============================================================================= 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 -67.516 0.054 -18.616 -99.200 -91.000 PHE 15 1.000 -66.990 2.153 -28.369 -99.200 -91.000 TRP 22 1.040 -62.822 4.297 -20.154 -99.200 -91.000 TRP6 22 1.020 -64.239 5.191 -18.467 -99.200 -91.000 TYR 23 0.840 -58.800 2.691 -24.736 -99.200 -91.000 HIS 30 0.900 -67.530 -5.037 -19.118 -99.200 -91.000 TYR 35 0.840 -66.489 -11.975 -27.569 -99.200 -91.000 HIS 69 0.900 -43.266 -1.186 -32.367 -99.200 -91.000 PHE 72 1.000 -54.820 6.331 -26.758 -99.200 -91.000 TYR 73 0.840 -51.632 9.004 -23.364 -99.200 -91.000 PHE 79 1.000 -56.273 8.744 -35.258 -99.200 -91.000 TYR 91 0.840 -55.342 8.724 -40.558 -99.200 -91.000 PHE 93 1.000 -52.686 4.576 -38.210 -99.200 -91.000 PHE 97 1.000 -51.310 -2.204 -36.694 -99.200 -91.000 PHE 103 1.000 -49.321 4.714 -22.143 -99.200 -91.000 PHE 112 1.000 -57.747 -5.037 -34.137 -99.200 -91.000 PHE 114 1.000 -61.126 6.291 -35.378 -99.200 -91.000 TYR 118 0.840 -65.093 6.545 -40.486 -99.200 -91.000 HIS 121 0.900 -63.583 5.359 -47.595 -99.200 -91.000 PHE 122 1.000 -58.155 3.432 -39.243 -99.200 -91.000 HIS 123 0.900 -57.607 0.928 -46.624 -99.200 -91.000 HIS 129 0.900 -42.337 -6.017 -32.489 -99.200 -91.000 TYR 138 0.840 -39.059 -7.582 -28.622 -99.200 -91.000 PHE 140 1.000 -51.258 -6.760 -27.729 -99.200 -91.000 TYR 148 0.840 -59.191 -6.091 -21.704 -99.200 -91.000 TYR 153 0.840 -51.341 -12.858 -26.732 -99.200 -91.000 PHE 156 1.000 -56.336 -7.600 -28.383 -99.200 -91.000 PHE 160 1.000 -52.544 -8.356 -33.138 -99.200 -91.000 TRP 162 1.040 -58.638 -14.507 -40.327 -99.200 -91.000 TRP6 162 1.020 -58.612 -15.468 -42.481 -99.200 -91.000 HIS 177 0.900 -43.513 -3.506 -39.908 -99.200 -91.000 PHE 181 1.000 -41.735 -10.387 -51.714 -99.200 -91.000 TRP 211 1.040 -39.997 -10.972 -39.304 -99.200 -91.000 TRP6 211 1.020 -38.886 -10.251 -37.350 -99.200 -91.000 PHE 231 1.000 -35.607 -4.532 -49.745 -99.200 -91.000 PHE 239 1.000 -41.938 -6.362 -55.923 -99.200 -91.000 TYR 247 0.840 -43.586 5.905 -54.048 -99.200 -91.000 HIS 252 0.900 -39.020 -4.670 -39.876 -99.200 -91.000 TYR 259 0.840 -38.428 12.339 -44.408 -99.200 -91.000 HIS 263 0.900 -33.026 0.111 -52.121 -99.200 -91.000 PHE 271 1.000 -40.255 4.066 -36.050 -99.200 -91.000 TYR 276 0.840 -39.106 2.258 -31.252 -99.200 -91.000 TYR 286 0.840 -49.085 13.071 -40.678 -99.200 -91.000 HIS 288 0.900 -51.381 14.495 -45.807 -99.200 -91.000 PHE 298 1.000 -41.380 11.486 -47.192 -99.200 -91.000 HIS 299 0.900 -47.999 16.639 -44.304 -99.200 -91.000 PHE 301 1.000 -46.158 12.218 -35.683 -99.200 -91.000 HIS 306 0.900 -45.256 8.446 -22.052 -99.200 -91.000 TYR 314 0.840 -48.737 -3.277 -18.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h60B1 TYR 176 HA 0.14 -0.11 0.26 -0.75 4.56 4.09 3h60B1 TYR 176 HB2 0.16 -0.01 0.08 -0.04 3.06 3.24 3h60B1 TYR 176 HB3 0.02 0.01 0.11 -0.04 2.98 3.08 3h60B1 TYR 176 HD2 0.05 0.04 -0.01 -0.04 7.15 7.19 3h60B1 TYR 176 HE2 0.00 0.21 -0.06 -0.04 6.85 6.96 3h60B1 SER 177 H -0.06 0.09 0.10 -0.55 8.46 8.04 3h60B1 SER 177 HA -0.27 0.25 0.90 -0.75 4.49 4.62 3h60B1 SER 177 HB2 -0.04 -0.00 0.15 -0.04 3.95 4.02 3h60B1 SER 177 HB3 -0.01 0.02 0.02 -0.04 3.93 3.91 3h60B1 GLY 178 H -1.74 -0.04 -0.11 -0.55 8.43 5.99 3h60B1 GLY 178 HA2 -2.87 0.09 0.41 -0.51 4.01 1.13 3h60B1 GLY 178 HA3 -2.10 0.01 0.30 -0.51 4.01 1.71 3h60B1 PRO 179 HA -0.28 0.10 0.31 -0.51 4.44 4.06 3h60B1 PRO 179 HB2 -0.44 -0.05 -0.08 -0.04 2.28 1.67 3h60B1 PRO 179 HB3 -0.53 0.02 -0.02 -0.04 2.02 1.45 3h60B1 PRO 179 HG2 -0.56 0.03 -0.09 -0.04 2.03 1.36 3h60B1 PRO 179 HG3 -0.49 0.13 -0.14 -0.04 2.03 1.49 3h60B1 PRO 179 HD2 -0.95 0.02 0.11 -0.04 3.68 2.82 3h60B1 PRO 179 HD3 -2.42 0.13 0.16 -0.04 3.65 1.48 3h60B1 LYS 180 H 0.10 0.23 0.15 -0.55 8.42 8.34 3h60B1 LYS 180 HA 0.13 0.07 0.77 -0.75 4.32 4.53 3h60B1 LYS 180 HB2 -0.01 0.02 -0.07 -0.04 1.87 1.77 3h60B1 LYS 180 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 3h60B1 LYS 180 HG2 -0.01 0.11 -0.69 -0.04 1.46 0.83 3h60B1 LYS 180 HG3 -0.06 0.01 -0.09 -0.04 1.46 1.28 3h60B1 LYS 180 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 3h60B1 LYS 180 HD3 0.02 -0.08 -0.05 -0.04 1.68 1.52 3h60B1 LYS 180 HE2 0.47 -0.06 -0.19 -0.04 2.99 3.16 3h60B1 LYS 180 HE3 -0.13 0.17 -0.17 -0.04 2.99 2.83 3h60B1 LEU 181 H -0.13 0.10 0.08 -0.55 8.37 7.87 3h60B1 LEU 181 HA -0.51 0.07 0.32 -0.75 4.35 3.48 3h60B1 LEU 181 HB2 -0.20 -0.03 0.03 -0.04 1.64 1.40 3h60B1 LEU 181 HB3 -0.28 -0.06 -0.24 -0.04 1.64 1.02 3h60B1 LEU 181 HG -0.40 -0.05 -0.04 -0.04 1.64 1.11 3h60B1 LEU 181 HD13 -0.23 0.04 -0.21 -0.04 0.93 0.49 3h60B1 LEU 181 HD23 -1.18 0.01 -0.27 -0.04 0.89 -0.60 3h60B1 GLU 182 H -0.18 0.49 0.19 -0.55 8.60 8.55 3h60B1 GLU 182 HA -0.07 0.14 0.77 -0.75 4.29 4.38 3h60B1 GLU 182 HB2 -0.07 0.06 0.20 -0.04 2.09 2.24 3h60B1 GLU 182 HB3 -0.05 0.02 0.06 -0.04 1.99 1.99 3h60B1 GLU 182 HG2 -0.03 0.11 -0.04 -0.04 2.34 2.34 3h60B1 GLU 182 HG3 -0.06 -0.05 0.16 -0.04 2.34 2.35 3h60B1 ASP 183 H -0.07 0.22 0.15 -0.55 8.40 8.16 3h60B1 ASP 183 HA -0.06 0.02 0.30 -0.75 4.63 4.14 3h60B1 ASP 183 HB2 -0.06 0.38 0.45 -0.04 2.71 3.43 3h60B1 ASP 183 HB3 -0.06 0.00 0.23 -0.04 2.70 2.84 3h60B1 GLY 184 H -0.10 0.10 -0.18 -0.55 8.43 7.70 3h60B1 GLY 184 HA2 -0.12 -0.05 0.17 -0.51 4.01 3.50 3h60B1 GLY 184 HA3 -0.09 0.09 0.33 -0.51 4.01 3.84 3h60B1 LYS 185 H -0.16 0.00 -0.66 -0.55 8.42 7.04 3h60B1 LYS 185 HA -0.17 0.13 0.75 -0.75 4.32 4.28 3h60B1 LYS 185 HB2 -0.11 0.08 -0.06 -0.04 1.87 1.74 3h60B1 LYS 185 HB3 -0.10 0.14 -0.31 -0.04 1.79 1.47 3h60B1 LYS 185 HG2 -0.12 0.16 -0.26 -0.04 1.46 1.19 3h60B1 LYS 185 HG3 -0.09 0.00 -0.04 -0.04 1.46 1.29 3h60B1 LYS 185 HD2 -0.08 0.11 -0.00 -0.04 1.69 1.67 3h60B1 LYS 185 HD3 -0.10 -0.16 -0.16 -0.04 1.68 1.22 3h60B1 LYS 185 HE2 -0.06 -0.08 -0.01 -0.04 2.99 2.79 3h60B1 LYS 185 HE3 -0.08 0.02 -0.05 -0.04 2.99 2.84 3h60B1 VAL 186 H -0.19 0.23 0.08 -0.55 8.24 7.81 3h60B1 VAL 186 HA -0.38 -0.08 0.45 -0.75 4.13 3.36 3h60B1 VAL 186 HB -0.17 0.09 0.04 -0.04 2.12 2.04 3h60B1 VAL 186 HG13 -0.11 0.03 -0.15 -0.04 0.97 0.70 3h60B1 VAL 186 HG23 -0.26 0.00 -0.01 -0.04 0.95 0.65 3h60B1 THR 187 H -0.05 0.03 0.25 -0.55 8.28 7.96 3h60B1 THR 187 HA -0.10 0.36 0.82 -0.75 4.39 4.72 3h60B1 THR 187 HB -0.03 -0.05 0.21 -0.04 4.32 4.40 3h60B1 THR 187 HG23 -0.07 0.09 -0.12 -0.04 1.22 1.07 3h60B1 ILE 188 H -0.04 0.24 0.16 -0.55 8.25 8.06 3h60B1 ILE 188 HA -0.03 0.15 0.57 -0.75 4.18 4.11 3h60B1 ILE 188 HB 0.03 0.09 0.12 -0.04 1.89 2.09 3h60B1 ILE 188 HG12 0.10 -0.02 0.10 -0.04 1.49 1.63 3h60B1 ILE 188 HG13 0.14 0.10 0.03 -0.04 1.21 1.43 3h60B1 ILE 188 HG23 0.02 0.01 0.06 -0.04 0.93 0.98 3h60B1 ILE 188 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.76 3h60B1 SER 189 H -0.00 0.10 -0.06 -0.55 8.46 7.96 3h60B1 SER 189 HA -0.01 0.17 0.57 -0.75 4.49 4.46 3h60B1 SER 189 HB2 -0.01 0.06 0.05 -0.04 3.95 4.00 3h60B1 SER 189 HB3 -0.00 0.06 0.07 -0.04 3.93 4.02 3h60B1 PHE 190 H 0.10 0.04 -0.19 -0.55 8.34 7.73 3h60B1 PHE 190 HA -0.11 0.08 0.49 -0.75 4.62 4.32 3h60B1 PHE 190 HB2 -0.11 0.07 0.11 -0.04 3.15 3.18 3h60B1 PHE 190 HB3 -0.13 -0.02 0.16 -0.04 3.06 3.03 3h60B1 PHE 190 HD2 -0.15 0.11 -0.23 -0.04 7.28 6.97 3h60B1 PHE 190 HE2 -0.11 0.04 -0.33 -0.04 7.38 6.94 3h60B1 PHE 190 HZ -0.07 0.00 -0.18 -0.04 7.32 7.03 3h60B1 MET 191 H -0.02 0.46 -0.18 -0.55 8.47 8.18 3h60B1 MET 191 HA -0.34 -0.00 0.36 -0.75 4.52 3.78 3h60B1 MET 191 HB2 -0.21 0.10 0.14 -0.04 2.15 2.13 3h60B1 MET 191 HB3 -0.59 0.02 -0.02 -0.04 2.03 1.40 3h60B1 MET 191 HG2 -0.21 0.11 -0.05 -0.04 2.63 2.43 3h60B1 MET 191 HG3 -0.90 0.06 -0.15 -0.04 2.56 1.54 3h60B1 MET 191 HE3 -0.76 0.03 0.06 -0.04 2.10 1.38 3h60B1 LYS 192 H -0.08 0.48 -0.20 -0.55 8.42 8.07 3h60B1 LYS 192 HA -0.02 0.05 0.49 -0.75 4.32 4.08 3h60B1 LYS 192 HB2 -0.03 0.07 0.22 -0.04 1.87 2.08 3h60B1 LYS 192 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.77 3h60B1 LYS 192 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 3h60B1 LYS 192 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 3h60B1 LYS 192 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.57 3h60B1 LYS 192 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3h60B1 LYS 192 HE2 0.03 0.01 -0.01 -0.04 2.99 2.99 3h60B1 LYS 192 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 3h60B1 GLU 193 H -0.16 0.48 -0.15 -0.55 8.60 8.23 3h60B1 GLU 193 HA -0.06 0.05 0.42 -0.75 4.29 3.94 3h60B1 GLU 193 HB2 -0.21 0.05 0.18 -0.04 2.09 2.06 3h60B1 GLU 193 HB3 -0.22 -0.05 -0.00 -0.04 1.99 1.67 3h60B1 GLU 193 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 3h60B1 GLU 193 HG3 -0.06 0.03 0.01 -0.04 2.34 2.28 3h60B1 LEU 194 H -0.51 0.83 -0.07 -0.55 8.37 8.08 3h60B1 LEU 194 HA -0.50 -0.03 0.52 -0.75 4.35 3.59 3h60B1 LEU 194 HB2 -1.12 -0.01 0.03 -0.04 1.64 0.51 3h60B1 LEU 194 HB3 -0.45 0.12 0.14 -0.04 1.64 1.40 3h60B1 LEU 194 HG -0.58 -0.01 -0.16 -0.04 1.64 0.85 3h60B1 LEU 194 HD13 -0.62 -0.03 -0.02 -0.04 0.93 0.23 3h60B1 LEU 194 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.63 3h60B1 MET 195 H -0.10 0.58 -0.18 -0.55 8.47 8.22 3h60B1 MET 195 HA 0.31 -0.03 0.18 -0.75 4.52 4.23 3h60B1 MET 195 HB2 0.08 0.12 0.15 -0.04 2.15 2.46 3h60B1 MET 195 HB3 0.18 -0.03 0.01 -0.04 2.03 2.14 3h60B1 MET 195 HG2 0.30 -0.08 -0.01 -0.04 2.63 2.80 3h60B1 MET 195 HG3 0.05 0.15 0.08 -0.04 2.56 2.79 3h60B1 MET 195 HE3 0.12 0.04 -0.10 -0.04 2.10 2.12 3h60B1 GLN 196 H 0.05 0.47 -0.10 -0.55 8.47 8.34 3h60B1 GLN 196 HA 0.12 0.04 0.54 -0.75 4.36 4.30 3h60B1 GLN 196 HB2 0.06 0.04 0.10 -0.04 2.15 2.32 3h60B1 GLN 196 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 3h60B1 GLN 196 HG2 0.08 -0.01 -0.04 -0.04 2.40 2.39 3h60B1 GLN 196 HG3 0.10 -0.01 -0.19 -0.04 2.39 2.25 3h60B1 GLN 196 HE21 0.07 0.01 -0.01 -0.04 6.97 6.99 3h60B1 GLN 196 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.68 3h60B1 TRP 197 H 0.19 0.55 -0.16 -0.55 7.97 8.00 3h60B1 TRP 197 HA -0.01 0.02 0.37 -0.75 4.62 4.25 3h60B1 TRP 197 HB2 -0.16 0.15 0.16 -0.04 3.23 3.34 3h60B1 TRP 197 HB3 -0.30 0.08 0.14 -0.04 3.23 3.12 3h60B1 TRP 197 HD1 -0.00 0.01 -0.47 -0.04 7.22 6.72 3h60B1 TRP 197 HE1 0.20 0.33 -0.39 -0.04 10.20 10.30 3h60B1 TRP 197 HE3 -0.06 0.04 -0.03 -0.04 7.59 7.49 3h60B1 TRP 197 HZ2 0.07 -0.01 0.01 -0.04 7.44 7.47 3h60B1 TRP 197 HZ3 -0.07 0.06 -0.13 -0.04 7.13 6.94 3h60B1 TRP 197 HH2 -0.09 -0.06 -0.14 -0.04 7.19 6.86 3h60B1 TYR 198 H 0.12 0.62 -0.12 -0.55 8.29 8.36 3h60B1 TYR 198 HA -0.10 0.07 0.46 -0.75 4.56 4.24 3h60B1 TYR 198 HB2 -0.11 0.15 0.10 -0.04 3.06 3.16 3h60B1 TYR 198 HB3 -1.02 -0.10 -0.07 -0.04 2.98 1.76 3h60B1 TYR 198 HD2 -0.07 0.12 -0.05 -0.04 7.15 7.11 3h60B1 TYR 198 HE2 0.13 -0.12 0.01 -0.04 6.85 6.82 3h60B1 LYS 199 H 0.26 0.60 -0.14 -0.55 8.42 8.59 3h60B1 LYS 199 HA 0.30 -0.05 0.47 -0.75 4.32 4.29 3h60B1 LYS 199 HB2 0.24 0.11 0.18 -0.04 1.87 2.36 3h60B1 LYS 199 HB3 0.16 0.13 0.18 -0.04 1.79 2.22 3h60B1 LYS 199 HG2 0.22 -0.00 -0.07 -0.04 1.46 1.57 3h60B1 LYS 199 HG3 0.37 -0.06 0.08 -0.04 1.46 1.81 3h60B1 LYS 199 HD2 0.13 -0.02 -0.01 -0.04 1.69 1.74 3h60B1 LYS 199 HD3 0.12 -0.00 -0.00 -0.04 1.68 1.76 3h60B1 LYS 199 HE2 0.09 0.00 -0.04 -0.04 2.99 3.01 3h60B1 LYS 199 HE3 0.13 -0.01 -0.03 -0.04 2.99 3.04 3h60B1 ASP 200 H 0.06 0.47 -0.41 -0.55 8.40 7.97 3h60B1 ASP 200 HA 0.03 0.07 0.52 -0.75 4.63 4.49 3h60B1 ASP 200 HB2 -0.18 0.09 0.12 -0.04 2.71 2.70 3h60B1 ASP 200 HB3 -0.15 -0.08 0.14 -0.04 2.70 2.58 3h60B1 GLN 201 H 0.07 0.53 -0.70 -0.55 8.47 7.82 3h60B1 GLN 201 HA 0.07 0.02 0.31 -0.75 4.36 4.01 3h60B1 GLN 201 HB2 0.01 0.17 0.01 -0.04 2.15 2.31 3h60B1 GLN 201 HB3 0.07 -0.09 0.23 -0.04 2.02 2.19 3h60B1 GLN 201 HG2 0.23 0.00 0.04 -0.04 2.40 2.63 3h60B1 GLN 201 HG3 0.11 0.07 -0.14 -0.04 2.39 2.40 3h60B1 GLN 201 HE21 0.18 -0.03 -0.05 -0.04 6.97 7.02 3h60B1 GLN 201 HE22 0.27 -0.01 0.00 -0.04 7.69 7.92 3h60B1 LYS 202 H -0.19 0.39 -0.02 -0.55 8.42 8.05 3h60B1 LYS 202 HA -0.18 0.17 0.86 -0.75 4.32 4.42 3h60B1 LYS 202 HB2 -1.76 0.10 -0.06 -0.04 1.87 0.11 3h60B1 LYS 202 HB3 -1.28 -0.08 -0.03 -0.04 1.79 0.36 3h60B1 LYS 202 HG2 -0.53 -0.02 -0.08 -0.04 1.46 0.80 3h60B1 LYS 202 HG3 -0.55 0.19 -0.36 -0.04 1.46 0.70 3h60B1 LYS 202 HD2 -1.76 -0.01 -0.03 -0.04 1.69 -0.14 3h60B1 LYS 202 HD3 -2.33 -0.08 -0.04 -0.04 1.68 -0.81 3h60B1 LYS 202 HE2 -0.40 -0.05 -0.02 -0.04 2.99 2.47 3h60B1 LYS 202 HE3 -0.38 0.12 -0.03 -0.04 2.99 2.66 3h60B1 LYS 203 H 0.21 0.15 0.11 -0.55 8.42 8.33 3h60B1 LYS 203 HA 0.36 0.10 0.81 -0.75 4.32 4.84 3h60B1 LYS 203 HB2 0.05 0.04 0.00 -0.04 1.87 1.92 3h60B1 LYS 203 HB3 0.16 -0.02 0.10 -0.04 1.79 1.99 3h60B1 LYS 203 HG2 0.04 -0.06 -0.16 -0.04 1.46 1.24 3h60B1 LYS 203 HG3 0.11 0.02 -0.04 -0.04 1.46 1.51 3h60B1 LYS 203 HD2 -0.86 0.11 0.03 -0.04 1.69 0.92 3h60B1 LYS 203 HD3 -0.30 -0.09 0.01 -0.04 1.68 1.26 3h60B1 LYS 203 HE2 -0.21 0.08 0.16 -0.04 2.99 2.97 3h60B1 LYS 203 HE3 -0.07 -0.05 0.05 -0.04 2.99 2.88 3h60B1 