============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. HIS 1 0.900 -0.494 230.316 -45.438 -99.200 -91.000 TYR 3 0.840 -3.420 225.148 -46.803 -99.200 -91.000 PHE 7 1.000 -10.682 233.658 -47.282 -99.200 -91.000 PHE 8 1.000 -7.332 237.560 -49.599 -99.200 -91.000 HIS 16 0.900 -14.332 238.199 -61.442 -99.200 -91.000 TYR 17 0.840 -20.334 232.703 -59.758 -99.200 -91.000 HIS 25 0.900 -31.248 245.856 -58.414 -99.200 -91.000 TRP 26 1.040 -27.895 249.870 -63.980 -99.200 -91.000 TRP6 26 1.020 -27.732 249.654 -66.335 -99.200 -91.000 PHE 52 1.000 -26.633 229.837 -49.049 -99.200 -91.000 TYR 68 0.840 -10.412 232.866 -37.230 -99.200 -91.000 PHE 71 1.000 -6.658 236.192 -37.242 -99.200 -91.000 TYR 89 0.840 -19.085 227.400 -42.989 -99.200 -91.000 TYR 100 0.840 -29.173 233.172 -50.753 -99.200 -91.000 TYR 103 0.840 -35.557 236.339 -49.162 -99.200 -91.000 TRP 114 1.040 -42.599 248.483 -54.629 -99.200 -91.000 TRP6 114 1.020 -41.032 250.004 -55.522 -99.200 -91.000 PHE 123 1.000 -50.843 246.455 -49.541 -99.200 -91.000 PHE 126 1.000 -44.762 244.743 -52.331 -99.200 -91.000 TYR 129 0.840 -45.353 239.187 -56.460 -99.200 -91.000 PHE 136 1.000 -38.878 232.265 -48.801 -99.200 -91.000 PHE 140 1.000 -34.487 233.337 -45.241 -99.200 -91.000 TYR 143 0.840 -34.711 228.348 -41.414 -99.200 -91.000 TRP 144 1.040 -29.610 234.240 -40.442 -99.200 -91.000 TRP6 144 1.020 -31.073 235.709 -41.571 -99.200 -91.000 TYR 146 0.840 -35.333 235.834 -31.448 -99.200 -91.000 HIS 149 0.900 -38.736 242.638 -31.256 -99.200 -91.000 TYR 151 0.840 -36.806 245.230 -36.935 -99.200 -91.000 PHE 158 1.000 -30.108 245.222 -44.052 -99.200 -91.000 PHE 171 1.000 -34.846 255.008 -34.604 -99.200 -91.000 PHE 196 1.000 -39.212 280.155 -55.532 -99.200 -91.000 PHE 201 1.000 -35.353 273.121 -63.721 -99.200 -91.000 TYR 212 0.840 -22.556 272.192 -63.770 -99.200 -91.000 PHE 213 1.000 -26.353 270.833 -59.296 -99.200 -91.000 TYR 219 0.840 -21.035 258.785 -60.682 -99.200 -91.000 PHE 221 1.000 -20.940 261.340 -65.142 -99.200 -91.000 HIS 231 0.900 -36.825 253.816 -54.146 -99.200 -91.000 PHE 233 1.000 -30.681 251.059 -58.887 -99.200 -91.000 TYR 248 0.840 -33.954 263.255 -64.723 -99.200 -91.000 PHE 253 1.000 -35.789 273.083 -58.388 -99.200 -91.000 PHE 258 1.000 -31.949 268.935 -52.511 -99.200 -91.000 HIS 262 0.900 -29.532 259.362 -50.420 -99.200 -91.000 HIS 266 0.900 -25.827 255.444 -50.655 -99.200 -91.000 TYR 269 0.840 -18.450 254.160 -48.008 -99.200 -91.000 HIS 291 0.900 -22.502 252.686 -49.243 -99.200 -91.000 PHE 297 1.000 -20.410 265.537 -44.990 -99.200 -91.000 TYR 298 0.840 -20.477 263.965 -51.227 -99.200 -91.000 PHE 301 1.000 -25.022 267.169 -42.091 -99.200 -91.000 HIS 307 0.900 -22.773 279.795 -46.809 -99.200 -91.000 PHE 308 1.000 -24.501 272.289 -54.049 -99.200 -91.000 TRP 309 1.040 -28.661 275.055 -53.314 -99.200 -91.000 TRP6 309 1.020 -29.188 274.068 -55.384 -99.200 -91.000 TYR 312 0.840 -22.564 274.487 -58.227 -99.200 -91.000 TYR 313 0.840 -31.388 281.204 -57.947 -99.200 -91.000 PHE 324 1.000 -36.042 277.969 -60.324 -99.200 -91.000 PHE 332 1.000 -32.845 277.632 -55.658 -99.200 -91.000 PHE 343 1.000 -49.532 262.379 -47.431 -99.200 -91.000 TYR 353 0.840 -34.525 261.015 -44.373 -99.200 -91.000 HIS 356 0.900 -41.257 260.757 -44.022 -99.200 -91.000 TYR 361 0.840 -37.281 250.783 -34.398 -99.200 -91.000 PHE 368 1.000 -39.930 241.211 -40.184 -99.200 -91.000 TRP 381 1.040 -47.157 253.855 -44.803 -99.200 -91.000 TRP6 381 1.020 -44.940 253.062 -44.976 -99.200 -91.000 TYR 385 0.840 -45.629 258.320 -43.499 -99.200 -91.000 TYR 388 0.840 -44.298 258.515 -34.655 -99.200 -91.000 HIS 405 0.900 -35.412 251.112 -48.982 -99.200 -91.000 TRP 406 1.040 -40.805 246.925 -45.886 -99.200 -91.000 TRP6 406 1.020 -42.940 247.705 -45.232 -99.200 -91.000 PHE 411 1.000 -39.376 242.880 -45.087 -99.200 -91.000 TYR 413 0.840 -31.106 249.766 -46.530 -99.200 -91.000 PHE 414 1.000 -37.307 251.688 -45.182 -99.200 -91.000 TYR 417 0.840 -32.437 254.976 -45.946 -99.200 -91.000 TYR 421 0.840 -30.307 263.807 -41.337 -99.200 -91.000 TYR 423 0.840 -22.678 256.017 -37.788 -99.200 -91.000 PHE 438 1.000 -18.796 271.823 -45.500 -99.200 -91.000 PHE 447 1.000 -18.744 270.985 -54.200 -99.200 -91.000 HIS 448 0.900 -11.431 268.281 -56.522 -99.200 -91.000 TRP 453 1.040 -12.202 265.700 -42.656 -99.200 -91.000 TRP6 453 1.020 -13.760 264.311 -41.551 -99.200 -91.000 HIS 459 0.900 -15.636 258.385 -49.199 -99.200 -91.000 HIS 461 0.900 -10.073 253.868 -42.825 -99.200 -91.000 TYR 483 0.840 -21.517 265.675 -32.080 -99.200 -91.000 TYR 487 0.840 -27.635 270.204 -40.224 -99.200 -91.000 TYR 492 0.840 -34.738 272.828 -41.192 -99.200 -91.000 TYR 496 0.840 -39.962 277.254 -41.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hq2B1 HIS 4 HA 0.06 -0.05 0.25 -0.75 4.63 4.13 3hq2B1 HIS 4 HB2 0.03 0.12 0.07 -0.04 3.26 3.44 3hq2B1 HIS 4 HB3 0.06 -0.14 0.04 -0.04 3.20 3.12 3hq2B1 HIS 4 HD2 0.01 0.07 0.03 -0.04 6.97 7.03 3hq2B1 HIS 4 HE1 -0.14 0.06 -0.06 -0.04 7.75 7.56 3hq2B1 THR 5 H -0.11 0.15 0.12 -0.55 8.28 7.90 3hq2B1 THR 5 HA 0.02 0.15 0.49 -0.75 4.39 4.30 3hq2B1 THR 5 HB -0.04 -0.05 0.15 -0.04 4.32 4.34 3hq2B1 THR 5 HG23 -0.16 0.01 -0.13 -0.04 1.22 0.91 3hq2B1 TYR 6 H 0.35 0.13 0.01 -0.55 8.29 8.23 3hq2B1 TYR 6 HA 0.04 0.08 0.37 -0.75 4.56 4.29 3hq2B1 TYR 6 HB2 0.20 0.00 0.02 -0.04 3.06 3.24 3hq2B1 TYR 6 HB3 0.06 0.09 0.02 -0.04 2.98 3.11 3hq2B1 TYR 6 HD2 -0.10 -0.05 0.05 -0.04 7.15 7.02 3hq2B1 TYR 6 HE2 -0.05 0.02 -0.00 -0.04 6.85 6.78 3hq2B1 GLU 7 H 0.37 0.08 -0.61 -0.55 8.60 7.90 3hq2B1 GLU 7 HA 0.07 0.09 0.42 -0.75 4.29 4.12 3hq2B1 GLU 7 HB2 0.13 -0.01 0.04 -0.04 2.09 2.20 3hq2B1 GLU 7 HB3 0.21 0.23 0.10 -0.04 1.99 2.49 3hq2B1 GLU 7 HG2 0.33 -0.00 -0.16 -0.04 2.34 2.46 3hq2B1 GLU 7 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3hq2B1 LYS 8 H 0.16 0.45 -0.00 -0.55 8.42 8.47 3hq2B1 LYS 8 HA 0.21 0.00 0.40 -0.75 4.32 4.18 3hq2B1 LYS 8 HB2 0.10 0.08 0.17 -0.04 1.87 2.17 3hq2B1 LYS 8 HB3 0.06 0.10 0.16 -0.04 1.79 2.07 3hq2B1 LYS 8 HG2 0.05 0.01 0.00 -0.04 1.46 1.47 3hq2B1 LYS 8 HG3 0.06 -0.03 -0.12 -0.04 1.46 1.33 3hq2B1 LYS 8 HD2 0.10 -0.06 0.07 -0.04 1.69 1.76 3hq2B1 LYS 8 HD3 0.09 0.02 0.04 -0.04 1.68 1.79 3hq2B1 LYS 8 HE2 0.03 0.02 -0.01 -0.04 2.99 3.00 3hq2B1 LYS 8 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 3hq2B1 GLU 9 H 0.06 0.46 -0.30 -0.55 8.60 8.28 3hq2B1 GLU 9 HA 0.02 0.03 0.41 -0.75 4.29 4.00 3hq2B1 GLU 9 HB2 -0.05 -0.00 0.05 -0.04 2.09 2.04 3hq2B1 GLU 9 HB3 0.01 0.10 0.03 -0.04 1.99 2.08 3hq2B1 GLU 9 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 3hq2B1 GLU 9 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 3hq2B1 PHE 10 H 0.16 0.39 -0.37 -0.55 8.34 7.97 3hq2B1 PHE 10 HA -0.06 0.03 0.54 -0.75 4.62 4.38 3hq2B1 PHE 10 HB2 -0.10 0.05 0.15 -0.04 3.15 3.21 3hq2B1 PHE 10 HB3 -0.29 0.15 0.31 -0.04 3.06 3.19 3hq2B1 PHE 10 HD2 -0.57 -0.01 -0.01 -0.04 7.28 6.64 3hq2B1 PHE 10 HE2 -0.19 -0.02 -0.10 -0.04 7.38 7.03 3hq2B1 PHE 10 HZ -0.06 0.08 -0.11 -0.04 7.32 7.19 3hq2B1 PHE 11 H 0.02 0.58 0.13 -0.55 8.34 8.53 3hq2B1 PHE 11 HA -0.25 -0.01 0.44 -0.75 4.62 4.04 3hq2B1 PHE 11 HB2 0.03 0.04 0.10 -0.04 3.15 3.28 3hq2B1 PHE 11 HB3 -0.03 0.03 0.01 -0.04 3.06 3.03 3hq2B1 PHE 11 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 3hq2B1 PHE 11 HE2 0.07 -0.06 -0.02 -0.04 7.38 7.34 3hq2B1 PHE 11 HZ 0.08 -0.07 -0.13 -0.04 7.32 7.16 3hq2B1 ASP 12 H 0.08 0.55 -0.35 -0.55 8.40 8.13 3hq2B1 ASP 12 HA 0.03 0.01 0.40 -0.75 4.63 4.31 3hq2B1 ASP 12 HB2 0.02 0.09 0.17 -0.04 2.71 2.95 3hq2B1 ASP 12 HB3 0.01 -0.07 -0.00 -0.04 2.70 2.60 3hq2B1 LEU 13 H -0.06 0.44 -0.20 -0.55 8.37 8.00 3hq2B1 LEU 13 HA -0.02 -0.02 0.43 -0.75 4.35 3.98 3hq2B1 LEU 13 HB2 -0.15 0.24 0.26 -0.04 1.64 1.95 3hq2B1 LEU 13 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.54 3hq2B1 LEU 13 HG -0.01 0.13 0.15 -0.04 1.64 1.86 3hq2B1 LEU 13 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 3hq2B1 LEU 13 HD23 0.01 -0.03 0.06 -0.04 0.89 0.90 3hq2B1 LEU 14 H -0.23 0.43 -0.08 -0.55 8.37 7.94 3hq2B1 LEU 14 HA -0.12 0.03 0.48 -0.75 4.35 3.99 3hq2B1 LEU 14 HB2 -0.07 0.13 0.24 -0.04 1.64 1.90 3hq2B1 LEU 14 HB3 -0.08 -0.05 0.04 -0.04 1.64 1.51 3hq2B1 LEU 14 HG -0.85 0.16 0.02 -0.04 1.64 0.93 3hq2B1 LEU 14 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.75 3hq2B1 LEU 14 HD23 -0.28 -0.00 -0.01 -0.04 0.89 0.56 3hq2B1 LYS 15 H -0.06 0.71 0.00 -0.55 8.42 8.52 3hq2B1 LYS 15 HA -0.18 0.11 0.52 -0.75 4.32 4.01 3hq2B1 LYS 15 HB2 -0.07 0.06 0.19 -0.04 1.87 2.01 3hq2B1 LYS 15 HB3 -0.05 0.13 0.20 -0.04 1.79 2.03 3hq2B1 LYS 15 HG2 -0.06 -0.02 -0.11 -0.04 1.46 1.23 3hq2B1 LYS 15 HG3 -0.30 -0.08 0.15 -0.04 1.46 1.19 3hq2B1 LYS 15 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 3hq2B1 LYS 15 HD3 0.05 -0.05 0.00 -0.04 1.68 1.63 3hq2B1 LYS 15 HE2 -0.08 0.09 0.05 -0.04 2.99 3.01 3hq2B1 LYS 15 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3hq2B1 ARG 16 H -0.07 0.30 -0.66 -0.55 8.46 7.48 3hq2B1 ARG 16 HA -0.04 -0.00 0.53 -0.75 4.34 4.07 3hq2B1 ARG 16 HB2 -0.01 0.10 0.14 -0.04 1.90 2.08 3hq2B1 ARG 16 HB3 0.00 0.25 0.21 -0.04 1.80 2.23 3hq2B1 ARG 16 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.58 3hq2B1 ARG 16 HG3 -0.11 -0.06 0.08 -0.04 1.67 1.55 3hq2B1 ARG 16 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 3hq2B1 ARG 16 HD3 0.06 -0.03 0.01 -0.04 3.22 3.22 3hq2B1 ILE 17 H -0.03 0.50 0.01 -0.55 8.25 8.18 3hq2B1 ILE 17 HA 0.22 -0.03 0.49 -0.75 4.18 4.11 3hq2B1 ILE 17 HB -0.01 0.22 0.26 -0.04 1.89 2.31 3hq2B1 ILE 17 HG12 0.10 -0.08 0.08 -0.04 1.49 1.54 3hq2B1 ILE 17 HG13 0.01 0.31 0.15 -0.04 1.21 1.64 3hq2B1 ILE 17 HG23 0.06 -0.03 -0.08 -0.04 0.93 0.84 3hq2B1 ILE 17 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 3hq2B1 SER 18 H -0.10 0.74 -0.05 -0.55 8.46 8.50 3hq2B1 SER 18 HA -0.05 0.02 0.35 -0.75 4.49 4.05 3hq2B1 SER 18 HB2 -0.14 0.11 0.03 -0.04 3.95 3.91 3hq2B1 SER 18 HB3 -0.38 0.26 0.20 -0.04 3.93 3.97 3hq2B1 HIS 19 H -0.24 0.39 -0.38 -0.55 8.41 7.63 3hq2B1 HIS 19 HA -0.04 0.02 0.56 -0.75 4.63 4.41 3hq2B1 HIS 19 HB2 -0.24 0.16 0.17 -0.04 3.26 3.31 3hq2B1 HIS 19 HB3 -0.14 -0.08 0.07 -0.04 3.20 3.00 3hq2B1 HIS 19 HD2 -0.10 -0.04 0.05 -0.04 6.97 6.83 3hq2B1 HIS 19 HE1 -0.04 -0.05 0.01 -0.04 7.75 7.63 3hq2B1 TYR 20 H 0.01 0.45 -0.08 -0.55 8.29 8.11 3hq2B1 TYR 20 HA 0.07 -0.03 0.50 -0.75 4.56 4.34 3hq2B1 TYR 20 HB2 0.05 0.16 0.26 -0.04 3.06 3.49 3hq2B1 TYR 20 HB3 0.06 0.04 0.11 -0.04 2.98 3.15 3hq2B1 TYR 20 HD2 0.05 -0.02 0.03 -0.04 7.15 7.17 3hq2B1 TYR 20 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.79 3hq2B1 SER 21 H 0.13 0.59 -0.21 -0.55 8.46 8.42 3hq2B1 SER 21 HA 0.10 -0.04 0.40 -0.75 4.49 4.19 3hq2B1 SER 21 HB2 0.04 0.28 0.20 -0.04 3.95 4.42 3hq2B1 SER 21 HB3 0.04 -0.04 0.04 -0.04 3.93 3.94 3hq2B1 GLU 22 H 0.07 0.39 -0.07 -0.55 8.60 8.45 3hq2B1 GLU 22 HA 0.04 0.14 0.57 -0.75 4.29 4.29 3hq2B1 GLU 22 HB2 0.05 0.15 0.17 -0.04 2.09 2.42 3hq2B1 GLU 22 HB3 0.08 0.05 0.20 -0.04 1.99 2.27 3hq2B1 GLU 22 HG2 0.03 -0.04 -0.24 -0.04 2.34 2.05 3hq2B1 GLU 22 HG3 0.01 -0.10 -0.03 -0.04 2.34 2.17 3hq2B1 ALA 23 H 0.10 0.49 -0.10 -0.55 8.40 8.35 3hq2B1 ALA 23 HA 0.08 -0.04 0.38 -0.75 4.34 4.00 3hq2B1 ALA 23 HB3 0.12 0.03 0.13 -0.04 1.41 1.66 3hq2B1 VAL 24 H 0.11 0.65 -0.18 -0.55 8.24 8.27 3hq2B1 VAL 24 HA 0.09 -0.05 0.42 -0.75 4.13 3.83 3hq2B1 VAL 24 HB 0.08 0.13 0.20 -0.04 2.12 2.49 3hq2B1 VAL 24 HG13 0.05 -0.03 -0.10 -0.04 0.97 0.85 3hq2B1 VAL 24 HG23 0.10 0.09 -0.06 -0.04 0.95 1.03 3hq2B1 ALA 25 H 0.08 0.95 0.11 -0.55 8.40 9.00 3hq2B1 ALA 25 HA 0.11 -0.04 0.41 -0.75 4.34 4.06 3hq2B1 ALA 25 HB3 0.07 -0.00 0.05 -0.04 1.41 1.49 3hq2B1 LEU 26 H 0.10 0.78 -0.18 -0.55 8.37 8.52 3hq2B1 LEU 26 HA 0.18 -0.01 0.41 -0.75 4.35 4.18 3hq2B1 LEU 26 HB2 0.04 0.02 0.06 -0.04 1.64 1.72 3hq2B1 LEU 26 HB3 0.10 0.12 0.14 -0.04 1.64 1.96 3hq2B1 LEU 26 HG 0.18 -0.04 -0.27 -0.04 1.64 1.47 3hq2B1 LEU 26 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.91 3hq2B1 LEU 26 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 3hq2B1 MET 27 H 0.13 0.62 -0.07 -0.55 8.47 8.60 3hq2B1 MET 27 HA 0.13 -0.05 0.35 -0.75 4.52 4.20 3hq2B1 MET 27 HB2 0.10 0.18 0.19 -0.04 2.15 2.58 3hq2B1 MET 27 HB3 0.07 -0.07 0.02 -0.04 2.03 2.01 3hq2B1 MET 27 HG2 0.08 -0.09 0.04 -0.04 2.63 2.62 3hq2B1 MET 27 HG3 0.09 0.31 0.11 -0.04 2.56 3.02 3hq2B1 MET 27 HE3 0.07 0.01 -0.21 -0.04 2.10 1.93 3hq2B1 HIS 28 H 0.21 0.55 -0.23 -0.55 8.41 8.39 3hq2B1 HIS 28 HA -0.00 0.00 0.40 -0.75 4.63 4.29 3hq2B1 HIS 28 HB2 -0.02 -0.00 0.05 -0.04 3.26 3.26 3hq2B1 HIS 28 HB3 0.04 0.11 0.13 -0.04 3.20 3.44 3hq2B1 HIS 28 HD2 -0.14 -0.00 -0.04 -0.04 6.97 6.74 3hq2B1 HIS 28 HE1 -1.23 -0.01 -0.16 -0.04 7.75 6.30 3hq2B1 TRP 29 H 0.43 0.70 -0.09 -0.55 7.97 8.47 3hq2B1 TRP 29 HA 0.22 -0.01 0.30 -0.75 4.62 4.38 3hq2B1 TRP 29 HB2 0.26 -0.00 0.03 -0.04 3.23 3.48 3hq2B1 TRP 29 HB3 0.13 0.10 0.15 -0.04 3.23 3.56 3hq2B1 TRP 29 HD1 0.26 -0.02 -0.16 -0.04 7.22 7.26 3hq2B1 TRP 29 HE1 0.00 0.02 -0.21 -0.04 10.20 9.97 3hq2B1 TRP 29 HE3 0.07 0.08 -0.23 -0.04 7.59 7.48 3hq2B1 TRP 29 HZ2 0.05 -0.01 -0.15 -0.04 7.44 7.29 3hq2B1 TRP 29 HZ3 0.05 -0.03 -0.10 -0.04 7.13 7.01 3hq2B1 TRP 29 HH2 0.05 -0.01 -0.09 -0.04 7.19 7.10 3hq2B1 ASP 30 H 0.38 1.00 -0.08 -0.55 8.40 9.15 3hq2B1 ASP 30 HA -0.12 0.02 0.33 -0.75 4.63 4.11 3hq2B1 ASP 30 HB2 0.33 0.01 0.01 -0.04 2.71 3.01 3hq2B1 ASP 30 HB3 0.14 0.09 0.07 -0.04 2.70 2.95 3hq2B1 SER 31 H -0.04 0.57 -0.33 -0.55 8.46 8.11 3hq2B1 SER 31 HA -0.08 -0.06 0.46 -0.75 4.49 4.06 3hq2B1 SER 31 HB2 -0.14 0.19 0.18 -0.04 3.95 4.14 3hq2B1 SER 31 HB3 -0.11 -0.07 0.03 -0.04 3.93 3.73 3hq2B1 ARG 32 H -0.25 0.43 -0.44 -0.55 8.46 7.66 3hq2B1 ARG 32 HA -0.13 0.09 0.78 -0.75 4.34 4.33 3hq2B1 ARG 32 HB2 -0.05 0.10 0.03 -0.04 1.90 1.94 3hq2B1 ARG 32 HB3 0.05 -0.13 0.13 -0.04 1.80 1.81 3hq2B1 ARG 32 HG2 -0.70 0.38 -0.03 -0.04 1.67 1.27 3hq2B1 ARG 32 HG3 -0.55 -0.07 -0.08 -0.04 1.67 0.93 3hq2B1 ARG 32 HD2 -0.12 -0.09 -0.06 -0.04 3.22 2.91 3hq2B1 ARG 32 HD3 -0.16 0.09 -0.26 -0.04 3.22 2.85 3hq2B1 THR 33 H -0.31 0.30 -0.37 -0.55 8.28 7.36 3hq2B1 THR 33 HA -0.24 0.24 0.96 -0.75 4.39 4.59 3hq2B1 THR 33 HB -0.54 -0.09 0.19 -0.04 4.32 3.84 3hq2B1 THR 33 HG23 -0.81 0.03 -0.23 -0.04 1.22 0.17 3hq2B1 GLY 34 H -0.14 0.16 -0.09 -0.55 8.43 7.81 3hq2B1 GLY 34 HA2 -0.07 -0.04 0.22 -0.51 4.01 3.62 3hq2B1 GLY 34 HA3 -0.08 0.22 0.97 -0.51 4.01 4.61 3hq2B1 ALA 35 H -0.09 0.35 0.10 -0.55 8.40 8.21 3hq2B1 ALA 35 HA -0.02 0.02 0.33 -0.75 4.34 3.92 3hq2B1 ALA 35 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 3hq2B1 PRO 36 HA -0.01 0.07 0.51 -0.51 4.44 4.49 3hq2B1 PRO 36 HB2 -0.00 -0.13 0.10 -0.04 2.28 2.21 3hq2B1 PRO 36 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.10 3hq2B1 PRO 36 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 3hq2B1 PRO 36 HG3 -0.00 0.13 0.13 -0.04 2.03 2.25 3hq2B1 PRO 36 HD2 0.00 0.03 0.19 -0.04 3.68 3.86 3hq2B1 PRO 36 HD3 -0.00 0.22 0.20 -0.04 3.65 4.03 3hq2B1 LYS 37 H -0.01 0.18 0.20 -0.55 8.42 8.23 3hq2B1 LYS 37 HA -0.02 0.16 0.39 -0.75 4.32 4.10 3hq2B1 LYS 37 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 3hq2B1 LYS 37 HB3 -0.02 0.09 0.15 -0.04 1.79 1.97 3hq2B1 LYS 37 HG2 -0.01 -0.03 0.11 -0.04 1.46 1.49 3hq2B1 LYS 37 HG3 -0.01 -0.00 -0.12 -0.04 1.46 1.28 3hq2B1 LYS 37 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 3hq2B1 LYS 37 HD3 -0.02 0.04 0.02 -0.04 1.68 1.69 3hq2B1 LYS 37 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 3hq2B1 LYS 37 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 3hq2B1 ASN 38 H -0.00 0.10 -0.15 -0.55 8.53 7.93 3hq2B1 ASN 38 HA 0.00 0.09 0.40 -0.75 4.76 4.50 3hq2B1 ASN 38 HB2 0.00 -0.00 0.04 -0.04 2.88 2.88 3hq2B1 ASN 38 HB3 0.00 0.03 0.01 -0.04 2.79 2.80 3hq2B1 ASN 38 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 3hq2B1 ASN 38 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 3hq2B1 GLY 39 H 0.00 0.32 -0.45 -0.55 8.43 7.76 3hq2B1 GLY 39 HA2 0.01 0.06 0.51 -0.51 4.01 4.08 3hq2B1 GLY 39 HA3 0.01 0.08 0.25 -0.51 4.01 3.84 3hq2B1 SER 40 H -0.00 0.50 -0.42 -0.55 8.46 7.99 3hq2B1 SER 40 HA -0.00 0.06 0.31 -0.75 4.49 4.10 3hq2B1 SER 40 HB2 -0.01 0.08 0.19 -0.04 3.95 4.17 3hq2B1 SER 40 HB3 0.00 -0.02 0.13 -0.04 3.93 4.01 3hq2B1 GLU 41 H 0.01 0.23 -0.14 -0.55 8.60 8.15 3hq2B1 GLU 41 HA 0.01 0.09 0.43 -0.75 4.29 4.07 3hq2B1 GLU 41 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 3hq2B1 GLU 41 HB3 0.01 0.01 0.08 -0.04 1.99 2.04 3hq2B1 GLU 41 HG2 0.01 -0.01 -0.15 -0.04 2.34 2.15 3hq2B1 GLU 41 HG3 0.02 0.01 0.04 -0.04 2.34 2.36 3hq2B1 ASP 42 H 0.01 0.21 -0.11 -0.55 8.40 7.96 3hq2B1 ASP 42 HA 0.01 0.06 0.56 -0.75 4.63 4.51 3hq2B1 ASP 42 HB2 0.01 0.09 0.11 -0.04 2.71 2.88 3hq2B1 ASP 42 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 3hq2B1 ARG 43 H 0.01 0.55 -0.19 -0.55 8.46 8.27 3hq2B1 ARG 43 HA 0.02 0.01 0.46 -0.75 4.34 4.07 3hq2B1 ARG 43 HB2 0.01 -0.01 -0.00 -0.04 1.90 1.86 3hq2B1 ARG 43 HB3 0.00 0.14 0.10 -0.04 1.80 2.01 3hq2B1 ARG 43 HG2 0.00 0.02 -0.07 -0.04 1.67 1.59 3hq2B1 ARG 43 HG3 0.00 0.01 -0.25 -0.04 1.67 1.39 3hq2B1 ARG 43 HD2 0.04 0.03 -0.03 -0.04 3.22 3.22 3hq2B1 ARG 43 HD3 0.03 -0.11 0.12 -0.04 3.22 3.22 3hq2B1 ALA 44 H 0.00 0.52 -0.14 -0.55 8.40 8.23 3hq2B1 ALA 44 HA -0.01 0.04 0.44 -0.75 4.34 4.05 3hq2B1 ALA 44 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 3hq2B1 GLU 45 H 0.00 0.30 -0.33 -0.55 8.60 8.03 3hq2B1 GLU 45 HA -0.01 0.04 0.47 -0.75 4.29 4.04 3hq2B1 GLU 45 HB2 0.01 0.11 0.25 -0.04 2.09 2.42 3hq2B1 GLU 45 HB3 0.01 -0.04 0.00 -0.04 1.99 1.91 3hq2B1 GLU 45 HG2 0.01 0.20 0.10 -0.04 2.34 2.61 3hq2B1 GLU 45 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 3hq2B1 SER 46 H 0.01 0.59 -0.07 -0.55 8.46 8.44 3hq2B1 SER 46 HA 0.02 -0.01 0.48 -0.75 4.49 4.22 3hq2B1 SER 46 HB2 0.03 0.12 0.15 -0.04 3.95 4.21 3hq2B1 SER 46 HB3 0.03 -0.04 0.03 -0.04 3.93 3.91 3hq2B1 ILE 47 H 0.01 0.54 -0.16 -0.55 8.25 8.09 3hq2B1 ILE 47 HA 0.03 0.03 0.42 -0.75 4.18 3.91 3hq2B1 ILE 47 HB -0.01 0.10 0.12 -0.04 1.89 2.07 3hq2B1 ILE 47 HG12 0.05 -0.02 0.04 -0.04 1.49 1.53 3hq2B1 ILE 47 HG13 0.03 0.08 0.06 -0.04 1.21 1.35 3hq2B1 ILE 47 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 3hq2B1 ILE 47 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 3hq2B1 GLY 48 H -0.02 0.38 -0.43 -0.55 8.43 7.81 3hq2B1 GLY 48 HA2 -0.07 0.01 0.38 -0.51 4.01 3.83 3hq2B1 GLY 48 HA3 -0.04 0.10 0.30 -0.51 4.01 3.86 3hq2B1 GLN 49 H -0.00 0.43 -0.14 -0.55 8.47 8.21 3hq2B1 GLN 49 HA -0.00 0.02 0.50 -0.75 4.36 4.12 3hq2B1 GLN 49 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 3hq2B1 GLN 49 HB3 0.00 0.09 0.24 -0.04 2.02 2.32 3hq2B1 GLN 49 HG2 -0.02 0.00 -0.20 -0.04 2.40 2.14 3hq2B1 GLN 49 HG3 -0.01 -0.05 0.00 -0.04 2.39 2.29 3hq2B1 GLN 49 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.93 3hq2B1 GLN 49 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 3hq2B1 LEU 50 H -0.01 0.68 0.03 -0.55 8.37 8.53 3hq2B1 LEU 50 HA -0.22 -0.00 0.43 -0.75 4.35 3.81 3hq2B1 LEU 50 HB2 0.04 0.13 0.12 -0.04 1.64 1.89 3hq2B1 LEU 50 HB3 0.06 0.02 0.06 -0.04 1.64 1.74 3hq2B1 LEU 50 HG 0.07 -0.05 0.07 -0.04 1.64 1.69 3hq2B1 LEU 50 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 3hq2B1 LEU 50 HD23 0.15 0.01 -0.00 -0.04 0.89 1.00 3hq2B1 SER 51 H 0.01 0.36 -0.54 -0.55 8.46 7.75 3hq2B1 SER 51 HA 0.11 0.07 0.58 -0.75 4.49 4.50 3hq2B1 SER 51 HB2 0.02 0.08 0.17 -0.04 3.95 4.18 3hq2B1 SER 51 HB3 0.19 -0.06 0.01 -0.04 3.93 4.02 3hq2B1 THR 52 H 0.07 0.58 -0.04 -0.55 8.28 8.34 3hq2B1 THR 52 HA 0.28 0.01 0.42 -0.75 4.39 4.35 3hq2B1 THR 52 HB 0.05 0.11 0.15 -0.04 4.32 4.58 3hq2B1 THR 52 HG23 0.09 -0.03 0.03 -0.04 1.22 1.27 3hq2B1 ASP 53 H -0.06 0.38 -0.43 -0.55 8.40 7.74 3hq2B1 ASP 53 HA -0.07 -0.00 0.44 -0.75 4.63 4.24 3hq2B1 ASP 53 HB2 -0.60 0.16 0.16 -0.04 2.71 2.40 3hq2B1 ASP 53 HB3 -0.84 -0.03 0.00 -0.04 2.70 1.79 3hq2B1 ILE 54 H -0.07 0.42 -0.18 -0.55 8.25 7.88 3hq2B1 ILE 54 HA 0.10 -0.01 0.39 -0.75 4.18 3.89 3hq2B1 ILE 54 HB 0.11 0.21 0.22 -0.04 1.89 2.39 3hq2B1 ILE 54 HG12 0.21 -0.06 0.15 -0.04 1.49 1.74 3hq2B1 ILE 54 HG13 0.07 0.16 0.19 -0.04 1.21 1.58 3hq2B1 ILE 54 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.83 3hq2B1 ILE 54 HD13 0.13 -0.03 -0.05 -0.04 0.88 0.89 3hq2B1 PHE 55 H 0.18 0.55 -0.18 -0.55 8.34 8.34 3hq2B1 PHE 55 HA -0.17 0.03 0.34 -0.75 4.62 4.06 3hq2B1 PHE 55 HB2 -0.37 0.05 0.09 -0.04 3.15 2.88 3hq2B1 PHE 55 HB3 -0.08 0.12 0.20 -0.04 3.06 3.27 3hq2B1 PHE 55 HD2 -0.50 0.00 -0.05 -0.04 7.28 6.69 3hq2B1 PHE 55 HE2 -0.21 -0.05 0.03 -0.04 7.38 7.11 3hq2B1 PHE 55 HZ -0.16 0.43 0.01 -0.04 7.32 7.56 3hq2B1 ASN 56 H 0.14 0.72 -0.15 -0.55 8.53 8.69 3hq2B1 ASN 56 HA -0.02 -0.01 0.48 -0.75 4.76 4.45 3hq2B1 ASN 56 HB2 0.05 0.16 0.25 -0.04 2.88 3.29 3hq2B1 ASN 56 HB3 0.04 -0.11 0.03 -0.04 2.79 2.71 3hq2B1 ASN 56 HD21 0.09 -0.08 -0.02 -0.04 7.03 6.98 3hq2B1 ASN 56 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.72 3hq2B1 ILE 57 H 0.03 0.68 -0.02 -0.55 8.25 8.38 3hq2B1 ILE 57 HA 0.03 -0.08 0.44 -0.75 4.18 3.81 3hq2B1 ILE 57 HB 0.05 0.16 0.11 -0.04 1.89 2.17 3hq2B1 ILE 57 HG12 0.09 -0.11 0.05 -0.04 1.49 1.48 3hq2B1 ILE 57 HG13 0.08 0.32 0.10 -0.04 1.21 1.67 3hq2B1 ILE 57 HG23 0.03 -0.01 0.05 -0.04 0.93 0.95 3hq2B1 ILE 57 HD13 0.27 -0.02 -0.05 -0.04 0.88 1.03 3hq2B1 GLN 58 H -0.08 0.36 -0.60 -0.55 8.47 7.60 3hq2B1 GLN 58 HA 0.01 0.07 0.74 -0.75 4.36 4.42 3hq2B1 GLN 58 HB2 -0.22 0.14 0.06 -0.04 2.15 2.09 3hq2B1 GLN 58 HB3 -0.07 -0.05 0.01 -0.04 2.02 1.87 3hq2B1 GLN 58 HG2 -0.02 -0.08 -0.06 -0.04 2.40 2.19 3hq2B1 GLN 58 HG3 -0.03 0.37 -0.00 -0.04 2.39 2.69 3hq2B1 GLN 58 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 3hq2B1 GLN 58 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.57 3hq2B1 THR 59 H -0.17 0.28 -0.00 -0.55 8.28 7.84 3hq2B1 THR 59 HA -0.18 0.19 0.88 -0.75 4.39 4.53 3hq2B1 THR 59 HB -0.33 -0.04 0.09 -0.04 4.32 4.00 3hq2B1 THR 59 HG23 -0.26 -0.03 0.08 -0.04 1.22 0.97 3hq2B1 SER 60 H 0.01 0.29 -0.09 -0.55 8.46 8.12 3hq2B1 SER 60 HA 0.04 0.02 0.45 -0.75 4.49 4.24 3hq2B1 SER 60 HB2 0.03 -0.15 0.12 -0.04 3.95 3.90 3hq2B1 SER 60 HB3 0.03 0.25 0.15 -0.04 3.93 4.31 3hq2B1 ASP 61 H 0.04 0.15 0.22 -0.55 8.40 8.26 3hq2B1 ASP 61 HA 0.05 0.17 0.42 -0.75 4.63 4.52 3hq2B1 ASP 61 HB2 0.02 -0.06 0.14 -0.04 2.71 2.77 3hq2B1 ASP 61 HB3 0.02 0.02 0.04 -0.04 2.70 2.73 3hq2B1 ARG 62 H 0.02 0.08 -0.15 -0.55 8.46 7.85 3hq2B1 ARG 62 HA 0.00 0.06 0.39 -0.75 4.34 4.04 3hq2B1 ARG 62 HB2 0.01 0.00 0.09 -0.04 1.90 1.96 3hq2B1 ARG 62 HB3 0.02 0.02 0.06 -0.04 1.80 1.85 3hq2B1 ARG 62 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 3hq2B1 ARG 62 HG3 0.02 0.05 -0.22 -0.04 1.67 1.48 3hq2B1 ARG 62 HD2 0.01 -0.07 0.11 -0.04 3.22 3.23 3hq2B1 ARG 62 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 3hq2B1 MET 63 H 0.02 0.12 -0.27 -0.55 8.47 7.79 3hq2B1 MET 63 HA 0.06 0.01 0.37 -0.75 4.52 4.21 3hq2B1 MET 63 HB2 0.04 0.13 0.15 -0.04 2.15 2.43 3hq2B1 MET 63 HB3 0.05 0.17 -0.03 -0.04 2.03 2.19 3hq2B1 MET 63 HG2 0.08 0.11 0.11 -0.04 2.63 2.88 3hq2B1 MET 63 HG3 0.05 -0.00 -0.19 -0.04 2.56 2.37 3hq2B1 MET 63 HE3 -0.09 0.04 0.04 -0.04 2.10 2.05 3hq2B1 LYS 64 H -0.14 0.46 -0.31 -0.55 8.42 7.88 3hq2B1 LYS 64 HA -0.53 0.02 0.35 -0.75 4.32 3.41 3hq2B1 LYS 64 HB2 -1.08 0.09 0.05 -0.04 1.87 0.89 3hq2B1 LYS 64 HB3 -0.21 0.15 0.16 -0.04 1.79 1.84 3hq2B1 LYS 64 HG2 -0.22 0.00 -0.01 -0.04 1.46 1.19 3hq2B1 LYS 64 HG3 -0.21 -0.04 -0.22 -0.04 1.46 0.94 3hq2B1 LYS 64 HD2 -0.46 -0.11 0.16 -0.04 1.69 1.24 3hq2B1 LYS 64 HD3 -1.03 0.07 0.04 -0.04 1.68 0.72 3hq2B1 LYS 64 HE2 -0.10 0.03 0.01 -0.04 2.99 2.89 3hq2B1 LYS 64 HE3 -0.16 -0.05 0.01 -0.04 2.99 2.75 3hq2B1 GLU 65 H -0.07 0.46 -0.17 -0.55 