0.97 3h61A1 ARG 275 HG3 -0.58 0.03 -0.11 -0.04 1.67 0.96 3h61A1 ARG 275 HD2 -0.06 0.01 0.00 -0.04 3.22 3.13 3h61A1 ARG 275 HD3 0.02 0.01 0.06 -0.04 3.22 3.27 3h61A1 GLY 276 H 0.07 0.60 0.02 -0.55 8.43 8.58 3h61A1 GLY 276 HA2 -0.03 0.04 0.65 -0.51 4.01 4.16 3h61A1 GLY 276 HA3 0.08 0.31 0.33 -0.51 4.01 4.22 3h61A1 SER 277 H -0.20 0.26 0.12 -0.55 8.46 8.10 3h61A1 SER 277 HA 0.02 0.07 0.52 -0.75 4.49 4.34 3h61A1 SER 277 HB2 -0.53 0.14 -0.03 -0.04 3.95 3.48 3h61A1 SER 277 HB3 -0.18 0.02 0.14 -0.04 3.93 3.88 3h61A1 PHE 278 H 0.06 0.36 -0.19 -0.55 8.34 8.02 3h61A1 PHE 278 HA -0.00 0.20 0.74 -0.75 4.62 4.81 3h61A1 PHE 278 HB2 0.15 -0.09 0.26 -0.04 3.15 3.44 3h61A1 PHE 278 HB3 -0.02 -0.00 0.22 -0.04 3.06 3.22 3h61A1 PHE 278 HD2 0.10 0.02 0.11 -0.04 7.28 7.46 3h61A1 PHE 278 HE2 -0.15 0.06 0.01 -0.04 7.38 7.26 3h61A1 PHE 278 HZ 0.00 0.16 0.00 -0.04 7.32 7.45 3h61A1 SER 279 H 0.07 0.27 -0.15 -0.55 8.46 8.10 3h61A1 SER 279 HA 0.07 0.09 0.52 -0.75 4.49 4.42 3h61A1 SER 279 HB2 0.26 0.05 0.05 -0.04 3.95 4.27 3h61A1 SER 279 HB3 0.08 -0.03 0.03 -0.04 3.93 3.96 3h61A1 VAL 280 H 0.03 0.17 -0.20 -0.55 8.24 7.69 3h61A1 VAL 280 HA 0.18 0.07 0.34 -0.75 4.13 3.97 3h61A1 VAL 280 HB -0.07 0.05 -0.00 -0.04 2.12 2.06 3h61A1 VAL 280 HG13 0.19 0.03 -0.16 -0.04 0.97 0.98 3h61A1 VAL 280 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.77 3h61A1 GLU 281 H -0.19 0.09 -0.34 -0.55 8.60 7.61 3h61A1 GLU 281 HA -0.90 0.08 0.36 -0.75 4.29 3.06 3h61A1 GLU 281 HB2 -0.52 0.06 0.10 -0.04 2.09 1.69 3h61A1 GLU 281 HB3 -1.71 0.05 -0.02 -0.04 1.99 0.27 3h61A1 GLU 281 HG2 -0.81 0.14 0.03 -0.04 2.34 1.67 3h61A1 GLU 281 HG3 -1.77 0.02 -0.00 -0.04 2.34 0.54 3h61A1 VAL 282 H 0.03 0.41 -0.15 -0.55 8.24 7.98 3h61A1 VAL 282 HA 0.24 0.09 0.38 -0.75 4.13 4.09 3h61A1 VAL 282 HB 0.05 0.03 0.16 -0.04 2.12 2.33 3h61A1 VAL 282 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 3h61A1 VAL 282 HG23 0.19 0.01 -0.18 -0.04 0.95 0.92 3h61A1 ILE 283 H -0.02 0.56 -0.17 -0.55 8.25 8.07 3h61A1 ILE 283 HA -0.30 0.04 0.11 -0.75 4.18 3.27 3h61A1 ILE 283 HB -0.21 -0.04 -0.01 -0.04 1.89 1.59 3h61A1 ILE 283 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.38 3h61A1 ILE 283 HG13 -0.96 0.02 -0.12 -0.04 1.21 0.12 3h61A1 ILE 283 HG23 0.04 0.03 -0.03 -0.04 0.93 0.94 3h61A1 ILE 283 HD13 -0.51 -0.01 -0.06 -0.04 0.88 0.26 3h61A1 LEU 284 H 0.12 0.57 -0.15 -0.55 8.37 8.36 3h61A1 LEU 284 HA 0.25 0.05 0.49 -0.75 4.35 4.38 3h61A1 LEU 284 HB2 0.37 0.12 0.06 -0.04 1.64 2.15 3h61A1 LEU 284 HB3 0.32 -0.04 -0.02 -0.04 1.64 1.86 3h61A1 LEU 284 HG 0.48 -0.01 -0.01 -0.04 1.64 2.06 3h61A1 LEU 284 HD13 0.41 -0.02 -0.06 -0.04 0.93 1.22 3h61A1 LEU 284 HD23 0.29 -0.00 -0.04 -0.04 0.89 1.10 3h61A1 THR 285 H 0.20 0.48 -0.26 -0.55 8.28 8.15 3h61A1 THR 285 HA 0.08 -0.00 0.51 -0.75 4.39 4.23 3h61A1 THR 285 HB 0.28 0.11 0.14 -0.04 4.32 4.81 3h61A1 THR 285 HG23 0.40 -0.01 -0.12 -0.04 1.22 1.44 3h61A1 LEU 286 H 0.02 0.61 -0.07 -0.55 8.37 8.38 3h61A1 LEU 286 HA 0.20 0.06 0.38 -0.75 4.35 4.23 3h61A1 LEU 286 HB2 -0.31 0.02 0.04 -0.04 1.64 1.35 3h61A1 LEU 286 HB3 -0.09 0.01 -0.08 -0.04 1.64 1.43 3h61A1 LEU 286 HG -0.18 0.17 0.01 -0.04 1.64 1.60 3h61A1 LEU 286 HD13 -0.59 -0.03 -0.11 -0.04 0.93 0.16 3h61A1 LEU 286 HD23 -0.52 0.00 -0.08 -0.04 0.89 0.25 3h61A1 PHE 287 H 0.06 0.60 -0.17 -0.55 8.34 8.28 3h61A1 PHE 287 HA 0.07 0.07 0.44 -0.75 4.62 4.44 3h61A1 PHE 287 HB2 0.10 0.02 0.11 -0.04 3.15 3.34 3h61A1 PHE 287 HB3 0.03 -0.03 -0.08 -0.04 3.06 2.95 3h61A1 PHE 287 HD2 0.11 -0.03 -0.12 -0.04 7.28 7.19 3h61A1 PHE 287 HE2 0.23 -0.01 -0.09 -0.04 7.38 7.46 3h61A1 PHE 287 HZ 0.54 -0.01 -0.12 -0.04 7.32 7.69 3h61A1 GLY 288 H 0.12 0.59 -0.25 -0.55 8.43 8.34 3h61A1 GLY 288 HA2 -0.02 -0.02 0.44 -0.51 4.01 3.89 3h61A1 GLY 288 HA3 -0.07 0.04 0.28 -0.51 4.01 3.75 3h61A1 PHE 289 H -0.14 0.54 -0.20 -0.55 8.34 7.99 3h61A1 PHE 289 HA -0.28 -0.02 0.46 -0.75 4.62 4.03 3h61A1 PHE 289 HB2 -1.08 0.11 0.07 -0.04 3.15 2.20 3h61A1 PHE 289 HB3 -1.47 0.00 -0.06 -0.04 3.06 1.50 3h61A1 PHE 289 HD2 -0.17 0.01 -0.07 -0.04 7.28 7.00 3h61A1 PHE 289 HE2 -0.10 -0.02 -0.05 -0.04 7.38 7.16 3h61A1 PHE 289 HZ -0.24 -0.02 -0.05 -0.04 7.32 6.97 3h61A1 LYS 290 H 0.09 0.40 -0.35 -0.55 8.42 8.01 3h61A1 LYS 290 HA 0.33 0.14 0.35 -0.75 4.32 4.38 3h61A1 LYS 290 HB2 0.35 0.07 0.10 -0.04 1.87 2.34 3h61A1 LYS 290 HB3 0.14 0.02 0.04 -0.04 1.79 1.95 3h61A1 LYS 290 HG2 0.30 0.03 -0.01 -0.04 1.46 1.73 3h61A1 LYS 290 HG3 0.19 -0.06 -0.00 -0.04 1.46 1.54 3h61A1 LYS 290 HD2 0.07 -0.07 -0.09 -0.04 1.69 1.56 3h61A1 LYS 290 HD3 0.14 0.01 0.13 -0.04 1.68 1.92 3h61A1 LYS 290 HE2 0.14 -0.08 0.08 -0.04 2.99 3.09 3h61A1 LYS 290 HE3 0.08 -0.03 0.02 -0.04 2.99 3.01 3h61A1 LEU 291 H 0.00 0.45 -0.22 -0.55 8.37 8.06 3h61A1 LEU 291 HA -0.04 0.07 0.45 -0.75 4.35 4.07 3h61A1 LEU 291 HB2 -0.10 0.07 0.14 -0.04 1.64 1.71 3h61A1 LEU 291 HB3 -0.11 -0.10 0.02 -0.04 1.64 1.41 3h61A1 LEU 291 HG -0.06 0.18 0.04 -0.04 1.64 1.77 3h61A1 LEU 291 HD13 -0.12 -0.02 0.03 -0.04 0.93 0.78 3h61A1 LEU 291 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 3h61A1 LEU 292 H -0.13 0.33 -0.33 -0.55 8.37 7.69 3h61A1 LEU 292 HA -0.25 0.05 0.42 -0.75 4.35 3.82 3h61A1 LEU 292 HB2 -0.29 -0.04 -0.07 -0.04 1.64 1.20 3h61A1 LEU 292 HB3 -0.39 0.08 0.02 -0.04 1.64 1.31 3h61A1 LEU 292 HG -1.49 0.03 -0.23 -0.04 1.64 -0.09 3h61A1 LEU 292 HD13 -0.26 -0.03 -0.10 -0.04 0.93 0.49 3h61A1 LEU 292 HD23 -0.18 -0.02 -0.20 -0.04 0.89 0.45 3h61A1 TYR 293 H 0.01 0.60 -0.27 -0.55 8.29 8.08 3h61A1 TYR 293 HA 0.08 0.13 0.79 -0.75 4.56 4.80 3h61A1 TYR 293 HB2 0.13 0.11 0.00 -0.04 3.06 3.26 3h61A1 TYR 293 HB3 0.16 -0.10 -0.07 -0.04 2.98 2.94 3h61A1 TYR 293 HD2 0.04 0.05 -0.12 -0.04 7.15 7.08 3h61A1 TYR 293 HE2 0.07 -0.01 -0.08 -0.04 6.85 6.79 3h61A1 PRO 294 HA 0.09 0.25 0.35 -0.51 4.44 4.61 3h61A1 PRO 294 HB2 0.02 -0.03 0.01 -0.04 2.28 2.25 3h61A1 PRO 294 HB3 0.02 0.09 0.13 -0.04 2.02 2.21 3h61A1 PRO 294 HG2 0.04 -0.08 0.04 -0.04 2.03 1.99 3h61A1 PRO 294 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 3h61A1 PRO 294 HD2 0.06 0.06 -0.07 -0.04 3.68 3.70 3h61A1 PRO 294 HD3 -0.00 0.32 -0.48 -0.04 3.65 3.44 3h61A1 ASP 295 H 0.10 0.06 -0.31 -0.55 8.40 7.70 3h61A1 ASP 295 HA -0.02 0.22 0.72 -0.75 4.63 4.80 3h61A1 ASP 295 HB2 -0.10 -0.03 0.00 -0.04 2.71 2.54 3h61A1 ASP 295 HB3 -0.22 0.00 0.15 -0.04 2.70 2.59 3h61A1 HIS 296 H 0.07 0.46 -0.27 -0.55 8.41 8.12 3h61A1 HIS 296 HA 0.07 0.18 0.85 -0.75 4.63 4.97 3h61A1 HIS 296 HB2 0.08 -0.07 -0.12 -0.04 3.26 3.10 3h61A1 HIS 296 HB3 0.02 0.07 0.11 -0.04 3.20 3.36 3h61A1 HIS 296 HD2 0.04 0.01 0.08 -0.04 6.97 7.06 3h61A1 HIS 296 HE1 0.05 -0.06 -0.01 -0.04 7.75 7.68 3h61A1 PHE 297 H -0.10 0.32 -0.01 -0.55 8.34 7.99 3h61A1 PHE 297 HA 0.07 0.13 0.96 -0.75 4.62 5.02 3h61A1 PHE 297 HB2 0.17 -0.05 -0.16 -0.04 3.15 3.08 3h61A1 PHE 297 HB3 0.11 0.04 -0.02 -0.04 3.06 3.16 3h61A1 PHE 297 HD2 0.11 0.01 -0.15 -0.04 7.28 7.21 3h61A1 PHE 297 HE2 -0.08 -0.00 -0.07 -0.04 7.38 7.19 3h61A1 PHE 297 HZ -0.06 -0.07 -0.08 -0.04 7.32 7.07 3h61A1 HIS 298 H -0.20 0.60 0.24 -0.55 8.41 8.50 3h61A1 HIS 298 HA 0.10 0.22 0.86 -0.75 4.63 5.05 3h61A1 HIS 298 HB2 0.01 -0.05 0.10 -0.04 3.26 3.29 3h61A1 HIS 298 HB3 0.05 0.01 -0.11 -0.04 3.20 3.11 3h61A1 HIS 298 HD2 0.05 0.05 -0.12 -0.04 6.97 6.91 3h61A1 HIS 298 HE1 -0.01 0.04 -0.18 -0.04 7.75 7.56 3h61A1 LEU 299 H 0.21 0.32 0.18 -0.55 8.37 8.53 3h61A1 LEU 299 HA 0.25 0.16 1.00 -0.75 4.35 5.00 3h61A1 LEU 299 HB2 0.22 0.05 0.10 -0.04 1.64 1.97 3h61A1 LEU 299 HB3 0.14 -0.04 -0.02 -0.04 1.64 1.67 3h61A1 LEU 299 HG 0.22 0.04 -0.31 -0.04 1.64 1.55 3h61A1 LEU 299 HD13 0.23 0.00 -0.19 -0.04 0.93 0.93 3h61A1 LEU 299 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.61 3h61A1 LEU 300 H 0.32 0.48 0.28 -0.55 8.37 8.91 3h61A1 LEU 300 HA 0.16 0.37 0.86 -0.75 4.35 4.99 3h61A1 LEU 300 HB2 0.11 -0.14 -0.10 -0.04 1.64 1.47 3h61A1 LEU 300 HB3 0.08 0.11 -0.14 -0.04 1.64 1.66 3h61A1 LEU 300 HG 0.13 -0.07 -0.36 -0.04 1.64 1.30 3h61A1 LEU 300 HD13 0.05 -0.00 -0.30 -0.04 0.93 0.64 3h61A1 LEU 300 HD23 0.09 0.04 -0.39 -0.04 0.89 0.59 3h61A1 ARG 301 H 0.08 0.75 0.19 -0.55 8.46 8.93 3h61A1 ARG 301 HA -0.04 -0.11 0.54 -0.75 4.34 3.97 3h61A1 ARG 301 HB2 0.06 0.25 0.04 -0.04 1.90 2.21 3h61A1 ARG 301 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 3h61A1 ARG 301 HG2 -0.10 0.03 0.05 -0.04 1.67 1.60 3h61A1 ARG 301 HG3 -0.02 -0.12 0.16 -0.04 1.67 1.65 3h61A1 ARG 301 HD2 0.06 0.23 0.07 -0.04 3.22 3.54 3h61A1 ARG 