LEU 204 H 0.62 0.12 0.09 -0.55 8.37 8.65 3h60B1 LEU 204 HA 0.31 0.08 0.60 -0.75 4.35 4.59 3h60B1 LEU 204 HB2 0.26 0.04 0.06 -0.04 1.64 1.96 3h60B1 LEU 204 HB3 0.44 -0.04 0.04 -0.04 1.64 2.04 3h60B1 LEU 204 HG 0.23 0.02 -0.17 -0.04 1.64 1.68 3h60B1 LEU 204 HD13 0.14 0.00 -0.04 -0.04 0.93 0.99 3h60B1 LEU 204 HD23 0.26 -0.01 -0.19 -0.04 0.89 0.91 3h60B1 HIS 205 H 0.13 0.17 0.13 -0.55 8.41 8.30 3h60B1 HIS 205 HA -0.10 0.14 0.39 -0.75 4.63 4.31 3h60B1 HIS 205 HB2 -1.58 0.15 0.14 -0.04 3.26 1.93 3h60B1 HIS 205 HB3 -0.35 -0.09 0.13 -0.04 3.20 2.84 3h60B1 HIS 205 HD2 -0.60 0.10 0.05 -0.04 6.97 6.48 3h60B1 HIS 205 HE1 -0.08 0.05 0.02 -0.04 7.75 7.70 3h60B1 ARG 206 H -0.33 0.24 0.19 -0.55 8.46 8.00 3h60B1 ARG 206 HA -0.03 0.07 0.38 -0.75 4.34 4.00 3h60B1 ARG 206 HB2 -0.03 -0.02 0.10 -0.04 1.90 1.91 3h60B1 ARG 206 HB3 0.12 0.12 0.17 -0.04 1.80 2.18 3h60B1 ARG 206 HG2 -0.49 -0.05 0.13 -0.04 1.67 1.22 3h60B1 ARG 206 HG3 -0.08 0.00 -0.08 -0.04 1.67 1.48 3h60B1 ARG 206 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.11 3h60B1 ARG 206 HD3 -0.04 0.06 0.04 -0.04 3.22 3.24 3h60B1 LYS 207 H 0.56 0.11 -0.29 -0.55 8.42 8.24 3h60B1 LYS 207 HA 0.07 0.13 0.45 -0.75 4.32 4.22 3h60B1 LYS 207 HB2 0.06 0.02 -0.02 -0.04 1.87 1.90 3h60B1 LYS 207 HB3 0.03 0.05 0.03 -0.04 1.79 1.85 3h60B1 LYS 207 HG2 0.00 0.04 -0.03 -0.04 1.46 1.44 3h60B1 LYS 207 HG3 0.21 -0.08 -0.01 -0.04 1.46 1.55 3h60B1 LYS 207 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 3h60B1 LYS 207 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.62 3h60B1 LYS 207 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 3h60B1 LYS 207 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.01 3h60B1 CYS 208 H 0.14 0.20 -0.20 -0.55 8.50 8.09 3h60B1 CYS 208 HA 0.00 0.07 0.60 -0.75 4.58 4.50 3h60B1 CYS 208 HB2 0.15 0.09 0.06 -0.04 2.97 3.22 3h60B1 CYS 208 HB3 0.13 -0.01 -0.05 -0.04 2.97 3.00 3h60B1 ALA 209 H 0.07 0.52 -0.16 -0.55 8.40 8.28 3h60B1 ALA 209 HA 0.05 0.02 0.29 -0.75 4.34 3.95 3h60B1 ALA 209 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.23 3h60B1 TYR 210 H 0.03 0.60 -0.14 -0.55 8.29 8.23 3h60B1 TYR 210 HA -0.19 -0.01 0.47 -0.75 4.56 4.08 3h60B1 TYR 210 HB2 -0.13 -0.03 0.10 -0.04 3.06 2.96 3h60B1 TYR 210 HB3 -0.08 0.06 0.15 -0.04 2.98 3.06 3h60B1 TYR 210 HD2 -0.10 0.02 -0.11 -0.04 7.15 6.92 3h60B1 TYR 210 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.70 3h60B1 GLN 211 H 0.04 0.44 -0.29 -0.55 8.47 8.12 3h60B1 GLN 211 HA -0.24 0.03 0.47 -0.75 4.36 3.86 3h60B1 GLN 211 HB2 -0.05 0.08 0.17 -0.04 2.15 2.30 3h60B1 GLN 211 HB3 -0.12 -0.00 -0.10 -0.04 2.02 1.75 3h60B1 GLN 211 HG2 -0.02 0.00 0.05 -0.04 2.40 2.39 3h60B1 GLN 211 HG3 0.08 0.04 0.06 -0.04 2.39 2.52 3h60B1 GLN 211 HE21 -0.07 -0.11 0.03 -0.04 6.97 6.78 3h60B1 GLN 211 HE22 -0.05 0.06 0.02 -0.04 7.69 7.68 3h60B1 ILE 212 H -0.11 0.43 -0.26 -0.55 8.25 7.76 3h60B1 ILE 212 HA -0.14 0.06 0.47 -0.75 4.18 3.82 3h60B1 ILE 212 HB 0.00 0.08 0.13 -0.04 1.89 2.06 3h60B1 ILE 212 HG12 -0.06 -0.01 -0.05 -0.04 1.49 1.32 3h60B1 ILE 212 HG13 -0.11 0.00 -0.06 -0.04 1.21 1.01 3h60B1 ILE 212 HG23 0.10 0.01 -0.22 -0.04 0.93 0.77 3h60B1 ILE 212 HD13 0.17 -0.02 -0.13 -0.04 0.88 0.86 3h60B1 LEU 213 H -0.20 0.53 -0.05 -0.55 8.37 8.10 3h60B1 LEU 213 HA -0.31 0.00 0.38 -0.75 4.35 3.67 3h60B1 LEU 213 HB2 -0.38 0.09 0.15 -0.04 1.64 1.46 3h60B1 LEU 213 HB3 -0.35 -0.00 -0.05 -0.04 1.64 1.19 3h60B1 LEU 213 HG -0.30 0.12 0.03 -0.04 1.64 1.45 3h60B1 LEU 213 HD13 -1.07 -0.04 -0.11 -0.04 0.93 -0.32 3h60B1 LEU 213 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.55 3h60B1 VAL 214 H -0.50 0.51 -0.07 -0.55 8.24 7.63 3h60B1 VAL 214 HA -0.26 0.02 0.33 -0.75 4.13 3.47 3h60B1 VAL 214 HB -0.25 -0.01 0.05 -0.04 2.12 1.87 3h60B1 VAL 214 HG13 -0.65 0.02 0.03 -0.04 0.97 0.33 3h60B1 VAL 214 HG23 -0.41 0.04 0.02 -0.04 0.95 0.56 3h60B1 GLN 215 H -0.24 0.47 -0.24 -0.55 8.47 7.92 3h60B1 GLN 215 HA -0.16 0.07 0.68 -0.75 4.36 4.19 3h60B1 GLN 215 HB2 -0.16 0.07 0.18 -0.04 2.15 2.20 3h60B1 GLN 215 HB3 -0.13 -0.04 0.06 -0.04 2.02 1.86 3h60B1 GLN 215 HG2 -0.13 -0.05 0.06 -0.04 2.40 2.25 3h60B1 GLN 215 HG3 -0.16 0.07 0.11 -0.04 2.39 2.37 3h60B1 GLN 215 HE21 -0.15 0.04 -0.07 -0.04 6.97 6.74 3h60B1 GLN 215 HE22 -0.14 -0.07 -0.01 -0.04 7.69 7.44 3h60B1 VAL 216 H -0.23 0.74 0.02 -0.55 8.24 8.22 3h60B1 VAL 216 HA -0.15 0.04 0.50 -0.75 4.13 3.77 3h60B1 VAL 216 HB -0.27 0.08 0.10 -0.04 2.12 2.00 3h60B1 VAL 216 HG13 -0.89 -0.00 -0.10 -0.04 0.97 -0.06 3h60B1 VAL 216 HG23 -0.11 -0.02 0.01 -0.04 0.95 0.80 3h60B1 LYS 217 H -0.24 0.72 -0.04 -0.55 8.42 8.30 3h60B1 LYS 217 HA -0.09 0.03 0.45 -0.75 4.32 3.96 3h60B1 LYS 217 HB2 -0.14 -0.01 0.06 -0.04 1.87 1.74 3h60B1 LYS 217 HB3 -0.15 0.08 0.06 -0.04 1.79 1.74 3h60B1 LYS 217 HG2 -0.13 0.01 -0.07 -0.04 1.46 1.23 3h60B1 LYS 217 HG3 0.15 0.04 -0.01 -0.04 1.46 1.59 3h60B1 LYS 217 HD2 -0.05 -0.06 -0.08 -0.04 1.69 1.46 3h60B1 LYS 217 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 3h60B1 LYS 217 HE2 0.36 0.16 -0.14 -0.04 2.99 3.32 3h60B1 LYS 217 HE3 0.09 -0.09 -0.21 -0.04 2.99 2.73 3h60B1 GLU 218 H -0.18 0.32 -0.50 -0.55 8.60 7.70 3h60B1 GLU 218 HA -0.25 0.02 0.37 -0.75 4.29 3.68 3h60B1 GLU 218 HB2 -0.15 -0.07 0.10 -0.04 2.09 1.93 3h60B1 GLU 218 HB3 -0.15 0.18 0.24 -0.04 1.99 2.22 3h60B1 GLU 218 HG2 -0.11 -0.03 -0.02 -0.04 2.34 2.14 3h60B1 GLU 218 HG3 -0.13 0.07 -0.56 -0.04 2.34 1.68 3h60B1 VAL 219 H -0.13 0.43 0.04 -0.55 8.24 8.03 3h60B1 VAL 219 HA -0.08 0.00 0.58 -0.75 4.13 3.88 3h60B1 VAL 219 HB -0.07 0.06 0.21 -0.04 2.12 2.28 3h60B1 VAL 219 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 3h60B1 VAL 219 HG23 -0.07 0.04 0.08 -0.04 0.95 0.96 3h60B1 LEU 220 H -0.09 0.67 -0.09 -0.55 8.37 8.31 3h60B1 LEU 220 HA 0.06 0.01 0.30 -0.75 4.35 3.96 3h60B1 LEU 220 HB2 0.06 0.02 0.08 -0.04 1.64 1.76 3h60B1 LEU 220 HB3 0.21 0.12 -0.22 -0.04 1.64 1.71 3h60B1 LEU 220 HG -0.03 0.10 -0.01 -0.04 1.64 1.66 3h60B1 LEU 220 HD13 0.10 -0.04 -0.15 -0.04 0.93 0.80 3h60B1 LEU 220 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 3h60B1 SER 221 H -0.34 0.49 -0.10 -0.55 8.46 7.96 3h60B1 SER 221 HA -0.88 0.06 0.42 -0.75 4.49 3.33 3h60B1 SER 221 HB2 -1.75 -0.11 0.12 -0.04 3.95 2.17 3h60B1 SER 221 HB3 -1.50 0.04 0.16 -0.04 3.93 2.59 3h60B1 LYS 222 H -0.18 0.35 -0.44 -0.55 8.42 7.59 3h60B1 LYS 222 HA -0.13 0.08 0.83 -0.75 4.32 4.34 3h60B1 LYS 222 HB2 -0.05 0.01 -0.01 -0.04 1.87 1.77 3h60B1 LYS 222 HB3 -0.07 -0.13 0.14 -0.04 1.79 1.69 3h60B1 LYS 222 HG2 -0.15 0.30 0.16 -0.04 1.46 1.72 3h60B1 LYS 222 HG3 -0.09 -0.11 0.09 -0.04 1.46 1.31 3h60B1 LYS 222 HD2 -0.12 -0.07 0.01 -0.04 1.69 1.47 3h60B1 LYS 222 HD3 -0.19 0.01 -0.04 -0.04 1.68 1.42 3h60B1 LYS 222 HE2 -0.10 0.03 -0.02 -0.04 2.99 2.86 3h60B1 LYS 222 HE3 -0.07 -0.07 0.01 -0.04 2.99 2.81 3h60B1 LEU 223 H 0.00 0.48 -0.10 -0.55 8.37 8.21 3h60B1 LEU 223 HA 0.04 -0.07 0.52 -0.75 4.35 4.09 3h60B1 LEU 223 HB2 0.12 0.22 0.15 -0.04 1.64 2.09 3h60B1 LEU 223 HB3 0.10 -0.02 0.08 -0.04 1.64 1.75 3h60B1 LEU 223 HG 0.04 0.16 0.13 -0.04 1.64 1.93 3h60B1 LEU 223 HD13 0.12 -0.02 0.07 -0.04 0.93 1.06 3h60B1 LEU 223 HD23 0.06 -0.04 0.02 -0.04 0.89 0.89 3h60B1 SER 224 H 0.06 0.01 0.18 -0.55 8.46 8.16 3h60B1 SER 224 HA 0.08 0.09 0.56 -0.75 4.49 4.46 3h60B1 SER 224 HB2 0.04 -0.01 0.18 -0.04 3.95 4.12 3h60B1 SER 224 HB3 0.05 0.07 0.12 -0.04 3.93 4.12 3h60B1 THR 225 H 0.09 0.25 0.24 -0.55 8.28 8.31 3h60B1 THR 225 HA 0.11 0.10 0.64 -0.75 4.39 4.48 3h60B1 THR 225 HB 0.07 0.10 0.16 -0.04 4.32 4.60 3h60B1 THR 225 HG23 0.07 -0.06 -0.02 -0.04 1.22 1.17 3h60B1 LEU 226 H 0.06 0.09 -0.18 -0.55 8.37 7.80 3h60B1 LEU 226 HA 0.05 0.26 0.84 -0.75 4.35 4.74 3h60B1 LEU 226 HB2 0.05 -0.06 -0.14 -0.04 1.64 1.45 3h60B1 LEU 226 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 3h60B1 LEU 226 HG 0.02 0.11 -0.52 -0.04 1.64 1.22 3h60B1 LEU 226 HD13 0.05 0.01 -0.29 -0.04 0.93 0.65 3h60B1 LEU 226 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 3h60B1 VAL 227 H 0.03 0.65 0.27 -0.55 8.24 8.64 3h60B1 VAL 227 HA 0.02 0.06 0.67 -0.75 4.13 4.13 3h60B1 VAL 227 HB -0.03 -0.04 0.15 -0.04 2.12 2.16 3h60B1 VAL 227 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 3h60B1 VAL 227 HG23 0.08 0.02 0.01 -0.04 0.95 1.02 3h60B1 GLU 228 H -0.00 0.22 0.20 -0.55 8.60 8.47 3h60B1 GLU 228 HA -0.03 0.20 1.06 -0.75 4.29 4.77 3h60B1 GLU 228 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.19 3h60B1 GLU 228 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 3h60B1 GLU 228 HG2 0.00 0.00 -0.15 -0.04 2.34 2.15 3h60B1 GLU 228 HG3 0.01 0.14 -0.32 -0.04 2.34 2.13 3h60B1 THR 229 H -0.05 0.79 0.37 -0.55 8.28 8.83 3h60B1 THR 229 HA -0.03 0.19 0.87 -0.75 4.39 4.66 3h60B1 THR 229 HB -0.08 -0.05 -0.00 -0.04 4.32 4.14 3h60B1 THR 229 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 3h60B1 THR 230 H -0.01 0.24 0.17 -0.55 8.28 8.14 3h60B1 THR 230 HA -0.01 0.07 1.00 -0.75 4.39 4.69 3h60B1 THR 230 HB 0.00 0.02 0.13 -0.04 4.32 4.43 3h60B1 THR 230 HG23 0.00 -0.01 -0.28 -0.04 1.22 0.90 3h60B1 LEU 231 H -0.00 0.20 0.04 -0.55 8.37 8.06 3h60B1 LEU 231 HA 0.01 0.16 0.82 -0.75 4.35 4.59 3h60B1 LEU 231 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.53 3h60B1 LEU 231 HB3 -0.00 0.04 -0.07 -0.04 1.64 1.56 3h60B1 LEU 231 HG -0.00 0.04 -0.29 -0.04 1.64 1.35 3h60B1 LEU 231 HD13 0.00 0.01 -0.29 -0.04 0.93 0.62 3h60B1 LEU 231 HD23 -0.01 -0.02 -0.41 -0.04 0.89 0.41 3h60B1 LYS 232 H 0.01 0.17 0.06 -0.55 8.42 8.11 3h60B1 LYS 232 HA 0.00 0.13 0.51 -0.75 4.32 4.21 3h60B1 LYS 232 HB2 0.01 0.01 0.04 -0.04 1.87 1.88 3h60B1 LYS 232 HB3 0.00 -0.11 0.12 -0.04 1.79 1.76 3h60B1 LYS 232 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 3h60B1 LYS 232 HG3 0.02 0.04 0.02 -0.04 1.46 1.49 3h60B1 LYS 232 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 3h60B1 LYS 232 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 3h60B1 LYS 232 HE2 0.03 0.05 0.02 -0.04 2.99 3.04 3h60B1 LYS 232 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 3h60B1 GLU 233 H 0.00 0.15 0.14 -0.55 8.60 8.34 3h60B1 GLU 233 HA -0.00 0.08 0.07 -0.75 4.29 3.69 3h60B1 GLU 233 HB2 0.00 0.08 0.07 -0.04 2.09 2.20 3h60B1 GLU 233 HB3 -0.00 -0.05 0.16 -0.04 1.99 2.06 3h60B1 GLU 233 HG2 -0.00 0.03 -0.21 -0.04 2.34 2.11 3h60B1 GLU 233 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 3h60B1 THR 234 H -0.00 0.01 -0.24 -0.55 8.28 7.49 3h60B1 THR 234 HA -0.01 0.22 0.71 -0.75 4.39 4.55 3h60B1 THR 234 HB -0.02 0.05 0.16 -0.04 4.32 4.47 3h60B1 THR 234 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 3h60B1 GLU 235 H -0.01 0.47 -0.31 -0.55 8.60 8.20 3h60B1 GLU 235 HA -0.03 0.17 0.74 -0.75 4.29 4.42 3h60B1 GLU 235 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 3h60B1 GLU 235 HB3 0.01 0.16 0.03 -0.04 1.99 2.15 3h60B1 GLU 235 HG2 0.01 0.15 0.06 -0.04 2.34 2.52 3h60B1 GLU 235 HG3 0.00 -0.13 -0.12 -0.04 2.34 2.05 3h60B1 LYS 236 H -0.06 0.23 0.25 -0.55 8.42 8.29 3h60B1 LYS 236 HA -0.06 0.23 1.09 -0.75 4.32 4.82 3h60B1 LYS 236 HB2 -0.20 0.06 0.12 -0.04 1.87 1.81 3h60B1 LYS 236 HB3 -0.12 -0.07 -0.01 -0.04 1.79 1.55 3h60B1 LYS 236 HG2 -0.13 -0.00 0.13 -0.04 1.46 1.41 3h60B1 LYS 236 HG3 -0.19 0.04 -0.31 -0.04 1.46 0.97 3h60B1 LYS 236 HD2 -0.19 -0.05 0.01 -0.04 1.69 1.42 3h60B1 LYS 236 HD3 -0.26 0.05 -0.02 -0.04 1.68 1.41 3h60B1 LYS 236 HE2 -0.75 0.04 -0.08 -0.04 2.99 2.16 3h60B1 LYS 236 HE3 -0.38 -0.04 -0.04 -0.04 2.99 2.49 3h60B1 ILE 237 H -0.07 0.62 0.35 -0.55 8.25 8.60 3h60B1 ILE 237 HA -0.10 0.25 0.50 -0.75 4.18 4.07 3h60B1 ILE 237 HB -0.01 0.02 -0.23 -0.04 1.89 1.63 3h60B1 ILE 237 HG12 -0.02 0.02 -0.28 -0.04 1.49 1.17 3h60B1 ILE 237 HG13 -0.01 0.10 -0.22 -0.04 1.21 1.05 3h60B1 ILE 237 HG23 -0.02 -0.03 -0.24 -0.04 0.93 0.60 3h60B1 ILE 237 HD13 0.09 -0.01 -0.24 -0.04 0.88 0.68 3h60B1 THR 238 H -0.21 0.61 0.21 -0.55 8.28 8.34 3h60B1 THR 238 HA 0.01 0.35 1.11 -0.75 4.39 5.11 3h60B1 THR 238 HB -0.95 0.02 0.16 -0.04 4.32 3.50 3h60B1 THR 238 HG23 -0.31 -0.02 -0.20 -0.04 1.22 0.65 3h60B1 VAL 239 H -0.02 0.72 0.29 -0.55 8.24 8.68 3h60B1 VAL 239 HA -0.08 0.19 1.06 -0.75 4.13 4.54 3h60B1 VAL 239 HB 0.00 -0.06 0.05 -0.04 2.12 2.08 3h60B1 VAL 239 HG13 0.01 -0.00 -0.23 -0.04 0.97 0.70 3h60B1 VAL 239 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 3h60B1 CYS 240 H -0.24 0.79 0.36 -0.55 8.50 8.86 3h60B1 CYS 240 HA -0.00 0.12 0.97 -0.75 4.58 4.92 3h60B1 CYS 240 HB2 -0.97 -0.04 0.10 -0.04 2.97 2.02 3h60B1 CYS 240 HB3 -0.15 0.04 0.06 -0.04 2.97 2.87 3h60B1 GLY 241 H 0.04 0.15 -0.01 -0.55 8.43 8.06 3h60B1 GLY 241 HA2 0.04 0.19 0.64 -0.51 4.01 4.36 3h60B1 GLY 241 HA3 0.02 0.17 0.22 -0.51 4.01 3.92 3h60B1 ASP 242 H -0.10 0.09 0.22 -0.55 8.40 8.06 3h60B1 ASP 242 HA -0.21 0.33 0.32 -0.75 4.63 4.32 3h60B1 ASP 242 HB2 -0.68 -0.09 0.00 -0.04 2.71 1.91 3h60B1 ASP 242 HB3 -0.41 0.06 0.07 -0.04 2.70 2.38 3h60B1 THR 243 H -0.20 0.31 0.23 -0.55 8.28 8.07 3h60B1 THR 243 HA -0.05 0.27 0.72 -0.75 4.39 4.58 