8.60 8.28 3hq2B1 GLU 65 HA -0.05 -0.00 0.48 -0.75 4.29 3.96 3hq2B1 GLU 65 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 3hq2B1 GLU 65 HB3 0.02 -0.08 0.05 -0.04 1.99 1.94 3hq2B1 GLU 65 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 3hq2B1 GLU 65 HG3 -0.02 0.48 0.06 -0.04 2.34 2.81 3hq2B1 LEU 66 H 0.01 0.71 -0.03 -0.55 8.37 8.51 3hq2B1 LEU 66 HA 0.11 -0.08 0.41 -0.75 4.35 4.04 3hq2B1 LEU 66 HB2 0.11 0.19 0.17 -0.04 1.64 2.07 3hq2B1 LEU 66 HB3 0.12 -0.04 0.00 -0.04 1.64 1.68 3hq2B1 LEU 66 HG 0.06 0.01 0.01 -0.04 1.64 1.68 3hq2B1 LEU 66 HD13 0.09 -0.02 -0.17 -0.04 0.93 0.79 3hq2B1 LEU 66 HD23 0.11 0.02 0.04 -0.04 0.89 1.02 3hq2B1 ILE 67 H -0.09 0.57 -0.21 -0.55 8.25 7.97 3hq2B1 ILE 67 HA -0.25 -0.01 0.36 -0.75 4.18 3.53 3hq2B1 ILE 67 HB -0.23 0.05 0.20 -0.04 1.89 1.87 3hq2B1 ILE 67 HG12 -0.10 0.51 0.05 -0.04 1.49 1.91 3hq2B1 ILE 67 HG13 -0.18 -0.01 -0.09 -0.04 1.21 0.89 3hq2B1 ILE 67 HG23 -0.25 -0.01 -0.07 -0.04 0.93 0.55 3hq2B1 ILE 67 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 3hq2B1 ASP 68 H -0.15 0.56 0.02 -0.55 8.40 8.28 3hq2B1 ASP 68 HA -0.09 -0.02 0.34 -0.75 4.63 4.11 3hq2B1 ASP 68 HB2 -0.06 0.10 0.22 -0.04 2.71 2.93 3hq2B1 ASP 68 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.57 3hq2B1 VAL 69 H -0.03 0.63 -0.11 -0.55 8.24 8.19 3hq2B1 VAL 69 HA -0.06 -0.03 0.41 -0.75 4.13 3.70 3hq2B1 VAL 69 HB 0.02 0.12 0.14 -0.04 2.12 2.36 3hq2B1 VAL 69 HG13 -0.46 -0.04 -0.14 -0.04 0.97 0.29 3hq2B1 VAL 69 HG23 0.00 0.03 0.05 -0.04 0.95 1.00 3hq2B1 LEU 70 H -0.04 0.63 -0.10 -0.55 8.37 8.30 3hq2B1 LEU 70 HA -0.09 -0.09 0.35 -0.75 4.35 3.76 3hq2B1 LEU 70 HB2 -0.18 0.24 0.16 -0.04 1.64 1.82 3hq2B1 LEU 70 HB3 -0.21 -0.08 0.00 -0.04 1.64 1.32 3hq2B1 LEU 70 HG -0.04 0.04 0.02 -0.04 1.64 1.62 3hq2B1 LEU 70 HD13 -0.42 0.01 -0.08 -0.04 0.93 0.39 3hq2B1 LEU 70 HD23 -0.10 -0.06 -0.11 -0.04 0.89 0.58 3hq2B1 TYR 71 H 0.15 0.51 -0.37 -0.55 8.29 8.03 3hq2B1 TYR 71 HA 0.30 0.05 0.58 -0.75 4.56 4.73 3hq2B1 TYR 71 HB2 -0.03 0.12 0.07 -0.04 3.06 3.18 3hq2B1 TYR 71 HB3 -0.03 -0.03 -0.02 -0.04 2.98 2.86 3hq2B1 TYR 71 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 3hq2B1 TYR 71 HE2 -0.02 -0.03 -0.13 -0.04 6.85 6.63 3hq2B1 GLU 72 H 0.07 0.50 0.02 -0.55 8.60 8.65 3hq2B1 GLU 72 HA 0.03 0.05 0.46 -0.75 4.29 4.07 3hq2B1 GLU 72 HB2 -0.01 0.12 0.16 -0.04 2.09 2.31 3hq2B1 GLU 72 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.97 3hq2B1 GLU 72 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 3hq2B1 GLU 72 HG3 0.02 0.24 0.12 -0.04 2.34 2.68 3hq2B1 ARG 73 H -0.01 0.33 -0.32 -0.55 8.46 7.90 3hq2B1 ARG 73 HA -0.03 0.09 0.61 -0.75 4.34 4.26 3hq2B1 ARG 73 HB2 -0.05 0.02 0.04 -0.04 1.90 1.87 3hq2B1 ARG 73 HB3 -0.15 0.06 -0.01 -0.04 1.80 1.66 3hq2B1 ARG 73 HG2 -0.11 -0.03 0.01 -0.04 1.67 1.49 3hq2B1 ARG 73 HG3 -0.13 -0.09 0.12 -0.04 1.67 1.53 3hq2B1 ARG 73 HD2 -0.02 0.03 0.06 -0.04 3.22 3.26 3hq2B1 ARG 73 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 3hq2B1 PHE 74 H 0.09 0.38 -0.81 -0.55 8.34 7.44 3hq2B1 PHE 74 HA -0.18 0.08 0.32 -0.75 4.62 4.09 3hq2B1 PHE 74 HB2 -0.26 0.60 0.25 -0.04 3.15 3.70 3hq2B1 PHE 74 HB3 -0.18 -0.10 0.02 -0.04 3.06 2.76 3hq2B1 PHE 74 HD2 -0.41 0.01 -0.01 -0.04 7.28 6.83 3hq2B1 PHE 74 HE2 -0.33 -0.01 -0.00 -0.04 7.38 6.99 3hq2B1 PHE 74 HZ -0.17 -0.02 -0.04 -0.04 7.32 7.05 3hq2B1 ASP 75 H 0.04 0.11 -0.31 -0.55 8.40 7.69 3hq2B1 ASP 75 HA 0.01 0.10 0.48 -0.75 4.63 4.47 3hq2B1 ASP 75 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.71 3hq2B1 ASP 75 HB3 -0.01 0.00 0.01 -0.04 2.70 2.66 3hq2B1 ASP 76 H -0.07 0.34 -0.08 -0.55 8.40 8.04 3hq2B1 ASP 76 HA -0.05 0.07 0.51 -0.75 4.63 4.40 3hq2B1 ASP 76 HB2 -0.10 0.09 0.10 -0.04 2.71 2.76 3hq2B1 ASP 76 HB3 -0.05 -0.05 0.16 -0.04 2.70 2.71 3hq2B1 LEU 77 H -0.18 0.33 -0.65 -0.55 8.37 7.33 3hq2B1 LEU 77 HA -0.14 0.06 0.78 -0.75 4.35 4.29 3hq2B1 LEU 77 HB2 -0.42 0.24 0.04 -0.04 1.64 1.45 3hq2B1 LEU 77 HB3 -0.25 -0.16 0.03 -0.04 1.64 1.22 3hq2B1 LEU 77 HG -0.29 0.11 -0.21 -0.04 1.64 1.21 3hq2B1 LEU 77 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.40 3hq2B1 LEU 77 HD23 -0.32 -0.03 -0.08 -0.04 0.89 0.43 3hq2B1 SER 78 H -0.08 0.03 0.16 -0.55 8.46 8.02 3hq2B1 SER 78 HA -0.06 0.21 0.57 -0.75 4.49 4.45 3hq2B1 SER 78 HB2 -0.02 -0.06 0.17 -0.04 3.95 4.00 3hq2B1 SER 78 HB3 -0.03 0.11 0.13 -0.04 3.93 4.10 3hq2B1 GLU 79 H -0.04 0.18 0.18 -0.55 8.60 8.37 3hq2B1 GLU 79 HA -0.05 0.15 0.43 -0.75 4.29 4.06 3hq2B1 GLU 79 HB2 -0.01 -0.06 0.21 -0.04 2.09 2.18 3hq2B1 GLU 79 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 3hq2B1 GLU 79 HG2 -0.02 0.00 0.12 -0.04 2.34 2.40 3hq2B1 GLU 79 HG3 -0.01 0.05 0.07 -0.04 2.34 2.41 3hq2B1 ASP 80 H 0.00 0.12 -0.01 -0.55 8.40 7.97 3hq2B1 ASP 80 HA 0.05 0.12 0.37 -0.75 4.63 4.41 3hq2B1 ASP 80 HB2 0.03 -0.04 0.04 -0.04 2.71 2.70 3hq2B1 ASP 80 HB3 0.06 0.05 -0.02 -0.04 2.70 2.74 3hq2B1 THR 81 H 0.05 0.06 -0.39 -0.55 8.28 7.46 3hq2B1 THR 81 HA 0.28 0.03 0.38 -0.75 4.39 4.32 3hq2B1 THR 81 HB -0.09 0.16 0.05 -0.04 4.32 4.40 3hq2B1 THR 81 HG23 -0.15 0.01 -0.05 -0.04 1.22 0.99 3hq2B1 LYS 82 H -0.16 0.48 -0.16 -0.55 8.42 8.02 3hq2B1 LYS 82 HA -0.62 0.05 0.42 -0.75 4.32 3.41 3hq2B1 LYS 82 HB2 -0.11 0.08 0.20 -0.04 1.87 2.00 3hq2B1 LYS 82 HB3 -0.16 -0.05 0.02 -0.04 1.79 1.55 3hq2B1 LYS 82 HG2 -1.20 0.04 0.01 -0.04 1.46 0.27 3hq2B1 LYS 82 HG3 -0.36 0.35 -0.09 -0.04 1.46 1.32 3hq2B1 LYS 82 HD2 -0.06 -0.10 -0.02 -0.04 1.69 1.46 3hq2B1 LYS 82 HD3 0.07 -0.06 -0.03 -0.04 1.68 1.61 3hq2B1 LYS 82 HE2 -0.17 0.15 0.01 -0.04 2.99 2.94 3hq2B1 LYS 82 HE3 -0.15 0.13 -0.21 -0.04 2.99 2.72 3hq2B1 LYS 83 H 0.01 0.60 0.01 -0.55 8.42 8.49 3hq2B1 LYS 83 HA 0.10 0.01 0.39 -0.75 4.32 4.07 3hq2B1 LYS 83 HB2 0.07 0.02 0.09 -0.04 1.87 2.00 3hq2B1 LYS 83 HB3 0.06 0.08 0.05 -0.04 1.79 1.93 3hq2B1 LYS 83 HG2 0.05 -0.08 0.07 -0.04 1.46 1.45 3hq2B1 LYS 83 HG3 0.03 0.02 -0.05 -0.04 1.46 1.42 3hq2B1 LYS 83 HD2 0.03 -0.00 