301 HD3 0.02 -0.09 0.00 -0.04 3.22 3.11 3h61A1 GLY 302 H -0.44 -0.05 0.31 -0.55 8.43 7.71 3h61A1 GLY 302 HA2 -0.68 0.37 0.91 -0.51 4.01 4.10 3h61A1 GLY 302 HA3 -0.98 -0.23 0.50 -0.51 4.01 2.79 3h61A1 ASN 303 H -0.70 0.29 0.22 -0.55 8.53 7.80 3h61A1 ASN 303 HA -0.36 0.18 0.38 -0.75 4.76 4.20 3h61A1 ASN 303 HB2 -1.54 -0.03 0.06 -0.04 2.88 1.34 3h61A1 ASN 303 HB3 -1.37 0.32 0.07 -0.04 2.79 1.77 3h61A1 ASN 303 HD21 -0.52 0.00 -0.00 -0.04 7.03 6.47 3h61A1 ASN 303 HD22 -1.99 -0.01 -0.05 -0.04 7.74 5.65 3h61A1 HIS 304 H -0.26 -0.03 -0.23 -0.55 8.41 7.34 3h61A1 HIS 304 HA -0.03 0.17 0.70 -0.75 4.63 4.71 3h61A1 HIS 304 HB2 -0.21 -0.10 0.10 -0.04 3.26 3.01 3h61A1 HIS 304 HB3 -0.06 -0.03 0.01 -0.04 3.20 3.07 3h61A1 HIS 304 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 3h61A1 HIS 304 HE1 -0.56 0.01 0.00 -0.04 7.75 7.15 3h61A1 GLU 305 H -0.27 0.35 -0.31 -0.55 8.60 7.82 3h61A1 GLU 305 HA -0.42 0.05 0.76 -0.75 4.29 3.92 3h61A1 GLU 305 HB2 -0.31 0.07 0.27 -0.04 2.09 2.08 3h61A1 GLU 305 HB3 -0.51 0.13 0.21 -0.04 1.99 1.79 3h61A1 GLU 305 HG2 -0.44 0.15 0.06 -0.04 2.34 2.06 3h61A1 GLU 305 HG3 -1.25 0.01 0.01 -0.04 2.34 1.07 3h61A1 THR 306 H 0.14 0.41 -0.48 -0.55 8.28 7.81 3h61A1 THR 306 HA 0.20 0.28 0.74 -0.75 4.39 4.85 3h61A1 THR 306 HB 0.15 -0.12 0.10 -0.04 4.32 4.42 3h61A1 THR 306 HG23 0.09 0.05 -0.20 -0.04 1.22 1.12 3h61A1 ASP 307 H 0.18 0.26 0.16 -0.55 8.40 8.46 3h61A1 ASP 307 HA 0.37 0.06 0.24 -0.75 4.63 4.55 3h61A1 ASP 307 HB2 0.16 0.02 0.14 -0.04 2.71 2.99 3h61A1 ASP 307 HB3 0.22 0.02 0.00 -0.04 2.70 2.90 3h61A1 ASN 308 H 0.16 0.16 0.01 -0.55 8.53 8.32 3h61A1 ASN 308 HA 0.12 0.11 0.42 -0.75 4.76 4.65 3h61A1 ASN 308 HB2 0.10 0.06 0.08 -0.04 2.88 3.08 3h61A1 ASN 308 HB3 0.10 0.02 0.09 -0.04 2.79 2.96 3h61A1 ASN 308 HD21 0.10 0.08 -0.03 -0.04 7.03 7.15 3h61A1 ASN 308 HD22 0.07 0.01 -0.01 -0.04 7.74 7.78 3h61A1 MET 309 H 0.20 0.11 -0.39 -0.55 8.47 7.84 3h61A1 MET 309 HA 0.33 0.14 0.48 -0.75 4.52 4.71 3h61A1 MET 309 HB2 0.14 0.08 0.13 -0.04 2.15 2.45 3h61A1 MET 309 HB3 0.05 -0.05 0.05 -0.04 2.03 2.03 3h61A1 MET 309 HG2 0.21 -0.10 -0.00 -0.04 2.63 2.69 3h61A1 MET 309 HG3 -0.05 0.31 0.01 -0.04 2.56 2.79 3h61A1 MET 309 HE3 -0.39 -0.01 -0.05 -0.04 2.10 1.61 3h61A1 ASN 310 H 0.29 0.57 0.00 -0.55 8.53 8.84 3h61A1 ASN 310 HA 0.35 -0.11 0.47 -0.75 4.76 4.72 3h61A1 ASN 310 HB2 0.46 0.15 0.09 -0.04 2.88 3.54 3h61A1 ASN 310 HB3 0.44 -0.23 0.01 -0.04 2.79 2.97 3h61A1 ASN 310 HD21 0.25 0.27 0.15 -0.04 7.03 7.67 3h61A1 ASN 310 HD22 0.37 -0.20 -0.01 -0.04 7.74 7.86 3h61A1 GLN 311 H 0.15 0.60 -0.27 -0.55 8.47 8.40 3h61A1 GLN 311 HA -0.06 -0.04 0.45 -0.75 4.36 3.96 3h61A1 GLN 311 HB2 0.06 0.19 0.09 -0.04 2.15 2.44 3h61A1 GLN 311 HB3 0.00 -0.00 -0.03 -0.04 2.02 1.95 3h61A1 GLN 311 HG2 0.02 -0.06 0.02 -0.04 2.40 2.33 3h61A1 GLN 311 HG3 0.12 0.19 0.04 -0.04 2.39 2.69 3h61A1 GLN 311 HE21 0.07 0.01 -0.04 -0.04 6.97 6.96 3h61A1 GLN 311 HE22 0.09 -0.03 -0.04 -0.04 7.69 7.66 3h61A1 ILE 312 H 0.04 0.29 -0.41 -0.55 8.25 7.62 3h61A1 ILE 312 HA -0.13 0.18 0.73 -0.75 4.18 4.20 3h61A1 ILE 312 HB -0.41 0.08 0.18 -0.04 1.89 1.71 3h61A1 ILE 312 HG12 -0.11 -0.01 -0.03 -0.04 1.49 1.30 3h61A1 ILE 312 HG13 -0.04 0.04 0.00 -0.04 1.21 1.17 3h61A1 ILE 312 HG23 -0.82 -0.01 -0.07 -0.04 0.93 -0.01 3h61A1 ILE 312 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 3h61A1 TYR 313 H 0.18 0.40 0.14 -0.55 8.29 8.46 3h61A1 TYR 313 HA 0.10 0.27 0.51 -0.75 4.56 4.68 3h61A1 TYR 313 HB2 0.29 0.06 0.13 -0.04 3.06 3.50 3h61A1 TYR 313 HB3 0.18 -0.12 0.22 -0.04 2.98 3.22 3h61A1 TYR 313 HD2 0.14 0.02 0.09 -0.04 7.15 7.36 3h61A1 TYR 313 HE2 0.11 0.03 -0.00 -0.04 6.85 6.94 3h61A1 GLY 314 H 0.12 0.27 -0.27 -0.55 8.43 8.00 3h61A1 GLY 314 HA2 0.11 0.15 -0.12 -0.51 4.01 3.64 3h61A1 GLY 314 HA3 0.16 0.17 0.72 -0.51 4.01 4.55 3h61A1 PHE 315 H 0.31 0.17 -0.01 -0.55 8.34 8.25 3h61A1 PHE 315 HA -0.01 0.04 0.26 -0.75 4.62 4.16 3h61A1 PHE 315 HB2 0.12 -0.13 0.08 -0.04 3.15 3.18 3h61A1 PHE 315 HB3 0.18 0.07 0.10 -0.04 3.06 3.37 3h61A1 PHE 315 HD2 0.17 -0.02 -0.09 -0.04 7.28 7.30 3h61A1 PHE 315 HE2 -0.24 0.02 -0.21 -0.04 7.38 6.91 3h61A1 PHE 315 HZ -1.73 0.06 -0.10 -0.04 7.32 5.51 3h61A1 GLU 316 H 0.01 0.48 -0.03 -0.55 8.60 8.51 3h61A1 GLU 316 HA -0.70 0.02 0.37 -0.75 4.29 3.22 3h61A1 GLU 316 HB2 -0.62 -0.05 -0.19 -0.04 2.09 1.18 3h61A1 GLU 316 HB3 -0.27 0.14 -0.00 -0.04 1.99 1.82 3h61A1 GLU 316 HG2 -0.43 0.01 -0.19 -0.04 2.34 1.69 3h61A1 GLU 316 HG3 -1.55 -0.06 -0.01 -0.04 2.34 0.68 3h61A1 GLY 317 H -0.09 0.11 -0.33 -0.55 8.43 7.57 3h61A1 GLY 317 HA2 -0.08 0.03 0.41 -0.51 4.01 3.86 3h61A1 GLY 317 HA3 0.00 0.41 0.33 -0.51 4.01 4.24 3h61A1 GLU 318 H -0.16 0.49 -0.18 -0.55 8.60 8.20 3h61A1 GLU 318 HA -0.95 0.11 0.42 -0.75 4.29 3.11 3h61A1 GLU 318 HB2 -0.37 0.03 0.05 -0.04 2.09 1.76 3h61A1 GLU 318 HB3 -0.26 -0.02 0.09 -0.04 1.99 1.76 3h61A1 GLU 318 HG2 -0.42 -0.02 -0.16 -0.04 2.34 1.70 3h61A1 GLU 318 HG3 -1.25 0.12 0.03 -0.04 2.34 1.20 3h61A1 VAL 319 H -0.41 0.60 -0.12 -0.55 8.24 7.77 3h61A1 VAL 319 HA -0.10 0.01 0.42 -0.75 4.13 3.70 3h61A1 VAL 319 HB -0.22 0.09 0.10 -0.04 2.12 2.05 3h61A1 VAL 319 HG13 0.24 -0.00 -0.18 -0.04 0.97 0.99 3h61A1 VAL 319 HG23 -0.94 0.03 -0.03 -0.04 0.95 -0.03 3h61A1 LYS 320 H -0.15 0.61 -0.19 -0.55 8.42 8.13 3h61A1 LYS 320 HA 0.01 -0.14 0.11 -0.75 4.32 3.55 3h61A1 LYS 320 HB2 -0.07 0.16 0.09 -0.04 1.87 2.01 3h61A1 LYS 320 HB3 -0.03 -0.01 -0.05 -0.04 1.79 1.67 3h61A1 LYS 320 HG2 -0.01 -0.20 -0.11 -0.04 1.46 1.10 3h61A1 LYS 320 HG3 -0.11 0.08 -0.01 -0.04 1.46 1.38 3h61A1 LYS 320 HD2 -0.11 0.05 -0.10 -0.04 1.69 1.49 3h61A1 LYS 320 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 3h61A1 LYS 320 HE2 -0.01 -0.10 0.02 -0.04 2.99 2.86 3h61A1 LYS 320 HE3 -0.11 -0.03 -0.02 -0.04 2.99 2.78 3h61A1 ALA 321 H -0.12 0.42 -0.33 -0.55 8.40 7.83 3h61A1 ALA 321 HA -0.01 0.05 0.45 -0.75 4.34 4.06 3h61A1 ALA 321 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.45 3h61A1 LYS 322 H -0.17 0.27 -0.24 -0.55 8.42 7.72 3h61A1 LYS 322 HA -0.20 0.14 0.62 -0.75 4.32 4.13 3h61A1 LYS 322 HB2 -0.30 -0.03 0.09 -0.04 1.87 1.59 3h61A1 LYS 322 HB3 -0.53 -0.08 0.01 -0.04 1.79 1.15 3h61A1 LYS 322 HG2 -0.18 0.04 -0.05 -0.04 1.46 1.23 3h61A1 LYS 322 HG3 -0.30 0.08 -0.01 -0.04 1.46 1.19 3h61A1 LYS 322 HD2 -0.24 -0.12 -0.06 -0.04 1.69 1.23 3h61A1 LYS 322 HD3 -0.19 -0.04 -0.05 -0.04 1.68 1.37 3h61A1 LYS 322 HE2 -0.07 0.08 -0.03 -0.04 2.99 2.93 3h61A1 LYS 322 HE3 -0.28 0.04 -0.01 -0.04 2.99 2.70 3h61A1 TYR 323 H -0.00 0.62 -0.10 -0.55 8.29 8.26 3h61A1 TYR 323 HA 0.00 0.14 0.81 -0.75 4.56 4.76 3h61A1 TYR 323 HB2 0.06 0.06 0.19 -0.04 3.06 3.32 3h61A1 TYR 323 HB3 0.04 -0.14 0.19 -0.04 2.98 3.03 3h61A1 TYR 323 HD2 0.06 -0.02 0.02 -0.04 7.15 7.17 3h61A1 TYR 323 HE2 0.11 -0.02 -0.06 -0.04 6.85 6.83 3h61A1 THR 324 H 0.21 0.08 0.19 -0.55 8.28 8.22 3h61A1 THR 324 HA 0.06 0.40 0.88 -0.75 4.39 4.97 3h61A1 THR 324 HB 0.05 -0.08 0.15 -0.04 4.32 4.40 3h61A1 THR 324 HG23 0.05 0.05 -0.16 -0.04 1.22 1.12 3h61A1 ALA 325 H 0.05 0.29 0.17 -0.55 8.40 8.36 3h61A1 ALA 325 HA 0.11 0.09 0.48 -0.75 4.34 4.27 3h61A1 ALA 325 HB3 0.06 0.05 0.11 -0.04 1.41 1.58 3h61A1 GLN 326 H 0.06 0.11 -0.21 -0.55 8.47 7.88 3h61A1 GLN 326 HA 0.05 0.12 0.42 -0.75 4.36 4.20 3h61A1 GLN 326 HB2 0.03 0.06 0.06 -0.04 2.15 2.25 3h61A1 GLN 326 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 3h61A1 GLN 326 HG2 0.01 0.01 -0.22 -0.04 2.40 2.15 3h61A1 GLN 326 HG3 0.02 -0.00 -0.01 -0.04 2.39 2.36 3h61A1 GLN 326 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.89 3h61A1 GLN 326 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.53 3h61A1 MET 327 H 0.07 0.08 -0.21 -0.55 8.47 7.87 3h61A1 MET 327 HA -0.01 0.10 0.50 -0.75 4.52 4.35 3h61A1 MET 327 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.20 3h61A1 MET 327 HB3 0.15 0.07 0.12 -0.04 2.03 2.33 3h61A1 MET 327 HG2 -0.18 0.03 -0.03 -0.04 2.63 2.41 3h61A1 MET 327 HG3 0.03 -0.02 -0.12 -0.04 2.56 2.41 3h61A1 MET 327 HE3 -0.54 0.03 0.03 -0.04 2.10 1.58 3h61A1 TYR 328 H 0.21 0.40 -0.24 -0.55 8.29 8.11 3h61A1 TYR 328 HA 0.20 -0.00 0.40 -0.75 4.56 4.41 3h61A1 TYR 328 HB2 -0.04 -0.02 0.04 -0.04 3.06 3.00 3h61A1 TYR 328 HB3 0.02 0.13 0.14 -0.04 2.98 3.23 3h61A1 TYR 328 HD2 -0.10 0.03 -0.10 -0.04 7.15 6.94 3h61A1 TYR 328 HE2 0.18 -0.01 -0.12 -0.04 6.85 6.86 3h61A1 GLU 329 H 0.08 0.51 -0.11 -0.55 8.60 8.54 3h61A1 GLU 329 HA -0.20 0.01 0.43 -0.75 4.29 3.77 3h61A1 GLU 329 HB2 0.01 0.09 0.05 -0.04 2.09 2.20 