3h60B1 THR 243 HB 0.07 -0.11 -0.01 -0.04 4.32 4.22 3h60B1 THR 243 HG23 0.22 0.11 -0.16 -0.04 1.22 1.34 3h60B1 HIS 244 H -0.30 0.54 0.25 -0.55 8.41 8.35 3h60B1 HIS 244 HA -0.04 0.06 -0.08 -0.75 4.63 3.82 3h60B1 HIS 244 HB2 0.18 -0.00 -0.26 -0.04 3.26 3.13 3h60B1 HIS 244 HB3 0.09 -0.07 0.20 -0.04 3.20 3.38 3h60B1 HIS 244 HD2 0.01 -0.03 -0.12 -0.04 6.97 6.78 3h60B1 HIS 244 HE1 -1.01 -0.10 0.05 -0.04 7.75 6.65 3h60B1 GLY 245 H 0.07 0.59 -0.08 -0.55 8.43 8.45 3h60B1 GLY 245 HA2 0.13 0.05 0.09 -0.51 4.01 3.77 3h60B1 GLY 245 HA3 0.14 -0.02 0.09 -0.51 4.01 3.70 3h60B1 GLN 246 H 0.15 0.51 -0.64 -0.55 8.47 7.94 3h60B1 GLN 246 HA 0.26 0.07 0.78 -0.75 4.36 4.71 3h60B1 GLN 246 HB2 0.14 0.14 0.21 -0.04 2.15 2.59 3h60B1 GLN 246 HB3 0.16 -0.06 0.14 -0.04 2.02 2.22 3h60B1 GLN 246 HG2 0.15 -0.10 0.02 -0.04 2.40 2.43 3h60B1 GLN 246 HG3 0.18 0.27 0.01 -0.04 2.39 2.81 3h60B1 GLN 246 HE21 0.18 0.34 -0.27 -0.04 6.97 7.17 3h60B1 GLN 246 HE22 0.16 -0.09 0.03 -0.04 7.69 7.74 3h60B1 PHE 247 H 0.34 0.37 -0.23 -0.55 8.34 8.27 3h60B1 PHE 247 HA -0.07 0.06 0.21 -0.75 4.62 4.07 3h60B1 PHE 247 HB2 -0.06 0.01 0.06 -0.04 3.15 3.12 3h60B1 PHE 247 HB3 -0.44 0.04 0.07 -0.04 3.06 2.70 3h60B1 PHE 247 HD2 -0.77 0.00 -0.25 -0.04 7.28 6.22 3h60B1 PHE 247 HE2 -0.06 0.06 -0.16 -0.04 7.38 7.18 3h60B1 PHE 247 HZ 0.11 0.06 -0.00 -0.04 7.32 7.44 3h60B1 TYR 248 H 0.08 0.12 -0.14 -0.55 8.29 7.80 3h60B1 TYR 248 HA -0.23 0.10 0.52 -0.75 4.56 4.19 3h60B1 TYR 248 HB2 0.01 -0.01 0.04 -0.04 3.06 3.05 3h60B1 TYR 248 HB3 -0.01 0.16 0.05 -0.04 2.98 3.15 3h60B1 TYR 248 HD2 -0.29 -0.04 0.09 -0.04 7.15 6.86 3h60B1 TYR 248 HE2 -0.79 0.03 0.11 -0.04 6.85 6.16 3h60B1 ASP 249 H 0.09 0.12 -0.30 -0.55 8.40 7.75 3h60B1 ASP 249 HA 0.11 0.08 0.60 -0.75 4.63 4.67 3h60B1 ASP 249 HB2 0.13 0.13 0.17 -0.04 2.71 3.10 3h60B1 ASP 249 HB3 0.26 0.09 0.07 -0.04 2.70 3.08 3h60B1 LEU 250 H -0.12 0.36 -0.09 -0.55 8.37 7.97 3h60B1 LEU 250 HA -0.23 0.11 0.53 -0.75 4.35 4.00 3h60B1 LEU 250 HB2 -0.12 -0.02 0.02 -0.04 1.64 1.48 3h60B1 LEU 250 HB3 -0.34 0.11 0.09 -0.04 1.64 1.46 3h60B1 LEU 250 HG -0.47 0.02 -0.33 -0.04 1.64 0.82 3h60B1 LEU 250 HD13 -0.37 0.00 -0.03 -0.04 0.93 0.49 3h60B1 LEU 250 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.75 3h60B1 LEU 251 H -0.50 0.48 -0.12 -0.55 8.37 7.68 3h60B1 LEU 251 HA -0.17 0.04 0.52 -0.75 4.35 3.99 3h60B1 LEU 251 HB2 -0.22 0.13 0.06 -0.04 1.64 1.57 3h60B1 LEU 251 HB3 -0.11 -0.03 -0.03 -0.04 1.64 1.44 3h60B1 LEU 251 HG -1.24 0.16 0.06 -0.04 1.64 0.57 3h60B1 LEU 251 HD13 -0.13 0.00 -0.01 -0.04 0.93 0.75 3h60B1 LEU 251 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.61 3h60B1 ASN 252 H -0.14 0.31 -0.42 -0.55 8.53 7.74 3h60B1 ASN 252 HA -0.05 0.00 0.47 -0.75 4.76 4.43 3h60B1 ASN 252 HB2 0.02 0.06 0.15 -0.04 2.88 3.08 3h60B1 ASN 252 HB3 -0.00 0.12 0.17 -0.04 2.79 3.04 3h60B1 ASN 252 HD21 0.14 -0.05 -0.01 -0.04 7.03 7.07 3h60B1 ASN 252 HD22 0.23 0.06 -0.03 -0.04 7.74 7.96 3h60B1 ILE 253 H -0.31 0.48 -0.13 -0.55 8.25 7.74 3h60B1 ILE 253 HA -0.49 0.01 0.36 -0.75 4.18 3.32 3h60B1 ILE 253 HB -0.51 0.11 0.10 -0.04 1.89 1.55 3h60B1 ILE 253 HG12 -0.75 -0.04 -0.05 -0.04 1.49 0.61 3h60B1 ILE 253 HG13 -0.35 0.21 0.08 -0.04 1.21 1.11 3h60B1 ILE 253 HG23 -0.33 -0.00 -0.17 -0.04 0.93 0.38 3h60B1 ILE 253 HD13 0.06 -0.01 -0.02 -0.04 0.88 0.87 3h60B1 PHE 254 H -0.42 0.41 -0.28 -0.55 8.34 7.50 3h60B1 PHE 254 HA -0.06 0.24 0.25 -0.75 4.62 4.31 3h60B1 PHE 254 HB2 -0.07 0.02 -0.01 -0.04 3.15 3.05 3h60B1 PHE 254 HB3 -0.08 -0.09 -0.17 -0.04 3.06 2.69 3h60B1 PHE 254 HD2 -0.14 0.05 -0.10 -0.04 7.28 7.05 3h60B1 PHE 254 HE2 -0.36 -0.04 -0.11 -0.04 7.38 6.83 3h60B1 PHE 254 HZ -0.17 -0.06 -0.09 -0.04 7.32 6.96 3h60B1 GLU 255 H 0.01 0.43 -0.33 -0.55 8.60 8.16 3h60B1 GLU 255 HA 0.05 -0.00 0.57 -0.75 4.29 4.15 3h60B1 GLU 255 HB2 0.00 0.08 0.17 -0.04 2.09 2.30 3h60B1 GLU 255 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 3h60B1 GLU 255 HG2 0.04 -0.07 -0.01 -0.04 2.34 2.26 3h60B1 GLU 255 HG3 0.04 0.24 0.02 -0.04 2.34 2.59 3h60B1 LEU 256 H -0.04 0.66 -0.02 -0.55 8.37 8.43 3h60B1 LEU 256 HA 0.04 -0.02 0.32 -0.75 4.35 3.94 3h60B1 LEU 256 HB2 -0.02 0.08 0.08 -0.04 1.64 1.74 3h60B1 LEU 256 HB3 0.11 -0.05 0.03 -0.04 1.64 1.69 3h60B1 LEU 256 HG -0.05 0.30 0.06 -0.04 1.64 1.90 3h60B1 LEU 256 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3h60B1 LEU 256 HD23 0.06 -0.04 -0.02 -0.04 0.89 0.85 3h60B1 ASN 257 H -0.01 0.38 -0.34 -0.55 8.53 8.02 3h60B1 ASN 257 HA 0.02 0.13 0.58 -0.75 4.76 4.74 3h60B1 ASN 257 HB2 -0.43 -0.12 -0.13 -0.04 2.88 2.17 3h60B1 ASN 257 HB3 -0.11 0.13 -0.08 -0.04 2.79 2.70 3h60B1 ASN 257 HD21 -0.36 -0.05 -0.09 -0.04 7.03 6.49 3h60B1 ASN 257 HD22 -0.27 0.06 -0.15 -0.04 7.74 7.33 3h60B1 GLY 258 H 0.05 0.20 -0.33 -0.55 8.43 7.80 3h60B1 GLY 258 HA2 0.03 -0.07 0.37 -0.51 4.01 3.83 3h60B1 GLY 258 HA3 0.02 0.07 0.53 -0.51 4.01 4.12 3h60B1 LEU 259 H -0.03 -0.02 0.11 -0.55 8.37 7.90 3h60B1 LEU 259 HA -0.41 0.05 0.50 -0.75 4.35 3.74 3h60B1 LEU 259 HB2 -0.07 -0.07 0.09 -0.04 1.64 1.55 3h60B1 LEU 259 HB3 -0.19 0.09 0.06 -0.04 1.64 1.56 3h60B1 LEU 259 HG -0.02 0.01 0.01 -0.04 1.64 1.60 3h60B1 LEU 259 HD13 0.05 -0.03 -0.00 -0.04 0.93 0.91 3h60B1 LEU 259 HD23 -0.12 -0.00 -0.01 -0.04 0.89 0.71 3h60B1 PRO 260 HA 0.08 0.39 0.55 -0.51 4.44 4.95 3h60B1 PRO 260 HB2 -0.40 -0.06 -0.08 -0.04 2.28 1.69 3h60B1 PRO 260 HB3 0.14 0.07 0.09 -0.04 2.02 2.29 3h60B1 PRO 260 HG2 -2.92 -0.06 0.04 -0.04 2.03 -0.95 3h60B1 PRO 260 HG3 -1.03 0.04 0.04 -0.04 2.03 1.04 3h60B1 PRO 260 HD2 -1.52 -0.03 0.19 -0.04 3.68 2.28 3h60B1 PRO 260 HD3 -1.72 0.17 0.16 -0.04 3.65 2.23 3h60B1 SER 261 H -0.23 0.57 0.18 -0.55 8.46 8.43 3h60B1 SER 261 HA -1.58 0.10 0.33 -0.75 4.49 2.58 3h60B1 SER 261 HB2 -0.28 -0.11 0.17 -0.04 3.95 3.68 3h60B1 SER 261 HB3 -0.24 0.25 -0.18 -0.04 3.93 3.71 3h60B1 GLU 262 H -0.38 0.15 0.11 -0.55 8.60 7.93 3h60B1 GLU 262 HA -0.77 0.17 0.57 -0.75 4.29 3.51 3h60B1 GLU 262 HB2 -0.20 -0.02 0.04 -0.04 2.09 1.86 3h60B1 GLU 262 HB3 -0.49 0.04 0.11 -0.04 1.99 1.61 3h60B1 GLU 262 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 3h60B1 GLU 262 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 3h60B1 THR 263 H -0.22 0.00 -0.21 -0.55 8.28 7.30 3h60B1 THR 263 HA -0.14 0.28 1.10 -0.75 4.39 4.87 3h60B1 THR 263 HB -0.09 0.05 0.10 -0.04 4.32 4.34 3h60B1 THR 263 HG23 -0.08 -0.02 -0.04 -0.04 1.22 1.04 3h60B1 ASN 264 H -0.18 -0.04 -0.40 -0.55 8.53 7.36 3h60B1 ASN 264 HA -0.13 0.24 0.84 -0.75 4.76 4.95 3h60B1 ASN 264 HB2 -0.10 -0.12 -0.09 -0.04 2.88 2.52 3h60B1 ASN 264 HB3 -0.08 -0.02 0.19 -0.04 2.79 2.84 3h60B1 ASN 264 HD21 -0.00 0.45 -0.02 -0.04 7.03 7.42 3h60B1 ASN 264 HD22 0.03 0.14 -0.32 -0.04 7.74 7.55 3h60B1 PRO 265 HA 0.13 0.21 0.63 -0.51 4.44 4.90 3h60B1 PRO 265 HB2 0.11 -0.07 0.05 -0.04 2.28 2.33 3h60B1 PRO 265 HB3 0.23 0.00 0.23 -0.04 2.02 2.44 3h60B1 PRO 265 HG2 0.05 0.16 0.16 -0.04 2.03 2.36 3h60B1 PRO 265 HG3 0.10 0.01 0.01 -0.04 2.03 2.11 3h60B1 PRO 265 HD2 -0.09 0.14 0.02 -0.04 3.68 3.70 3h60B1 PRO 265 HD3 -0.08 0.05 -0.74 -0.04 3.65 2.84 3h60B1 TYR 266 H 0.23 0.50 0.45 -0.55 8.29 8.92 3h60B1 TYR 266 HA -0.05 0.27 1.08 -0.75 4.56 5.10 3h60B1 TYR 266 HB2 -0.14 -0.07 0.09 -0.04 3.06 2.90 3h60B1 TYR 266 HB3 -0.15 -0.04 -0.14 -0.04 2.98 2.60 3h60B1 TYR 266 HD2 -0.16 -0.02 -0.10 -0.04 7.15 6.82 3h60B1 TYR 266 HE2 -0.11 0.03 -0.24 -0.04 6.85 6.49 3h60B1 ILE 267 H -0.05 0.69 0.39 -0.55 8.25 8.73 3h60B1 ILE 267 HA 0.10 0.23 0.91 -0.75 4.18 4.66 3h60B1 ILE 267 HB -0.01 -0.08 0.11 -0.04 1.89 1.87 3h60B1 ILE 267 HG12 0.03 0.02 -0.33 -0.04 1.49 1.16 3h60B1 ILE 267 HG13 -0.01 -0.04 -0.20 -0.04 1.21 0.92 3h60B1 ILE 267 HG23 0.06 -0.02 -0.35 -0.04 0.93 0.57 3h60B1 ILE 267 HD13 0.03 0.03 -0.21 -0.04 0.88 0.68 3h60B1 PHE 268 H 0.22 0.87 0.31 -0.55 8.34 9.19 3h60B1 PHE 268 HA 0.11 0.26 1.11 -0.75 4.62 5.35 3h60B1 PHE 268 HB2 0.06 -0.01 0.13 -0.04 3.15 3.29 3h60B1 PHE 268 HB3 0.36 -0.05 -0.08 -0.04 3.06 3.25 3h60B1 PHE 268 HD2 -0.12 0.05 -0.16 -0.04 7.28 7.00 3h60B1 PHE 268 HE2 -0.15 0.02 -0.10 -0.04 7.38 7.11 3h60B1 PHE 268 HZ -0.25 0.03 -0.10 -0.04 7.32 6.97 3h60B1 ASN 269 H 0.14 0.59 -0.00 -0.55 8.53 8.71 3h60B1 ASN 269 HA 0.11 0.05 0.17 -0.75 4.76 4.33 3h60B1 ASN 269 HB2 0.05 0.07 -0.09 -0.04 2.88 2.87 3h60B1 ASN 269 HB3 0.06 -0.05 0.14 -0.04 2.79 2.90 3h60B1 ASN 269 HD21 0.00 0.50 -0.17 -0.04 7.03 7.32 3h60B1 ASN 269 HD22 0.03 -0.02 -0.25 -0.04 7.74 7.46 3h60B1 GLY 270 H 0.03 0.30 -0.13 -0.55 8.43 8.08 3h60B1 GLY 270 HA2 -1.16 0.08 0.32 -0.51 4.01 2.74 3h60B1 GLY 270 HA3 -0.55 0.06 0.05 -0.51 4.01 3.06 3h60B1 ASP 271 H -0.91 0.00 0.19 -0.55 8.40 7.14 3h60B1 ASP 271 HA -0.58 -0.03 0.39 -0.75 4.63 3.66 3h60B1 ASP 271 HB2 -0.36 0.17 -0.09 -0.04 2.71 2.39 3h60B1 ASP 271 HB3 -1.07 0.01 0.28 -0.04 2.70 1.88 3h60B1 PHE 272 H -1.07 0.10 -0.13 -0.55 8.34 6.70 3h60B1 PHE 272 HA -0.19 0.07 0.61 -0.75 4.62 4.35 3h60B1 PHE 272 HB2 -0.29 -0.00 -0.12 -0.04 3.15 2.69 3h60B1 PHE 272 HB3 -0.19 0.04 -0.05 -0.04 3.06 2.83 3h60B1 PHE 272 HD2 -0.22 0.01 -0.12 -0.04 7.28 6.92 3h60B1 PHE 272 HE2 0.00 0.08 -0.15 -0.04 7.38 7.27 3h60B1 PHE 272 HZ 0.03 0.16 0.05 -0.04 7.32 7.51 3h60B1 VAL 273 H -0.27 0.06 -0.09 -0.55 8.24 7.39 3h60B1 VAL 273 HA -0.07 0.18 1.02 -0.75 4.13 4.52 3h60B1 VAL 273 HB -0.51 -0.16 0.07 -0.04 2.12 1.48 3h60B1 VAL 273 HG13 -0.63 0.03 -0.19 -0.04 0.97 0.14 3h60B1 VAL 273 HG23 -0.37 0.00 -0.15 -0.04 0.95 0.39 3h60B1 ASP 274 H 0.11 0.01 0.04 -0.55 8.40 8.01 3h60B1 ASP 274 HA 0.22 -0.04 0.28 -0.75 4.63 4.33 3h60B1 ASP 274 HB2 0.06 0.24 0.31 -0.04 2.71 3.29 3h60B1 ASP 274 HB3 0.17 0.10 0.09 -0.04 2.70 3.01 3h60B1 ARG 275 H 0.14 0.76 0.29 -0.55 8.46 9.10 3h60B1 ARG 275 HA 0.03 0.05 0.48 -0.75 4.34 4.14 3h60B1 ARG 275 HB2 -0.18 0.17 0.21 -0.04 1.90 2.06 3h60B1 ARG 275 HB3 -0.23 -0.02 0.09 -0.04 1.80 1.60 3h60B1 ARG 275 HG2 -0.05 0.01 0.05 -0.04 1.67 1.64 3h60B1 ARG 275 HG3 -0.54 0.02 -0.18 -0.04 1.67 0.92 3h60B1 ARG 275 HD2 -0.38 -0.01 -0.02 -0.04 3.22 2.77 3h60B1 ARG 275 HD3 -0.18 0.01 0.02 -0.04 3.22 3.03 3h60B1 GLY 276 H 0.09 0.57 -0.03 -0.55 8.43 8.52 3h60B1 GLY 276 HA2 -0.00 0.05 0.55 -0.51 4.01 4.10 3h60B1 GLY 276 HA3 0.09 0.25 0.27 -0.51 4.01 4.11 3h60B1 SER 277 H -0.20 0.27 0.14 -0.55 8.46 8.12 3h60B1 SER 277 HA 0.02 0.06 0.34 -0.75 4.49 4.16 3h60B1 SER 277 HB2 -0.53 0.13 -0.04 -0.04 3.95 3.47 3h60B1 SER 277 HB3 -0.27 0.01 0.13 -0.04 3.93 3.76 3h60B1 PHE 278 H 0.07 0.38 -0.16 -0.55 8.34 8.08 3h60B1 PHE 278 HA 0.03 0.22 0.86 -0.75 4.62 4.97 3h60B1 PHE 278 HB2 0.12 -0.09 0.22 -0.04 3.15 3.37 3h60B1 PHE 278 HB3 -0.05 -0.01 0.22 -0.04 3.06 3.18 3h60B1 PHE 278 HD2 0.10 0.03 0.11 -0.04 7.28 7.47 3h60B1 PHE 278 HE2 -0.07 0.07 0.02 -0.04 7.38 7.35 3h60B1 PHE 278 HZ 0.16 0.20 0.03 -0.04 7.32 7.67 3h60B1 SER 279 H 0.11 0.28 -0.21 -0.55 8.46 8.10 3h60B1 SER 279 HA 0.09 0.06 0.48 -0.75 4.49 4.37 3h60B1 SER 279 HB2 0.33 0.04 0.03 -0.04 3.95 4.31 3h60B1 SER 279 HB3 0.07 -0.03 0.01 -0.04 3.93 3.94 3h60B1 VAL 280 H 0.08 0.17 -0.22 -0.55 8.24 7.72 3h60B1 VAL 280 HA 0.19 0.06 0.34 -0.75 4.13 3.97 3h60B1 VAL 280 HB -0.01 0.05 -0.03 -0.04 2.12 2.09 3h60B1 VAL 280 HG13 0.25 0.02 -0.19 -0.04 0.97 1.01 3h60B1 VAL 280 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 3h60B1 GLU 281 H -0.15 0.10 -0.38 -0.55 8.60 7.62 3h60B1 GLU 281 HA -0.93 0.06 0.41 -0.75 4.29 3.08 3h60B1 GLU 281 HB2 -0.51 0.05 0.13 -0.04 2.09 1.72 3h60B1 GLU 281 HB3 -1.62 0.04 -0.02 -0.04 1.99 0.34 3h60B1 GLU 281 HG2 -0.81 0.13 0.03 -0.04 2.34 1.65 3h60B1 GLU 281 HG3 -1.73 0.01 -0.01 -0.04 2.34 0.56 3h60B1 VAL 282 H 0.04 0.50 -0.05 -0.55 8.24 8.18 3h60B1 VAL 282 HA 0.25 0.06 0.38 -0.75 4.13 4.07 3h60B1 VAL 282 HB 0.05 0.06 0.12 -0.04 2.12 2.31 3h60B1 VAL 282 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 3h60B1 VAL 282 HG23 0.17 0.01 -0.20 -0.04 0.95 0.88 3h60B1 ILE 283 H -0.02 0.49 -0.25 -0.55 8.25 7.92 3h60B1 ILE 283 HA -0.29 0.04 0.18 -0.75 4.18 3.35 3h60B1 ILE 283 HB -0.19 -0.01 -0.01 -0.04 1.89 1.64 3h60B1 ILE 283 HG12 0.08 -0.02 -0.08 -0.04 1.49 1.42 3h60B1 ILE 283 HG13 -0.77 0.02 -0.13 -0.04 1.21 0.29 3h60B1 ILE 283 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.89 3h60B1 ILE 283 HD13 -0.46 -0.01 -0.06 -0.04 0.88 0.31 3h60B1 LEU 284 H 0.13 0.47 -0.09 -0.55 8.37 8.33 3h60B1 LEU 284 HA 0.27 0.04 0.51 -0.75 4.35 4.42 3h60B1 LEU 284 HB2 0.35 0.12 0.09 -0.04 1.64 2.16 3h60B1 LEU 284 HB3 0.31 -0.04 -0.01 -0.04 1.64 1.86 3h60B1 LEU 284 HG 0.46 0.01 0.02 -0.04 1.64 2.09 3h60B1 LEU 284 HD13 0.37 -0.01 -0.04 -0.04 0.93 1.20 3h60B1 LEU 284 HD23 0.31 -0.00 -0.03 -0.04 0.89 1.13 3h60B1 THR 285 H 0.21 0.47 -0.21 -0.55 8.28 8.20 3h60B1 THR 285 HA 0.08 -0.01 0.49 -0.75 4.39 4.20 3h60B1 THR 285 HB 0.26 0.13 0.11 -0.04 4.32 4.78 3h60B1 THR 285 HG23 0.34 -0.01 -0.13 -0.04 1.22 1.39 3h60B1 LEU 286 H 0.00 0.57 -0.13 -0.55 8.37 8.27 3h60B1 LEU 286 HA 0.14 0.06 0.39 -0.75 4.35 4.19 3h60B1 LEU 286 HB2 -0.35 0.03 0.07 -0.04 1.64 1.35 