0.11 -0.04 1.69 1.78 3hq2B1 LYS 83 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3hq2B1 LYS 83 HE2 -0.00 0.18 0.11 -0.04 2.99 3.24 3hq2B1 LYS 83 HE3 0.02 -0.08 0.03 -0.04 2.99 2.91 3hq2B1 ALA 84 H 0.11 0.67 -0.16 -0.55 8.40 8.48 3hq2B1 ALA 84 HA 0.17 0.02 0.39 -0.75 4.34 4.16 3hq2B1 ALA 84 HB3 0.32 -0.00 0.10 -0.04 1.41 1.78 3hq2B1 VAL 85 H 0.02 0.63 -0.13 -0.55 8.24 8.21 3hq2B1 VAL 85 HA -0.06 0.01 0.49 -0.75 4.13 3.82 3hq2B1 VAL 85 HB 0.03 0.13 0.12 -0.04 2.12 2.36 3hq2B1 VAL 85 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.81 3hq2B1 VAL 85 HG23 -0.69 0.06 0.04 -0.04 0.95 0.32 3hq2B1 GLU 86 H 0.19 0.60 -0.11 -0.55 8.60 8.73 3hq2B1 GLU 86 HA 0.28 0.02 0.46 -0.75 4.29 4.29 3hq2B1 GLU 86 HB2 0.15 0.12 0.12 -0.04 2.09 2.45 3hq2B1 GLU 86 HB3 0.16 -0.06 0.03 -0.04 1.99 2.08 3hq2B1 GLU 86 HG2 0.36 -0.07 0.03 -0.04 2.34 2.62 3hq2B1 GLU 86 HG3 0.33 0.42 0.06 -0.04 2.34 3.11 3hq2B1 LEU 87 H 0.13 0.50 -0.25 -0.55 8.37 8.20 3hq2B1 LEU 87 HA 0.06 0.03 0.49 -0.75 4.35 4.17 3hq2B1 LEU 87 HB2 0.08 0.15 0.12 -0.04 1.64 1.96 3hq2B1 LEU 87 HB3 0.11 0.06 0.14 -0.04 1.64 1.91 3hq2B1 LEU 87 HG 0.05 -0.04 -0.08 -0.04 1.64 1.53 3hq2B1 LEU 87 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 3hq2B1 LEU 87 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 3hq2B1 ALA 88 H 0.16 0.56 -0.06 -0.55 8.40 8.52 3hq2B1 ALA 88 HA 0.10 0.03 0.45 -0.75 4.34 4.16 3hq2B1 ALA 88 HB3 0.30 0.01 0.12 -0.04 1.41 1.80 3hq2B1 LYS 89 H 0.06 0.54 -0.31 -0.55 8.42 8.16 3hq2B1 LYS 89 HA -0.01 -0.00 0.43 -0.75 4.32 3.98 3hq2B1 LYS 89 HB2 -0.15 0.11 0.15 -0.04 1.87 1.94 3hq2B1 LYS 89 HB3 -0.03 0.13 0.16 -0.04 1.79 2.00 3hq2B1 LYS 89 HG2 -0.09 -0.03 -0.10 -0.04 1.46 1.20 3hq2B1 LYS 89 HG3 -0.23 -0.05 0.06 -0.04 1.46 1.19 3hq2B1 LYS 89 HD2 -0.96 -0.00 -0.02 -0.04 1.69 0.67 3hq2B1 LYS 89 HD3 -0.22 0.02 -0.01 -0.04 1.68 1.42 3hq2B1 LYS 89 HE2 -0.34 -0.01 -0.02 -0.04 2.99 2.58 3hq2B1 LYS 89 HE3 -0.18 -0.00 -0.01 -0.04 2.99 2.75 3hq2B1 LYS 90 H 0.04 0.47 -0.20 -0.55 8.42 8.17 3hq2B1 LYS 90 HA 0.01 0.02 0.48 -0.75 4.32 4.08 3hq2B1 LYS 90 HB2 0.01 0.00 0.13 -0.04 1.87 1.98 3hq2B1 LYS 90 HB3 0.01 0.15 0.18 -0.04 1.79 2.08 3hq2B1 LYS 90 HG2 -0.04 -0.02 -0.24 -0.04 1.46 1.12 3hq2B1 LYS 90 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 3hq2B1 LYS 90 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3hq2B1 LYS 90 HD3 -0.04 0.05 -0.03 -0.04 1.68 1.62 3hq2B1 LYS 90 HE2 -0.12 0.01 -0.06 -0.04 2.99 2.78 3hq2B1 LYS 90 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.81 3hq2B1 GLU 91 H 0.03 0.51 -0.09 -0.55 8.60 8.51 3hq2B1 GLU 91 HA -0.03 0.00 0.43 -0.75 4.29 3.94 3hq2B1 GLU 91 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 3hq2B1 GLU 91 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 3hq2B1 GLU 91 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.27 3hq2B1 GLU 91 HG3 0.01 0.22 0.13 -0.04 2.34 2.66 3hq2B1 TYR 92 H 0.12 0.40 -0.40 -0.55 8.29 7.86 3hq2B1 TYR 92 HA -0.10 0.17 0.49 -0.75 4.56 4.37 3hq2B1 TYR 92 HB2 -0.04 0.05 0.14 -0.04 3.06 3.17 3hq2B1 TYR 92 HB3 -0.05 0.07 0.25 -0.04 2.98 3.21 3hq2B1 TYR 92 HD2 -0.07 0.21 0.02 -0.04 7.15 7.27 3hq2B1 TYR 92 HE2 -0.05 0.04 -0.15 -0.04 6.85 6.64 3hq2B1 GLU 93 H 0.14 0.57 0.08 -0.55 8.60 8.84 3hq2B1 GLU 93 HA -0.08 -0.02 0.40 -0.75 4.29 3.84 3hq2B1 GLU 93 HB2 0.03 0.08 0.19 -0.04 2.09 2.34 3hq2B1 GLU 93 HB3 0.03 -0.03 0.04 -0.04 1.99 1.99 3hq2B1 GLU 93 HG2 0.09 -0.06 0.07 -0.04 2.34 2.40 3hq2B1 GLU 93 HG3 0.17 0.06 0.15 -0.04 2.34 2.69 3hq2B1 GLU 94 H -0.02 0.54 -0.37 -0.55 8.60 8.20 3hq2B1 GLU 94 HA 0.12 0.07 0.47 -0.75 4.29 4.20 3hq2B1 GLU 94 HB2 -0.04 0.24 0.11 -0.04 2.09 2.36 3hq2B1 GLU 94 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 3hq2B1 GLU 94 HG2 -0.28 -0.04 -0.04 -0.04 2.34 1.94 3hq2B1 GLU 94 HG3 -0.16 -0.03 -0.08 -0.04 2.34 2.03 3hq2B1 ASN 95 H -0.08 0.61 0.03 -0.55 8.53 8.55 3hq2B1 ASN 95 HA 0.15 -0.01 0.44 -0.75 4.76 4.58 3hq2B1 ASN 95 HB2 -0.42 0.15 0.15 -0.04 2.88 2.72 3hq2B1 ASN 95 HB3 -0.79 -0.10 0.03 -0.04 2.79 1.89 3hq2B1 ASN 95 HD21 -0.08 -0.12 0.03 -0.04 7.03 6.82 3hq2B1 ASN 95 HD22 -0.21 0.11 0.00 -0.04 7.74 7.60 3hq2B1 LYS 96 H -0.31 0.67 -0.16 -0.55 8.42 8.07 3hq2B1 LYS 96 HA -0.29 -0.06 0.36 -0.75 4.32 3.57 3hq2B1 LYS 96 HB2 -0.80 0.24 0.13 -0.04 1.87 1.40 3hq2B1 LYS 96 HB3 -0.28 0.12 0.04 -0.04 1.79 1.63 3hq2B1 LYS 96 HG2 -0.29 -0.07 -0.01 -0.04 1.46 1.05 3hq2B1 LYS 96 HG3 -0.18 -0.04 -0.02 -0.04 1.46 1.19 3hq2B1 LYS 96 HD2 -0.27 -0.03 0.12 -0.04 1.69 1.47 3hq2B1 LYS 96 HD3 -0.65 0.06 0.07 -0.04 1.68 1.11 3hq2B1 LYS 96 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3hq2B1 LYS 96 HE3 -0.07 -0.04 0.03 -0.04 2.99 2.88 3hq2B1 LYS 97 H -0.02 0.38 -0.65 -0.55 8.42 7.57 3hq2B1 LYS 97 HA -0.08 -0.01 0.47 -0.75 4.32 3.95 3hq2B1 LYS 97 HB2 0.09 0.06 -0.03 -0.04 1.87 1.94 3hq2B1 LYS 97 HB3 0.02 0.10 0.12 -0.04 1.79 1.99 3hq2B1 LYS 97 HG2 0.02 -0.16 0.05 -0.04 1.46 1.34 3hq2B1 LYS 97 HG3 0.10 0.31 0.20 -0.04 1.46 2.03 3hq2B1 LYS 97 HD2 0.25 -0.00 0.21 -0.04 1.69 2.10 3hq2B1 LYS 97 HD3 0.10 -0.04 0.15 -0.04 1.68 1.85 3hq2B1 LYS 97 HE2 0.11 -0.02 0.10 -0.04 2.99 3.13 3hq2B1 LYS 97 HE3 0.08 -0.06 0.03 -0.04 2.99 3.00 3hq2B1 ILE 98 H -0.05 0.80 -0.37 -0.55 8.25 8.08 3hq2B1 ILE 98 HA -0.40 0.19 1.08 -0.75 4.18 4.30 3hq2B1 ILE 98 HB 0.01 0.08 0.12 -0.04 1.89 2.05 3hq2B1 ILE 98 HG12 -0.42 0.00 -0.09 -0.04 1.49 0.94 3hq2B1 ILE 98 HG13 -0.32 0.07 -0.38 -0.04 1.21 0.54 3hq2B1 ILE 98 HG23 -0.23 -0.04 -0.15 -0.04 0.93 0.48 3hq2B1 ILE 98 HD13 -1.05 -0.03 -0.04 -0.04 0.88 -0.28 3hq2B1 PRO 99 HA -0.03 0.06 0.48 -0.51 4.44 4.43 3hq2B1 PRO 99 HB2 -0.02 -0.16 0.18 -0.04 2.28 2.24 3hq2B1 PRO 99 HB3 -0.05 0.01 0.13 -0.04 2.02 2.07 3hq2B1 PRO 99 HG2 -0.25 0.03 0.11 -0.04 2.03 1.88 3hq2B1 PRO 99 HG3 -0.23 0.11 0.09 -0.04 2.03 1.95 3hq2B1 PRO 99 HD2 -0.38 0.03 0.22 -0.04 3.68 3.51 3hq2B1 PRO 99 HD3 -0.73 0.38 0.24 -0.04 3.65 3.50 3hq2B1 GLU 100 