3h61A1 GLU 329 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 3h61A1 GLU 329 HG2 0.09 0.19 0.08 -0.04 2.34 2.65 3h61A1 GLU 329 HG3 0.06 -0.02 -0.01 -0.04 2.34 2.33 3h61A1 LEU 330 H -0.05 0.40 -0.30 -0.55 8.37 7.87 3h61A1 LEU 330 HA -0.08 0.06 0.49 -0.75 4.35 4.07 3h61A1 LEU 330 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 3h61A1 LEU 330 HB3 -0.16 0.09 0.15 -0.04 1.64 1.68 3h61A1 LEU 330 HG -0.27 -0.01 -0.20 -0.04 1.64 1.12 3h61A1 LEU 330 HD13 -0.12 0.00 -0.03 -0.04 0.93 0.75 3h61A1 LEU 330 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.63 3h61A1 PHE 331 H -0.05 0.51 -0.06 -0.55 8.34 8.19 3h61A1 PHE 331 HA -0.17 0.02 0.40 -0.75 4.62 4.12 3h61A1 PHE 331 HB2 -0.20 0.11 0.15 -0.04 3.15 3.17 3h61A1 PHE 331 HB3 -0.35 -0.06 -0.12 -0.04 3.06 2.48 3h61A1 PHE 331 HD2 0.05 0.02 -0.10 -0.04 7.28 7.21 3h61A1 PHE 331 HE2 0.17 -0.01 -0.12 -0.04 7.38 7.38 3h61A1 PHE 331 HZ 0.22 -0.00 -0.07 -0.04 7.32 7.42 3h61A1 SER 332 H -0.31 0.56 -0.28 -0.55 8.46 7.89 3h61A1 SER 332 HA -0.11 -0.03 0.27 -0.75 4.49 3.87 3h61A1 SER 332 HB2 -0.41 -0.08 0.02 -0.04 3.95 3.44 3h61A1 SER 332 HB3 -0.23 0.18 0.13 -0.04 3.93 3.97 3h61A1 GLU 333 H -0.08 0.42 -0.24 -0.55 8.60 8.16 3h61A1 GLU 333 HA 0.01 0.04 0.47 -0.75 4.29 4.07 3h61A1 GLU 333 HB2 -0.01 0.09 0.12 -0.04 2.09 2.25 3h61A1 GLU 333 HB3 0.07 -0.00 -0.00 -0.04 1.99 2.01 3h61A1 GLU 333 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 3h61A1 GLU 333 HG3 -0.02 0.13 0.06 -0.04 2.34 2.47 3h61A1 VAL 334 H -0.04 0.42 -0.18 -0.55 8.24 7.90 3h61A1 VAL 334 HA 0.16 0.07 0.45 -0.75 4.13 4.06 3h61A1 VAL 334 HB 0.02 0.04 0.14 -0.04 2.12 2.28 3h61A1 VAL 334 HG13 -0.21 -0.02 -0.17 -0.04 0.97 0.52 3h61A1 VAL 334 HG23 -0.16 0.05 0.01 -0.04 0.95 0.82 3h61A1 PHE 335 H 0.09 0.55 -0.11 -0.55 8.34 8.32 3h61A1 PHE 335 HA 0.26 -0.03 0.35 -0.75 4.62 4.44 3h61A1 PHE 335 HB2 0.14 0.12 0.04 -0.04 3.15 3.40 3h61A1 PHE 335 HB3 0.14 0.13 0.02 -0.04 3.06 3.31 3h61A1 PHE 335 HD2 0.31 0.02 -0.16 -0.04 7.28 7.40 3h61A1 PHE 335 HE2 0.18 -0.05 -0.09 -0.04 7.38 7.38 3h61A1 PHE 335 HZ -0.47 -0.10 -0.09 -0.04 7.32 6.61 3h61A1 GLU 336 H 0.13 0.25 -0.46 -0.55 8.60 7.98 3h61A1 GLU 336 HA -0.00 0.13 0.51 -0.75 4.29 4.18 3h61A1 GLU 336 HB2 -0.22 0.16 0.04 -0.04 2.09 2.03 3h61A1 GLU 336 HB3 -0.36 -0.16 0.00 -0.04 1.99 1.43 3h61A1 GLU 336 HG2 -0.03 0.12 -0.14 -0.04 2.34 2.25 3h61A1 GLU 336 HG3 0.03 0.17 0.03 -0.04 2.34 2.53 3h61A1 TRP 337 H 0.24 0.41 -0.47 -0.55 7.97 7.60 3h61A1 TRP 337 HA 0.06 0.13 0.69 -0.75 4.62 4.75 3h61A1 TRP 337 HB2 0.03 0.06 0.06 -0.04 3.23 3.34 3h61A1 TRP 337 HB3 0.03 -0.02 -0.18 -0.04 3.23 3.02 3h61A1 TRP 337 HD1 -0.01 0.05 0.02 -0.04 7.22 7.24 3h61A1 TRP 337 HE1 -0.00 -0.09 -0.03 -0.04 10.20 10.04 3h61A1 TRP 337 HE3 0.03 0.13 0.02 -0.04 7.59 7.73 3h61A1 TRP 337 HZ2 0.01 -0.07 0.01 -0.04 7.44 7.35 3h61A1 TRP 337 HZ3 0.02 0.02 0.07 -0.04 7.13 7.20 3h61A1 TRP 337 HH2 0.01 -0.07 0.05 -0.04 7.19 7.15 3h61A1 LEU 338 H 0.25 0.31 -0.21 -0.55 8.37 8.17 3h61A1 LEU 338 HA 0.24 0.05 0.50 -0.75 4.35 4.39 3h61A1 LEU 338 HB2 0.18 0.07 0.15 -0.04 1.64 2.00 3h61A1 LEU 338 HB3 0.21 -0.02 -0.07 -0.04 1.64 1.72 3h61A1 LEU 338 HG 0.38 0.04 0.03 -0.04 1.64 2.05 3h61A1 LEU 338 HD13 0.28 -0.04 0.00 -0.04 0.93 1.14 3h61A1 LEU 338 HD23 0.36 -0.01 -0.13 -0.04 0.89 1.07 3h61A1 PRO 339 HA 0.13 0.10 0.59 -0.51 4.44 4.75 3h61A1 PRO 339 HB2 0.11 -0.11 0.02 -0.04 2.28 2.26 3h61A1 PRO 339 HB3 0.11 0.19 0.15 -0.04 2.02 2.43 3h61A1 PRO 339 HG2 0.14 -0.07 0.13 -0.04 2.03 2.20 3h61A1 PRO 339 HG3 0.14 0.14 0.12 -0.04 2.03 2.39 3h61A1 PRO 339 HD2 0.19 0.23 0.36 -0.04 3.68 4.42 3h61A1 PRO 339 HD3 0.19 0.20 0.33 -0.04 3.65 4.33 3h61A1 LEU 340 H 0.09 0.51 0.42 -0.55 8.37 8.84 3h61A1 LEU 340 HA 0.06 0.09 0.80 -0.75 4.35 4.54 3h61A1 LEU 340 HB2 0.08 0.03 0.08 -0.04 1.64 1.79 3h61A1 LEU 340 HB3 0.06 -0.10 0.10 -0.04 1.64 1.66 3h61A1 LEU 340 HG 0.07 0.08 0.05 -0.04 1.64 1.80 3h61A1 LEU 340 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 3h61A1 LEU 340 HD23 0.04 0.02 -0.07 -0.04 0.89 0.85 3h61A1 ALA 341 H 0.07 0.45 0.33 -0.55 8.40 8.70 3h61A1 ALA 341 HA 0.04 0.26 0.76 -0.75 4.34 4.64 3h61A1 ALA 341 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.38 3h61A1 GLN 342 H 0.02 0.57 0.36 -0.55 8.47 8.87 3h61A1 GLN 342 HA -0.01 0.28 0.96 -0.75 4.36 4.85 3h61A1 GLN 342 HB2 -0.01 0.02 -0.21 -0.04 2.15 1.90 3h61A1 GLN 342 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.89 3h61A1 GLN 342 HG2 -0.11 -0.06 -0.32 -0.04 2.40 1.87 3h61A1 GLN 342 HG3 -0.11 0.11 -0.09 -0.04 2.39 2.25 3h61A1 GLN 342 HE21 -1.48 0.04 -0.20 -0.04 6.97 5.29 3h61A1 GLN 342 HE22 -0.44 -0.04 -0.23 -0.04 7.69 6.94 3h61A1 CYS 343 H -0.02 0.74 0.35 -0.55 8.50 9.02 3h61A1 CYS 343 HA -0.03 0.38 1.21 -0.75 4.58 5.38 3h61A1 CYS 343 HB2 0.01 -0.02 -0.07 -0.04 2.97 2.85 3h61A1 CYS 343 HB3 -0.01 -0.05 0.12 -0.04 2.97 2.99 3h61A1 ILE 344 H -0.06 0.69 0.32 -0.55 8.25 8.65 3h61A1 ILE 344 HA -0.05 0.31 1.01 -0.75 4.18 4.69 3h61A1 ILE 344 HB -0.07 -0.04 0.13 -0.04 1.89 1.88 3h61A1 ILE 344 HG12 -0.07 0.02 -0.15 -0.04 1.49 1.25 3h61A1 ILE 344 HG13 -0.06 0.03 -0.14 -0.04 1.21 1.00 3h61A1 ILE 344 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.68 3h61A1 ILE 344 HD13 -0.09 0.01 -0.23 -0.04 0.88 0.53 3h61A1 ASN 345 H -0.03 0.70 0.38 -0.55 8.53 9.03 3h61A1 ASN 345 HA -0.01 0.02 0.38 -0.75 4.76 4.39 3h61A1 ASN 345 HB2 -0.02 0.08 -0.13 -0.04 2.88 2.77 3h61A1 ASN 345 HB3 -0.01 0.05 0.24 -0.04 2.79 3.03 3h61A1 ASN 345 HD21 -0.00 0.29 0.15 -0.04 7.03 7.42 3h61A1 ASN 345 HD22 -0.00 0.05 0.06 -0.04 7.74 7.81 3h61A1 GLY 346 H -0.02 0.06 -0.54 -0.55 8.43 7.38 3h61A1 GLY 346 HA2 -0.02 -0.03 0.17 -0.51 4.01 3.62 3h61A1 GLY 346 HA3 -0.01 0.08 0.39 -0.51 4.01 3.95 3h61A1 LYS 347 H -0.04 0.40 -0.20 -0.55 8.42 8.03 3h61A1 LYS 347 HA -0.01 0.25 1.00 -0.75 4.32 4.80 3h61A1 LYS 347 HB2 -0.02 0.06 0.03 -0.04 1.87 1.90 3h61A1 LYS 347 HB3 0.00 -0.11 0.02 -0.04 1.79 1.66 3h61A1 LYS 347 HG2 0.01 0.05 -0.06 -0.04 1.46 1.42 3h61A1 LYS 347 HG3 -0.00 0.30 -0.20 -0.04 1.46 1.51 3h61A1 LYS 347 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 3h61A1 LYS 347 HD3 0.03 -0.08 -0.02 -0.04 1.68 1.57 3h61A1 LYS 347 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3h61A1 LYS 347 HE3 0.00 0.06 0.02 -0.04 2.99 3.04 3h61A1 VAL 348 H -0.09 0.32 0.26 -0.55 8.24 8.18 3h61A1 VAL 348 HA -0.33 0.34 1.08 -0.75 4.13 4.47 3h61A1 VAL 348 HB -0.18 -0.11 0.15 -0.04 2.12 1.94 3h61A1 VAL 348 HG13 -0.50 0.02 -0.20 -0.04 0.97 0.25 3h61A1 VAL 348 HG23 -0.33 0.02 -0.12 -0.04 0.95 0.48 3h61A1 LEU 349 H -0.10 0.51 0.35 -0.55 8.37 8.57 3h61A1 LEU 349 HA -0.01 0.23 1.07 -0.75 4.35 4.87 3h61A1 LEU 349 HB2 0.09 -0.02 -0.08 -0.04 1.64 1.60 3h61A1 LEU 349 HB3 0.08 -0.02 0.05 -0.04 1.64 1.71 3h61A1 LEU 349 HG 0.05 0.07 -0.31 -0.04 1.64 1.40 3h61A1 LEU 349 HD13 0.07 0.03 -0.15 -0.04 0.93 0.84 3h61A1 LEU 349 HD23 0.26 -0.02 -0.17 -0.04 0.89 0.92 3h61A1 ILE 350 H -0.01 0.60 0.36 -0.55 8.25 8.66 3h61A1 ILE 350 HA -0.01 0.39 1.03 -0.75 4.18 4.84 3h61A1 ILE 350 HB -0.01 -0.08 0.11 -0.04 1.89 1.87 3h61A1 ILE 350 HG12 -0.04 0.02 -0.23 -0.04 1.49 1.19 3h61A1 ILE 350 HG13 -0.06 -0.01 -0.30 -0.04 1.21 0.80 3h61A1 ILE 350 HG23 0.02 0.00 -0.18 -0.04 0.93 0.73 3h61A1 ILE 350 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 3h61A1 MET 351 H -0.01 0.68 0.37 -0.55 8.47 8.95 3h61A1 MET 351 HA 0.01 0.15 0.58 -0.75 4.52 4.52 3h61A1 MET 351 HB2 -0.03 0.12 0.25 -0.04 2.15 2.45 3h61A1 MET 351 HB3 -0.02 -0.06 -0.10 -0.04 2.03 1.81 3h61A1 MET 351 HG2 -0.10 -0.02 -0.55 -0.04 2.63 1.91 3h61A1 MET 351 HG3 -0.18 0.11 -0.01 -0.04 2.56 2.44 3h61A1 MET 351 HE3 -0.15 -0.00 -0.28 -0.04 2.10 1.63 3h61A1 HIS 352 H 0.04 0.27 0.18 -0.55 8.41 8.35 3h61A1 HIS 352 HA -0.07 0.06 0.33 -0.75 4.63 4.20 3h61A1 HIS 352 HB2 -0.15 0.14 0.08 -0.04 3.26 3.29 3h61A1 HIS 352 HB3 -0.22 0.03 0.31 -0.04 3.20 3.28 3h61A1 HIS 352 HD2 -0.62 0.41 0.09 -0.04 6.97 6.81 3h61A1 HIS 352 HE1 -0.06 -0.09 0.04 -0.04 7.75 7.59 3h61A1 GLY 353 H -0.13 0.61 0.23 -0.55 8.43 8.59 3h61A1 GLY 353 HA2 -0.44 0.08 0.37 -0.51 4.01 3.51 3h61A1 GLY 353 HA3 -0.30 -0.12 -0.11 -0.51 4.01 2.97 3h61A1 GLY 354 H -0.18 0.31 0.12 -0.55 8.43 8.13 3h61A1 GLY 354 HA2 -0.11 0.05 0.22 -0.51 4.01 3.67 3h61A1 GLY 354 HA3 0.10 -0.00 0.18 -0.51 4.01 3.78 3h61A1 LEU 355 H -1.33 0.08 -0.09 -0.55 8.37 6.48 3h61A1 LEU 355 HA -1.27 0.17 0.46 -0.75 4.35 2.96 3h61A1 LEU 355 HB2 -1.69 0.00 -0.06 -0.04 1.64 -0.14 3h61A1 LEU 355 HB3 -0.68 -0.13 0.07 -0.04 1.64 0.87 3h61A1 LEU 355 HG -0.75 0.00 -0.15 -0.04 1.64 0.71 3h61A1 LEU 355 HD13 -0.32 0.01 -0.11 -0.04 0.93 0.47 3h61A1 LEU 355 HD23 -1.08 0.04 -0.20 -0.04 0.89 -0.40 3h61A1 PHE 356 H -0.25 0.14 0.04 -0.55 8.34 7.72 3h61A1 PHE 356 HA -0.08 0.18 0.34 -0.75 4.62 4.31 3h61A1 PHE 356 HB2 -0.05 0.15 0.03 -0.04 3.15 3.23 3h61A1 PHE 356 HB3 -0.02 -0.13 0.02 -0.04 3.06 2.88 3h61A1 PHE 356 HD2 -0.16 -0.06 -0.05 -0.04 7.28 6.97 3h61A1 PHE 356 HE2 -0.19 0.08 -0.08 -0.04 7.38 7.15 3h61A1 PHE 356 HZ -0.03 0.06 -0.11 -0.04 7.32 7.20 3h61A1 SER 357 H 0.17 0.10 0.07 -0.55 8.46 8.26 3h61A1 SER 357 HA 0.09 0.15 0.42 -0.75 4.49 4.40 3h61A1 SER 357 HB2 0.09 -0.06 0.03 -0.04 3.95 3.97 3h61A1 SER 357 HB3 0.06 0.05 0.04 -0.04 3.93 4.04 3h61A1 GLU 358 H 0.15 0.09 -0.26 -0.55 8.60 8.04 3h61A1 GLU 358 HA 0.06 0.17 0.78 -0.75 4.29 4.55 3h61A1 GLU 358 HB2 0.04 -0.01 -0.12 -0.04 2.09 1.96 3h61A1 GLU 358 HB3 0.03 0.08 0.01 -0.04 1.99 2.08 3h61A1 GLU 358 HG2 0.06 -0.18 -0.23 -0.04 2.34 1.95 3h61A1 GLU 358 HG3 0.03 0.04 -0.09 -0.04 2.34 2.28 3h61A1 ASP 359 H 0.05 0.13 0.07 -0.55 8.40 8.11 3h61A1 ASP 359 HA 0.09 0.08 0.55 -0.75 4.63 4.60 3h61A1 ASP 359 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 3h61A1 ASP 359 HB3 0.05 0.05 0.02 -0.04 2.70 2.77 3h61A1 GLY 360 H 0.07 0.15 0.13 -0.55 8.43 8.23 3h61A1 GLY 360 HA2 -0.00 0.06 0.23 -0.51 4.01 3.79 3h61A1 GLY 360 HA3 -0.00 0.13 0.37 -0.51 4.01 4.00 3h61A1 VAL 361 H 0.02 0.07 -0.12 -0.55 8.24 7.66 3h61A1 VAL 361 HA -0.15 0.07 0.57 -0.75 4.13 3.87 3h61A1 VAL 361 HB -0.41 -0.02 0.04 -0.04 2.12 1.69 3h61A1 VAL 361 HG13 -0.83 0.01 -0.13 -0.04 0.97 -0.02 3h61A1 VAL 361 HG23 -0.41 0.02 -0.10 -0.04 0.95 0.42 3h61A1 THR 362 H -0.10 0.07 0.18 -0.55 8.28 7.89 3h61A1 THR 362 HA -0.17 0.34 0.92 -0.75 4.39 4.73 3h61A1 THR 362 HB -0.08 -0.00 0.12 -0.04 4.32 4.31 3h61A1 THR 362 HG23 -0.08 0.09 -0.12 -0.04 1.22 1.07 3h61A1 LEU 363 H -0.09 0.28 0.12 -0.55 8.37 8.13 3h61A1 LEU 363 HA 0.06 0.11 0.39 -0.75 4.35 4.15 3h61A1 LEU 363 HB2 -0.03 -0.00 0.10 -0.04 1.64 1.67 3h61A1 LEU 363 HB3 0.01 0.04 -0.02 -0.04 1.64 1.63 3h61A1 LEU 363 HG -0.08 -0.02 0.06 -0.04 1.64 1.56 3h61A1 LEU 363 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.88 3h61A1 LEU 363 HD23 0.09 0.00 -0.10 -0.04 0.89 0.85 3h61A1 ASP 364 H -0.03 0.12 -0.14 -0.55 8.40 7.80 3h61A1 ASP 364 HA 0.00 0.13 0.47 -0.75 4.63 4.48 3h61A1 ASP 364 HB2 -0.02 0.04 0.08 -0.04 2.71 2.76 3h61A1 ASP 364 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.62 3h61A1 ASP 365 H -0.04 0.03 -0.28 -0.55 8.40 7.57 3h61A1 ASP 365 HA -0.02 0.08 0.44 -0.75 4.63 4.38 3h61A1 ASP 365 HB2 -0.10 0.12 0.12 -0.04 2.71 2.81 3h61A1 ASP 365 HB3 -0.08 0.01 -0.02 -0.04 2.70 2.56 3h61A1 ILE 366 H 0.00 0.37 -0.27 -0.55 8.25 7.81 3h61A1 ILE 366 HA 0.04 0.01 0.40 -0.75 4.18 3.88 3h61A1 ILE 366 HB 0.08 0.12 0.08 -0.04 1.89 2.13 3h61A1 ILE 366 HG12 0.17 -0.04 -0.09 -0.04 1.49 1.48 3h61A1 ILE 366 HG13 0.04 0.06 -0.06 -0.04 1.21 1.22 3h61A1 ILE 366 HG23 0.11 -0.00 -0.23 -0.04 0.93 0.76 3h61A1 ILE 366 HD13 0.32 -0.01 -0.15 -0.04 0.88 1.00 3h61A1 ARG 367 H 0.03 0.53 -0.03 -0.55 8.46 8.44 3h61A1 ARG 367 HA 0.05 -0.13 0.47 -0.75 4.34 3.97 3h61A1 ARG 367 HB2 0.02 0.12 0.16 -0.04 1.90 2.15 3h61A1 ARG 367 HB3 0.03 -0.01 0.03 -0.04 1.80 1.81 3h61A1 ARG 367 HG2 0.03 -0.00 0.08 -0.04 1.67 1.74 3h61A1 ARG 367 HG3 0.02 0.10 -0.00 -0.04 1.67 1.75 3h61A1 ARG 367 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 3h61A1 ARG 367 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 3h61A1 LYS 368 H 0.02 0.30 -0.54 -0.55 8.42 7.64 3h61A1 LYS 368 HA 0.03 0.08 0.37 -0.75 4.32 4.05 3h61A1 LYS 368 HB2 0.01 0.04 0.11 -0.04 1.87 1.98 3h61A1 LYS 368 HB3 0.01 -0.08 0.09 -0.04 1.79 1.77 3h61A1 LYS 368 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 3h61A1 LYS 368 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 3h61A1 LYS 368 HD2 -0.00 -0.03 -0.19 -0.04 1.69 1.43 3h61A1 LYS 368 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.56 3h61A1 LYS 368 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 3h61A1 LYS 368 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 3h61A1 ILE 369 H 0.04 0.37 -0.34 -0.55 8.25 7.77 3h61A1 ILE 369 HA 0.02 -0.09 0.42 -0.75 4.18 3.78 3h61A1 ILE 369 HB 0.05 0.13 0.10 -0.04 1.89 2.13 3h61A1 ILE 369 HG12 0.03 -0.13 0.00 -0.04 1.49 1.36 3h61A1 ILE 369 HG13 0.03 0.27 0.13 -0.04 1.21 1.61 3h61A1 ILE 369 HG23 0.04 -0.04 -0.27 -0.04 0.93 0.62 3h61A1 ILE 369 HD13 0.08 -0.04 -0.09 -0.04 0.88 0.79 3h61A1 GLU 370 H 0.02 0.07 0.19 -0.55 8.60 8.33 3h61A1 GLU 370 HA 0.03 0.15 0.82 -0.75 4.29 4.53 3h61A1 GLU 370 HB2 0.02 0.05 0.14 -0.04 2.09 2.27 3h61A1 GLU 370 HB3 0.00 -0.06 0.21 -0.04 1.99 2.10 3h61A1 GLU 370 HG2 -0.04 -0.01 -0.08 -0.04 2.34 2.16 3h61A1 GLU 370 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 3h61A1 ARG 371 H -0.02 0.26 0.14 -0.55 8.46 8.28 3h61A1 ARG 371 HA -0.03 0.04 0.25 -0.75 4.34 3.84 3h61A1 ARG 371 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 3h61A1 ARG 371 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.75 3h61A1 ARG 371 HG2 0.04 -0.09 0.07 -0.04 1.67 1.65 3h61A1 ARG 371 HG3 -0.08 0.23 -0.23 -0.04 1.67 1.54 3h61A1 ARG 371 HD2 0.09 0.19 -0.04 -0.04 3.22 3.42 3h61A1 ARG 371 HD3 0.11 -0.18 0.05 -0.04 3.22 3.16 3h61A1 ASN 372 H -0.29 -0.03 -0.19 -0.55 8.53 7.47 3h61A1 ASN 372 HA -0.62 0.45 0.46 -0.75 4.76 4.30 3h61A1 ASN 372 HB2 -1.27 -0.05 0.05 -0.04 2.88 1.58 3h61A1 ASN 372 HB3 -2.37 0.09 0.03 -0.04 2.79 0.50 3h61A1 ASN 372 HD21 -0.03 -0.05 0.04 -0.04 7.03 6.95 3h61A1 ASN 372 HD22 -0.24 -0.01 0.05 -0.04 7.74 7.51 3h61A1 ARG 373 H -0.16 0.79 0.43 -0.55 8.46 8.96 3h61A1 ARG 373 HA -0.08 -0.03 0.57 -0.75 4.34 4.05 3h61A1 ARG 373 HB2 -0.03 -0.05 0.06 -0.04 1.90 1.83 3h61A1 ARG 373 HB3 -0.07 0.06 -0.34 -0.04 1.80 1.41 3h61A1 ARG 373 HG2 -0.07 -0.02 -0.52 -0.04 1.67 1.02 3h61A1 ARG 373 HG3 -0.02 0.00 -0.55 -0.04 1.67 1.06 3h61A1 ARG 373 HD2 -0.02 -0.04 -0.10 -0.04 3.22 3.02 3h61A1 ARG 373 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.05 3h61A1 GLN 374 H 0.00 0.05 0.14 -0.55 8.47 8.11 3h61A1 GLN 374 HA 0.06 0.16 0.84 -0.75 4.36 4.66 3h61A1 GLN 374 HB2 0.04 -0.00 0.10 -0.04 2.15 2.25 3h61A1 GLN 374 HB3 0.07 -0.00 0.11 -0.04 2.02 2.16 3h61A1 GLN 374 HG2 0.04 0.02 0.07 -0.04 2.40 2.49 3h61A1 GLN 374 HG3 0.07 -0.06 0.07 -0.04 2.39 2.43 3h61A1 GLN 374 HE21 0.12 0.06 0.00 -0.04 6.97 7.10 3h61A1 GLN 374 HE22 0.05 0.04 -0.12 -0.04 7.69 7.61 3h61A1 PRO 375 HA 0.06 0.11 0.30 -0.51 4.44 4.39 3h61A1 PRO 375 HB2 0.15 0.11 -0.10 -0.04 2.28 2.40 3h61A1 PRO 375 HB3 0.12 0.07 -0.03 -0.04 2.02 2.15 3h61A1 PRO 375 HG2 0.19 -0.04 0.02 -0.04 2.03 2.16 3h61A1 PRO 375 HG3 0.21 0.06 0.02 -0.04 2.03 2.28 3h61A1 PRO 375 HD2 0.11 -0.12 0.22 -0.04 3.68 3.85 3h61A1 PRO 375 HD3 0.09 0.27 0.21 -0.04 3.65 4.18 3h61A1 PRO 376 HA 0.02 0.11 0.59 -0.51 4.44 4.65 3h61A1 PRO 376 HB2 0.02 -0.08 0.14 -0.04 2.28 2.31 3h61A1 PRO 376 HB3 0.02 0.07 0.15 -0.04 2.02 2.21 3h61A1 PRO 376 HG2 0.04 -0.04 -0.06 -0.04 2.03 1.93 3h61A1 PRO 376 HG3 0.04 0.02 0.08 -0.04 2.03 2.12 3h61A1 PRO 376 HD2 0.06 0.01 0.10 -0.04 3.68 3.81 3h61A1 PRO 376 HD3 0.03 0.24 0.14 -0.04 3.65 4.02 3h61A1 ASP 377 H -0.01 0.13 0.15 -0.55 8.40 8.12 3h61A1 ASP 377 HA -0.09 0.22 0.56 -0.75 4.63 4.57 3h61A1 ASP 377 HB2 -0.04 -0.02 0.12 -0.04 2.71 2.72 3h61A1 ASP 377 HB3 -0.09 0.03 0.17 -0.04 2.70 2.77 3h61A1 SER 378 H 0.00 0.20 -0.23 -0.55 8.46 7.88 3h61A1 SER 378 HA 0.00 0.08 0.54 -0.75 4.49 4.35 3h61A1 SER 378 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 3h61A1 SER 378 HB3 -0.01 0.08 -0.20 -0.04 3.93 3.76 3h61A1 GLY 379 H 0.05 0.10 0.10 -0.55 8.43 8.13 3h61A1 GLY 379 HA2 0.06 0.06 0.30 -0.51 4.01 3.92 3h61A1 GLY 379 HA3 0.05 0.25 0.70 -0.51 4.01 4.50 3h61A1 PRO 380 HA 0.45 0.00 0.26 -0.51 4.44 4.65 3h61A1 PRO 380 HB2 0.07 0.11 0.03 -0.04 2.28 2.45 3h61A1 PRO 380 HB3 -0.02 0.06 0.01 -0.04 2.02 2.02 3h61A1 PRO 380 HG2 -0.04 0.12 0.03 -0.04 2.03 2.10 3h61A1 PRO 380 HG3 -0.06 -0.00 0.03 -0.04 2.03 1.95 3h61A1 PRO 380 HD2 0.04 0.19 0.19 -0.04 3.68 4.06 3h61A1 PRO 380 HD3 0.04 0.08 0.18 -0.04 3.65 3.92 3h61A1 MET 381 H 0.10 0.15 -0.15 -0.55 8.47 8.02 3h61A1 MET 381 HA 0.12 0.13 0.34 -0.75 4.52 4.35 3h61A1 MET 381 HB2 0.06 0.03 0.03 -0.04 2.15 2.23 3h61A1 MET 381 HB3 0.07 -0.03 0.03 -0.04 2.03 2.06 3h61A1 MET 381 HG2 0.08 -0.03 -0.23 -0.04 2.63 2.41 3h61A1 MET 381 HG3 0.06 0.04 0.01 -0.04 2.56 2.63 