3h60B1 LEU 286 HB3 -0.16 0.00 -0.10 -0.04 1.64 1.34 3h60B1 LEU 286 HG -0.18 0.18 0.01 -0.04 1.64 1.60 3h60B1 LEU 286 HD13 -0.63 -0.03 -0.10 -0.04 0.93 0.13 3h60B1 LEU 286 HD23 -0.41 0.00 -0.09 -0.04 0.89 0.36 3h60B1 PHE 287 H 0.03 0.63 -0.10 -0.55 8.34 8.35 3h60B1 PHE 287 HA 0.06 0.07 0.39 -0.75 4.62 4.39 3h60B1 PHE 287 HB2 0.10 0.00 0.12 -0.04 3.15 3.33 3h60B1 PHE 287 HB3 0.04 -0.03 -0.11 -0.04 3.06 2.92 3h60B1 PHE 287 HD2 0.12 -0.03 -0.12 -0.04 7.28 7.21 3h60B1 PHE 287 HE2 0.27 -0.01 -0.10 -0.04 7.38 7.50 3h60B1 PHE 287 HZ 0.57 -0.00 -0.13 -0.04 7.32 7.71 3h60B1 GLY 288 H 0.12 0.71 -0.23 -0.55 8.43 8.47 3h60B1 GLY 288 HA2 -0.02 -0.04 0.45 -0.51 4.01 3.89 3h60B1 GLY 288 HA3 -0.06 0.03 0.29 -0.51 4.01 3.75 3h60B1 PHE 289 H -0.19 0.57 -0.18 -0.55 8.34 7.98 3h60B1 PHE 289 HA -0.30 -0.05 0.42 -0.75 4.62 3.95 3h60B1 PHE 289 HB2 -1.07 0.11 0.07 -0.04 3.15 2.22 3h60B1 PHE 289 HB3 -1.65 0.01 -0.08 -0.04 3.06 1.29 3h60B1 PHE 289 HD2 -0.21 0.00 -0.05 -0.04 7.28 6.98 3h60B1 PHE 289 HE2 -0.16 -0.02 -0.04 -0.04 7.38 7.12 3h60B1 PHE 289 HZ -0.26 -0.03 -0.04 -0.04 7.32 6.95 3h60B1 LYS 290 H 0.05 0.41 -0.31 -0.55 8.42 8.02 3h60B1 LYS 290 HA 0.31 0.13 0.38 -0.75 4.32 4.39 3h60B1 LYS 290 HB2 0.40 -0.01 0.00 -0.04 1.87 2.22 3h60B1 LYS 290 HB3 0.20 0.01 0.13 -0.04 1.79 2.09 3h60B1 LYS 290 HG2 0.20 -0.07 -0.02 -0.04 1.46 1.52 3h60B1 LYS 290 HG3 0.09 -0.04 -0.15 -0.04 1.46 1.31 3h60B1 LYS 290 HD2 0.14 -0.09 0.10 -0.04 1.69 1.79 3h60B1 LYS 290 HD3 0.26 0.25 0.11 -0.04 1.68 2.26 3h60B1 LYS 290 HE2 0.15 -0.09 0.07 -0.04 2.99 3.07 3h60B1 LYS 290 HE3 0.08 -0.07 0.02 -0.04 2.99 2.98 3h60B1 LEU 291 H -0.00 0.51 -0.13 -0.55 8.37 8.21 3h60B1 LEU 291 HA -0.04 0.05 0.48 -0.75 4.35 4.08 3h60B1 LEU 291 HB2 -0.09 0.05 0.15 -0.04 1.64 1.71 3h60B1 LEU 291 HB3 -0.11 -0.09 0.04 -0.04 1.64 1.44 3h60B1 LEU 291 HG -0.05 0.13 0.05 -0.04 1.64 1.72 3h60B1 LEU 291 HD13 -0.11 -0.01 0.02 -0.04 0.93 0.79 3h60B1 LEU 291 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 3h60B1 LEU 292 H -0.14 0.44 -0.21 -0.55 8.37 7.91 3h60B1 LEU 292 HA -0.25 0.02 0.39 -0.75 4.35 3.76 3h60B1 LEU 292 HB2 -0.29 -0.04 -0.05 -0.04 1.64 1.23 3h60B1 LEU 292 HB3 -0.37 0.07 0.05 -0.04 1.64 1.35 3h60B1 LEU 292 HG -1.42 0.03 -0.22 -0.04 1.64 -0.00 3h60B1 LEU 292 HD13 -0.26 -0.04 -0.13 -0.04 0.93 0.47 3h60B1 LEU 292 HD23 -0.12 -0.02 -0.18 -0.04 0.89 0.53 3h60B1 TYR 293 H 0.00 0.67 -0.16 -0.55 8.29 8.25 3h60B1 TYR 293 HA 0.08 0.17 0.90 -0.75 4.56 4.96 3h60B1 TYR 293 HB2 0.15 0.08 0.02 -0.04 3.06 3.27 3h60B1 TYR 293 HB3 0.17 -0.10 -0.07 -0.04 2.98 2.94 3h60B1 TYR 293 HD2 0.04 0.06 -0.12 -0.04 7.15 7.09 3h60B1 TYR 293 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.80 3h60B1 PRO 294 HA 0.08 0.22 0.47 -0.51 4.44 4.70 3h60B1 PRO 294 HB2 0.02 -0.03 0.02 -0.04 2.28 2.26 3h60B1 PRO 294 HB3 0.02 0.05 0.14 -0.04 2.02 2.18 3h60B1 PRO 294 HG2 0.04 -0.09 0.07 -0.04 2.03 2.00 3h60B1 PRO 294 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 3h60B1 PRO 294 HD2 0.07 0.03 0.02 -0.04 3.68 3.77 3h60B1 PRO 294 HD3 -0.01 0.43 -0.39 -0.04 3.65 3.64 3h60B1 ASP 295 H 0.09 0.06 -0.23 -0.55 8.40 7.78 3h60B1 ASP 295 HA -0.06 0.25 0.85 -0.75 4.63 4.91 3h60B1 ASP 295 HB2 -0.07 -0.03 0.04 -0.04 2.71 2.61 3h60B1 ASP 295 HB3 -0.30 -0.00 0.14 -0.04 2.70 2.50 3h60B1 HIS 296 H 0.12 0.44 -0.21 -0.55 8.41 8.21 3h60B1 HIS 296 HA 0.02 0.20 0.93 -0.75 4.63 5.04 3h60B1 HIS 296 HB2 0.04 -0.03 -0.10 -0.04 3.26 3.13 3h60B1 HIS 296 HB3 0.02 0.01 0.17 -0.04 3.20 3.36 3h60B1 HIS 296 HD2 0.03 0.01 0.06 -0.04 6.97 7.03 3h60B1 HIS 296 HE1 0.05 -0.06 -0.02 -0.04 7.75 7.68 3h60B1 PHE 297 H -0.10 0.34 -0.04 -0.55 8.34 7.99 3h60B1 PHE 297 HA 0.09 0.11 1.01 -0.75 4.62 5.08 3h60B1 PHE 297 HB2 0.18 -0.06 -0.12 -0.04 3.15 3.11 3h60B1 PHE 297 HB3 0.12 0.08 0.01 -0.04 3.06 3.22 3h60B1 PHE 297 HD2 0.10 0.01 -0.16 -0.04 7.28 7.18 3h60B1 PHE 297 HE2 -0.14 -0.01 -0.08 -0.04 7.38 7.11 3h60B1 PHE 297 HZ -0.18 -0.08 -0.09 -0.04 7.32 6.94 3h60B1 HIS 298 H -0.21 0.61 0.23 -0.55 8.41 8.50 3h60B1 HIS 298 HA 0.10 0.20 0.90 -0.75 4.63 5.08 3h60B1 HIS 298 HB2 0.02 -0.04 0.09 -0.04 3.26 3.29 3h60B1 HIS 298 HB3 0.06 0.00 -0.10 -0.04 3.20 3.12 3h60B1 HIS 298 HD2 0.06 0.05 -0.09 -0.04 6.97 6.94 3h60B1 HIS 298 HE1 -0.01 0.03 -0.15 -0.04 7.75 7.58 3h60B1 LEU 299 H 0.21 0.33 0.19 -0.55 8.37 8.55 3h60B1 LEU 299 HA 0.25 0.17 0.97 -0.75 4.35 4.98 3h60B1 LEU 299 HB2 0.23 0.05 0.06 -0.04 1.64 1.94 3h60B1 LEU 299 HB3 0.10 -0.05 -0.01 -0.04 1.64 1.63 3h60B1 LEU 299 HG 0.17 0.00 -0.42 -0.04 1.64 1.36 3h60B1 LEU 299 HD13 0.25 0.01 -0.18 -0.04 0.93 0.98 3h60B1 LEU 299 HD23 -0.21 0.01 -0.10 -0.04 0.89 0.55 3h60B1 LEU 300 H 0.37 0.51 0.32 -0.55 8.37 9.03 3h60B1 LEU 300 HA 0.16 0.32 0.85 -0.75 4.35 4.93 3h60B1 LEU 300 HB2 0.10 -0.16 -0.08 -0.04 1.64 1.45 3h60B1 LEU 300 HB3 0.07 0.12 -0.18 -0.04 1.64 1.61 3h60B1 LEU 300 HG 0.12 -0.04 -0.37 -0.04 1.64 1.31 3h60B1 LEU 300 HD13 0.04 0.00 -0.28 -0.04 0.93 0.65 3h60B1 LEU 300 HD23 0.09 0.04 -0.42 -0.04 0.89 0.56 3h60B1 ARG 301 H 0.08 0.79 0.17 -0.55 8.46 8.95 3h60B1 ARG 301 HA -0.06 -0.12 0.54 -0.75 4.34 3.95 3h60B1 ARG 301 HB2 0.06 0.25 0.05 -0.04 1.90 2.23 3h60B1 ARG 301 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 3h60B1 ARG 301 HG2 -0.11 0.03 -0.01 -0.04 1.67 1.53 3h60B1 ARG 301 HG3 -0.04 -0.14 0.15 -0.04 1.67 1.61 3h60B1 ARG 301 HD2 0.06 0.26 0.06 -0.04 3.22 3.56 3h60B1 ARG 301 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.10 3h60B1 GLY 302 H -0.46 -0.02 0.31 -0.55 8.43 7.72 3h60B1 GLY 302 HA2 -0.67 0.36 0.94 -0.51 4.01 4.13 3h60B1 GLY 302 HA3 -0.93 -0.30 0.49 -0.51 4.01 2.77 3h60B1 ASN 303 H -0.69 0.34 0.21 -0.55 8.53 7.85 3h60B1 ASN 303 HA -0.38 0.17 0.48 -0.75 4.76 4.28 3h60B1 ASN 303 HB2 -1.66 -0.04 0.04 -0.04 2.88 1.18 3h60B1 ASN 303 HB3 -1.49 0.23 -0.01 -0.04 2.79 1.47 3h60B1 ASN 303 HD21 -0.46 0.01 -0.00 -0.04 7.03 6.54 3h60B1 ASN 303 HD22 -2.48 -0.02 -0.06 -0.04 7.74 5.14 3h60B1 HIS 304 H -0.28 0.01 -0.20 -0.55 8.41 7.39 3h60B1 HIS 304 HA -0.05 0.15 0.70 -0.75 4.63 4.68 3h60B1 HIS 304 HB2 -0.20 -0.10 0.10 -0.04 3.26 3.03 3h60B1 HIS 304 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.13 3h60B1 HIS 304 HD2 -0.06 -0.00 0.01 -0.04 6.97 6.87 3h60B1 HIS 304 HE1 -0.92 0.01 0.00 -0.04 7.75 6.80 3h60B1 GLU 305 H -0.30 0.43 -0.37 -0.55 8.60 7.82 3h60B1 GLU 305 HA -0.47 0.11 0.92 -0.75 4.29 4.09 3h60B1 GLU 305 HB2 -0.34 0.10 0.27 -0.04 2.09 2.08 3h60B1 GLU 305 HB3 -0.50 0.11 0.23 -0.04 1.99 1.80 3h60B1 GLU 305 HG2 -0.48 0.14 0.07 -0.04 2.34 2.02 3h60B1 GLU 305 HG3 -1.49 0.01 0.03 -0.04 2.34 0.85 3h60B1 THR 306 H 0.12 0.28 -0.52 -0.55 8.28 7.61 3h60B1 THR 306 HA 0.20 0.25 0.74 -0.75 4.39 4.83 3h60B1 THR 306 HB 0.15 -0.07 0.09 -0.04 4.32 4.45 3h60B1 THR 306 HG23 0.07 0.04 -0.22 -0.04 1.22 1.07 3h60B1 ASP 307 H 0.19 0.25 0.14 -0.55 8.40 8.43 3h60B1 ASP 307 HA 0.37 0.04 0.36 -0.75 4.63 4.65 3h60B1 ASP 307 HB2 0.16 0.00 0.15 -0.04 2.71 2.98 3h60B1 ASP 307 HB3 0.21 0.03 -0.01 -0.04 2.70 2.89 3h60B1 ASN 308 H 0.15 0.18 0.01 -0.55 8.53 8.33 3h60B1 ASN 308 HA 0.12 0.08 0.42 -0.75 4.76 4.62 3h60B1 ASN 308 HB2 0.16 -0.02 0.06 -0.04 2.88 3.04 3h60B1 ASN 308 HB3 0.15 0.08 -0.13 -0.04 2.79 2.85 3h60B1 ASN 308 HD21 0.04 0.03 -0.00 -0.04 7.03 7.06 3h60B1 ASN 308 HD22 0.07 0.06 -0.02 -0.04 7.74 7.81 3h60B1 MET 309 H 0.19 0.14 -0.32 -0.55 8.47 7.94 3h60B1 MET 309 HA 0.31 0.11 0.50 -0.75 4.52 4.69 3h60B1 MET 309 HB2 0.07 0.06 0.12 -0.04 2.15 2.36 3h60B1 MET 309 HB3 -0.10 -0.06 0.03 -0.04 2.03 1.87 3h60B1 MET 309 HG2 0.24 -0.06 -0.01 -0.04 2.63 2.76 3h60B1 MET 309 HG3 -0.16 0.21 -0.10 -0.04 2.56 2.47 3h60B1 MET 309 HE3 0.34 -0.00 -0.14 -0.04 2.10 2.26 3h60B1 ASN 310 H 0.27 0.52 -0.08 -0.55 8.53 8.70 3h60B1 ASN 310 HA 0.36 -0.10 0.38 -0.75 4.76 4.64 3h60B1 ASN 310 HB2 0.46 0.14 0.13 -0.04 2.88 3.57 3h60B1 ASN 310 HB3 0.43 -0.21 -0.02 -0.04 2.79 2.95 3h60B1 ASN 310 HD21 0.82 0.02 -0.15 -0.04 7.03 7.68 3h60B1 ASN 310 HD22 0.80 -0.03 -0.18 -0.04 7.74 8.29 3h60B1 GLN 311 H 0.15 0.60 -0.26 -0.55 8.47 8.41 3h60B1 GLN 311 HA -0.03 -0.06 0.32 -0.75 4.36 3.83 3h60B1 GLN 311 HB2 0.04 0.11 0.03 -0.04 2.15 2.29 3h60B1 GLN 311 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 3h60B1 GLN 311 HG2 0.13 0.81 0.13 -0.04 2.40 3.43 3h60B1 GLN 311 HG3 0.08 -0.06 -0.07 -0.04 2.39 2.30 3h60B1 GLN 311 HE21 0.32 -0.02 -0.04 -0.04 6.97 7.18 3h60B1 GLN 311 HE22 0.26 -0.11 -0.02 -0.04 7.69 7.78 3h60B1 ILE 312 H 0.07 0.28 -0.23 -0.55 8.25 7.82 3h60B1 ILE 312 HA -0.11 0.16 0.63 -0.75 4.18 4.12 3h60B1 ILE 312 HB -0.26 0.03 0.16 -0.04 1.89 1.79 3h60B1 ILE 312 HG12 -0.07 -0.01 0.00 -0.04 1.49 1.37 3h60B1 ILE 312 HG13 0.01 0.10 0.09 -0.04 1.21 1.37 3h60B1 ILE 312 HG23 -0.67 -0.01 -0.05 -0.04 0.93 0.16 3h60B1 ILE 312 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 3h60B1 TYR 313 H 0.22 0.47 0.03 -0.55 8.29 8.46 3h60B1 TYR 313 HA 0.09 0.28 0.50 -0.75 4.56 4.67 3h60B1 TYR 313 HB2 0.27 0.11 0.14 -0.04 3.06 3.54 3h60B1 TYR 313 HB3 0.15 -0.16 0.22 -0.04 2.98 3.15 3h60B1 TYR 313 HD2 0.11 0.02 0.09 -0.04 7.15 7.33 3h60B1 TYR 313 HE2 0.11 0.02 -0.00 -0.04 6.85 6.93 3h60B1 GLY 314 H 0.13 0.34 -0.26 -0.55 8.43 8.09 3h60B1 GLY 314 HA2 0.11 0.11 -0.01 -0.51 4.01 3.72 3h60B1 GLY 314 HA3 0.17 0.17 0.79 -0.51 4.01 4.62 3h60B1 PHE 315 H 0.32 0.19 -0.03 -0.55 8.34 8.27 3h60B1 PHE 315 HA 0.03 0.02 0.14 -0.75 4.62 4.05 3h60B1 PHE 315 HB2 0.14 -0.12 0.06 -0.04 3.15 3.18 3h60B1 PHE 315 HB3 0.20 0.07 0.05 -0.04 3.06 3.33 3h60B1 PHE 315 HD2 0.22 -0.02 -0.11 -0.04 7.28 7.32 3h60B1 PHE 315 HE2 -0.19 0.02 -0.20 -0.04 7.38 6.97 3h60B1 PHE 315 HZ -1.59 0.06 -0.09 -0.04 7.32 5.65 3h60B1 GLU 316 H 0.02 0.44 -0.04 -0.55 8.60 8.47 3h60B1 GLU 316 HA -0.81 0.04 0.59 -0.75 4.29 3.35 3h60B1 GLU 316 HB2 -0.64 -0.04 -0.14 -0.04 2.09 1.23 3h60B1 GLU 316 HB3 -0.26 0.11 -0.06 -0.04 1.99 1.73 3h60B1 GLU 316 HG2 -0.41 0.02 -0.32 -0.04 2.34 1.59 3h60B1 GLU 316 HG3 -1.35 -0.05 -0.03 -0.04 2.34 0.87 3h60B1 GLY 317 H -0.11 0.16 -0.21 -0.55 8.43 7.72 3h60B1 GLY 317 HA2 -0.08 0.02 0.44 -0.51 4.01 3.89 3h60B1 GLY 317 HA3 -0.01 0.44 0.33 -0.51 4.01 4.27 3h60B1 GLU 318 H -0.13 0.52 -0.04 -0.55 8.60 8.40 3h60B1 GLU 318 HA -0.90 0.10 0.43 -0.75 4.29 3.16 3h60B1 GLU 318 HB2 -0.20 0.03 0.02 -0.04 2.09 1.90 3h60B1 GLU 318 HB3 -0.22 -0.01 0.07 -0.04 1.99 1.79 3h60B1 GLU 318 HG2 -0.32 -0.02 -0.20 -0.04 2.34 1.76 3h60B1 GLU 318 HG3 -1.02 0.11 0.01 -0.04 2.34 1.41 3h60B1 VAL 319 H -0.42 0.55 -0.12 -0.55 8.24 7.71 3h60B1 VAL 319 HA -0.02 -0.00 0.41 -0.75 4.13 3.77 3h60B1 VAL 319 HB -0.09 0.12 0.11 -0.04 2.12 2.21 3h60B1 VAL 319 HG13 0.33 0.00 -0.17 -0.04 0.97 1.09 3h60B1 VAL 319 HG23 -0.90 0.07 0.03 -0.04 0.95 0.10 3h60B1 LYS 320 H -0.14 0.61 -0.19 -0.55 8.42 8.15 3h60B1 LYS 320 HA 0.02 -0.09 0.20 -0.75 4.32 3.69 3h60B1 LYS 320 HB2 -0.08 0.12 0.10 -0.04 1.87 1.98 3h60B1 LYS 320 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.67 3h60B1 LYS 320 HG2 0.00 -0.18 -0.16 -0.04 1.46 1.08 3h60B1 LYS 320 HG3 -0.11 0.18 0.00 -0.04 1.46 1.49 3h60B1 LYS 320 HD2 -0.12 0.02 -0.15 -0.04 1.69 1.41 3h60B1 LYS 320 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 3h60B1 LYS 320 HE2 0.01 -0.11 0.01 -0.04 2.99 2.86 3h60B1 LYS 320 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 3h60B1 ALA 321 H -0.14 0.41 -0.26 -0.55 8.40 7.86 3h60B1 ALA 321 HA -0.03 0.06 0.43 -0.75 4.34 4.04 3h60B1 ALA 321 HB3 -0.07 -0.00 0.09 -0.04 1.41 1.39 3h60B1 LYS 322 H -0.20 0.36 -0.10 -0.55 8.42 7.94 3h60B1 LYS 322 HA -0.22 0.14 0.79 -0.75 4.32 4.28 3h60B1 LYS 322 HB2 -0.27 -0.03 0.07 -0.04 1.87 1.60 3h60B1 LYS 322 HB3 -0.63 -0.08 -0.00 -0.04 1.79 1.04 3h60B1 LYS 322 HG2 -0.18 0.03 -0.01 -0.04 1.46 1.26 3h60B1 LYS 322 HG3 -0.29 0.04 -0.04 -0.04 1.46 1.13 3h60B1 LYS 322 HD2 -0.19 -0.10 -0.08 -0.04 1.69 1.27 3h60B1 LYS 322 HD3 -0.13 -0.04 -0.06 -0.04 1.68 1.40 3h60B1 LYS 322 HE2 -0.04 0.07 -0.04 -0.04 2.99 2.94 3h60B1 LYS 322 HE3 -0.28 0.04 -0.02 -0.04 2.99 2.69 3h60B1 TYR 323 H 0.00 0.61 -0.19 -0.55 8.29 8.17 3h60B1 TYR 323 HA -0.01 0.16 0.86 -0.75 4.56 4.82 3h60B1 TYR 323 HB2 0.05 0.05 0.20 -0.04 3.06 3.32 3h60B1 TYR 323 HB3 0.03 -0.16 0.21 -0.04 2.98 3.02 3h60B1 TYR 323 HD2 0.05 -0.04 0.02 -0.04 7.15 7.14 3h60B1 TYR 323 HE2 0.09 -0.04 -0.08 -0.04 6.85 6.79 3h60B1 THR 324 H 0.21 0.01 0.19 -0.55 8.28 8.14 3h60B1 THR 324 HA 0.06 0.42 0.97 -0.75 4.39 5.09 3h60B1 THR 324 HB 0.04 -0.07 0.19 -0.04 4.32 4.44 3h60B1 THR 324 HG23 0.05 0.05 -0.18 -0.04 1.22 1.10 3h60B1 ALA 325 H 0.05 0.26 0.19 -0.55 8.40 8.35 3h60B1 ALA 325 HA 0.12 0.11 0.54 -0.75 4.34 4.36 3h60B1 ALA 325 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 3h60B1 GLN 326 H 0.05 0.13 -0.06 -0.55 8.47 8.05 3h60B1 GLN 326 HA 0.04 0.11 0.43 -0.75 4.36 4.19 3h60B1 GLN 326 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 3h60B1 GLN 326 HB3 0.01 0.07 -0.05 -0.04 2.02 2.01 3h60B1 GLN 326 HG2 0.02 0.04 0.02 -0.04 2.40 2.44 3h60B1 GLN 326 