H 0.09 0.22 0.26 -0.55 8.60 8.62 3hq2B1 GLU 100 HA -0.23 0.13 0.40 -0.75 4.29 3.84 3hq2B1 GLU 100 HB2 0.35 0.12 0.15 -0.04 2.09 2.67 3hq2B1 GLU 100 HB3 0.10 -0.05 0.15 -0.04 1.99 2.15 3hq2B1 GLU 100 HG2 0.04 -0.04 -0.38 -0.04 2.34 1.93 3hq2B1 GLU 100 HG3 0.08 0.01 0.06 -0.04 2.34 2.45 3hq2B1 ALA 101 H 0.03 0.09 -0.26 -0.55 8.40 7.71 3hq2B1 ALA 101 HA 0.03 0.08 0.43 -0.75 4.34 4.12 3hq2B1 ALA 101 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 3hq2B1 GLU 102 H 0.07 0.40 -0.29 -0.55 8.60 8.22 3hq2B1 GLU 102 HA 0.26 0.05 0.57 -0.75 4.29 4.41 3hq2B1 GLU 102 HB2 0.20 0.20 0.14 -0.04 2.09 2.58 3hq2B1 GLU 102 HB3 0.48 0.00 -0.01 -0.04 1.99 2.42 3hq2B1 GLU 102 HG2 0.13 -0.03 -0.01 -0.04 2.34 2.39 3hq2B1 GLU 102 HG3 0.08 -0.08 0.03 -0.04 2.34 2.34 3hq2B1 TYR 103 H 0.07 0.47 -0.04 -0.55 8.29 8.24 3hq2B1 TYR 103 HA 0.13 0.04 0.37 -0.75 4.56 4.35 3hq2B1 TYR 103 HB2 -0.56 0.09 0.04 -0.04 3.06 2.58 3hq2B1 TYR 103 HB3 -0.75 0.06 0.12 -0.04 2.98 2.37 3hq2B1 TYR 103 HD2 -0.25 0.01 -0.07 -0.04 7.15 6.79 3hq2B1 TYR 103 HE2 0.08 -0.00 -0.24 -0.04 6.85 6.65 3hq2B1 LYS 104 H 0.01 0.48 -0.24 -0.55 8.42 8.11 3hq2B1 LYS 104 HA -0.13 0.05 0.40 -0.75 4.32 3.89 3hq2B1 LYS 104 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 3hq2B1 LYS 104 HB3 0.02 0.08 0.12 -0.04 1.79 1.96 3hq2B1 LYS 104 HG2 -0.00 -0.03 -0.21 -0.04 1.46 1.18 3hq2B1 LYS 104 HG3 -0.02 0.01 -0.03 -0.04 1.46 1.38 3hq2B1 LYS 104 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 3hq2B1 LYS 104 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 3hq2B1 LYS 104 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 3hq2B1 LYS 104 HE3 0.00 -0.00 -0.17 -0.04 2.99 2.77 3hq2B1 GLU 105 H 0.06 0.42 -0.11 -0.55 8.60 8.43 3hq2B1 GLU 105 HA -0.02 0.02 0.49 -0.75 4.29 4.02 3hq2B1 GLU 105 HB2 0.09 -0.06 0.11 -0.04 2.09 2.19 3hq2B1 GLU 105 HB3 0.08 0.01 0.13 -0.04 1.99 2.17 3hq2B1 GLU 105 HG2 0.26 0.15 0.22 -0.04 2.34 2.93 3hq2B1 GLU 105 HG3 0.49 0.00 -0.09 -0.04 2.34 2.70 3hq2B1 TYR 106 H -0.00 0.57 -0.29 -0.55 8.29 8.02 3hq2B1 TYR 106 HA -0.99 -0.02 0.44 -0.75 4.56 3.24 3hq2B1 TYR 106 HB2 -0.54 0.01 0.08 -0.04 3.06 2.56 3hq2B1 TYR 106 HB3 -0.17 0.16 0.21 -0.04 2.98 3.14 3hq2B1 TYR 106 HD2 -0.49 -0.01 0.00 -0.04 7.15 6.61 3hq2B1 TYR 106 HE2 0.15 0.02 0.03 -0.04 6.85 7.00 3hq2B1 VAL 107 H -0.32 0.73 0.05 -0.55 8.24 8.16 3hq2B1 VAL 107 HA -0.43 0.02 0.37 -0.75 4.13 3.34 3hq2B1 VAL 107 HB -0.29 0.14 0.19 -0.04 2.12 2.12 3hq2B1 VAL 107 HG13 -0.14 -0.01 -0.19 -0.04 0.97 0.59 3hq2B1 VAL 107 HG23 -0.71 0.03 0.04 -0.04 0.95 0.27 3hq2B1 ILE 108 H -0.17 0.45 -0.29 -0.55 8.25 7.69 3hq2B1 ILE 108 HA -0.08 0.10 0.46 -0.75 4.18 3.91 3hq2B1 ILE 108 HB -0.06 0.10 0.15 -0.04 1.89 2.04 3hq2B1 ILE 108 HG12 -0.05 0.09 0.10 -0.04 1.49 1.59 3hq2B1 ILE 108 HG13 -0.07 0.31 0.11 -0.04 1.21 1.52 3hq2B1 ILE 108 HG23 -0.02 -0.04 -0.16 -0.04 0.93 0.67 3hq2B1 ILE 108 HD13 -0.01 -0.04 -0.02 -0.04 0.88 0.77 3hq2B1 LEU 109 H -0.19 0.58 -0.15 -0.55 8.37 8.06 3hq2B1 LEU 109 HA -0.01 -0.06 0.46 -0.75 4.35 3.99 3hq2B1 LEU 109 HB2 -0.10 0.01 0.16 -0.04 1.64 1.67 3hq2B1 LEU 109 HB3 -0.31 0.23 0.27 -0.04 1.64 1.79 3hq2B1 LEU 109 HG -0.00 0.01 -0.21 -0.04 1.64 1.40 3hq2B1 LEU 109 HD13 0.14 -0.04 0.09 -0.04 0.93 1.08 3hq2B1 LEU 109 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 3hq2B1 CYS 110 H -0.33 0.58 -0.15 -0.55 8.50 8.05 3hq2B1 CYS 110 HA -0.12 0.07 0.46 -0.75 4.58 4.23 3hq2B1 CYS 110 HB2 -0.29 0.13 0.15 -0.04 2.97 2.93 3hq2B1 CYS 110 HB3 -0.19 -0.00 0.00 -0.04 2.97 2.74 3hq2B1 SER 111 H -0.11 0.51 -0.10 -0.55 8.46 8.20 3hq2B1 SER 111 HA -0.04 0.03 0.42 -0.75 4.49 4.15 3hq2B1 SER 111 HB2 -0.04 0.02 0.13 -0.04 3.95 4.02 3hq2B1 SER 111 HB3 -0.05 0.15 0.21 -0.04 3.93 4.21 3hq2B1 LYS 112 H -0.02 0.43 -0.28 -0.55 8.42 7.99 3hq2B1 LYS 112 HA -0.01 0.03 0.54 -0.75 4.32 4.13 3hq2B1 LYS 112 HB2 0.12 0.13 0.18 -0.04 1.87 2.26 3hq2B1 LYS 112 HB3 0.17 -0.09 0.03 -0.04 1.79 1.86 3hq2B1 LYS 112 HG2 0.03 -0.07 -0.00 -0.04 1.46 1.38 3hq2B1 LYS 112 HG3 0.02 0.35 0.09 -0.04 1.46 1.88 3hq2B1 LYS 112 HD2 0.07 0.00 -0.03 -0.04 1.69 1.70 3hq2B1 LYS 112 HD3 0.09 -0.06 -0.01 -0.04 1.68 1.66 3hq2B1 LYS 112 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 3hq2B1 LYS 112 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 3hq2B1 ALA 113 H 0.00 0.84 0.09 -0.55 8.40 8.78 3hq2B1 ALA 113 HA -0.53 -0.07 0.48 -0.75 4.34 3.46 3hq2B1 ALA 113 HB3 0.15 0.04 0.18 -0.04 1.41 1.74 3hq2B1 GLU 114 H -0.04 0.67 -0.20 -0.55 8.60 8.49 3hq2B1 GLU 114 HA 0.05 -0.07 0.40 -0.75 4.29 3.92 3hq2B1 GLU 114 HB2 -0.07 0.11 -0.05 -0.04 2.09 2.04 3hq2B1 GLU 114 HB3 -0.04 0.12 0.04 -0.04 1.99 2.07 3hq2B1 GLU 114 HG2 0.01 -0.00 -0.18 -0.04 2.34 2.13 3hq2B1 GLU 114 HG3 -0.05 -0.11 -0.00 -0.04 2.34 2.13 3hq2B1 THR 115 H -0.05 0.39 -0.25 -0.55 8.28 7.82 3hq2B1 THR 115 HA -0.03 0.07 0.47 -0.75 4.39 4.14 3hq2B1 THR 115 HB -0.05 0.06 0.16 -0.04 4.32 4.45 3hq2B1 THR 115 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.09 3hq2B1 ALA 116 H -0.17 0.64 -0.13 -0.55 8.40 8.19 3hq2B1 ALA 116 HA -0.11 -0.01 0.37 -0.75 4.34 3.83 3hq2B1 ALA 116 HB3 -0.62 0.04 0.14 -0.04 1.41 0.94 3hq2B1 TRP 117 H 0.07 0.87 -0.05 -0.55 7.97 8.32 3hq2B1 TRP 117 HA -0.29 -0.11 0.39 -0.75 4.62 3.86 3hq2B1 TRP 117 HB2 -0.54 -0.00 0.13 -0.04 3.23 2.77 3hq2B1 TRP 117 HB3 -0.27 0.14 0.21 -0.04 3.23 3.27 3hq2B1 TRP 117 HD1 -1.47 -0.10 0.00 -0.04 7.22 5.60 3hq2B1 TRP 117 HE1 -0.38 0.20 -0.01 -0.04 10.20 9.97 3hq2B1 TRP 117 HE3 -0.20 0.13 -0.01 -0.04 7.59 7.47 3hq2B1 TRP 117 HZ2 -0.20 0.26 -0.49 -0.04 7.44 6.97 3hq2B1 TRP 117 HZ3 -0.12 -0.00 -0.04 -0.04 7.13 6.92 3hq2B1 TRP 117 HH2 -0.12 0.03 -0.11 -0.04 7.19 6.95 3hq2B1 GLU 118 H 0.09 0.73 -0.08 -0.55 8.60 8.80 3hq2B1 GLU 118 HA -0.78 -0.04 0.32 -0.75 4.29 3.04 3hq2B1 GLU 118 HB2 -0.07 0.18 0.16 -0.04 2.09 2.33 3hq2B1 GLU 118 HB3 -0.14 -0.06 0.02 -0.04 1.99 1.77 3hq2B1 GLU 118 HG2 0.10 -0.11 0.07 -0.04 2.34 