3h61A1 MET 381 HE3 0.02 0.06 -0.03 -0.04 2.10 2.11 3h61A1 CYS 382 H 0.10 0.08 -0.39 -0.55 8.50 7.75 3h61A1 CYS 382 HA 0.23 0.12 0.41 -0.75 4.58 4.58 3h61A1 CYS 382 HB2 0.06 0.25 -0.21 -0.04 2.97 3.03 3h61A1 CYS 382 HB3 0.07 -0.01 -0.25 -0.04 2.97 2.75 3h61A1 ASP 383 H 0.12 0.46 -0.17 -0.55 8.40 8.26 3h61A1 ASP 383 HA 0.08 -0.06 0.28 -0.75 4.63 4.17 3h61A1 ASP 383 HB2 0.03 0.07 0.00 -0.04 2.71 2.78 3h61A1 ASP 383 HB3 -0.25 0.38 -0.09 -0.04 2.70 2.70 3h61A1 LEU 384 H 0.03 0.56 -0.14 -0.55 8.37 8.27 3h61A1 LEU 384 HA -0.25 0.21 0.46 -0.75 4.35 4.02 3h61A1 LEU 384 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 3h61A1 LEU 384 HB3 -0.00 0.04 0.05 -0.04 1.64 1.68 3h61A1 LEU 384 HG 0.14 -0.04 0.03 -0.04 1.64 1.73 3h61A1 LEU 384 HD13 0.18 -0.02 -0.10 -0.04 0.93 0.94 3h61A1 LEU 384 HD23 0.00 0.04 -0.00 -0.04 0.89 0.89 3h61A1 LEU 385 H 0.05 0.38 -0.40 -0.55 8.37 7.85 3h61A1 LEU 385 HA -0.13 0.02 0.70 -0.75 4.35 4.17 3h61A1 LEU 385 HB2 0.11 0.13 0.05 -0.04 1.64 1.89 3h61A1 LEU 385 HB3 -0.32 -0.20 -0.05 -0.04 1.64 1.04 3h61A1 LEU 385 HG 0.03 0.16 0.00 -0.04 1.64 1.79 3h61A1 LEU 385 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.82 3h61A1 LEU 385 HD23 -0.09 -0.06 -0.25 -0.04 0.89 0.45 3h61A1 TRP 386 H 0.11 0.26 -0.11 -0.55 7.97 7.67 3h61A1 TRP 386 HA -0.17 0.20 0.98 -0.75 4.62 4.87 3h61A1 TRP 386 HB2 0.00 0.12 -0.10 -0.04 3.23 3.21 3h61A1 TRP 386 HB3 0.07 -0.02 -0.18 -0.04 3.23 3.06 3h61A1 TRP 386 HD1 -0.01 0.11 -0.05 -0.04 7.22 7.23 3h61A1 TRP 386 HE1 0.00 -0.00 -0.05 -0.04 10.20 10.11 3h61A1 TRP 386 HE3 0.16 0.02 -0.00 -0.04 7.59 7.73 3h61A1 TRP 386 HZ2 -0.01 -0.04 -0.04 -0.04 7.44 7.31 3h61A1 TRP 386 HZ3 0.05 -0.00 -0.00 -0.04 7.13 7.13 3h61A1 TRP 386 HH2 -0.00 -0.04 -0.04 -0.04 7.19 7.07 3h61A1 SER 387 H 0.07 0.44 0.11 -0.55 8.46 8.53 3h61A1 SER 387 HA 0.22 0.08 0.44 -0.75 4.49 4.48 3h61A1 SER 387 HB2 0.29 0.03 0.02 -0.04 3.95 4.25 3h61A1 SER 387 HB3 0.07 -0.19 0.08 -0.04 3.93 3.86 3h61A1 ASP 388 H 0.16 0.39 0.35 -0.55 8.40 8.74 3h61A1 ASP 388 HA 0.06 0.34 0.82 -0.75 4.63 5.09 3h61A1 ASP 388 HB2 -0.03 -0.15 0.02 -0.04 2.71 2.51 3h61A1 ASP 388 HB3 -0.09 0.09 0.05 -0.04 2.70 2.72 3h61A1 PRO 389 HA -1.40 0.18 0.69 -0.51 4.44 3.41 3h61A1 PRO 389 HB2 -0.57 -0.02 -0.06 -0.04 2.28 1.59 3h61A1 PRO 389 HB3 -0.73 -0.00 0.03 -0.04 2.02 1.28 3h61A1 PRO 389 HG2 -0.25 -0.02 -0.01 -0.04 2.03 1.71 3h61A1 PRO 389 HG3 -0.24 0.06 -0.04 -0.04 2.03 1.77 3h61A1 PRO 389 HD2 -0.15 0.12 0.21 -0.04 3.68 3.83 3h61A1 PRO 389 HD3 -0.13 0.25 0.11 -0.04 3.65 3.83 3h61A1 GLN 390 H -0.18 0.66 0.19 -0.55 8.47 8.60 3h61A1 GLN 390 HA -0.08 0.18 0.58 -0.75 4.36 4.29 3h61A1 GLN 390 HB2 -0.03 -0.05 0.01 -0.04 2.15 2.03 3h61A1 GLN 390 HB3 -0.06 0.02 -0.12 -0.04 2.02 1.82 3h61A1 GLN 390 HG2 -0.05 -0.08 -0.65 -0.04 2.40 1.58 3h61A1 GLN 390 HG3 -0.02 0.13 -0.38 -0.04 2.39 2.08 3h61A1 GLN 390 HE21 0.01 -0.04 -0.50 -0.04 6.97 6.40 3h61A1 GLN 390 HE22 0.00 0.27 -0.50 -0.04 7.69 7.42 3h61A1 PRO 391 HA 0.08 0.05 0.59 -0.51 4.44 4.64 3h61A1 PRO 391 HB2 -0.00 0.02 -0.05 -0.04 2.28 2.20 3h61A1 PRO 391 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3h61A1 PRO 391 HG2 -0.02 0.00 0.07 -0.04 2.03 2.05 3h61A1 PRO 391 HG3 -0.03 0.07 0.06 -0.04 2.03 2.09 3h61A1 PRO 391 HD2 -0.03 0.11 0.19 -0.04 3.68 3.91 3h61A1 PRO 391 HD3 -0.04 0.17 0.09 -0.04 3.65 3.83 3h61A1 GLN 392 H -0.01 0.10 -0.13 -0.55 8.47 7.88 3h61A1 GLN 392 HA -0.02 0.13 0.76 -0.75 4.36 4.47 3h61A1 GLN 392 HB2 -0.01 0.01 0.09 -0.04 2.15 2.19 3h61A1 GLN 392 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 3h61A1 GLN 392 HG2 -0.01 0.08 -0.36 -0.04 2.40 2.07 3h61A1 GLN 392 HG3 -0.01 0.03 -0.08 -0.04 2.39 2.29 3h61A1 GLN 392 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 3h61A1 GLN 392 HE22 -0.01 0.04 -0.09 -0.04 7.69 7.59 3h61A1 ASN 393 H -0.02 0.12 0.17 -0.55 8.53 8.25 3h61A1 ASN 393 HA -0.03 -0.14 0.49 -0.75 4.76 4.32 3h61A1 ASN 393 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 3h61A1 ASN 393 HB3 -0.00 0.02 0.04 -0.04 2.79 2.80 3h61A1 ASN 393 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 3h61A1 ASN 393 HD22 -0.01 0.03 0.06 -0.04 7.74 7.78 3h61A1 GLY 394 H 0.02 -0.05 0.23 -0.55 8.43 8.08 3h61A1 GLY 394 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 3h61A1 GLY 394 HA3 0.02 0.27 0.84 -0.51 4.01 4.63 3h61A1 ARG 395 H 0.04 0.26 0.22 -0.55 8.46 8.43 3h61A1 ARG 395 HA 0.08 0.32 0.82 -0.75 4.34 4.81 3h61A1 ARG 395 HB2 0.06 -0.06 0.06 -0.04 1.90 1.91 3h61A1 ARG 395 HB3 0.07 0.05 0.01 -0.04 1.80 1.90 3h61A1 ARG 395 HG2 0.14 0.07 0.06 -0.04 1.67 1.89 3h61A1 ARG 395 HG3 0.09 -0.16 -0.26 -0.04 1.67 1.30 3h61A1 ARG 395 HD2 0.07 -0.04 -0.08 -0.04 3.22 3.12 3h61A1 ARG 395 HD3 0.08 0.01 -0.03 -0.04 3.22 3.25 3h61A1 SER 396 H 0.05 0.54 0.26 -0.55 8.46 8.76 3h61A1 SER 396 HA 0.02 0.18 0.94 -0.75 4.49 4.87 3h61A1 SER 396 HB2 0.01 -0.05 -0.04 -0.04 3.95 3.83 3h61A1 SER 396 HB3 0.01 0.08 0.02 -0.04 3.93 4.00 3h61A1 ILE 397 H 0.02 0.13 0.11 -0.55 8.25 7.96 3h61A1 ILE 397 HA 0.02 0.09 0.57 -0.75 4.18 4.10 3h61A1 ILE 397 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 3h61A1 ILE 397 HG12 0.01 0.04 0.03 -0.04 1.49 1.53 3h61A1 ILE 397 HG13 0.01 -0.07 0.07 -0.04 1.21 1.18 3h61A1 ILE 397 HG23 0.00 0.04 -0.14 -0.04 0.93 0.78 3h61A1 ILE 397 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 3h61A1 SER 398 H 0.02 0.38 0.16 -0.55 8.46 8.48 3h61A1 SER 398 HA 0.03 0.05 0.31 -0.75 4.49 4.12 3h61A1 SER 398 HB2 0.07 -0.01 -0.39 -0.04 3.95 3.58 3h61A1 SER 398 HB3 0.03 0.09 -0.16 -0.04 3.93 3.85 3h61A1 LYS 399 H 0.02 0.18 0.13 -0.55 8.42 8.18 3h61A1 LYS 399 HA 0.01 0.12 0.52 -0.75 4.32 4.21 3h61A1 LYS 399 HB2 0.01 0.02 0.03 -0.04 1.87 1.89 3h61A1 LYS 399 HB3 0.01 0.02 0.11 -0.04 1.79 1.88 3h61A1 LYS 399 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 3h61A1 LYS 399 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 3h61A1 LYS 399 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 3h61A1 LYS 399 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3h61A1 LYS 399 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 3h61A1 LYS 399 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 3h61A1 ARG 400 H 0.05 0.05 -0.40 -0.55 8.46 7.60 3h61A1 ARG 400 HA 0.06 0.14 0.55 -0.75 4.34 4.34 3h61A1 ARG 400 HB2 0.15 0.08 -0.01 -0.04 1.90 2.07 3h61A1 ARG 400 HB3 0.25 0.00 0.08 -0.04 1.80 2.10 3h61A1 ARG 400 HG2 0.12 -0.01 -0.03 -0.04 1.67 1.72 3h61A1 ARG 400 HG3 0.11 -0.12 -0.02 -0.04 1.67 1.60 3h61A1 ARG 400 HD2 0.47 0.16 0.02 -0.04 3.22 3.83 3h61A1 ARG 400 HD3 0.52 -0.05 0.02 -0.04 3.22 3.67 3h61A1 GLY 401 H -0.02 0.33 -0.44 -0.55 8.43 7.76 3h61A1 GLY 401 HA2 -0.05 0.01 0.24 -0.51 4.01 3.70 3h61A1 GLY 401 HA3 -0.08 0.15 0.62 -0.51 4.01 4.18 3h61A1 VAL 402 H -0.12 0.19 -0.24 -0.55 8.24 7.52 3h61A1 VAL 402 HA -0.15 0.12 0.64 -0.75 4.13 3.99 3h61A1 VAL 402 HB -0.42 0.09 -0.18 -0.04 2.12 1.56 3h61A1 VAL 402 HG13 -1.07 0.01 -0.24 -0.04 0.97 -0.37 3h61A1 VAL 402 HG23 -0.36 0.05 -0.03 -0.04 0.95 0.57 3h61A1 SER 403 H -0.07 0.15 0.09 -0.55 8.46 8.09 3h61A1 SER 403 HA 0.04 -0.05 0.24 -0.75 4.49 3.96 3h61A1 SER 403 HB2 0.12 0.01 -0.31 -0.04 3.95 3.73 3h61A1 SER 403 HB3 0.17 0.28 -0.15 -0.04 3.93 4.19 3h61A1 CYS 404 H 0.11 0.20 0.14 -0.55 8.50 8.40 3h61A1 CYS 404 HA 0.06 0.11 0.94 -0.75 4.58 4.94 3h61A1 CYS 404 HB2 0.08 0.14 0.07 -0.04 2.97 3.22 3h61A1 CYS 404 HB3 0.07 -0.09 -0.23 -0.04 2.97 2.68 3h61A1 GLN 405 H 0.06 0.62 0.23 -0.55 8.47 8.83 3h61A1 GLN 405 HA 0.03 0.45 0.91 -0.75 4.36 4.99 3h61A1 GLN 405 HB2 0.01 -0.14 0.02 -0.04 2.15 1.99 3h61A1 GLN 405 HB3 -0.06 0.04 -0.18 -0.04 2.02 1.78 3h61A1 GLN 405 HG2 -0.02 0.11 -0.08 -0.04 2.40 2.37 3h61A1 GLN 405 HG3 0.02 -0.09 -0.18 -0.04 2.39 2.10 3h61A1 GLN 405 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 3h61A1 GLN 405 HE22 0.01 -0.09 -0.02 -0.04 7.69 7.54 3h61A1 PHE 406 H -0.37 0.54 0.25 -0.55 8.34 8.21 3h61A1 PHE 406 HA 0.04 0.21 1.07 -0.75 4.62 5.18 3h61A1 PHE 406 HB2 0.04 -0.05 -0.03 -0.04 3.15 3.08 3h61A1 PHE 406 HB3 0.02 0.05 -0.25 -0.04 3.06 2.84 3h61A1 PHE 406 HD2 0.07 0.05 -0.26 -0.04 7.28 7.10 3h61A1 PHE 406 HE2 0.01 0.10 -0.28 -0.04 7.38 7.17 3h61A1 PHE 406 HZ -0.08 0.17 -0.11 -0.04 7.32 7.26 3h61A1 GLY 407 H 0.11 0.50 0.31 -0.55 8.43 8.81 3h61A1 GLY 407 HA2 -0.05 0.39 0.53 -0.51 4.01 4.36 3h61A1 GLY 407 HA3 -0.04 0.08 0.36 -0.51 4.01 3.90 3h61A1 PRO 408 HA -0.80 0.10 0.41 -0.51 4.44 3.64 3h61A1 PRO 408 HB2 -0.13 0.05 -0.02 -0.04 2.28 2.13 