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 3h60B1 GLN 326 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.94 3h60B1 GLN 326 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 3h60B1 MET 327 H 0.06 0.06 -0.37 -0.55 8.47 7.67 3h60B1 MET 327 HA -0.06 0.11 0.53 -0.75 4.52 4.34 3h60B1 MET 327 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.17 3h60B1 MET 327 HB3 0.12 0.11 0.09 -0.04 2.03 2.32 3h60B1 MET 327 HG2 -0.37 0.04 -0.02 -0.04 2.63 2.24 3h60B1 MET 327 HG3 -0.11 -0.01 -0.12 -0.04 2.56 2.27 3h60B1 MET 327 HE3 -0.51 0.03 0.04 -0.04 2.10 1.62 3h60B1 TYR 328 H 0.19 0.45 -0.13 -0.55 8.29 8.25 3h60B1 TYR 328 HA 0.19 -0.00 0.48 -0.75 4.56 4.47 3h60B1 TYR 328 HB2 -0.01 0.02 0.09 -0.04 3.06 3.12 3h60B1 TYR 328 HB3 0.03 0.10 0.18 -0.04 2.98 3.25 3h60B1 TYR 328 HD2 -0.08 0.04 -0.05 -0.04 7.15 7.02 3h60B1 TYR 328 HE2 0.19 -0.01 -0.12 -0.04 6.85 6.87 3h60B1 GLU 329 H 0.06 0.51 -0.13 -0.55 8.60 8.49 3h60B1 GLU 329 HA -0.16 -0.00 0.31 -0.75 4.29 3.67 3h60B1 GLU 329 HB2 0.00 0.08 -0.01 -0.04 2.09 2.12 3h60B1 GLU 329 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 3h60B1 GLU 329 HG2 0.08 0.23 0.04 -0.04 2.34 2.64 3h60B1 GLU 329 HG3 0.06 -0.02 -0.03 -0.04 2.34 2.31 3h60B1 LEU 330 H -0.07 0.38 -0.31 -0.55 8.37 7.82 3h60B1 LEU 330 HA -0.09 0.07 0.56 -0.75 4.35 4.14 3h60B1 LEU 330 HB2 -0.07 0.05 0.13 -0.04 1.64 1.70 3h60B1 LEU 330 HB3 -0.21 0.08 0.15 -0.04 1.64 1.62 3h60B1 LEU 330 HG -0.28 -0.02 -0.18 -0.04 1.64 1.11 3h60B1 LEU 330 HD13 -0.12 -0.00 -0.03 -0.04 0.93 0.74 3h60B1 LEU 330 HD23 -0.17 -0.01 0.01 -0.04 0.89 0.67 3h60B1 PHE 331 H -0.15 0.51 -0.09 -0.55 8.34 8.05 3h60B1 PHE 331 HA -0.22 0.01 0.35 -0.75 4.62 4.00 3h60B1 PHE 331 HB2 -0.28 0.16 0.17 -0.04 3.15 3.16 3h60B1 PHE 331 HB3 -0.47 -0.05 -0.08 -0.04 3.06 2.42 3h60B1 PHE 331 HD2 0.00 0.02 -0.07 -0.04 7.28 7.20 3h60B1 PHE 331 HE2 0.16 -0.01 -0.10 -0.04 7.38 7.38 3h60B1 PHE 331 HZ 0.17 -0.01 -0.05 -0.04 7.32 7.39 3h60B1 SER 332 H -0.34 0.52 -0.18 -0.55 8.46 7.91 3h60B1 SER 332 HA -0.04 -0.04 0.28 -0.75 4.49 3.94 3h60B1 SER 332 HB2 -0.34 -0.06 0.03 -0.04 3.95 3.54 3h60B1 SER 332 HB3 -0.16 0.19 0.14 -0.04 3.93 4.06 3h60B1 GLU 333 H -0.07 0.50 -0.16 -0.55 8.60 8.32 3h60B1 GLU 333 HA 0.02 0.02 0.39 -0.75 4.29 3.97 3h60B1 GLU 333 HB2 -0.01 0.09 0.12 -0.04 2.09 2.25 3h60B1 GLU 333 HB3 0.08 -0.00 -0.03 -0.04 1.99 2.00 3h60B1 GLU 333 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 3h60B1 GLU 333 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 3h60B1 VAL 334 H -0.04 0.45 -0.20 -0.55 8.24 7.90 3h60B1 VAL 334 HA 0.15 0.08 0.54 -0.75 4.13 4.14 3h60B1 VAL 334 HB -0.01 0.01 0.11 -0.04 2.12 2.19 3h60B1 VAL 334 HG13 -0.26 -0.02 -0.13 -0.04 0.97 0.52 3h60B1 VAL 334 HG23 -0.16 0.04 -0.03 -0.04 0.95 0.75 3h60B1 PHE 335 H 0.10 0.59 -0.07 -0.55 8.34 8.41 3h60B1 PHE 335 HA 0.26 -0.05 0.34 -0.75 4.62 4.41 3h60B1 PHE 335 HB2 0.14 0.12 0.10 -0.04 3.15 3.47 3h60B1 PHE 335 HB3 0.13 0.17 0.05 -0.04 3.06 3.37 3h60B1 PHE 335 HD2 0.31 0.02 -0.19 -0.04 7.28 7.38 3h60B1 PHE 335 HE2 0.13 -0.04 -0.10 -0.04 7.38 7.33 3h60B1 PHE 335 HZ -0.44 -0.09 -0.09 -0.04 7.32 6.65 3h60B1 GLU 336 H 0.15 0.31 -0.29 -0.55 8.60 8.22 3h60B1 GLU 336 HA -0.01 0.12 0.46 -0.75 4.29 4.10 3h60B1 GLU 336 HB2 -0.13 0.19 0.04 -0.04 2.09 2.15 3h60B1 GLU 336 HB3 -0.38 -0.12 -0.09 -0.04 1.99 1.35 3h60B1 GLU 336 HG2 -0.05 0.13 -0.15 -0.04 2.34 2.23 3h60B1 GLU 336 HG3 0.04 0.08 -0.01 -0.04 2.34 2.40 3h60B1 TRP 337 H 0.24 0.31 -0.41 -0.55 7.97 7.56 3h60B1 TRP 337 HA 0.06 0.17 0.84 -0.75 4.62 4.94 3h60B1 TRP 337 HB2 0.03 0.05 0.07 -0.04 3.23 3.33 3h60B1 TRP 337 HB3 0.03 -0.03 -0.22 -0.04 3.23 2.97 3h60B1 TRP 337 HD1 -0.00 0.08 0.04 -0.04 7.22 7.29 3h60B1 TRP 337 HE1 0.00 -0.09 -0.02 -0.04 10.20 10.05 3h60B1 TRP 337 HE3 0.04 0.13 0.01 -0.04 7.59 7.73 3h60B1 TRP 337 HZ2 0.01 -0.08 0.02 -0.04 7.44 7.35 3h60B1 TRP 337 HZ3 0.02 0.03 0.06 -0.04 7.13 7.20 3h60B1 TRP 337 HH2 0.02 -0.06 0.05 -0.04 7.19 7.15 3h60B1 LEU 338 H 0.26 0.29 -0.22 -0.55 8.37 8.16 3h60B1 LEU 338 HA 0.24 0.01 0.44 -0.75 4.35 4.29 3h60B1 LEU 338 HB2 0.18 0.15 0.18 -0.04 1.64 2.10 3h60B1 LEU 338 HB3 0.21 -0.07 -0.08 -0.04 1.64 1.66 3h60B1 LEU 338 HG 0.40 0.06 0.08 -0.04 1.64 2.14 3h60B1 LEU 338 HD13 0.33 -0.05 -0.02 -0.04 0.93 1.15 3h60B1 LEU 338 HD23 0.37 -0.01 -0.11 -0.04 0.89 1.10 3h60B1 PRO 339 HA 0.13 0.12 0.61 -0.51 4.44 4.79 3h60B1 PRO 339 HB2 0.11 -0.12 0.04 -0.04 2.28 2.27 3h60B1 PRO 339 HB3 0.10 0.13 0.12 -0.04 2.02 2.33 3h60B1 PRO 339 HG2 0.15 -0.07 0.12 -0.04 2.03 2.19 3h60B1 PRO 339 HG3 0.15 0.18 0.11 -0.04 2.03 2.43 3h60B1 PRO 339 HD2 0.19 0.21 0.33 -0.04 3.68 4.36 3h60B1 PRO 339 HD3 0.19 0.17 0.29 -0.04 3.65 4.26 3h60B1 LEU 340 H 0.08 0.61 0.42 -0.55 8.37 8.93 3h60B1 LEU 340 HA 0.05 0.09 0.85 -0.75 4.35 4.59 3h60B1 LEU 340 HB2 0.07 0.03 0.09 -0.04 1.64 1.79 3h60B1 LEU 340 HB3 0.05 -0.10 0.11 -0.04 1.64 1.66 3h60B1 LEU 340 HG 0.06 0.08 0.03 -0.04 1.64 1.77 3h60B1 LEU 340 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 3h60B1 LEU 340 HD23 0.04 0.03 -0.09 -0.04 0.89 0.83 3h60B1 ALA 341 H 0.06 0.39 0.28 -0.55 8.40 8.59 3h60B1 ALA 341 HA 0.04 0.26 0.78 -0.75 4.34 4.66 3h60B1 ALA 341 HB3 0.06 -0.02 -0.08 -0.04 1.41 1.33 3h60B1 GLN 342 H 0.01 0.57 0.36 -0.55 8.47 8.86 3h60B1 GLN 342 HA -0.02 0.29 1.07 -0.75 4.36 4.95 3h60B1 GLN 342 HB2 -0.03 0.00 -0.21 -0.04 2.15 1.87 3h60B1 GLN 342 HB3 -0.04 -0.04 -0.02 -0.04 2.02 1.88 3h60B1 GLN 342 HG2 -0.12 -0.04 -0.30 -0.04 2.40 1.89 3h60B1 GLN 342 HG3 -0.13 0.06 -0.11 -0.04 2.39 2.17 3h60B1 GLN 342 HE21 -1.54 0.05 -0.19 -0.04 6.97 5.25 3h60B1 GLN 342 HE22 -0.46 -0.04 -0.21 -0.04 7.69 6.94 3h60B1 CYS 343 H -0.03 0.75 0.37 -0.55 8.50 9.04 3h60B1 CYS 343 HA -0.03 0.40 1.11 -0.75 4.58 5.31 3h60B1 CYS 343 HB2 0.01 -0.02 -0.07 -0.04 2.97 2.85 3h60B1 CYS 343 HB3 -0.01 -0.05 0.12 -0.04 2.97 2.99 3h60B1 ILE 344 H -0.06 0.73 0.31 -0.55 8.25 8.68 3h60B1 ILE 344 HA -0.05 0.24 0.95 -0.75 4.18 4.57 3h60B1 ILE 344 HB -0.06 -0.06 0.15 -0.04 1.89 1.87 3h60B1 ILE 344 HG12 -0.07 0.06 -0.13 -0.04 1.49 1.31 3h60B1 ILE 344 HG13 -0.06 0.03 -0.14 -0.04 1.21 1.01 3h60B1 ILE 344 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.67 3h60B1 ILE 344 HD13 -0.07 0.01 -0.25 -0.04 0.88 0.53 3h60B1 ASN 345 H -0.02 0.75 0.35 -0.55 8.53 9.05 3h60B1 ASN 345 HA -0.01 0.04 0.37 -0.75 4.76 4.40 3h60B1 ASN 345 HB2 -0.02 0.07 -0.10 -0.04 2.88 2.79 3h60B1 ASN 345 HB3 -0.01 0.05 0.23 -0.04 2.79 3.01 3h60B1 ASN 345 HD21 -0.00 0.33 0.16 -0.04 7.03 7.47 3h60B1 ASN 345 HD22 -0.00 0.07 0.06 -0.04 7.74 7.82 3h60B1 GLY 346 H -0.02 0.07 -0.43 -0.55 8.43 7.50 3h60B1 GLY 346 HA2 -0.02 -0.03 0.18 -0.51 4.01 3.63 3h60B1 GLY 346 HA3 -0.02 0.07 0.42 -0.51 4.01 3.97 3h60B1 LYS 347 H -0.04 0.39 -0.24 -0.55 8.42 7.98 3h60B1 LYS 347 HA -0.02 0.26 1.10 -0.75 4.32 4.91 3h60B1 LYS 347 HB2 -0.02 0.05 0.03 -0.04 1.87 1.89 3h60B1 LYS 347 HB3 -0.00 -0.11 0.01 -0.04 1.79 1.64 3h60B1 LYS 347 HG2 -0.01 0.26 -0.22 -0.04 1.46 1.45 3h60B1 LYS 347 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.34 3h60B1 LYS 347 HD2 0.02 -0.13 0.03 -0.04 1.69 1.57 3h60B1 LYS 347 HD3 -0.00 0.18 0.24 -0.04 1.68 2.05 3h60B1 LYS 347 HE2 -0.00 0.07 0.02 -0.04 2.99 3.03 3h60B1 LYS 347 HE3 0.01 -0.11 0.00 -0.04 2.99 2.85 3h60B1 VAL 348 H -0.09 0.37 0.24 -0.55 8.24 8.22 3h60B1 VAL 348 HA -0.33 0.35 1.07 -0.75 4.13 4.46 3h60B1 VAL 348 HB -0.19 -0.09 0.12 -0.04 2.12 1.92 3h60B1 VAL 348 HG13 -0.48 0.02 -0.22 -0.04 0.97 0.25 3h60B1 VAL 348 HG23 -0.39 0.02 -0.10 -0.04 0.95 0.45 3h60B1 LEU 349 H -0.10 0.50 0.26 -0.55 8.37 8.49 3h60B1 LEU 349 HA -0.01 0.24 1.03 -0.75 4.35 4.85 3h60B1 LEU 349 HB2 0.10 -0.03 -0.07 -0.04 1.64 1.59 3h60B1 LEU 349 HB3 0.10 -0.02 0.03 -0.04 1.64 1.72 3h60B1 LEU 349 HG 0.06 0.05 -0.30 -0.04 1.64 1.41 3h60B1 LEU 349 HD13 0.07 0.03 -0.16 -0.04 0.93 0.84 3h60B1 LEU 349 HD23 0.31 -0.02 -0.17 -0.04 0.89 0.96 3h60B1 ILE 350 H -0.01 0.72 0.39 -0.55 8.25 8.80 3h60B1 ILE 350 HA -0.01 0.39 1.12 -0.75 4.18 4.93 3h60B1 ILE 350 HB -0.01 -0.09 0.08 -0.04 1.89 1.83 3h60B1 ILE 350 HG12 -0.03 0.02 -0.21 -0.04 1.49 1.23 3h60B1 ILE 350 HG13 -0.06 -0.06 -0.40 -0.04 1.21 0.65 3h60B1 ILE 350 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 3h60B1 ILE 350 HD13 -0.04 -0.02 -0.20 -0.04 0.88 0.59 3h60B1 MET 351 H -0.01 0.68 0.36 -0.55 8.47 8.96 3h60B1 MET 351 HA 0.01 0.16 0.69 -0.75 4.52 4.62 3h60B1 MET 351 HB2 -0.04 0.11 0.20 -0.04 2.15 2.38 3h60B1 MET 351 HB3 -0.03 -0.06 -0.21 -0.04 2.03 1.69 3h60B1 MET 351 HG2 -0.10 -0.04 -0.56 -0.04 2.63 1.89 3h60B1 MET 351 HG3 -0.18 0.11 -0.01 -0.04 2.56 2.44 3h60B1 MET 351 HE3 -0.15 0.00 -0.26 -0.04 2.10 1.65 3h60B1 HIS 352 H 0.03 0.28 0.15 -0.55 8.41 8.32 3h60B1 HIS 352 HA -0.08 0.05 0.43 -0.75 4.63 4.29 3h60B1 HIS 352 HB2 -0.17 0.08 0.00 -0.04 3.26 3.14 3h60B1 HIS 352 HB3 -0.22 0.06 0.28 -0.04 3.20 3.28 3h60B1 HIS 352 HD2 -0.63 0.50 0.16 -0.04 6.97 6.96 3h60B1 HIS 352 HE1 -0.03 -0.09 0.08 -0.04 7.75 7.67 3h60B1 GLY 353 H -0.16 0.63 0.20 -0.55 8.43 8.55 3h60B1 GLY 353 HA2 -0.40 0.09 0.54 -0.51 4.01 3.73 3h60B1 GLY 353 HA3 -0.33 -0.12 -0.08 -0.51 4.01 2.98 3h60B1 GLY 354 H -0.18 0.29 0.12 -0.55 8.43 8.11 3h60B1 GLY 354 HA2 -0.11 0.05 0.16 -0.51 4.01 3.60 3h60B1 GLY 354 HA3 0.08 0.01 0.29 -0.51 4.01 3.89 3h60B1 LEU 355 H -1.49 0.07 -0.10 -0.55 8.37 6.31 3h60B1 LEU 355 HA -1.23 0.16 0.34 -0.75 4.35 2.87 3h60B1 LEU 355 HB2 -1.72 0.00 -0.06 -0.04 1.64 -0.18 3h60B1 LEU 355 HB3 -0.71 -0.14 0.06 -0.04 1.64 0.82 3h60B1 LEU 355 HG -0.77 -0.01 -0.16 -0.04 1.64 0.66 3h60B1 LEU 355 HD13 -0.24 0.01 -0.11 -0.04 0.93 0.54 3h60B1 LEU 355 HD23 -1.13 0.04 -0.21 -0.04 0.89 -0.45 3h60B1 PHE 356 H -0.28 0.12 0.05 -0.55 8.34 7.68 3h60B1 PHE 356 HA -0.10 0.19 0.37 -0.75 4.62 4.33 3h60B1 PHE 356 HB2 -0.06 0.16 0.07 -0.04 3.15 3.27 3h60B1 PHE 356 HB3 -0.03 -0.14 0.06 -0.04 3.06 2.92 3h60B1 PHE 356 HD2 -0.18 -0.06 -0.04 -0.04 7.28 6.96 3h60B1 PHE 356 HE2 -0.21 0.08 -0.10 -0.04 7.38 7.11 3h60B1 PHE 356 HZ -0.04 0.06 -0.12 -0.04 7.32 7.17 3h60B1 SER 357 H 0.16 0.11 0.07 -0.55 8.46 8.26 3h60B1 SER 357 HA 0.08 0.21 0.67 -0.75 4.49 4.70 3h60B1 SER 357 HB2 0.06 0.04 0.06 -0.04 3.95 4.07 3h60B1 SER 357 HB3 0.07 -0.01 -0.02 -0.04 3.93 3.93 3h60B1 GLU 358 H 0.15 0.11 -0.25 -0.55 8.60 8.06 3h60B1 GLU 358 HA 0.06 0.17 0.77 -0.75 4.29 4.53 3h60B1 GLU 358 HB2 0.03 0.03 -0.14 -0.04 2.09 1.98 3h60B1 GLU 358 HB3 0.03 0.07 0.02 -0.04 1.99 2.07 3h60B1 GLU 358 HG2 0.03 0.06 -0.10 -0.04 2.34 2.30 3h60B1 GLU 358 HG3 0.06 -0.01 -0.46 -0.04 2.34 1.89 3h60B1 ASP 359 H 0.05 0.13 0.06 -0.55 8.40 8.10 3h60B1 ASP 359 HA 0.10 0.08 0.62 -0.75 4.63 4.67 3h60B1 ASP 359 HB2 0.04 0.01 0.06 -0.04 2.71 2.78 3h60B1 ASP 359 HB3 0.05 0.04 0.03 -0.04 2.70 2.78 3h60B1 GLY 360 H 0.08 0.16 0.11 -0.55 8.43 8.23 3h60B1 GLY 360 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 3h60B1 GLY 360 HA3 0.00 0.11 0.33 -0.51 4.01 3.94 3h60B1 VAL 361 H 0.03 0.07 -0.18 -0.55 8.24 7.61 3h60B1 VAL 361 HA -0.13 0.06 0.58 -0.75 4.13 3.89 3h60B1 VAL 361 HB -0.39 -0.02 0.02 -0.04 2.12 1.68 3h60B1 VAL 361 HG13 -0.83 0.00 -0.17 -0.04 0.97 -0.06 3h60B1 VAL 361 HG23 -0.36 0.01 -0.10 -0.04 0.95 0.46 3h60B1 THR 362 H -0.09 0.06 0.18 -0.55 8.28 7.89 3h60B1 THR 362 HA -0.14 0.33 0.83 -0.75 4.39 4.66 3h60B1 THR 362 HB -0.08 0.01 0.13 -0.04 4.32 4.35 3h60B1 THR 362 HG23 -0.07 0.08 -0.08 -0.04 1.22 1.11 3h60B1 LEU 363 H -0.08 0.30 0.13 -0.55 8.37 8.17 3h60B1 LEU 363 HA 0.06 0.11 0.38 -0.75 4.35 4.14 3h60B1 LEU 363 HB2 -0.03 0.01 0.10 -0.04 1.64 1.68 3h60B1 LEU 363 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 3h60B1 LEU 363 HG -0.09 0.01 0.05 -0.04 1.64 1.58 3h60B1 LEU 363 HD13 -0.03 0.04 -0.03 -0.04 0.93 0.87 3h60B1 LEU 363 HD23 0.09 -0.00 -0.09 -0.04 0.89 0.85 3h60B1 ASP 364 H -0.03 0.09 -0.20 -0.55 8.40 7.71 3h60B1 ASP 364 HA -0.00 0.16 0.42 -0.75 4.63 4.46 3h60B1 ASP 364 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 3h60B1 ASP 364 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 3h60B1 ASP 365 H -0.04 0.01 -0.28 -0.55 8.40 7.54 3h60B1 ASP 365 HA -0.03 0.08 0.36 -0.75 4.63 4.29 3h60B1 ASP 365 HB2 -0.11 0.14 0.10 -0.04 2.71 2.80 3h60B1 ASP 365 HB3 -0.09 0.01 -0.02 -0.04 2.70 2.56 3h60B1 ILE 366 H 0.00 0.35 -0.30 -0.55 8.25 7.74 3h60B1 ILE 366 HA 0.04 0.01 0.36 -0.75 4.18 3.84 3h60B1 ILE 366 HB 0.08 0.10 0.06 -0.04 1.89 2.09 3h60B1 ILE 366 HG12 0.17 -0.04 -0.11 -0.04 1.49 1.47 3h60B1 ILE 366 HG13 0.04 0.09 -0.07 -0.04 1.21 1.24 3h60B1 ILE 366 HG23 0.11 0.00 -0.19 -0.04 0.93 0.81 3h60B1 ILE 366 HD13 0.32 -0.00 -0.16 -0.04 0.88 0.99 3h60B1 ARG 367 H 0.03 0.46 -0.15 -0.55 8.46 8.25 3h60B1 ARG 367 HA 0.04 -0.12 0.33 -0.75 4.34 3.85 3h60B1 ARG 367 HB2 0.02 0.08 0.16 -0.04 1.90 2.13 3h60B1 ARG 367 HB3 0.02 0.11 0.15 -0.04 1.80 2.03 3h60B1 ARG 367 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 3h60B1 ARG 367 HG3 0.03 -0.06 0.14 -0.04 1.67 1.75 3h60B1 ARG 367 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 3h60B1 ARG 367 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 3h60B1 LYS 368 H 0.02 0.26 -0.48 -0.55 8.42 7.66 3h60B1 LYS 368 HA 0.03 0.10 0.47 -0.75 4.32 4.17 3h60B1 LYS 368 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 3h60B1 LYS 368 HB3 0.01 -0.08 0.06 -0.04 1.79 1.74 3h60B1 LYS 368 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.40 3h60B1 LYS 368 HG3 0.01 0.13 0.01 -0.04 1.46 1.57 3h60B1 LYS 368 HD2 -0.00 -0.07 -0.11 -0.04 1.69 1.47 3h60B1 LYS 368 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3h60B1 LYS 368 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 3h60B1 LYS 368 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 3h60B1 ILE 369 H 0.03 0.39 -0.27 -0.55 8.25 7.85 3h60B1 ILE 369 HA 0.02 -0.08 0.46 -0.75 4.18 3.82 3h60B1 ILE 369 HB 0.05 0.16 0.09 -0.04 1.89 2.15 3h60B1 ILE 369 HG12 0.03 -0.14 0.02 -0.04 1.49 1.35 3h60B1 ILE 369 HG13 0.02 0.26 0.09 -0.04 1.21 1.54 3h60B1 ILE 369 HG23 0.03 -0.04 -0.27 -0.04 0.93 0.60 3h60B1 ILE 369 HD13 0.08 -0.04 -0.10 -0.04 0.88 0.78 3h60B1 GLU 370 H 0.01 0.08 0.14 -0.55 8.60 8.29 3h60B1 GLU 370 HA 0.02 0.12 0.74 -0.75 4.29 4.42 3h60B1 GLU 370 HB2 0.03 0.09 0.08 -0.04 2.09 2.24 3h60B1 GLU 370 HB3 0.01 -0.06 0.21 -0.04 1.99 2.11 3h60B1 GLU 370 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 3h60B1 GLU 370 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 3h60B1 ARG 371 H -0.04 0.27 0.12 -0.55 8.46 8.25 3h60B1 ARG 371 HA -0.03 0.02 0.19 -0.75 4.34 3.76 3h60B1 ARG 371 HB2 -0.00 0.02 0.07 -0.04 1.90 1.95 3h60B1 ARG 371 HB3 0.02 -0.05 -0.06 -0.04 1.80 1.68 3h60B1 ARG 371 HG2 0.01 -0.09 0.05 -0.04 1.67 1.59 3h60B1 ARG 371 HG3 -0.09 0.26 -0.23 -0.04 1.67 1.57 3h60B1 ARG 371 HD2 0.08 0.11 -0.03 -0.04 3.22 3.35 3h60B1 ARG 371 HD3 0.10 -0.17 0.05 -0.04 3.22 3.16 3h60B1 ASN 372 H -0.33 -0.02 -0.17 -0.55 8.53 7.47 3h60B1 ASN 372 HA -0.59 0.43 0.44 -0.75 4.76 4.28 3h60B1 ASN 372 HB2 -1.04 -0.06 0.06 -0.04 2.88 1.79 3h60B1 ASN 372 HB3 -2.47 0.10 0.01 -0.04 2.79 0.39 3h60B1 ASN 372 HD21 -0.03 -0.05 0.03 -0.04 7.03 6.94 3h60B1 ASN 372 HD22 -0.18 -0.01 0.05 -0.04 7.74 7.55 3h60B1 ARG 373 H -0.16 0.76 0.44 -0.55 8.46 8.95 3h60B1 ARG 373 HA -0.08 -0.02 0.66 -0.75 4.34 4.16 3h60B1 ARG 373 HB2 -0.03 -0.02 0.01 -0.04 1.90 1.83 3h60B1 ARG 373 HB3 -0.07 0.05 -0.41 -0.04 1.80 1.33 3h60B1 ARG 373 HG2 -0.07 -0.02 -0.48 -0.04 1.67 1.05 3h60B1 ARG 373 HG3 -0.02 -0.02 -0.50 -0.04 1.67 1.09 3h60B1 ARG 373 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 3h60B1 ARG 373 HD3 -0.01 -0.06 -0.06 -0.04 3.22 3.05 3h60B1 GLN 374 H 0.00 0.06 0.14 -0.55 8.47 8.13 3h60B1 GLN 374 HA 0.06 0.12 0.75 -0.75 4.36 4.54 3h60B1 GLN 374 HB2 0.04 -0.00 0.13 -0.04 2.15 2.28 3h60B1 GLN 374 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 3h60B1 GLN 374 HG2 0.04 0.02 0.06 -0.04 2.40 2.48 3h60B1 GLN 374 HG3 0.07 -0.06 0.07 -0.04 2.39 2.43 3h60B1 GLN 374 HE21 0.12 0.05 0.01 -0.04 6.97 7.11 3h60B1 GLN 374 HE22 0.05 0.04 -0.15 -0.04 7.69 7.60 3h60B1 PRO 375 HA 0.05 0.11 0.19 -0.51 4.44 4.28 3h60B1 PRO 375 HB2 0.14 0.12 -0.16 -0.04 2.28 2.34 3h60B1 PRO 375 HB3 0.12 0.06 -0.08 -0.04 2.02 2.08 3h60B1 PRO 375 HG2 0.20 -0.04 -0.00 -0.04 2.03 2.15 3h60B1 PRO 375 HG3 0.19 0.07 0.00 -0.04 2.03 2.25 3h60B1 PRO 375 HD2 0.11 -0.11 0.21 -0.04 3.68 3.85 3h60B1 PRO 375 HD3 0.08 0.29 0.18 -0.04 3.65 4.16 3h60B1 PRO 376 HA 0.02 0.13 0.63 -0.51 4.44 4.71 3h60B1 PRO 376 HB2 0.01 -0.09 0.16 -0.04 2.28 2.32 3h60B1 PRO 376 HB3 0.02 0.05 0.15 -0.04 2.02 2.20 3h60B1 PRO 376 HG2 0.04 0.11 0.07 -0.04 2.03 2.21 3h60B1 PRO 376 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 3h60B1 PRO 376 HD2 0.06 -0.02 0.10 -0.04 3.68 3.77 3h60B1 PRO 376 HD3 0.03 0.23 0.13 -0.04 3.65 4.00 3h60B1 ASP 377 H -0.01 0.13 0.16 -0.55 8.40 8.13 3h60B1 ASP 377 HA -0.08 0.12 0.43 -0.75 4.63 4.35 3h60B1 ASP 377 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.70 3h60B1 ASP 377 HB3 -0.05 0.02 0.08 -0.04 2.70 2.71 3h60B1 SER 378 H 0.00 0.19 -0.30 -0.55 8.46 7.81 3h60B1 SER 378 HA 0.00 0.10 0.62 -0.75 4.49 4.46 3h60B1 SER 378 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 3h60B1 SER 378 HB3 -0.01 0.08 -0.36 -0.04 3.93 3.60 3h60B1 GLY 379 H 0.05 0.10 0.10 -0.55 8.43 8.13 3h60B1 GLY 379 HA2 0.06 0.07 0.33 -0.51 4.01 3.96 3h60B1 GLY 379 HA3 0.05 0.25 0.88 -0.51 4.01 4.68 3h60B1 PRO 380 HA 0.46 0.01 0.36 -0.51 4.44 4.76 3h60B1 PRO 380 HB2 0.10 0.14 -0.09 -0.04 2.28 2.39 3h60B1 PRO 380 HB3 -0.10 0.03 0.02 -0.04 2.02 1.92 3h60B1 PRO 380 HG2 0.03 0.09 0.08 -0.04 2.03 2.19 3h60B1 PRO 380 HG3 -0.04 0.08 0.04 -0.04 2.03 2.07 3h60B1 PRO 380 HD2 0.04 0.17 0.25 -0.04 3.68 4.10 3h60B1 PRO 380 HD3 0.04 0.12 0.12 -0.04 3.65 3.89 3h60B1 MET 381 H 0.10 0.15 -0.13 -0.55 8.47 8.04 3h60B1 MET 381 HA 0.11 0.13 0.47 -0.75 4.52 4.48 3h60B1 MET 381 HB2 0.06 0.04 0.03 -0.04 2.15 2.24 3h60B1 MET 381 HB3 0.07 -0.03 0.02 -0.04 2.03 2.04 3h60B1 MET 381 HG2 0.08 -0.03 -0.29 -0.04 2.63 2.35 3h60B1 MET 381 HG3 0.06 0.04 -0.01 -0.04 2.56 2.61 3h60B1 MET 381 HE3 0.02 0.06 -0.05 -0.04 2.10 2.09 3h60B1 CYS 382 H 0.10 0.09 -0.43 -0.55 8.50 7.71 3h60B1 CYS 382 HA 0.23 0.11 0.31 -0.75 4.58 4.48 3h60B1 CYS 382 HB2 0.06 0.22 -0.23 -0.04 2.97 2.97 3h60B1 CYS 382 HB3 0.07 0.02 -0.17 -0.04 2.97 2.85 3h60B1 ASP 383 H 0.11 0.45 -0.12 -0.55 8.40 8.30 3h60B1 ASP 383 HA 0.07 -0.06 0.32 -0.75 4.63 4.20 3h60B1 ASP 383 HB2 0.05 0.06 0.04 -0.04 2.71 2.83 3h60B1 ASP 383 HB3 -0.25 0.39 -0.08 -0.04 2.70 2.72 3h60B1 LEU 384 H 0.01 0.57 -0.17 -0.55 8.37 8.23 3h60B1 LEU 384 HA -0.25 0.18 0.50 -0.75 4.35 4.03 3h60B1 LEU 384 HB2 0.04 0.11 0.13 -0.04 1.64 1.88 3h60B1 LEU 384 HB3 -0.01 0.04 0.04 -0.04 1.64 1.66 3h60B1 LEU 384 HG 0.16 0.04 0.03 -0.04 1.64 1.84 3h60B1 LEU 384 HD13 0.18 -0.04 -0.11 -0.04 0.93 0.92 3h60B1 LEU 384 HD23 0.02 0.04 -0.03 -0.04 0.89 0.87 3h60B1 LEU 385 H 0.04 0.41 -0.31 -0.55 8.37 7.96 3h60B1 LEU 385 HA -0.14 0.01 0.66 -0.75 4.35 4.13 3h60B1 LEU 385 HB2 0.15 0.13 0.05 -0.04 1.64 1.93 3h60B1 LEU 385 HB3 -0.36 -0.19 -0.07 -0.04 1.64 0.98 3h60B1 LEU 385 HG 0.02 0.17 0.01 -0.04 1.64 1.80 3h60B1 LEU 385 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 3h60B1 LEU 385 HD23 -0.11 -0.07 -0.30 -0.04 0.89 0.37 3h60B1 TRP 386 H 0.11 0.30 -0.14 -0.55 7.97 7.70 3h60B1 TRP 386 HA -0.18 0.16 0.91 -0.75 4.62 4.76 3h60B1 TRP 386 HB2 0.00 0.13 -0.11 -0.04 3.23 3.21 3h60B1 TRP 386 HB3 0.07 -0.00 -0.20 -0.04 3.23 3.06 3h60B1 TRP 386 HD1 -0.01 0.10 -0.05 -0.04 7.22 7.23 3h60B1 TRP 386 HE1 -0.00 -0.00 -0.06 -0.04 10.20 10.10 3h60B1 TRP 386 HE3 0.17 0.03 -0.01 -0.04 7.59 7.74 3h60B1 TRP 386 HZ2 -0.02 -0.05 -0.05 -0.04 7.44 7.28 3h60B1 TRP 386 HZ3 0.09 0.00 -0.02 -0.04 7.13 7.15 3h60B1 TRP 386 HH2 0.01 -0.04 -0.05 -0.04 7.19 7.07 3h60B1 SER 387 H 0.06 0.39 0.06 -0.55 8.46 8.42 3h60B1 SER 387 HA 0.23 0.10 0.40 -0.75 4.49 4.46 3h60B1 SER 387 HB2 0.24 0.05 0.04 -0.04 3.95 4.24 3h60B1 SER 387 HB3 0.07 -0.17 0.08 -0.04 3.93 3.88 3h60B1 ASP 388 H 0.16 0.37 0.34 -0.55 8.40 8.72 3h60B1 ASP 388 HA 0.08 0.36 0.87 -0.75 4.63 5.18 3h60B1 ASP 388 HB2 -0.02 -0.16 0.03 -0.04 2.71 2.53 3h60B1 ASP 388 HB3 -0.09 0.11 0.01 -0.04 2.70 2.69 3h60B1 PRO 389 HA -1.42 0.17 0.63 -0.51 4.44 3.31 3h60B1 PRO 389 HB2 -0.62 -0.02 -0.06 -0.04 2.28 1.53 3h60B1 PRO 389 HB3 -0.80 -0.00 0.05 -0.04 2.02 1.23 3h60B1 PRO 389 HG2 -0.26 -0.02 0.02 -0.04 2.03 1.73 3h60B1 PRO 389 HG3 -0.26 0.06 -0.03 -0.04 2.03 1.76 3h60B1 PRO 389 HD2 -0.15 0.13 0.21 -0.04 3.68 3.84 3h60B1 PRO 389 HD3 -0.15 0.23 0.11 -0.04 3.65 3.80 3h60B1 GLN 390 H -0.17 0.65 0.17 -0.55 8.47 8.56 3h60B1 GLN 390 HA -0.09 0.20 0.57 -0.75 4.36 4.29 3h60B1 GLN 390 HB2 -0.04 -0.05 0.03 -0.04 2.15 2.05 3h60B1 GLN 390 HB3 -0.07 0.02 -0.09 -0.04 2.02 1.84 3h60B1 GLN 390 HG2 -0.06 -0.07 -0.62 -0.04 2.40 1.61 3h60B1 GLN 390 HG3 -0.02 0.11 -0.41 -0.04 2.39 2.03 3h60B1 GLN 390 HE21 0.01 -0.04 -0.45 -0.04 6.97 6.45 3h60B1 GLN 390 HE22 0.00 0.35 -0.46 -0.04 7.69 7.54 3h60B1 PRO 391 HA 0.07 0.04 0.48 -0.51 4.44 4.52 3h60B1 PRO 391 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.25 3h60B1 PRO 391 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3h60B1 PRO 391 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 3h60B1 PRO 391 HG3 -0.03 0.07 0.07 -0.04 2.03 2.09 3h60B1 PRO 391 HD2 -0.03 0.09 0.18 -0.04 3.68 3.88 3h60B1 PRO 391 HD3 -0.05 0.18 0.13 -0.04 3.65 3.88 3h60B1 GLN 392 H -0.01 0.10 -0.13 -0.55 8.47 7.88 3h60B1 GLN 392 HA -0.02 0.10 0.57 -0.75 4.36 4.26 3h60B1 GLN 392 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 3h60B1 GLN 392 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 3h60B1 GLN 392 HG2 -0.01 0.11 -0.30 -0.04 2.40 2.16 3h60B1 GLN 392 HG3 -0.01 0.02 -0.06 -0.04 2.39 2.30 3h60B1 GLN 392 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 3h60B1 GLN 392 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.60 3h60B1 ASN 393 H -0.02 0.11 0.18 -0.55 8.53 8.25 3h60B1 ASN 393 HA -0.03 -0.13 0.53 -0.75 4.76 4.37 3h60B1 ASN 393 HB2 -0.01 0.04 0.12 -0.04 2.88 3.00 3h60B1 ASN 393 HB3 -0.00 0.01 0.05 -0.04 2.79 2.81 3h60B1 ASN 393 HD21 -0.01 0.05 0.05 -0.04 7.03 7.07 3h60B1 ASN 393 HD22 -0.01 0.03 0.06 -0.04 7.74 7.78 3h60B1 GLY 394 H 0.02 -0.01 0.24 -0.55 8.43 8.13 3h60B1 GLY 394 HA2 0.03 0.01 0.26 -0.51 4.01 3.80 3h60B1 GLY 394 HA3 0.02 0.25 0.76 -0.51 4.01 4.53 3h60B1 ARG 395 H 0.04 0.28 0.22 -0.55 8.46 8.44 3h60B1 ARG 395 HA 0.08 0.32 0.66 -0.75 4.34 4.65 3h60B1 ARG 395 HB2 0.06 -0.06 0.07 -0.04 1.90 1.92 3h60B1 ARG 395 HB3 0.08 0.07 0.03 -0.04 1.80 1.93 3h60B1 ARG 395 HG2 0.14 0.07 0.12 -0.04 1.67 1.95 3h60B1 ARG 395 HG3 0.09 -0.16 -0.28 -0.04 1.67 1.28 3h60B1 ARG 395 HD2 0.07 -0.03 -0.09 -0.04 3.22 3.13 3h60B1 ARG 395 HD3 0.08 0.01 -0.03 -0.04 3.22 3.24 3h60B1 SER 396 H 0.05 0.54 0.24 -0.55 8.46 8.73 3h60B1 SER 396 HA 0.02 0.15 0.85 -0.75 4.49 4.76 3h60B1 SER 396 HB2 0.01 -0.05 -0.03 -0.04 3.95 3.85 3h60B1 SER 396 HB3 0.01 0.08 0.04 -0.04 3.93 4.02 3h60B1 ILE 397 H 0.02 0.13 0.11 -0.55 8.25 7.96 3h60B1 ILE 397 HA 0.02 0.10 0.53 -0.75 4.18 4.07 3h60B1 ILE 397 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 3h60B1 ILE 397 HG12 0.01 0.05 0.02 -0.04 1.49 1.53 3h60B1 ILE 397 HG13 0.02 -0.06 0.03 -0.04 1.21 1.16 3h60B1 ILE 397 HG23 0.00 0.03 -0.16 -0.04 0.93 0.76 3h60B1 ILE 397 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 3h60B1 SER 398 H 0.03 0.43 0.19 -0.55 8.46 8.56 3h60B1 SER 398 HA 0.03 0.02 0.18 -0.75 4.49 3.97 3h60B1 SER 398 HB2 0.08 -0.00 -0.33 -0.04 3.95 3.66 3h60B1 SER 398 HB3 0.04 0.19 -0.27 -0.04 3.93 3.85 3h60B1 LYS 399 H 0.02 0.16 0.12 -0.55 8.42 8.16 3h60B1 LYS 399 HA 0.01 0.13 0.53 -0.75 4.32 4.24 3h60B1 LYS 399 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 3h60B1 LYS 399 HB3 0.00 0.01 0.10 -0.04 1.79 1.87 3h60B1 LYS 399 HG2 0.01 -0.06 0.11 -0.04 1.46 1.47 3h60B1 LYS 399 HG3 0.00 0.04 -0.04 -0.04 1.46 1.42 3h60B1 LYS 399 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3h60B1 LYS 399 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.64 3h60B1 LYS 399 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 3h60B1 LYS 399 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 3h60B1 ARG 400 H 0.06 0.04 -0.42 -0.55 8.46 7.59 3h60B1 ARG 400 HA 0.07 0.14 0.58 -0.75 4.34 4.38 3h60B1 ARG 400 HB2 0.16 0.05 -0.04 -0.04 1.90 2.03 3h60B1 ARG 400 HB3 0.23 0.01 0.04 -0.04 1.80 2.03 3h60B1 ARG 400 HG2 0.14 -0.01 -0.03 -0.04 1.67 1.73 3h60B1 ARG 400 HG3 0.10 -0.11 -0.05 -0.04 1.67 1.58 3h60B1 ARG 400 HD2 0.45 0.17 0.00 -0.04 3.22 3.80 3h60B1 ARG 400 HD3 0.53 -0.05 0.00 -0.04 3.22 3.66 3h60B1 GLY 401 H -0.00 0.47 -0.39 -0.55 8.43 7.97 3h60B1 GLY 401 HA2 -0.04 0.00 0.25 -0.51 4.01 3.71 3h60B1 GLY 401 HA3 -0.06 0.12 0.60 -0.51 4.01 4.15 3h60B1 VAL 402 H -0.07 0.15 -0.24 -0.55 8.24 7.53 3h60B1 VAL 402 HA -0.16 0.11 0.62 -0.75 4.13 3.94 3h60B1 VAL 402 HB -0.48 0.09 -0.00 -0.04 2.12 1.69 3h60B1 VAL 402 HG13 -0.93 0.01 -0.32 -0.04 0.97 -0.30 3h60B1 VAL 402 HG23 -0.75 -0.01 -0.22 -0.04 0.95 -0.08 3h60B1 SER 403 H -0.07 0.15 0.10 -0.55 8.46 8.09 3h60B1 SER 403 HA 0.04 -0.04 0.28 -0.75 4.49 4.01 3h60B1 SER 403 HB2 0.13 0.01 -0.32 -0.04 3.95 3.73 3h60B1 SER 403 HB3 0.18 0.29 -0.13 -0.04 3.93 4.23 3h60B1 CYS 404 H 0.12 0.26 0.17 -0.55 8.50 8.49 3h60B1 CYS 404 HA 0.06 0.08 0.93 -0.75 4.58 4.89 3h60B1 CYS 404 HB2 0.08 0.18 0.03 -0.04 2.97 3.22 3h60B1 CYS 404 HB3 0.07 -0.10 -0.26 -0.04 2.97 2.64 3h60B1 GLN 405 H 0.06 0.58 0.19 -0.55 8.47 8.75 3h60B1 GLN 405 HA 0.04 0.50 0.92 -0.75 4.36 5.06 3h60B1 GLN 405 HB2 0.01 -0.14 0.03 -0.04 2.15 2.01 3h60B1 GLN 405 HB3 -0.05 0.05 -0.13 -0.04 2.02 1.85 3h60B1 GLN 405 HG2 -0.02 0.12 -0.07 -0.04 2.40 2.39 3h60B1 GLN 405 HG3 0.03 -0.12 -0.21 -0.04 2.39 2.05 3h60B1 GLN 405 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 3h60B1 GLN 405 HE22 -0.03 0.04 -0.07 -0.04 7.69 7.58 3h60B1 PHE 406 H -0.36 0.49 0.21 -0.55 8.34 8.12 3h60B1 PHE 