3h61A1 PRO 408 HB3 -0.28 -0.01 0.15 -0.04 2.02 1.84 3h61A1 PRO 408 HG2 -0.11 -0.01 0.07 -0.04 2.03 1.94 3h61A1 PRO 408 HG3 -0.14 0.11 0.14 -0.04 2.03 2.10 3h61A1 PRO 408 HD2 -0.13 0.01 -0.38 -0.04 3.68 3.13 3h61A1 PRO 408 HD3 -0.24 0.40 0.02 -0.04 3.65 3.79 3h61A1 ASP 409 H -0.07 0.09 -0.17 -0.55 8.40 7.70 3h61A1 ASP 409 HA 0.01 0.15 0.57 -0.75 4.63 4.60 3h61A1 ASP 409 HB2 0.02 0.07 0.02 -0.04 2.71 2.78 3h61A1 ASP 409 HB3 -0.00 0.06 0.10 -0.04 2.70 2.82 3h61A1 VAL 410 H 0.06 0.17 -0.25 -0.55 8.24 7.67 3h61A1 VAL 410 HA 0.10 0.04 0.39 -0.75 4.13 3.90 3h61A1 VAL 410 HB 0.27 0.23 0.05 -0.04 2.12 2.63 3h61A1 VAL 410 HG13 0.05 0.01 -0.19 -0.04 0.97 0.79 3h61A1 VAL 410 HG23 0.13 -0.02 0.02 -0.04 0.95 1.03 3h61A1 THR 411 H 0.16 0.36 -0.18 -0.55 8.28 8.07 3h61A1 THR 411 HA 0.17 0.03 0.37 -0.75 4.39 4.20 3h61A1 THR 411 HB 0.24 0.07 0.08 -0.04 4.32 4.67 3h61A1 THR 411 HG23 0.26 0.01 -0.17 -0.04 1.22 1.28 3h61A1 LYS 412 H 0.09 0.57 -0.12 -0.55 8.42 8.40 3h61A1 LYS 412 HA 0.10 0.09 0.36 -0.75 4.32 4.12 3h61A1 LYS 412 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 3h61A1 LYS 412 HB3 0.05 -0.01 0.16 -0.04 1.79 1.94 3h61A1 LYS 412 HG2 0.04 -0.02 -0.14 -0.04 1.46 1.30 3h61A1 LYS 412 HG3 0.05 0.04 0.05 -0.04 1.46 1.56 3h61A1 LYS 412 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 3h61A1 LYS 412 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3h61A1 LYS 412 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3h61A1 LYS 412 HE3 0.04 0.06 0.01 -0.04 2.99 3.06 3h61A1 ALA 413 H 0.09 0.46 -0.24 -0.55 8.40 8.16 3h61A1 ALA 413 HA 0.05 0.04 0.43 -0.75 4.34 4.10 3h61A1 ALA 413 HB3 0.07 -0.00 0.11 -0.04 1.41 1.54 3h61A1 PHE 414 H 0.24 0.53 -0.14 -0.55 8.34 8.42 3h61A1 PHE 414 HA 0.03 -0.01 0.49 -0.75 4.62 4.37 3h61A1 PHE 414 HB2 0.06 -0.06 0.10 -0.04 3.15 3.21 3h61A1 PHE 414 HB3 0.05 0.13 0.11 -0.04 3.06 3.31 3h61A1 PHE 414 HD2 0.07 -0.01 -0.16 -0.04 7.28 7.15 3h61A1 PHE 414 HE2 0.05 -0.01 -0.21 -0.04 7.38 7.16 3h61A1 PHE 414 HZ 0.13 -0.02 -0.21 -0.04 7.32 7.18 3h61A1 LEU 415 H 0.21 0.64 -0.12 -0.55 8.37 8.56 3h61A1 LEU 415 HA 0.05 -0.02 0.34 -0.75 4.35 3.97 3h61A1 LEU 415 HB2 0.11 0.03 0.07 -0.04 1.64 1.81 3h61A1 LEU 415 HB3 0.09 0.27 -0.11 -0.04 1.64 1.85 3h61A1 LEU 415 HG 0.25 0.08 -0.03 -0.04 1.64 1.90 3h61A1 LEU 415 HD13 0.18 0.05 -0.15 -0.04 0.93 0.96 3h61A1 LEU 415 HD23 0.20 -0.04 -0.36 -0.04 0.89 0.65 3h61A1 GLU 416 H 0.04 0.50 -0.18 -0.55 8.60 8.40 3h61A1 GLU 416 HA -0.00 0.08 0.50 -0.75 4.29 4.11 3h61A1 GLU 416 HB2 0.01 0.04 0.19 -0.04 2.09 2.29 3h61A1 GLU 416 HB3 0.00 -0.06 0.05 -0.04 1.99 1.93 3h61A1 GLU 416 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 3h61A1 GLU 416 HG3 0.04 0.19 0.12 -0.04 2.34 2.64 3h61A1 GLU 417 H -0.07 0.53 -0.09 -0.55 8.60 8.43 3h61A1 GLU 417 HA -0.06 0.01 0.33 -0.75 4.29 3.81 3h61A1 GLU 417 HB2 -0.06 -0.04 0.12 -0.04 2.09 2.07 3h61A1 GLU 417 HB3 -0.17 0.08 0.11 -0.04 1.99 1.97 3h61A1 GLU 417 HG2 -0.13 -0.03 -0.18 -0.04 2.34 1.96 3h61A1 GLU 417 HG3 -0.07 -0.02 0.06 -0.04 2.34 2.28 3h61A1 ASN 418 H -0.22 0.38 -0.41 -0.55 8.53 7.74 3h61A1 ASN 418 HA -0.15 0.08 0.68 -0.75 4.76 4.62 3h61A1 ASN 418 HB2 -0.46 0.17 0.06 -0.04 2.88 2.61 3h61A1 ASN 418 HB3 -0.22 -0.06 0.11 -0.04 2.79 2.57 3h61A1 ASN 418 HD21 -0.77 0.22 0.13 -0.04 7.03 6.57 3h61A1 ASN 418 HD22 -1.50 0.37 0.09 -0.04 7.74 6.65 3h61A1 ASN 419 H -0.07 0.31 -0.41 -0.55 8.53 7.82 3h61A1 ASN 419 HA -0.02 0.02 0.32 -0.75 4.76 4.33 3h61A1 ASN 419 HB2 -0.03 0.05 -0.12 -0.04 2.88 2.74 3h61A1 ASN 419 HB3 -0.02 -0.04 0.21 -0.04 2.79 2.90 3h61A1 ASN 419 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.90 3h61A1 ASN 419 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.57 3h61A1 LEU 420 H -0.02 0.40 -0.06 -0.55 8.37 8.15 3h61A1 LEU 420 HA 0.00 0.28 0.96 -0.75 4.35 4.84 3h61A1 LEU 420 HB2 0.05 -0.11 -0.08 -0.04 1.64 1.46 3h61A1 LEU 420 HB3 0.03 0.04 -0.06 -0.04 1.64 1.62 3h61A1 LEU 420 HG -0.04 0.17 -0.38 -0.04 1.64 1.34 3h61A1 LEU 420 HD13 0.09 -0.04 -0.18 -0.04 0.93 0.76 3h61A1 LEU 420 HD23 -0.00 0.04 -0.45 -0.04 0.89 0.43 3h61A1 ASP 421 H 0.02 0.72 0.40 -0.55 8.40 9.00 3h61A1 ASP 421 HA 0.10 0.11 0.77 -0.75 4.63 4.85 3h61A1 ASP 421 HB2 0.12 0.07 0.13 -0.04 2.71 2.98 3h61A1 ASP 421 HB3 0.24 -0.04 -0.02 -0.04 2.70 2.84 3h61A1 TYR 422 H -0.04 0.39 0.35 -0.55 8.29 8.43 3h61A1 TYR 422 HA 0.10 0.08 0.47 -0.75 4.56 4.45 3h61A1 TYR 422 HB2 0.08 0.05 0.23 -0.04 3.06 3.37 3h61A1 TYR 422 HB3 0.07 0.12 -0.04 -0.04 2.98 3.08 3h61A1 TYR 422 HD2 0.05 0.06 -0.23 -0.04 7.15 6.98 3h61A1 TYR 422 HE2 0.01 -0.01 -0.15 -0.04 6.85 6.65 3h61A1 ILE 423 H 0.24 0.65 0.35 -0.55 8.25 8.94 3h61A1 ILE 423 HA -0.05 0.24 1.15 -0.75 4.18 4.77 3h61A1 ILE 423 HB 0.01 0.11 0.04 -0.04 1.89 2.01 3h61A1 ILE 423 HG12 0.15 0.15 0.19 -0.04 1.49 1.93 3h61A1 ILE 423 HG13 0.11 -0.06 -0.14 -0.04 1.21 1.08 3h61A1 ILE 423 HG23 0.06 -0.04 -0.13 -0.04 0.93 0.78 3h61A1 ILE 423 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 3h61A1 ILE 424 H -0.00 0.65 0.36 -0.55 8.25 8.71 3h61A1 ILE 424 HA 0.15 0.18 1.00 -0.75 4.18 4.76 3h61A1 ILE 424 HB 0.02 -0.06 0.05 -0.04 1.89 1.86 3h61A1 ILE 424 HG12 0.28 0.02 -0.10 -0.04 1.49 1.66 3h61A1 ILE 424 HG13 0.03 -0.06 -0.35 -0.04 1.21 0.79 3h61A1 ILE 424 HG23 0.10 0.00 -0.17 -0.04 0.93 0.82 3h61A1 ILE 424 HD13 0.07 -0.00 -0.16 -0.04 0.88 0.75 3h61A1 ARG 425 H 0.07 0.75 0.40 -0.55 8.46 9.13 3h61A1 ARG 425 HA -0.01 0.38 0.81 -0.75 4.34 4.77 3h61A1 ARG 425 HB2 -0.05 0.24 -0.00 -0.04 1.90 2.05 3h61A1 ARG 425 HB3 -0.02 -0.11 -0.20 -0.04 1.80 1.43 3h61A1 ARG 425 HG2 0.08 -0.14 -0.13 -0.04 1.67 1.45 3h61A1 ARG 425 HG3 0.05 0.01 -0.09 -0.04 1.67 1.60 3h61A1 ARG 425 HD2 -0.00 -0.20 -0.17 -0.04 3.22 2.81 3h61A1 ARG 425 HD3 0.01 -0.04 -0.18 -0.04 3.22 2.96 3h61A1 SER 426 H -0.16 0.75 0.33 -0.55 8.46 8.83 3h61A1 SER 426 HA 0.05 0.12 0.99 -0.75 4.49 4.90 3h61A1 SER 426 HB2 -0.12 0.13 0.32 -0.04 3.95 4.24 3h61A1 SER 426 HB3 0.06 -0.36 0.44 -0.04 3.93 4.03 3h61A1 HIS 427 H 0.05 -0.01 0.23 -0.55 8.41 8.14 3h61A1 HIS 427 HA -0.07 -0.12 0.38 -0.75 4.63 4.06 3h61A1 HIS 427 HB2 -0.89 0.09 -0.28 -0.04 3.26 2.14 3h61A1 HIS 427 HB3 -0.24 0.37 -0.16 -0.04 3.20 3.13 3h61A1 HIS 427 HD2 -0.04 0.29 -0.14 -0.04 6.97 7.04 3h61A1 HIS 427 HE1 -0.55 -0.12 0.10 -0.04 7.75 7.13 3h61A1 GLU 428 H -0.01 0.23 -0.52 -0.55 8.60 7.76 3h61A1 GLU 428 HA -0.29 0.08 0.70 -0.75 4.29 4.02 3h61A1 GLU 428 HB2 -0.14 0.02 -0.04 -0.04 2.09 1.88 3h61A1 GLU 428 HB3 -0.21 0.02 -0.04 -0.04 1.99 1.71 3h61A1 GLU 428 HG2 -0.22 0.01 0.06 -0.04 2.34 2.14 3h61A1 GLU 428 HG3 -0.16 0.11 -0.29 -0.04 2.34 1.95 3h61A1 VAL 429 H -0.53 0.13 0.08 -0.55 8.24 7.37 3h61A1 VAL 429 HA -1.82 0.07 0.56 -0.75 4.13 2.20 3h61A1 VAL 429 HB -1.13 -0.02 0.04 -0.04 2.12 0.97 3h61A1 VAL 429 HG13 -0.34 0.00 0.02 -0.04 0.97 0.61 3h61A1 VAL 429 HG23 -0.40 0.00 -0.11 -0.04 0.95 0.40 3h61A1 LYS 430 H -0.37 0.26 0.12 -0.55 8.42 7.87 3h61A1 LYS 430 HA -0.20 0.17 0.77 -0.75 4.32 4.30 3h61A1 LYS 430 HB2 -0.11 -0.05 -0.16 -0.04 1.87 1.50 3h61A1 LYS 430 HB3 -0.20 0.02 -0.11 -0.04 1.79 1.47 3h61A1 LYS 430 HG2 -0.17 0.13 -0.57 -0.04 1.46 0.82 3h61A1 LYS 430 HG3 -0.11 -0.01 -0.41 -0.04 1.46 0.89 3h61A1 LYS 430 HD2 -0.17 -0.04 -0.12 -0.04 1.69 1.32 3h61A1 LYS 430 HD3 -0.18 0.12 -0.04 -0.04 1.68 1.53 3h61A1 LYS 430 HE2 -0.15 0.05 -0.26 -0.04 2.99 2.58 3h61A1 LYS 430 HE3 -0.12 -0.03 -0.16 -0.04 2.99 2.64 3h61A1 ALA 431 H -0.15 0.20 0.10 -0.55 8.40 8.01 3h61A1 ALA 431 HA -0.09 0.06 0.37 -0.75 4.34 3.92 3h61A1 ALA 431 HB3 -0.09 0.03 0.10 -0.04 1.41 1.40 3h61A1 GLU 432 H -0.19 0.07 -0.21 -0.55 8.60 7.72 3h61A1 GLU 432 HA -0.08 0.17 0.78 -0.75 4.29 4.40 3h61A1 GLU 432 HB2 -0.44 0.07 0.06 -0.04 2.09 1.74 3h61A1 GLU 432 HB3 -0.23 0.04 0.11 -0.04 1.99 1.87 3h61A1 GLU 432 HG2 -0.16 -0.09 -0.05 -0.04 2.34 2.00 3h61A1 GLU 432 HG3 -0.21 0.02 0.02 -0.04 2.34 2.12 3h61A1 GLY 433 H -0.08 0.37 -0.39 -0.55 8.43 7.78 3h61A1 GLY 433 HA2 0.08 0.14 0.29 -0.51 4.01 4.00 3h61A1 GLY 433 HA3 0.06 0.11 0.10 -0.51 4.01 3.77 3h61A1 TYR 434 H -0.26 0.13 -0.38 -0.55 8.29 7.24 3h61A1 TYR 434 HA -0.03 0.28 0.61 -0.75 4.56 4.66 3h61A1 TYR 434 HB2 -0.22 0.10 0.10 -0.04 3.06 3.01 3h61A1 TYR 434 HB3 -0.03 0.03 -0.21 -0.04 2.98 2.73 3h61A1 TYR 434 HD2 -0.62 0.06 -0.31 -0.04 7.15 6.25 3h61A1 TYR 434 HE2 -0.38 0.01 -0.10 -0.04 6.85 6.35 3h61A1 GLU 435 H 0.02 0.66 0.35 -0.55 8.60 9.08 3h61A1 GLU 435 HA -0.33 0.08 0.50 -0.75 4.29 3.78 3h61A1 GLU 435 HB2 -0.20 0.03 -0.08 -0.04 2.09 