406 HA 0.04 0.19 1.03 -0.75 4.62 5.12 3h60B1 PHE 406 HB2 0.04 -0.04 0.00 -0.04 3.15 3.11 3h60B1 PHE 406 HB3 0.02 0.07 -0.19 -0.04 3.06 2.91 3h60B1 PHE 406 HD2 0.07 0.06 -0.25 -0.04 7.28 7.12 3h60B1 PHE 406 HE2 -0.01 0.11 -0.30 -0.04 7.38 7.14 3h60B1 PHE 406 HZ -0.09 0.19 -0.09 -0.04 7.32 7.29 3h60B1 GLY 407 H 0.10 0.69 0.33 -0.55 8.43 9.00 3h60B1 GLY 407 HA2 -0.05 0.39 0.54 -0.51 4.01 4.39 3h60B1 GLY 407 HA3 -0.04 0.05 0.35 -0.51 4.01 3.86 3h60B1 PRO 408 HA -0.88 0.10 0.41 -0.51 4.44 3.57 3h60B1 PRO 408 HB2 -0.14 0.06 -0.04 -0.04 2.28 2.12 3h60B1 PRO 408 HB3 -0.33 -0.05 0.15 -0.04 2.02 1.75 3h60B1 PRO 408 HG2 -0.11 -0.00 0.06 -0.04 2.03 1.94 3h60B1 PRO 408 HG3 -0.13 0.09 0.13 -0.04 2.03 2.08 3h60B1 PRO 408 HD2 -0.13 -0.05 -0.26 -0.04 3.68 3.20 3h60B1 PRO 408 HD3 -0.20 0.40 -0.08 -0.04 3.65 3.74 3h60B1 ASP 409 H -0.08 0.08 -0.18 -0.55 8.40 7.68 3h60B1 ASP 409 HA 0.01 0.15 0.59 -0.75 4.63 4.62 3h60B1 ASP 409 HB2 0.02 0.06 0.02 -0.04 2.71 2.78 3h60B1 ASP 409 HB3 -0.00 0.06 0.10 -0.04 2.70 2.82 3h60B1 VAL 410 H 0.06 0.20 -0.22 -0.55 8.24 7.73 3h60B1 VAL 410 HA 0.10 0.03 0.38 -0.75 4.13 3.89 3h60B1 VAL 410 HB 0.27 0.22 0.07 -0.04 2.12 2.63 3h60B1 VAL 410 HG13 0.04 0.01 -0.17 -0.04 0.97 0.82 3h60B1 VAL 410 HG23 0.12 -0.02 0.02 -0.04 0.95 1.03 3h60B1 THR 411 H 0.15 0.29 -0.25 -0.55 8.28 7.92 3h60B1 THR 411 HA 0.19 0.03 0.24 -0.75 4.39 4.09 3h60B1 THR 411 HB 0.24 0.08 0.07 -0.04 4.32 4.67 3h60B1 THR 411 HG23 0.27 0.00 -0.18 -0.04 1.22 1.28 3h60B1 LYS 412 H 0.09 0.48 -0.14 -0.55 8.42 8.29 3h60B1 LYS 412 HA 0.11 0.10 0.47 -0.75 4.32 4.24 3h60B1 LYS 412 HB2 0.05 0.10 0.16 -0.04 1.87 2.15 3h60B1 LYS 412 HB3 0.05 -0.02 0.15 -0.04 1.79 1.93 3h60B1 LYS 412 HG2 0.04 -0.03 -0.09 -0.04 1.46 1.34 3h60B1 LYS 412 HG3 0.06 0.05 0.07 -0.04 1.46 1.59 3h60B1 LYS 412 HD2 0.04 0.03 0.01 -0.04 1.69 1.72 3h60B1 LYS 412 HD3 0.03 -0.06 0.01 -0.04 1.68 1.62 3h60B1 LYS 412 HE2 0.03 0.04 0.00 -0.04 2.99 3.02 3h60B1 LYS 412 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 3h60B1 ALA 413 H 0.09 0.51 -0.14 -0.55 8.40 8.31 3h60B1 ALA 413 HA 0.05 0.03 0.52 -0.75 4.34 4.19 3h60B1 ALA 413 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 3h60B1 PHE 414 H 0.25 0.50 -0.19 -0.55 8.34 8.34 3h60B1 PHE 414 HA 0.03 -0.02 0.41 -0.75 4.62 4.29 3h60B1 PHE 414 HB2 0.06 -0.07 0.08 -0.04 3.15 3.18 3h60B1 PHE 414 HB3 0.05 0.11 0.11 -0.04 3.06 3.29 3h60B1 PHE 414 HD2 0.07 -0.01 -0.14 -0.04 7.28 7.16 3h60B1 PHE 414 HE2 0.05 -0.00 -0.22 -0.04 7.38 7.17 3h60B1 PHE 414 HZ 0.14 -0.02 -0.21 -0.04 7.32 7.19 3h60B1 LEU 415 H 0.23 0.61 -0.08 -0.55 8.37 8.59 3h60B1 LEU 415 HA 0.01 -0.02 0.38 -0.75 4.35 3.97 3h60B1 LEU 415 HB2 0.12 0.02 0.11 -0.04 1.64 1.85 3h60B1 LEU 415 HB3 0.09 0.24 -0.08 -0.04 1.64 1.86 3h60B1 LEU 415 HG 0.28 0.05 -0.00 -0.04 1.64 1.92 3h60B1 LEU 415 HD13 0.18 0.04 -0.14 -0.04 0.93 0.97 3h60B1 LEU 415 HD23 0.20 -0.04 -0.32 -0.04 0.89 0.69 3h60B1 GLU 416 H 0.03 0.57 -0.11 -0.55 8.60 8.55 3h60B1 GLU 416 HA -0.00 0.06 0.46 -0.75 4.29 4.06 3h60B1 GLU 416 HB2 0.01 0.02 0.19 -0.04 2.09 2.27 3h60B1 GLU 416 HB3 0.00 -0.06 0.03 -0.04 1.99 1.91 3h60B1 GLU 416 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 3h60B1 GLU 416 HG3 0.04 0.18 0.13 -0.04 2.34 2.66 3h60B1 GLU 417 H -0.05 0.53 -0.01 -0.55 8.60 8.51 3h60B1 GLU 417 HA -0.06 -0.01 0.46 -0.75 4.29 3.92 3h60B1 GLU 417 HB2 -0.08 0.18 0.18 -0.04 2.09 2.33 3h60B1 GLU 417 HB3 -0.18 0.04 -0.09 -0.04 1.99 1.72 3h60B1 GLU 417 HG2 -0.06 -0.01 0.09 -0.04 2.34 2.32 3h60B1 GLU 417 HG3 -0.04 -0.04 0.05 -0.04 2.34 2.27 3h60B1 ASN 418 H -0.22 0.36 -0.47 -0.55 8.53 7.66 3h60B1 ASN 418 HA -0.16 0.08 0.82 -0.75 4.76 4.74 3h60B1 ASN 418 HB2 -0.53 0.18 0.07 -0.04 2.88 2.56 3h60B1 ASN 418 HB3 -0.26 -0.08 0.09 -0.04 2.79 2.50 3h60B1 ASN 418 HD21 -0.62 0.20 0.09 -0.04 7.03 6.66 3h60B1 ASN 418 HD22 -1.44 0.35 0.07 -0.04 7.74 6.68 3h60B1 ASN 419 H -0.08 0.30 -0.37 -0.55 8.53 7.83 3h60B1 ASN 419 HA -0.03 0.04 0.35 -0.75 4.76 4.37 3h60B1 ASN 419 HB2 -0.04 -0.04 -0.27 -0.04 2.88 2.48 3h60B1 ASN 419 HB3 -0.03 0.04 0.39 -0.04 2.79 3.15 3h60B1 ASN 419 HD21 -0.02 -0.08 0.03 -0.04 7.03 6.92 3h60B1 ASN 419 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.64 3h60B1 LEU 420 H -0.03 0.54 0.08 -0.55 8.37 8.42 3h60B1 LEU 420 HA -0.01 0.21 0.74 -0.75 4.35 4.54 3h60B1 LEU 420 HB2 0.03 -0.10 -0.03 -0.04 1.64 1.50 3h60B1 LEU 420 HB3 0.03 0.04 -0.07 -0.04 1.64 1.60 3h60B1 LEU 420 HG -0.07 0.10 -0.37 -0.04 1.64 1.26 3h60B1 LEU 420 HD13 0.07 -0.04 -0.18 -0.04 0.93 0.75 3h60B1 LEU 420 HD23 -0.01 0.05 -0.44 -0.04 0.89 0.44 3h60B1 ASP 421 H 0.02 0.54 0.39 -0.55 8.40 8.80 3h60B1 ASP 421 HA 0.11 0.07 0.81 -0.75 4.63 4.86 3h60B1 ASP 421 HB2 0.12 0.09 0.15 -0.04 2.71 3.02 3h60B1 ASP 421 HB3 0.27 -0.04 -0.02 -0.04 2.70 2.87 3h60B1 TYR 422 H -0.06 0.40 0.33 -0.55 8.29 8.41 3h60B1 TYR 422 HA 0.10 0.08 0.43 -0.75 4.56 4.41 3h60B1 TYR 422 HB2 0.08 0.02 0.21 -0.04 3.06 3.32 3h60B1 TYR 422 HB3 0.07 0.13 0.05 -0.04 2.98 3.18 3h60B1 TYR 422 HD2 0.05 0.04 -0.26 -0.04 7.15 6.93 3h60B1 TYR 422 HE2 0.01 -0.02 -0.16 -0.04 6.85 6.65 3h60B1 ILE 423 H 0.27 0.62 0.32 -0.55 8.25 8.91 3h60B1 ILE 423 HA -0.03 0.28 1.12 -0.75 4.18 4.79 3h60B1 ILE 423 HB 0.02 0.12 0.04 -0.04 1.89 2.03 3h60B1 ILE 423 HG12 0.16 0.13 0.19 -0.04 1.49 1.93 3h60B1 ILE 423 HG13 0.12 -0.06 -0.09 -0.04 1.21 1.14 3h60B1 ILE 423 HG23 0.10 -0.04 -0.16 -0.04 0.93 0.79 3h60B1 ILE 423 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.73 3h60B1 ILE 424 H 0.00 0.60 0.33 -0.55 8.25 8.63 3h60B1 ILE 424 HA 0.15 0.20 0.94 -0.75 4.18 4.72 3h60B1 ILE 424 HB 0.03 -0.06 0.05 -0.04 1.89 1.87 3h60B1 ILE 424 HG12 0.28 0.01 -0.09 -0.04 1.49 1.65 3h60B1 ILE 424 HG13 0.11 -0.06 -0.39 -0.04 1.21 0.83 3h60B1 ILE 424 HG23 0.09 0.00 -0.19 -0.04 0.93 0.80 3h60B1 ILE 424 HD13 0.07 -0.00 -0.16 -0.04 0.88 0.74 3h60B1 ARG 425 H 0.07 0.76 0.41 -0.55 8.46 9.14 3h60B1 ARG 425 HA -0.01 0.42 0.90 -0.75 4.34 4.89 3h60B1 ARG 425 HB2 -0.04 0.22 -0.09 -0.04 1.90 1.95 3h60B1 ARG 425 HB3 -0.02 -0.11 -0.25 -0.04 1.80 1.38 3h60B1 ARG 425 HG2 0.09 -0.12 -0.12 -0.04 1.67 1.48 3h60B1 ARG 425 HG3 0.06 -0.04 -0.14 -0.04 1.67 1.50 3h60B1 ARG 425 HD2 -0.00 -0.20 -0.16 -0.04 3.22 2.82 3h60B1 ARG 425 HD3 0.01 -0.00 -0.25 -0.04 3.22 2.93 3h60B1 SER 426 H -0.14 0.71 0.34 -0.55 8.46 8.83 3h60B1 SER 426 HA 0.05 0.14 1.10 -0.75 4.49 5.03 3h60B1 SER 426 HB2 -0.01 0.09 0.36 -0.04 3.95 4.35 3h60B1 SER 426 HB3 0.10 -0.32 0.41 -0.04 3.93 4.08 3h60B1 HIS 427 H 0.04 -0.00 0.20 -0.55 8.41 8.10 3h60B1 HIS 427 HA -0.10 -0.13 0.40 -0.75 4.63 4.05 3h60B1 HIS 427 HB2 -1.06 0.10 -0.26 -0.04 3.26 1.99 3h60B1 HIS 427 HB3 -0.29 0.32 -0.16 -0.04 3.20 3.03 3h60B1 HIS 427 HD2 -0.06 0.26 -0.21 -0.04 6.97 6.92 3h60B1 HIS 427 HE1 -0.43 -0.12 0.07 -0.04 7.75 7.23 3h60B1 GLU 428 H -0.06 0.48 -0.26 -0.55 8.60 8.21 3h60B1 GLU 428 HA -0.29 0.14 1.04 -0.75 4.29 4.43 3h60B1 GLU 428 HB2 -0.18 0.01 0.01 -0.04 2.09 1.90 3h60B1 GLU 428 HB3 -0.24 0.03 -0.03 -0.04 1.99 1.71 3h60B1 GLU 428 HG2 -0.23 -0.02 -0.03 -0.04 2.34 2.02 3h60B1 GLU 428 HG3 -0.19 0.07 -0.20 -0.04 2.34 1.97 3h60B1 VAL 429 H -0.60 0.12 0.07 -0.55 8.24 7.27 3h60B1 VAL 429 HA -2.41 0.04 0.48 -0.75 4.13 1.49 3h60B1 VAL 429 HB -1.21 -0.01 0.06 -0.04 2.12 0.92 3h60B1 VAL 429 HG13 -0.24 0.00 0.02 -0.04 0.97 0.71 3h60B1 VAL 429 HG23 -0.30 -0.00 -0.17 -0.04 0.95 0.44 3h60B1 LYS 430 H -0.46 0.26 0.13 -0.55 8.42 7.80 3h60B1 LYS 430 HA -0.22 0.19 0.84 -0.75 4.32 4.37 3h60B1 LYS 430 HB2 -0.11 -0.06 -0.13 -0.04 1.87 1.53 3h60B1 LYS 430 HB3 -0.20 0.02 -0.09 -0.04 1.79 1.48 3h60B1 LYS 430 HG2 -0.19 0.24 -0.49 -0.04 1.46 0.98 3h60B1 LYS 430 HG3 -0.11 -0.04 -0.39 -0.04 1.46 0.87 3h60B1 LYS 430 HD2 -0.18 -0.05 -0.13 -0.04 1.69 1.28 3h60B1 LYS 430 HD3 -0.20 0.13 -0.05 -0.04 1.68 1.52 3h60B1 LYS 430 HE2 -0.17 0.06 -0.22 -0.04 2.99 2.62 3h60B1 LYS 430 HE3 -0.13 -0.03 -0.14 -0.04 2.99 2.65 3h60B1 ALA 431 H -0.15 0.20 0.11 -0.55 8.40 8.01 3h60B1 ALA 431 HA -0.08 0.06 0.44 -0.75 4.34 4.00 3h60B1 ALA 431 HB3 -0.09 0.03 0.10 -0.04 1.41 1.40 3h60B1 GLU 432 H -0.19 0.08 -0.18 -0.55 8.60 7.76 3h60B1 GLU 432 HA -0.08 0.18 0.82 -0.75 4.29 4.45 3h60B1 GLU 432 HB2 -0.48 0.08 0.03 -0.04 2.09 1.68 3h60B1 GLU 432 HB3 -0.19 0.04 0.12 -0.04 1.99 1.92 3h60B1 GLU 432 HG2 -0.18 -0.09 -0.03 -0.04 2.34 1.99 3h60B1 GLU 432 HG3 -0.21 0.02 0.01 -0.04 2.34 2.12 3h60B1 GLY 433 H -0.07 0.36 -0.42 -0.55 8.43 7.75 3h60B1 GLY 433 HA2 0.09 0.12 0.33 -0.51 4.01 4.04 3h60B1 GLY 433 HA3 0.06 0.09 0.04 -0.51 4.01 3.68 3h60B1 TYR 434 H -0.23 0.10 -0.40 -0.55 8.29 7.21 3h60B1 TYR 434 HA -0.03 0.26 0.50 -0.75 4.56 4.53 3h60B1 TYR 434 HB2 -0.19 0.13 0.14 -0.04 3.06 3.10 3h60B1 TYR 434 HB3 -0.02 0.05 -0.18 -0.04 2.98 2.78 3h60B1 TYR 434 HD2 -0.59 0.08 -0.29 -0.04 7.15 6.31 3h60B1 TYR 434 HE2 -0.38 0.00 -0.09 -0.04 6.85 6.34 3h60B1 GLU 435 H 0.03 0.66 0.31 -0.55 8.60 9.06 3h60B1 GLU 435 HA -0.32 0.06 0.54 -0.75 4.29 3.81 3h60B1 GLU 435 HB2 -0.21 0.05 -0.06 -0.04 2.09 1.83 3h60B1 GLU 435 HB3 -0.12 0.01 -0.06 -0.04 1.99 1.78 3h60B1 GLU 435 HG2 -0.10 -0.02 -0.31 -0.04 2.34 1.87 3h60B1 GLU 435 HG3 -0.14 -0.02 -0.00 -0.04 2.34 2.13 3h60B1 VAL 436 H -0.09 0.21 0.09 -0.55 8.24 7.90 3h60B1 VAL 436 HA 0.05 0.24 0.99 -0.75 4.13 4.66 3h60B1 VAL 436 HB 0.02 -0.05 0.14 -0.04 2.12 2.19 3h60B1 VAL 436 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.89 3h60B1 VAL 436 HG23 0.16 0.02 -0.13 -0.04 0.95 0.95 3h60B1 ALA 437 H -0.03 0.92 0.20 -0.55 8.40 8.94 3h60B1 ALA 437 HA -0.02 0.15 0.83 -0.75 4.34 4.55 3h60B1 ALA 437 HB3 -0.19 0.02 0.02 -0.04 1.41 1.22 3h60B1 HIS 438 H 0.20 0.19 0.16 -0.55 8.41 8.41 3h60B1 HIS 438 HA 0.02 0.06 0.36 -0.75 4.63 4.31 3h60B1 HIS 438 HB2 0.07 0.02 -0.30 -0.04 3.26 3.01 3h60B1 HIS 438 HB3 0.07 0.05 0.16 -0.04 3.20 3.44 3h60B1 HIS 438 HD2 -0.03 -0.05 0.07 -0.04 6.97 6.91 3h60B1 HIS 438 HE1 -0.15 0.14 -0.18 -0.04 7.75 7.52 3h60B1 GLY 439 H 0.08 0.05 -0.12 -0.55 8.43 7.89 3h60B1 GLY 439 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 3h60B1 GLY 439 HA3 0.05 0.08 0.48 -0.51 4.01 4.11 3h60B1 GLY 440 H 0.05 0.22 -0.40 -0.55 8.43 7.76 3h60B1 GLY 440 HA2 0.00 -0.03 0.24 -0.51 4.01 3.72 3h60B1 GLY 440 HA3 0.01 0.21 0.77 -0.51 4.01 4.48 3h60B1 ARG 441 H 0.12 0.25 -0.21 -0.55 8.46 8.07 3h60B1 ARG 441 HA 0.19 0.23 0.59 -0.75 4.34 4.59 3h60B1 ARG 441 HB2 0.23 -0.03 0.08 -0.04 1.90 2.13 3h60B1 ARG 441 HB3 0.21 -0.08 0.01 -0.04 1.80 1.89 3h60B1 ARG 441 HG2 0.11 0.06 -0.06 -0.04 1.67 1.73 3h60B1 ARG 441 HG3 0.13 -0.10 0.02 -0.04 1.67 1.67 3h60B1 ARG 441 HD2 0.17 0.05 0.08 -0.04 3.22 3.48 3h60B1 ARG 441 HD3 0.12 0.04 -0.05 -0.04 3.22 3.28 3h60B1 CYS 442 H 0.10 0.31 -0.18 -0.55 8.50 8.19 3h60B1 CYS 442 HA 0.14 0.24 0.88 -0.75 4.58 5.08 3h60B1 CYS 442 HB2 0.05 -0.04 -0.15 -0.04 2.97 2.78 3h60B1 CYS 442 HB3 -0.31 -0.17 -0.02 -0.04 2.97 2.43 3h60B1 VAL 443 H 0.19 0.74 0.21 -0.55 8.24 8.82 3h60B1 VAL 443 HA 0.12 0.14 0.98 -0.75 4.13 4.61 3h60B1 VAL 443 HB 0.27 0.06 0.24 -0.04 2.12 2.65 3h60B1 VAL 443 HG13 0.34 -0.01 -0.18 -0.04 0.97 1.07 3h60B1 VAL 443 HG23 0.10 -0.02 -0.06 -0.04 0.95 0.93 3h60B1 THR 444 H 0.07 0.60 0.36 -0.55 8.28 8.76 3h60B1 THR 444 HA 0.07 0.44 1.07 -0.75 4.39 5.21 3h60B1 THR 444 HB -0.01 -0.19 0.07 -0.04 4.32 4.14 3h60B1 THR 444 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 3h60B1 VAL 445 H 0.12 0.69 0.36 -0.55 8.24 8.86 3h60B1 VAL 445 HA 0.23 0.22 0.85 -0.75 4.13 4.67 3h60B1 VAL 445 HB 0.22 -0.00 -0.14 -0.04 2.12 2.16 3h60B1 VAL 445 HG13 0.09 0.01 -0.18 -0.04 0.97 0.85 3h60B1 VAL 445 HG23 0.16 -0.01 -0.14 -0.04 0.95 0.92 3h60B1 PHE 446 H 0.22 0.72 0.26 -0.55 8.34 8.98 3h60B1 PHE 446 HA -0.00 -0.07 0.97 -0.75 4.62 4.77 3h60B1 PHE 446 HB2 -0.06 0.18 -0.18 -0.04 3.15 3.05 3h60B1 PHE 446 HB3 -0.06 -0.02 0.12 -0.04 3.06 3.06 3h60B1 PHE 446 HD2 -0.11 0.06 -0.12 -0.04 7.28 7.08 3h60B1 PHE 446 HE2 -0.24 0.09 -0.09 -0.04 7.38 7.10 3h60B1 PHE 446 HZ -1.36 -0.02 -0.08 -0.04 7.32 5.82 3h60B1 SER 447 H -0.46 0.21 -0.01 -0.55 8.46 7.65 3h60B1 SER 447 HA -0.01 0.19 1.00 -0.75 4.49 4.92 3h60B1 SER 447 HB2 0.03 0.21 -0.15 -0.04 3.95 4.00 3h60B1 SER 447 HB3 0.27 -0.03 0.12 -0.04 3.93 4.26 3h60B1 ALA 448 H -0.67 0.06 -0.29 -0.55 8.40 6.96 3h60B1 ALA 448 HA 0.01 0.18 0.75 -0.75 4.34 4.52 3h60B1 ALA 448 HB3 -0.13 -0.04 -0.09 -0.04 1.41 1.11 3h60B1 PRO 449 HA 0.01 0.23 0.25 -0.51 4.44 4.41 3h60B1 PRO 449 HB2 -0.00 -0.10 -0.10 -0.04 2.28 2.04 3h60B1 PRO 449 HB3 -0.27 0.09 -0.09 -0.04 2.02 1.71 3h60B1 PRO 449 HG2 0.13 -0.08 -0.11 -0.04 2.03 1.93 3h60B1 PRO 449 HG3 0.10 0.13 -0.29 -0.04 2.03 1.93 3h60B1 PRO 449 HD2 0.14 0.03 0.15 -0.04 3.68 3.95 3h60B1 PRO 449 HD3 -0.00 0.30 -0.21 -0.04 3.65 3.70 3h60B1 ASN 450 H 0.06 0.84 0.13 -0.55 8.53 9.01 3h60B1 ASN 450 HA 0.09 -0.21 0.26 -0.75 4.76 4.15 3h60B1 ASN 450 HB2 0.07 0.07 -0.04 -0.04 2.88 2.94 3h60B1 ASN 450 HB3 0.11 0.08 -0.02 -0.04 2.79 2.92 3h60B1 ASN 450 HD21 0.06 0.20 -0.16 -0.04 7.03 7.09 