1.80 3h61A1 GLU 435 HB3 -0.11 0.00 -0.01 -0.04 1.99 1.84 3h61A1 GLU 435 HG2 -0.11 -0.02 -0.27 -0.04 2.34 1.90 3h61A1 GLU 435 HG3 -0.16 -0.01 0.04 -0.04 2.34 2.17 3h61A1 VAL 436 H -0.09 0.19 0.07 -0.55 8.24 7.86 3h61A1 VAL 436 HA 0.04 0.25 1.01 -0.75 4.13 4.68 3h61A1 VAL 436 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 3h61A1 VAL 436 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 3h61A1 VAL 436 HG23 0.16 0.01 -0.14 -0.04 0.95 0.94 3h61A1 ALA 437 H -0.04 0.87 0.17 -0.55 8.40 8.86 3h61A1 ALA 437 HA -0.02 0.12 0.68 -0.75 4.34 4.37 3h61A1 ALA 437 HB3 -0.20 0.03 0.01 -0.04 1.41 1.21 3h61A1 HIS 438 H 0.21 0.20 0.16 -0.55 8.41 8.43 3h61A1 HIS 438 HA 0.02 0.07 0.38 -0.75 4.63 4.35 3h61A1 HIS 438 HB2 0.07 0.04 -0.20 -0.04 3.26 3.14 3h61A1 HIS 438 HB3 0.07 0.04 0.20 -0.04 3.20 3.47 3h61A1 HIS 438 HD2 -0.03 -0.04 0.09 -0.04 6.97 6.95 3h61A1 HIS 438 HE1 -0.12 0.14 -0.16 -0.04 7.75 7.57 3h61A1 GLY 439 H 0.08 0.07 -0.22 -0.55 8.43 7.81 3h61A1 GLY 439 HA2 0.04 0.03 0.25 -0.51 4.01 3.81 3h61A1 GLY 439 HA3 0.05 0.07 0.31 -0.51 4.01 3.93 3h61A1 GLY 440 H 0.06 0.27 -0.53 -0.55 8.43 7.69 3h61A1 GLY 440 HA2 0.00 -0.03 0.23 -0.51 4.01 3.70 3h61A1 GLY 440 HA3 0.01 0.22 0.79 -0.51 4.01 4.51 3h61A1 ARG 441 H 0.12 0.30 -0.16 -0.55 8.46 8.16 3h61A1 ARG 441 HA 0.19 0.20 0.44 -0.75 4.34 4.42 3h61A1 ARG 441 HB2 0.22 -0.01 0.12 -0.04 1.90 2.19 3h61A1 ARG 441 HB3 0.21 -0.09 0.04 -0.04 1.80 1.92 3h61A1 ARG 441 HG2 0.14 0.13 0.01 -0.04 1.67 1.91 3h61A1 ARG 441 HG3 0.11 0.02 -0.06 -0.04 1.67 1.70 3h61A1 ARG 441 HD2 0.12 0.02 0.07 -0.04 3.22 3.38 3h61A1 ARG 441 HD3 0.13 -0.09 -0.06 -0.04 3.22 3.15 3h61A1 CYS 442 H 0.09 0.37 -0.20 -0.55 8.50 8.22 3h61A1 CYS 442 HA 0.14 0.24 0.95 -0.75 4.58 5.16 3h61A1 CYS 442 HB2 0.10 -0.03 -0.21 -0.04 2.97 2.80 3h61A1 CYS 442 HB3 -0.31 -0.17 -0.07 -0.04 2.97 2.39 3h61A1 VAL 443 H 0.19 0.75 0.24 -0.55 8.24 8.86 3h61A1 VAL 443 HA 0.12 0.12 0.92 -0.75 4.13 4.53 3h61A1 VAL 443 HB 0.26 0.04 0.25 -0.04 2.12 2.63 3h61A1 VAL 443 HG13 0.35 -0.01 -0.17 -0.04 0.97 1.10 3h61A1 VAL 443 HG23 0.15 -0.01 -0.05 -0.04 0.95 1.01 3h61A1 THR 444 H 0.07 0.51 0.35 -0.55 8.28 8.66 3h61A1 THR 444 HA 0.07 0.42 0.97 -0.75 4.39 5.09 3h61A1 THR 444 HB -0.01 -0.19 0.07 -0.04 4.32 4.15 3h61A1 THR 444 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 3h61A1 VAL 445 H 0.12 0.74 0.39 -0.55 8.24 8.94 3h61A1 VAL 445 HA 0.22 0.22 0.91 -0.75 4.13 4.72 3h61A1 VAL 445 HB 0.23 -0.01 -0.11 -0.04 2.12 2.18 3h61A1 VAL 445 HG13 0.10 0.01 -0.18 -0.04 0.97 0.86 3h61A1 VAL 445 HG23 0.19 -0.01 -0.17 -0.04 0.95 0.92 3h61A1 PHE 446 H 0.22 0.68 0.29 -0.55 8.34 8.98 3h61A1 PHE 446 HA 0.04 -0.07 0.99 -0.75 4.62 4.83 3h61A1 PHE 446 HB2 -0.03 0.16 -0.15 -0.04 3.15 3.10 3h61A1 PHE 446 HB3 -0.03 0.01 0.14 -0.04 3.06 3.15 3h61A1 PHE 446 HD2 -0.04 0.04 -0.09 -0.04 7.28 7.15 3h61A1 PHE 446 HE2 -0.07 0.09 -0.07 -0.04 7.38 7.29 3h61A1 PHE 446 HZ -0.51 -0.02 -0.07 -0.04 7.32 6.67 3h61A1 SER 447 H -0.42 0.25 0.04 -0.55 8.46 7.78 3h61A1 SER 447 HA 0.05 0.17 0.96 -0.75 4.49 4.92 3h61A1 SER 447 HB2 0.09 0.21 -0.11 -0.04 3.95 4.10 3h61A1 SER 447 HB3 0.33 -0.02 0.13 -0.04 3.93 4.33 3h61A1 ALA 448 H -0.60 0.03 -0.26 -0.55 8.40 7.04 3h61A1 ALA 448 HA 0.05 0.21 0.83 -0.75 4.34 4.68 3h61A1 ALA 448 HB3 -0.04 -0.04 -0.12 -0.04 1.41 1.17 3h61A1 PRO 449 HA 0.04 0.18 0.13 -0.51 4.44 4.27 3h61A1 PRO 449 HB2 0.00 -0.10 -0.08 -0.04 2.28 2.06 3h61A1 PRO 449 HB3 -0.27 0.11 -0.09 -0.04 2.02 1.72 3h61A1 PRO 449 HG2 0.14 -0.06 -0.06 -0.04 2.03 2.00 3h61A1 PRO 449 HG3 0.18 0.13 -0.26 -0.04 2.03 2.03 3h61A1 PRO 449 HD2 0.16 0.06 0.14 -0.04 3.68 4.01 3h61A1 PRO 449 HD3 -0.00 0.24 -0.21 -0.04 3.65 3.64 3h61A1 ASN 450 H 0.07 0.75 0.16 -0.55 8.53 8.96 3h61A1 ASN 450 HA 0.09 -0.25 0.31 -0.75 4.76 4.16 3h61A1 ASN 450 HB2 0.06 0.06 -0.04 -0.04 2.88 2.92 3h61A1 ASN 450 HB3 0.10 0.10 0.02 -0.04 2.79 2.97 3h61A1 ASN 450 HD21 0.04 0.21 -0.15 -0.04 7.03 7.09 3h61A1 ASN 450 HD22 0.07 0.03 -0.03 -0.04 7.74 7.76 3h61A1 TYR 451 H 0.27 0.09 -0.11 -0.55 8.29 7.99 3h61A1 TYR 451 HA 0.12 0.11 0.13 -0.75 4.56 4.17 3h61A1 TYR 451 HB2 0.32 0.24 0.04 -0.04 3.06 3.62 3h61A1 TYR 451 HB3 0.09 -0.10 0.09 -0.04 2.98 3.03 3h61A1 TYR 451 HD2 0.08 0.00 -0.08 -0.04 7.15 7.11 3h61A1 TYR 451 HE2 -0.26 0.02 -0.06 -0.04 6.85 6.51 3h61A1 CYS 452 H -0.30 0.17 0.14 -0.55 8.50 7.97 3h61A1 CYS 452 HA -0.22 0.03 0.33 -0.75 4.58 3.97 3h61A1 CYS 452 HB2 -0.47 0.05 -0.13 -0.04 2.97 2.38 3h61A1 CYS 452 HB3 -0.23 0.06 0.23 -0.04 2.97 2.99 3h61A1 ASP 453 H 0.03 0.40 -0.18 -0.55 8.40 8.11 3h61A1 ASP 453 HA 0.09 0.08 0.29 -0.75 4.63 4.34 3h61A1 ASP 453 HB2 0.04 0.17 -0.06 -0.04 2.71 2.82 3h61A1 ASP 453 HB3 0.07 -0.01 0.22 -0.04 2.70 2.94 3h61A1 GLN 454 H 0.01 0.26 -0.54 -0.55 8.47 7.65 3h61A1 GLN 454 HA 0.01 0.22 0.95 -0.75 4.36 4.79 3h61A1 GLN 454 HB2 -0.01 0.02 -0.07 -0.04 2.15 2.05 3h61A1 GLN 454 HB3 0.01 -0.05 -0.13 -0.04 2.02 1.81 3h61A1 GLN 454 HG2 -0.00 -0.01 -0.04 -0.04 2.40 2.30 3h61A1 GLN 454 HG3 -0.01 0.15 -0.30 -0.04 2.39 2.19 3h61A1 GLN 454 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.83 3h61A1 GLN 454 HE22 -0.05 0.11 0.01 -0.04 7.69 7.72 3h61A1 MET 455 H 0.07 0.45 0.02 -0.55 8.47 8.46 3h61A1 MET 455 HA 0.04 0.15 0.37 -0.75 4.52 4.33 3h61A1 MET 455 HB2 0.19 -0.12 0.13 -0.04 2.15 2.31 3h61A1 MET 455 HB3 0.06 -0.02 0.01 -0.04 2.03 2.03 3h61A1 MET 455 HG2 0.17 0.06 -0.01 -0.04 2.63 2.80 3h61A1 MET 455 HG3 0.33 -0.04 -0.01 -0.04 2.56 2.80 3h61A1 MET 455 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.98 3h61A1 GLY 456 H 0.05 0.00 -0.29 -0.55 8.43 7.65 3h61A1 GLY 456 HA2 0.02 0.02 0.22 -0.51 4.01 3.76 3h61A1 GLY 456 HA3 0.01 0.15 0.29 -0.51 4.01 3.94 3h61A1 ASN 457 H 0.05 -0.16 -0.33 -0.55 8.53 7.53 3h61A1 ASN 457 HA -0.02 0.18 0.54 -0.75 4.76 4.70 3h61A1 ASN 457 HB2 -0.02 0.39 0.08 -0.04 2.88 3.30 3h61A1 ASN 457 HB3 -0.04 -0.07 -0.06 -0.04 2.79 2.58 3h61A1 ASN 457 HD21 0.34 0.41 -0.05 -0.04 7.03 7.68 3h61A1 ASN 457 HD22 0.17 0.53 -0.16 -0.04 7.74 8.23 3h61A1 LYS 458 H -0.04 0.56 0.35 -0.55 8.42 8.74 3h61A1 LYS 458 HA -0.07 0.05 0.86 -0.75 4.32 4.40 3h61A1 LYS 458 HB2 -0.04 -0.06 -0.13 -0.04 1.87 1.61 3h61A1 LYS 458 HB3 -0.07 0.09 0.13 -0.04 1.79 1.90 3h61A1 LYS 458 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 3h61A1 LYS 458 HG3 -0.03 0.04 0.17 -0.04 1.46 1.60 3h61A1 LYS 458 HD2 -0.02 -0.03 0.10 -0.04 1.69 1.69 3h61A1 LYS 458 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 3h61A1 LYS 458 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 3h61A1 LYS 458 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 3h61A1 ALA 459 H -0.37 0.70 0.34 -0.55 8.40 8.52 3h61A1 ALA 459 HA -0.07 0.20 0.83 -0.75 4.34 4.56 3h61A1 ALA 459 HB3 -0.83 -0.03 -0.12 -0.04 1.41 0.38 3h61A1 SER 460 H 0.05 0.63 0.42 -0.55 8.46 9.01 3h61A1 SER 460 HA 0.12 0.26 0.75 -0.75 4.49 4.86 3h61A1 SER 460 HB2 0.08 -0.02 -0.04 -0.04 3.95 3.93 3h61A1 SER 460 HB3 0.15 0.01 -0.23 -0.04 3.93 3.82 3h61A1 TYR 461 H -0.22 0.58 0.36 -0.55 8.29 8.46 3h61A1 TYR 461 HA 0.11 0.16 0.55 -0.75 4.56 4.64 3h61A1 TYR 461 HB2 -0.00 0.05 0.02 -0.04 3.06 3.08 3h61A1 TYR 461 HB3 0.09 -0.04 0.08 -0.04 2.98 3.08 3h61A1 TYR 461 HD2 -0.11 -0.01 -0.27 -0.04 7.15 6.73 3h61A1 TYR 461 HE2 -0.55 -0.01 -0.13 -0.04 6.85 6.11 3h61A1 ILE 462 H 0.16 0.60 0.33 -0.55 8.25 8.80 3h61A1 ILE 462 HA -0.08 0.32 1.04 -0.75 4.18 4.70 3h61A1 ILE 462 HB 0.02 -0.05 0.11 -0.04 1.89 1.93 3h61A1 ILE 462 HG12 -0.44 0.00 -0.21 -0.04 1.49 0.80 3h61A1 ILE 462 HG13 0.11 -0.07 -0.29 -0.04 1.21 0.92 3h61A1 ILE 462 HG23 -0.14 -0.03 -0.25 -0.04 0.93 0.47 3h61A1 ILE 462 HD13 0.12 0.00 -0.16 -0.04 0.88 0.80 3h61A1 HIS 463 H 0.06 0.66 0.38 -0.55 8.41 8.97 3h61A1 HIS 463 HA -0.02 0.32 1.14 -0.75 4.63 5.32 3h61A1 HIS 463 HB2 0.13 -0.04 0.17 -0.04 3.26 3.49 3h61A1 HIS 463 HB3 0.02 0.02 -0.08 -0.04 3.20 3.12 3h61A1 HIS 463 HD2 -0.03 0.07 -0.11 -0.04 6.97 6.85 3h61A1 HIS 463 HE1 -0.18 0.00 -0.05 -0.04 7.75 7.48 3h61A1 LEU 464 H 0.00 0.62 0.32 -0.55 8.37 8.77 3h61A1 LEU 464 HA 0.02 0.27 0.75 -0.75 4.35 4.63 3h61A1 LEU 464 HB2 -0.01 -0.07 -0.07 -0.04 1.64 1.44 3h61A1 LEU 464 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 3h61A1 LEU 464 HG 0.01 -0.04 -0.30 -0.04 1.64 1.26 3h61A1 LEU 464 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3h61A1 LEU 464 HD23 0.06 0.09 -0.24 -0.04 0.89 0.76 3h61A1 GLN 465 H 0.00 0.51 0.16 -0.55 8.47 8.60 3h61A1 GLN 465 HA -0.03 0.27 1.00 -0.75 4.36 4.85 3h61A1 GLN 