3h60B1 ASN 450 HD22 0.09 0.03 -0.05 -0.04 7.74 7.77 3h60B1 TYR 451 H 0.28 0.14 -0.23 -0.55 8.29 7.93 3h60B1 TYR 451 HA 0.13 0.09 0.14 -0.75 4.56 4.16 3h60B1 TYR 451 HB2 0.30 0.22 0.06 -0.04 3.06 3.59 3h60B1 TYR 451 HB3 0.08 -0.11 0.06 -0.04 2.98 2.96 3h60B1 TYR 451 HD2 0.09 0.01 -0.04 -0.04 7.15 7.16 3h60B1 TYR 451 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.73 3h60B1 CYS 452 H -0.08 0.15 0.14 -0.55 8.50 8.16 3h60B1 CYS 452 HA -0.13 0.02 0.36 -0.75 4.58 4.07 3h60B1 CYS 452 HB2 -0.31 0.12 -0.07 -0.04 2.97 2.66 3h60B1 CYS 452 HB3 -0.19 0.04 0.22 -0.04 2.97 3.00 3h60B1 ASP 453 H 0.08 0.38 -0.08 -0.55 8.40 8.24 3h60B1 ASP 453 HA 0.11 0.04 0.30 -0.75 4.63 4.33 3h60B1 ASP 453 HB2 0.06 0.14 -0.18 -0.04 2.71 2.69 3h60B1 ASP 453 HB3 0.09 -0.02 0.18 -0.04 2.70 2.92 3h60B1 GLN 454 H 0.03 0.25 -0.70 -0.55 8.47 7.50 3h60B1 GLN 454 HA 0.02 0.20 0.88 -0.75 4.36 4.70 3h60B1 GLN 454 HB2 -0.02 0.07 0.03 -0.04 2.15 2.19 3h60B1 GLN 454 HB3 -0.00 -0.07 -0.14 -0.04 2.02 1.77 3h60B1 GLN 454 HG2 -0.01 -0.03 -0.05 -0.04 2.40 2.27 3h60B1 GLN 454 HG3 -0.02 0.26 -0.07 -0.04 2.39 2.52 3h60B1 GLN 454 HE21 -0.04 -0.06 -0.00 -0.04 6.97 6.83 3h60B1 GLN 454 HE22 -0.04 0.08 0.04 -0.04 7.69 7.73 3h60B1 MET 455 H 0.07 0.39 -0.05 -0.55 8.47 8.33 3h60B1 MET 455 HA 0.03 0.16 0.18 -0.75 4.52 4.14 3h60B1 MET 455 HB2 0.12 -0.17 0.03 -0.04 2.15 2.09 3h60B1 MET 455 HB3 0.04 0.02 0.09 -0.04 2.03 2.15 3h60B1 MET 455 HG2 0.08 0.18 0.06 -0.04 2.63 2.90 3h60B1 MET 455 HG3 0.31 -0.07 -0.01 -0.04 2.56 2.75 3h60B1 MET 455 HE3 0.09 0.00 -0.05 -0.04 2.10 2.10 3h60B1 GLY 456 H 0.05 0.04 -0.38 -0.55 8.43 7.60 3h60B1 GLY 456 HA2 0.03 0.01 0.26 -0.51 4.01 3.80 3h60B1 GLY 456 HA3 0.01 0.13 0.33 -0.51 4.01 3.98 3h60B1 ASN 457 H 0.04 -0.13 -0.57 -0.55 8.53 7.33 3h60B1 ASN 457 HA -0.02 0.17 0.63 -0.75 4.76 4.79 3h60B1 ASN 457 HB2 -0.02 0.37 0.12 -0.04 2.88 3.31 3h60B1 ASN 457 HB3 -0.02 -0.08 -0.03 -0.04 2.79 2.63 3h60B1 ASN 457 HD21 0.32 0.39 -0.01 -0.04 7.03 7.69 3h60B1 ASN 457 HD22 0.14 0.53 -0.13 -0.04 7.74 8.24 3h60B1 LYS 458 H -0.04 0.50 0.37 -0.55 8.42 8.70 3h60B1 LYS 458 HA -0.08 0.05 0.84 -0.75 4.32 4.37 3h60B1 LYS 458 HB2 -0.04 -0.08 -0.02 -0.04 1.87 1.68 3h60B1 LYS 458 HB3 -0.07 0.13 0.14 -0.04 1.79 1.95 3h60B1 LYS 458 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.41 3h60B1 LYS 458 HG3 -0.03 0.02 0.17 -0.04 1.46 1.58 3h60B1 LYS 458 HD2 -0.01 0.03 0.07 -0.04 1.69 1.74 3h60B1 LYS 458 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3h60B1 LYS 458 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 3h60B1 LYS 458 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3h60B1 ALA 459 H -0.42 0.67 0.34 -0.55 8.40 8.44 3h60B1 ALA 459 HA -0.09 0.21 0.81 -0.75 4.34 4.52 3h60B1 ALA 459 HB3 -0.81 -0.04 -0.17 -0.04 1.41 0.35 3h60B1 SER 460 H 0.04 0.55 0.36 -0.55 8.46 8.87 3h60B1 SER 460 HA 0.15 0.25 0.60 -0.75 4.49 4.73 3h60B1 SER 460 HB2 0.05 0.00 -0.02 -0.04 3.95 3.94 3h60B1 SER 460 HB3 0.14 -0.01 -0.19 -0.04 3.93 3.84 3h60B1 TYR 461 H -0.26 0.53 0.34 -0.55 8.29 8.35 3h60B1 TYR 461 HA 0.08 0.14 0.46 -0.75 4.56 4.49 3h60B1 TYR 461 HB2 -0.08 0.05 0.01 -0.04 3.06 3.01 3h60B1 TYR 461 HB3 0.03 -0.04 0.09 -0.04 2.98 3.02 3h60B1 TYR 461 HD2 -0.18 -0.00 -0.30 -0.04 7.15 6.63 3h60B1 TYR 461 HE2 -0.54 -0.01 -0.15 -0.04 6.85 6.12 3h60B1 ILE 462 H 0.10 0.59 0.30 -0.55 8.25 8.70 3h60B1 ILE 462 HA -0.14 0.33 1.02 -0.75 4.18 4.64 3h60B1 ILE 462 HB -0.01 0.00 0.12 -0.04 1.89 1.96 3h60B1 ILE 462 HG12 -0.62 0.01 -0.23 -0.04 1.49 0.60 3h60B1 ILE 462 HG13 0.05 -0.08 -0.34 -0.04 1.21 0.80 3h60B1 ILE 462 HG23 -0.13 -0.03 -0.30 -0.04 0.93 0.43 3h60B1 ILE 462 HD13 0.10 0.00 -0.17 -0.04 0.88 0.77 3h60B1 HIS 463 H -0.03 0.60 0.35 -0.55 8.41 8.78 3h60B1 HIS 463 HA -0.06 0.37 1.19 -0.75 4.63 5.37 3h60B1 HIS 463 HB2 0.07 -0.06 0.14 -0.04 3.26 3.36 3h60B1 HIS 463 HB3 -0.03 0.02 -0.04 -0.04 3.20 3.11 3h60B1 HIS 463 HD2 -0.13 0.08 -0.02 -0.04 6.97 6.86 3h60B1 HIS 463 HE1 -0.28 -0.00 -0.06 -0.04 7.75 7.36 3h60B1 LEU 464 H 0.03 0.67 0.34 -0.55 8.37 8.86 3h60B1 LEU 464 HA 0.02 0.26 0.79 -0.75 4.35 4.66 3h60B1 LEU 464 HB2 -0.00 -0.07 -0.07 -0.04 1.64 1.45 3h60B1 LEU 464 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 3h60B1 LEU 464 HG 0.01 -0.05 -0.34 -0.04 1.64 1.22 3h60B1 LEU 464 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3h60B1 LEU 464 HD23 0.06 0.11 -0.25 -0.04 0.89 0.77 3h60B1 GLN 465 H 0.01 0.52 0.17 -0.55 8.47 8.61 3h60B1 GLN 465 HA -0.02 0.26 0.71 -0.75 4.36 4.55 3h60B1 GLN 465 HB2 -0.02 -0.05 0.03 -0.04 2.15 2.07 3h60B1 GLN 465 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 3h60B1 GLN 465 HG2 0.00 0.16 0.09 -0.04 2.40 2.60 3h60B1 GLN 465 HG3 -0.00 -0.08 -0.04 -0.04 2.39 2.22 3h60B1 GLN 465 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 3h60B1 GLN 465 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.56 3h60B1 GLY 466 H -0.01 0.66 0.14 -0.55 8.43 8.68 3h60B1 GLY 466 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.68 3h60B1 GLY 466 HA3 -0.00 0.30 -0.06 -0.51 4.01 3.74 3h60B1 SER 467 H -0.00 0.22 -0.21 -0.55 8.46 7.93 3h60B1 SER 467 HA 0.00 0.06 0.44 -0.75 4.49 4.24 3h60B1 SER 467 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 3h60B1 SER 467 HB3 -0.00 0.04 0.14 -0.04 3.93 4.07 3h60B1 ASP 468 H 0.01 0.43 -0.45 -0.55 8.40 7.84 3h60B1 ASP 468 HA 0.02 0.00 0.31 -0.75 4.63 4.21 3h60B1 ASP 468 HB2 0.01 0.19 0.11 -0.04 2.71 2.98 3h60B1 ASP 468 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.60 3h60B1 LEU 469 H 0.05 0.14 0.06 -0.55 8.37 8.07 3h60B1 LEU 469 HA 0.05 0.11 0.28 -0.75 4.35 4.04 3h60B1 LEU 469 HB2 0.09 -0.01 0.02 -0.04 1.64 1.70 3h60B1 LEU 469 HB3 0.07 -0.02 0.07 -0.04 1.64 1.72 3h60B1 LEU 469 HG 0.02 0.04 -0.10 -0.04 1.64 1.56 3h60B1 LEU 469 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 3h60B1 LEU 469 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 3h60B1 ARG 470 H 0.04 -0.02 -0.47 -0.55 8.46 7.46 3h60B1 ARG 470 HA -0.01 0.12 0.46 -0.75 4.34 4.16 3h60B1 ARG 470 HB2 -0.01 -0.03 0.00 -0.04 1.90 1.81 3h60B1 ARG 470 HB3 -0.06 0.07 -0.01 -0.04 1.80 1.77 3h60B1 ARG 470 HG2 -0.03 0.06 -0.03 -0.04 1.67 1.64 3h60B1 ARG 470 HG3 0.03 -0.12 -0.04 -0.04 1.67 1.49 3h60B1 ARG 470 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.16 3h60B1 ARG 470 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3h60B1 PRO 471 HA -0.16 0.18 0.32 -0.51 4.44 4.27 3h60B1 PRO 471 HB2 -1.00 -0.03 -0.11 -0.04 2.28 1.10 3h60B1 PRO 471 HB3 -0.20 0.03 -0.02 -0.04 2.02 1.80 3h60B1 PRO 471 HG2 -0.17 -0.03 0.08 -0.04 2.03 1.86 3h60B1 PRO 471 HG3 -0.33 0.05 0.03 -0.04 2.03 1.74 3h60B1 PRO 471 HD2 -0.23 0.03 0.17 -0.04 3.68 3.60 3h60B1 PRO 471 HD3 -0.42 0.18 0.20 -0.04 3.65 3.57 3h60B1 GLN 472 H -0.17 0.60 0.35 -0.55 8.47 8.70 3h60B1 GLN 472 HA -0.21 0.11 0.92 -0.75 4.36 4.43 3h60B1 GLN 472 HB2 0.10 -0.07 0.13 -0.04 2.15 2.26 3h60B1 GLN 472 HB3 -0.06 -0.02 0.06 -0.04 2.02 1.96 3h60B1 GLN 472 HG2 -0.03 -0.04 -0.07 -0.04 2.40 2.23 3h60B1 GLN 472 HG3 -0.02 0.23 0.04 -0.04 2.39 2.60 3h60B1 GLN 472 HE21 0.14 -0.03 -0.05 -0.04 6.97 7.00 3h60B1 GLN 472 HE22 0.14 -0.00 -0.03 -0.04 7.69 7.75 3h60B1 PHE 473 H -0.13 0.14 0.11 -0.55 8.34 7.91 3h60B1 PHE 473 HA -0.22 0.24 0.70 -0.75 4.62 4.58 3h60B1 PHE 473 HB2 -0.61 -0.05 0.06 -0.04 3.15 2.51 3h60B1 PHE 473 HB3 -0.65 0.04 -0.08 -0.04 3.06 2.33 3h60B1 PHE 473 HD2 -0.32 0.02 -0.10 -0.04 7.28 6.83 3h60B1 PHE 473 HE2 -0.05 0.03 -0.11 -0.04 7.38 7.21 3h60B1 PHE 473 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.15 3h60B1 HIS 474 H -0.17 0.83 0.38 -0.55 8.41 8.90 3h60B1 HIS 474 HA -0.21 0.09 0.85 -0.75 4.63 4.60 3h60B1 HIS 474 HB2 -1.54 -0.02 0.10 -0.04 3.26 1.76 3h60B1 HIS 474 HB3 -0.53 0.04 0.03 -0.04 3.20 2.69 3h60B1 HIS 474 HD2 -0.45 0.09 -0.29 -0.04 6.97 6.29 3h60B1 HIS 474 HE1 0.08 -0.03 -0.06 -0.04 7.75 7.70 3h60B1 GLN 475 H -0.05 0.10 0.11 -0.55 8.47 8.09 3h60B1 GLN 475 HA 0.04 0.31 0.99 -0.75 4.36 4.94 3h60B1 GLN 475 HB2 0.02 -0.08 0.12 -0.04 2.15 2.17 3h60B1 GLN 475 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 3h60B1 GLN 475 HG2 0.12 0.24 0.01 -0.04 2.40 2.74 3h60B1 GLN 475 HG3 0.02 -0.10 -0.10 -0.04 2.39 2.17 3h60B1 GLN 475 HE21 0.04 -0.12 0.05 -0.04 6.97 6.90 3h60B1 GLN 475 HE22 0.10 0.48 0.15 -0.04 7.69 8.38 3h60B1 PHE 476 H -0.15 0.70 0.35 -0.55 8.34 8.69 3h60B1 PHE 476 HA 0.05 0.06 0.41 -0.75 4.62 4.38 3h60B1 PHE 476 HB2 0.09 -0.02 0.11 -0.04 3.15 3.29 3h60B1 PHE 476 HB3 0.10 0.13 -0.12 -0.04 3.06 3.13 3h60B1 PHE 476 HD2 0.07 0.11 -0.30 -0.04 7.28 7.12 3h60B1 PHE 476 HE2 0.15 0.00 -0.28 -0.04 7.38 7.21 3h60B1 PHE 476 HZ 0.07 0.14 -0.08 -0.04 7.32 7.41 3h60B1 THR 477 H 0.23 0.24 0.15 -0.55 8.28 8.35 3h60B1 THR 477 HA -0.03 0.14 0.95 -0.75 4.39 4.70 3h60B1 THR 477 HB 0.05 -0.01 0.08 -0.04 4.32 4.40 3h60B1 THR 477 HG23 0.02 0.00 -0.12 -0.04 1.22 1.09 3h60B1 ALA 478 H 0.06 0.10 0.06 -0.55 8.40 8.07 3h60B1 ALA 478 HA 0.15 0.01 0.28 -0.75 4.34 4.02 3h60B1 ALA 478 HB3 0.11 0.02 -0.11 -0.04 1.41 1.38 3h60B1 VAL 479 H 0.15 0.07 0.10 -0.55 8.24 8.01 3h60B1 VAL 479 HA 0.07 0.19 0.75 -0.75 4.13 4.39 3h60B1 VAL 479 HB 0.08 0.05 0.10 -0.04 2.12 2.31 3h60B1 VAL 479 HG13 0.10 0.02 -0.03 -0.04 0.97 1.01 3h60B1 VAL 479 HG23 0.13 0.02 -0.16 -0.04 0.95 0.89 3h60B1 PRO 480 HA -0.09 0.03 0.43 -0.51 4.44 4.30 3h60B1 PRO 480 HB2 -0.06 0.01 -0.01 -0.04 2.28 2.18 3h60B1 PRO 480 HB3 -0.08 0.03 0.06 -0.04 2.02 2.00 3h60B1 PRO 480 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 3h60B1 PRO 480 HG3 -0.02 0.04 0.05 -0.04 2.03 2.07 3h60B1 PRO 480 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 3h60B1 PRO 480 HD3 0.03 0.15 0.19 -0.04 3.65 3.98 3h60B1 HIS 481 H -0.37 0.23 0.22 -0.55 8.41 7.96 3h60B1 HIS 481 HA -0.73 0.19 0.73 -0.75 4.63 4.08 3h60B1 HIS 481 HB2 -0.44 -0.02 0.17 -0.04 3.26 2.93 3h60B1 HIS 481 HB3 -0.10 -0.03 -0.06 -0.04 3.20 2.97 3h60B1 HIS 481 HD2 0.11 0.07 -0.02 -0.04 6.97 7.08 3h60B1 HIS 481 HE1 0.11 0.07 0.04 -0.04 7.75 7.93 3h60B1 PRO 482 HA -0.03 0.05 0.40 -0.51 4.44 4.35 3h60B1 PRO 482 HB2 0.30 -0.02 -0.05 -0.04 2.28 2.46 3h60B1 PRO 482 HB3 0.08 0.06 0.06 -0.04 2.02 2.17 3h60B1 PRO 482 HG2 0.04 0.07 0.08 -0.04 2.03 2.19 3h60B1 PRO 482 HG3 -0.13 0.10 0.07 -0.04 2.03 2.04 3h60B1 PRO 482 HD2 -0.76 0.02 0.22 -0.04 3.68 3.12 3h60B1 PRO 482 HD3 -1.36 0.17 0.22 -0.04 3.65 2.64 3h60B1 ASN 483 H 0.04 0.13 0.12 -0.55 8.53 8.27 3h60B1 ASN 483 HA 0.07 0.13 0.40 -0.75 4.76 4.59 3h60B1 ASN 483 HB2 -0.01 0.02 0.15 -0.04 2.88 3.00 3h60B1 ASN 483 HB3 0.02 -0.01 0.23 -0.04 2.79 2.98 3h60B1 ASN 483 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.01 3h60B1 ASN 483 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.76 3h60B1 VAL 484 H 0.30 0.73 0.19 -0.55 8.24 8.91 3h60B1 VAL 484 HA -0.02 0.14 0.67 -0.75 4.13 4.17 3h60B1 VAL 484 HB -0.28 -0.06 0.04 -0.04 2.12 1.77 3h60B1 VAL 484 HG13 -0.25 0.04 0.00 -0.04 0.97 0.71 3h60B1 VAL 484 HG23 0.09 0.01 -0.16 -0.04 0.95 0.85 3h60B1 LYS 485 H -0.07 0.11 0.07 -0.55 8.42 7.98 3h60B1 LYS 485 HA 0.02 0.15 0.48 -0.75 4.32 4.22 3h60B1 LYS 485 HB2 -0.07 -0.05 0.08 -0.04 1.87 1.80 3h60B1 LYS 485 HB3 -0.03 0.13 0.07 -0.04 1.79 1.92 3h60B1 LYS 485 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 3h60B1 LYS 485 HG3 -0.00 -0.06 -0.10 -0.04 1.46 1.25 3h60B1 LYS 485 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 3h60B1 LYS 485 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.60 3h60B1 LYS 485 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 3h60B1 LYS 485 HE3 -0.03 0.03 0.00 -0.04 2.99 2.96 3h60B1 PRO 486 HA -0.07 -0.04 0.63 -0.51 4.44 4.46 3h60B1 PRO 486 HB2 -0.05 0.04 0.01 -0.04 2.28 2.24 3h60B1 PRO 486 HB3 -0.07 -0.01 0.08 -0.04 2.02 1.99 3h60B1 PRO 486 HG2 -0.03 0.26 -0.02 -0.04 2.03 2.21 3h60B1 PRO 486 HG3 -0.01 -0.05 0.02 -0.04 2.03 1.94 3h60B1 PRO 486 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 3h60B1 PRO 486 HD3 0.04 0.17 0.21 -0.04 3.65 4.02 3h60B1 MET 487 H -0.01 0.47 0.24 -0.55 8.47 8.62 3h60B1 MET 487 HA 0.03 -0.06 0.32 -0.75 4.52 4.05 3h60B1 MET 487 HB2 -0.01 -0.00 -0.46 -0.04 2.15 1.63 3h60B1 MET 487 HB3 -0.02 0.10 0.11 -0.04 2.03 2.18 3h60B1 MET 487 HG2 0.01 0.06 0.04 -0.04 2.63 2.70 3h60B1 MET 487 HG3 0.02 -0.09 0.10 -0.04 2.56 2.56 3h60B1 MET 487 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 3h60B1 ALA 488 H -0.13 0.33 -0.40 -0.55 8.40 7.66 3h60B1 ALA 488 HA -0.16 0.10 0.31 -0.75 4.34 3.84 3h60B1 ALA 488 HB3 -0.40 0.01 0.07 -0.04 1.41 1.05 3h60B1 TYR 489 H 0.00 -0.03 -0.44 -0.55 8.29 7.27 3h60B1 TYR 489 HA -0.04 0.28 0.75 -0.75 4.56 4.80 3h60B1 TYR 489 HB2 -0.03 -0.03 -0.04 -0.04 3.06 2.93 3h60B1 TYR 489 HB3 -0.04 -0.06 -0.18 -0.04 2.98 2.65 3h60B1 TYR 489 HD2 -0.06 -0.02 -0.06 -0.04 7.15 6.98 3h60B1 TYR 489 HE2 -0.10 0.14 0.02 -0.04 6.85 6.87 3h60B1 ALA 490 H 0.03 0.49 -0.36 -0.55 8.40 8.01 3h60B1 ALA 490 HA 0.02 0.11 0.68 -0.75 4.34 4.40 3h60B1 ALA 490 HB3 0.00 0.03 0.06 -0.04 1.41 1.46