465 HB2 -0.00 0.02 0.07 -0.04 2.15 2.20 3h61A1 GLN 465 HB3 -0.01 -0.01 0.04 -0.04 2.02 1.99 3h61A1 GLN 465 HG2 -0.05 0.10 -0.14 -0.04 2.40 2.27 3h61A1 GLN 465 HG3 0.00 0.00 -0.31 -0.04 2.39 2.04 3h61A1 GLN 465 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.85 3h61A1 GLN 465 HE22 0.02 0.03 -0.07 -0.04 7.69 7.63 3h61A1 GLY 466 H -0.02 0.71 0.14 -0.55 8.43 8.72 3h61A1 GLY 466 HA2 -0.00 -0.02 0.22 -0.51 4.01 3.70 3h61A1 GLY 466 HA3 -0.00 0.26 0.02 -0.51 4.01 3.78 3h61A1 SER 467 H -0.00 0.20 -0.25 -0.55 8.46 7.85 3h61A1 SER 467 HA 0.00 0.09 0.65 -0.75 4.49 4.48 3h61A1 SER 467 HB2 0.00 -0.06 0.12 -0.04 3.95 3.98 3h61A1 SER 467 HB3 -0.00 0.03 0.13 -0.04 3.93 4.04 3h61A1 ASP 468 H 0.01 0.49 -0.51 -0.55 8.40 7.84 3h61A1 ASP 468 HA 0.02 0.03 0.57 -0.75 4.63 4.50 3h61A1 ASP 468 HB2 0.01 0.10 -0.16 -0.04 2.71 2.62 3h61A1 ASP 468 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 3h61A1 LEU 469 H 0.04 0.14 0.04 -0.55 8.37 8.04 3h61A1 LEU 469 HA 0.04 0.08 0.52 -0.75 4.35 4.24 3h61A1 LEU 469 HB2 0.08 -0.01 0.02 -0.04 1.64 1.70 3h61A1 LEU 469 HB3 0.07 -0.02 0.07 -0.04 1.64 1.72 3h61A1 LEU 469 HG 0.02 0.05 -0.08 -0.04 1.64 1.59 3h61A1 LEU 469 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 3h61A1 LEU 469 HD23 0.00 0.00 -0.19 -0.04 0.89 0.66 3h61A1 ARG 470 H 0.03 -0.02 -0.43 -0.55 8.46 7.49 3h61A1 ARG 470 HA -0.01 0.11 0.48 -0.75 4.34 4.17 3h61A1 ARG 470 HB2 -0.02 -0.03 -0.01 -0.04 1.90 1.79 3h61A1 ARG 470 HB3 -0.07 0.08 0.00 -0.04 1.80 1.77 3h61A1 ARG 470 HG2 -0.03 0.05 -0.02 -0.04 1.67 1.63 3h61A1 ARG 470 HG3 0.02 -0.12 -0.03 -0.04 1.67 1.50 3h61A1 ARG 470 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 3h61A1 ARG 470 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3h61A1 PRO 471 HA -0.16 0.17 0.36 -0.51 4.44 4.30 3h61A1 PRO 471 HB2 -0.97 -0.03 -0.12 -0.04 2.28 1.12 3h61A1 PRO 471 HB3 -0.16 0.03 -0.01 -0.04 2.02 1.83 3h61A1 PRO 471 HG2 -0.16 -0.03 0.07 -0.04 2.03 1.87 3h61A1 PRO 471 HG3 -0.25 0.04 0.03 -0.04 2.03 1.81 3h61A1 PRO 471 HD2 -0.25 0.03 0.18 -0.04 3.68 3.59 3h61A1 PRO 471 HD3 -0.50 0.18 0.18 -0.04 3.65 3.47 3h61A1 GLN 472 H -0.22 0.52 0.32 -0.55 8.47 8.55 3h61A1 GLN 472 HA -0.26 0.11 0.90 -0.75 4.36 4.35 3h61A1 GLN 472 HB2 0.00 -0.03 0.22 -0.04 2.15 2.30 3h61A1 GLN 472 HB3 -0.14 -0.02 0.04 -0.04 2.02 1.86 3h61A1 GLN 472 HG2 -0.07 -0.03 -0.08 -0.04 2.40 2.19 3h61A1 GLN 472 HG3 -0.05 0.20 -0.12 -0.04 2.39 2.38 3h61A1 GLN 472 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.92 3h61A1 GLN 472 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 3h61A1 PHE 473 H -0.20 0.14 0.11 -0.55 8.34 7.84 3h61A1 PHE 473 HA -0.25 0.23 0.71 -0.75 4.62 4.55 3h61A1 PHE 473 HB2 -0.62 -0.04 0.06 -0.04 3.15 2.51 3h61A1 PHE 473 HB3 -0.69 0.03 -0.09 -0.04 3.06 2.27 3h61A1 PHE 473 HD2 -0.33 0.03 -0.11 -0.04 7.28 6.82 3h61A1 PHE 473 HE2 -0.04 0.03 -0.12 -0.04 7.38 7.20 3h61A1 PHE 473 HZ -0.00 0.00 -0.12 -0.04 7.32 7.16 3h61A1 HIS 474 H -0.15 0.73 0.37 -0.55 8.41 8.82 3h61A1 HIS 474 HA -0.18 0.10 0.91 -0.75 4.63 4.71 3h61A1 HIS 474 HB2 -1.23 -0.01 0.16 -0.04 3.26 2.15 3h61A1 HIS 474 HB3 -0.54 0.04 -0.01 -0.04 3.20 2.65 3h61A1 HIS 474 HD2 -0.10 -0.01 -0.01 -0.04 6.97 6.81 3h61A1 HIS 474 HE1 -0.29 -0.02 -0.11 -0.04 7.75 7.29 3h61A1 GLN 475 H -0.03 0.12 0.14 -0.55 8.47 8.15 3h61A1 GLN 475 HA 0.04 0.31 0.87 -0.75 4.36 4.82 3h61A1 GLN 475 HB2 0.03 -0.08 0.10 -0.04 2.15 2.16 3h61A1 GLN 475 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 3h61A1 GLN 475 HG2 0.13 0.20 0.01 -0.04 2.40 2.70 3h61A1 GLN 475 HG3 0.02 -0.09 -0.06 -0.04 2.39 2.22 3h61A1 GLN 475 HE21 0.04 -0.12 0.05 -0.04 6.97 6.91 3h61A1 GLN 475 HE22 0.12 0.48 0.14 -0.04 7.69 8.40 3h61A1 PHE 476 H -0.14 0.68 0.36 -0.55 8.34 8.69 3h61A1 PHE 476 HA 0.04 0.10 0.57 -0.75 4.62 4.57 3h61A1 PHE 476 HB2 0.08 -0.01 0.07 -0.04 3.15 3.25 3h61A1 PHE 476 HB3 0.06 0.12 -0.20 -0.04 3.06 3.01 3h61A1 PHE 476 HD2 0.03 0.11 -0.27 -0.04 7.28 7.10 3h61A1 PHE 476 HE2 0.15 0.00 -0.28 -0.04 7.38 7.21 3h61A1 PHE 476 HZ 0.12 0.12 -0.08 -0.04 7.32 7.43 3h61A1 THR 477 H 0.21 0.21 0.15 -0.55 8.28 8.31 3h61A1 THR 477 HA -0.04 0.14 1.01 -0.75 4.39 4.75 3h61A1 THR 477 HB 0.04 -0.01 0.10 -0.04 4.32 4.41 3h61A1 THR 477 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.08 3h61A1 ALA 478 H 0.05 0.08 0.07 -0.55 8.40 8.05 3h61A1 ALA 478 HA 0.15 0.05 0.34 -0.75 4.34 4.13 3h61A1 ALA 478 HB3 0.09 0.01 -0.10 -0.04 1.41 1.38 3h61A1 VAL 479 H 0.14 0.09 0.12 -0.55 8.24 8.03 3h61A1 VAL 479 HA 0.06 0.21 0.88 -0.75 4.13 4.53 3h61A1 VAL 479 HB 0.07 0.04 0.10 -0.04 2.12 2.29 3h61A1 VAL 479 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 3h61A1 VAL 479 HG23 0.12 0.02 -0.18 -0.04 0.95 0.86 3h61A1 PRO 480 HA -0.15 0.04 0.39 -0.51 4.44 4.21 3h61A1 PRO 480 HB2 -0.06 0.01 -0.01 -0.04 2.28 2.17 3h61A1 PRO 480 HB3 -0.09 0.04 0.07 -0.04 2.02 2.00 3h61A1 PRO 480 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 3h61A1 PRO 480 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 3h61A1 PRO 480 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 3h61A1 PRO 480 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 3h61A1 HIS 481 H -0.44 0.22 0.23 -0.55 8.41 7.87 3h61A1 HIS 481 HA -0.72 0.15 0.62 -0.75 4.63 3.92 3h61A1 HIS 481 HB2 -0.50 -0.01 0.19 -0.04 3.26 2.90 3h61A1 HIS 481 HB3 -0.15 -0.04 0.01 -0.04 3.20 2.97 3h61A1 HIS 481 HD2 0.12 0.00 -0.01 -0.04 6.97 7.04 3h61A1 HIS 481 HE1 0.08 0.02 0.03 -0.04 7.75 7.84 3h61A1 PRO 482 HA -0.02 0.07 0.50 -0.51 4.44 4.48 3h61A1 PRO 482 HB2 0.24 -0.02 -0.07 -0.04 2.28 2.39 3h61A1 PRO 482 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 3h61A1 PRO 482 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 3h61A1 PRO 482 HG3 -0.18 0.11 0.09 -0.04 2.03 2.01 3h61A1 PRO 482 HD2 -0.75 0.02 0.21 -0.04 3.68 3.12 3h61A1 PRO 482 HD3 -1.64 0.15 0.24 -0.04 3.65 2.35 3h61A1 ASN 483 H 0.06 0.13 0.11 -0.55 8.53 8.28 3h61A1 ASN 483 HA 0.12 0.17 0.49 -0.75 4.76 4.79 3h61A1 ASN 483 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 3h61A1 ASN 483 HB3 0.02 -0.01 0.23 -0.04 2.79 2.99 3h61A1 ASN 483 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 3h61A1 ASN 483 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 3h61A1 VAL 484 H 0.20 0.63 0.16 -0.55 8.24 8.68 3h61A1 VAL 484 HA -0.05 0.12 0.75 -0.75 4.13 4.19 3h61A1 VAL 484 HB -0.24 -0.04 0.04 -0.04 2.12 1.84 3h61A1 VAL 484 HG13 -0.25 0.03 -0.02 -0.04 0.97 0.69 3h61A1 VAL 484 HG23 0.08 -0.00 -0.19 -0.04 0.95 0.80 3h61A1 LYS 485 H -0.09 0.12 0.08 -0.55 8.42 7.98 3h61A1 LYS 485 HA -0.01 0.15 0.52 -0.75 4.32 4.22 3h61A1 LYS 485 HB2 -0.08 -0.06 0.10 -0.04 1.87 1.79 3h61A1 LYS 485 HB3 -0.05 0.18 0.02 -0.04 1.79 1.89 3h61A1 LYS 485 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 3h61A1 LYS 485 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.32 3h61A1 LYS 485 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 3h61A1 LYS 485 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 3h61A1 LYS 485 HE2 -0.04 0.09 -0.01 -0.04 2.99 3.00 3h61A1 LYS 485 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 3h61A1 PRO 486 HA -0.10 -0.08 0.62 -0.51 4.44 4.38 3h61A1 PRO 486 HB2 -0.08 0.05 0.02 -0.04 2.28 2.23 3h61A1 PRO 486 HB3 -0.11 -0.01 0.11 -0.04 2.02 1.97 3h61A1 PRO 486 HG2 -0.05 0.33 -0.09 -0.04 2.03 2.18 3h61A1 PRO 486 HG3 -0.04 -0.05 -0.01 -0.04 2.03 1.89 3h61A1 PRO 486 HD2 -0.03 0.13 0.19 -0.04 3.68 3.93 3h61A1 PRO 486 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 3h61A1 MET 487 H -0.04 0.37 0.22 -0.55 8.47 8.48 3h61A1 MET 487 HA 0.03 -0.08 0.31 -0.75 4.52 4.02 3h61A1 MET 487 HB2 -0.03 0.31 -0.13 -0.04 2.15 2.26 3h61A1 MET 487 HB3 0.01 -0.04 0.18 -0.04 2.03 2.14 3h61A1 MET 487 HG2 -0.02 0.05 0.00 -0.04 2.63 2.62 3h61A1 MET 487 HG3 0.01 0.04 -0.06 -0.04 2.56 2.51 3h61A1 MET 487 HE3 0.10 0.02 0.05 -0.04 2.10 2.22 3h61A1 ALA 488 H -0.14 0.30 -0.39 -0.55 8.40 7.63 3h61A1 ALA 488 HA -0.17 0.11 0.28 -0.75 4.34 3.80 3h61A1 ALA 488 HB3 -0.43 0.00 0.06 -0.04 1.41 1.01 3h61A1 TYR 489 H 0.00 -0.08 -0.43 -0.55 8.29 7.23 3h61A1 TYR 489 HA -0.05 0.28 0.72 -0.75 4.56 4.76 3h61A1 TYR 489 HB2 -0.04 -0.06 -0.02 -0.04 3.06 2.91 3h61A1 TYR 489 HB3 -0.06 -0.10 -0.17 -0.04 2.98 2.61 3h61A1 TYR 489 HD2 -0.08 -0.01 -0.07 -0.04 7.15 6.95 3h61A1 TYR 489 HE2 -0.13 0.12 0.02 -0.04 6.85 6.83 3h61A1 ALA 490 H 0.02 0.48 -0.41 -0.55 8.40 7.94 3h61A1 ALA 490 HA 0.03 0.02 0.29 -0.75 4.34 3.93 3h61A1 ALA 490 HB3 0.04 0.08 -0.02 -0.04 1.41 1.47