2.36 3hq2B1 GLU 118 HG3 0.24 0.19 0.10 -0.04 2.34 2.82 3hq2B1 GLU 119 H -0.18 0.43 -0.55 -0.55 8.60 7.75 3hq2B1 GLU 119 HA -0.16 0.04 0.53 -0.75 4.29 3.94 3hq2B1 GLU 119 HB2 -0.09 0.02 0.08 -0.04 2.09 2.06 3hq2B1 GLU 119 HB3 -0.09 0.18 0.17 -0.04 1.99 2.21 3hq2B1 GLU 119 HG2 -0.07 -0.05 -0.25 -0.04 2.34 1.93 3hq2B1 GLU 119 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 3hq2B1 ALA 120 H -0.21 0.62 0.12 -0.55 8.40 8.38 3hq2B1 ALA 120 HA -0.10 -0.04 0.43 -0.75 4.34 3.87 3hq2B1 ALA 120 HB3 -0.11 0.05 0.12 -0.04 1.41 1.42 3hq2B1 LYS 121 H -0.72 0.73 -0.10 -0.55 8.42 7.78 3hq2B1 LYS 121 HA -0.31 -0.12 0.34 -0.75 4.32 3.47 3hq2B1 LYS 121 HB2 -1.12 0.06 -0.01 -0.04 1.87 0.76 3hq2B1 LYS 121 HB3 -0.99 0.09 0.02 -0.04 1.79 0.86 3hq2B1 LYS 121 HG2 -0.29 -0.04 -0.30 -0.04 1.46 0.78 3hq2B1 LYS 121 HG3 -0.26 -0.02 -0.12 -0.04 1.46 1.03 3hq2B1 LYS 121 HD2 -0.39 0.11 -0.10 -0.04 1.69 1.26 3hq2B1 LYS 121 HD3 -0.54 -0.04 -0.10 -0.04 1.68 0.97 3hq2B1 LYS 121 HE2 0.08 0.03 -0.03 -0.04 2.99 3.02 3hq2B1 LYS 121 HE3 -0.09 -0.07 -0.08 -0.04 2.99 2.72 3hq2B1 GLY 122 H -0.35 0.47 -0.19 -0.55 8.43 7.82 3hq2B1 GLY 122 HA2 -0.16 0.00 0.36 -0.51 4.01 3.71 3hq2B1 GLY 122 HA3 -0.17 0.08 0.34 -0.51 4.01 3.75 3hq2B1 LYS 123 H -0.15 0.37 -0.45 -0.55 8.42 7.63 3hq2B1 LYS 123 HA -0.07 0.12 0.72 -0.75 4.32 4.34 3hq2B1 LYS 123 HB2 -0.08 0.08 0.07 -0.04 1.87 1.90 3hq2B1 LYS 123 HB3 -0.05 -0.09 -0.02 -0.04 1.79 1.59 3hq2B1 LYS 123 HG2 -0.05 -0.02 0.00 -0.04 1.46 1.36 3hq2B1 LYS 123 HG3 -0.07 0.05 -0.05 -0.04 1.46 1.34 3hq2B1 LYS 123 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.54 3hq2B1 LYS 123 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.52 3hq2B1 LYS 123 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.86 3hq2B1 LYS 123 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3hq2B1 SER 124 H -0.13 0.29 -0.23 -0.55 8.46 7.84 3hq2B1 SER 124 HA -0.09 -0.10 0.31 -0.75 4.49 3.85 3hq2B1 SER 124 HB2 -0.07 0.09 -0.08 -0.04 3.95 3.85 3hq2B1 SER 124 HB3 -0.05 0.37 0.34 -0.04 3.93 4.55 3hq2B1 ASP 125 H -0.07 0.84 0.05 -0.55 8.40 8.68 3hq2B1 ASP 125 HA 0.03 0.15 0.93 -0.75 4.63 4.98 3hq2B1 ASP 125 HB2 -0.02 0.17 -0.16 -0.04 2.71 2.66 3hq2B1 ASP 125 HB3 -0.03 0.04 0.16 -0.04 2.70 2.82 3hq2B1 PHE 126 H 0.18 0.24 0.07 -0.55 8.34 8.28 3hq2B1 PHE 126 HA 0.10 0.10 0.39 -0.75 4.62 4.46 3hq2B1 PHE 126 HB2 0.01 0.00 0.09 -0.04 3.15 3.21 3hq2B1 PHE 126 HB3 0.02 0.04 0.12 -0.04 3.06 3.20 3hq2B1 PHE 126 HD2 0.08 0.01 -0.07 -0.04 7.28 7.26 3hq2B1 PHE 126 HE2 0.15 0.04 -0.06 -0.04 7.38 7.47 3hq2B1 PHE 126 HZ 0.08 0.09 0.01 -0.04 7.32 7.46 3hq2B1 SER 127 H 0.11 0.14 -0.06 -0.55 8.46 8.11 3hq2B1 SER 127 HA -0.09 0.05 0.35 -0.75 4.49 4.04 3hq2B1 SER 127 HB2 0.01 0.07 0.05 -0.04 3.95 4.04 3hq2B1 SER 127 HB3 0.07 0.01 0.09 -0.04 3.93 4.06 3hq2B1 LEU 128 H 0.00 0.16 -0.56 -0.55 8.37 7.43 3hq2B1 LEU 128 HA 0.04 0.11 0.46 -0.75 4.35 4.21 3hq2B1 LEU 128 HB2 0.01 -0.05 0.04 -0.04 1.64 1.60 3hq2B1 LEU 128 HB3 0.02 0.06 0.06 -0.04 1.64 1.75 3hq2B1 LEU 128 HG 0.04 -0.01 0.03 -0.04 1.64 1.66 3hq2B1 LEU 128 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 3hq2B1 LEU 128 HD23 0.08 0.02 -0.05 -0.04 0.89 0.90 3hq2B1 PHE 129 H 0.06 0.24 -0.09 -0.55 8.34 8.00 3hq2B1 PHE 129 HA 0.08 0.12 0.57 -0.75 4.62 4.64 3hq2B1 PHE 129 HB2 0.01 0.02 0.05 -0.04 3.15 3.19 3hq2B1 PHE 129 HB3 -0.11 0.04 0.14 -0.04 3.06 3.08 3hq2B1 PHE 129 HD2 0.10 0.03 -0.02 -0.04 7.28 7.35 3hq2B1 PHE 129 HE2 0.25 0.04 -0.07 -0.04 7.38 7.56 3hq2B1 PHE 129 HZ 0.20 -0.03 -0.24 -0.04 7.32 7.21 3hq2B1 SER 130 H -0.44 0.67 0.07 -0.55 8.46 8.21 3hq2B1 SER 130 HA -0.59 -0.06 0.31 -0.75 4.49 3.40 3hq2B1 SER 130 HB2 -0.85 -0.00 -0.03 -0.04 3.95 3.02 3hq2B1 SER 130 HB3 -0.24 0.18 0.06 -0.04 3.93 3.88 3hq2B1 PRO 131 HA -0.14 0.01 0.41 -0.51 4.44 4.20 3hq2B1 PRO 131 HB2 -0.36 0.06 0.01 -0.04 2.28 1.94 3hq2B1 PRO 131 HB3 -0.20 0.01 0.06 -0.04 2.02 1.85 3hq2B1 PRO 131 HG2 -0.06 0.11 0.04 -0.04 2.03 2.08 3hq2B1 PRO 131 HG3 -0.09 -0.03 0.05 -0.04 2.03 1.92 3hq2B1 PRO 131 HD2 0.02 0.22 -0.72 -0.04 3.68 3.16 3hq2B1 PRO 131 HD3 -0.12 0.20 -0.14 -0.04 3.65 3.54 3hq2B1 TYR 132 H 0.07 0.42 -0.11 -0.55 8.29 8.12 3hq2B1 TYR 132 HA -0.06 0.05 0.57 -0.75 4.56 4.36 3hq2B1 TYR 132 HB2 -0.18 0.10 0.16 -0.04 3.06 3.10 3hq2B1 TYR 132 HB3 0.00 -0.01 0.09 -0.04 2.98 3.02 3hq2B1 TYR 132 HD2 -0.01 0.07 0.10 -0.04 7.15 7.27 3hq2B1 TYR 132 HE2 0.02 0.06 0.00 -0.04 6.85 6.89 3hq2B1 LEU 133 H -0.54 0.51 -0.10 -0.55 8.37 7.69 3hq2B1 LEU 133 HA -0.13 0.03 0.32 -0.75 4.35 3.82 3hq2B1 LEU 133 HB2 -1.00 0.00 -0.05 -0.04 1.64 0.56 3hq2B1 LEU 133 HB3 -0.30 0.12 0.07 -0.04 1.64 1.48 3hq2B1 LEU 133 HG -0.04 -0.03 -0.16 -0.04 1.64 1.37 3hq2B1 LEU 133 HD13 0.27 -0.01 -0.05 -0.04 0.93 1.11 3hq2B1 LEU 133 HD23 0.36 -0.00 -0.06 -0.04 0.89 1.14 3hq2B1 GLU 134 H -0.14 0.51 -0.32 -0.55 8.60 8.10 3hq2B1 GLU 134 HA -0.09 -0.03 0.42 -0.75 4.29 3.83 3hq2B1 GLU 134 HB2 -0.08 -0.04 0.11 -0.04 2.09 2.04 3hq2B1 GLU 134 HB3 -0.09 0.24 0.13 -0.04 1.99 2.23 3hq2B1 GLU 134 HG2 -0.07 0.05 -0.06 -0.04 2.34 2.22 3hq2B1 GLU 134 HG3 -0.07 -0.05 0.05 -0.04 2.34 2.22 3hq2B1 GLN 135 H -0.02 0.35 -0.18 -0.55 8.47 8.06 3hq2B1 GLN 135 HA 0.04 0.04 0.58 -0.75 4.36 4.27 3hq2B1 GLN 135 HB2 0.08 0.10 0.20 -0.04 2.15 2.49 3hq2B1 GLN 135 HB3 0.20 -0.02 0.03 -0.04 2.02 2.19 3hq2B1 GLN 135 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.33 3hq2B1 GLN 135 HG3 -0.06 0.25 0.16 -0.04 2.39 2.70 3hq2B1 GLN 135 HE21 -0.12 -0.02 -0.02 -0.04 6.97 6.77 3hq2B1 GLN 135 HE22 -0.19 0.07 -0.05 -0.04 7.69 7.48 3hq2B1 LEU 136 H 0.11 0.76 0.06 -0.55 8.37 8.75 3hq2B1 LEU 136 HA 0.32 0.03 0.37 -0.75 4.35 4.32 3hq2B1 LEU 136 HB2 0.24 0.03 0.11 -0.04 1.64 1.98 3hq2B1 LEU 136 HB3 0.51 -0.01 -0.01 -0.04 1.64 2.09 3hq2B1 LEU 136 HG 0.17 0.03 -0.00 -0.04 1.64 1.80 3hq2B1 LEU 136 HD13 0.26 0.06 -0.11 -0.04 0.93 1.09 3hq2B1 LEU 136 HD23 0.10 -0.00 -0.08 -0.04 0.89 0.87 3hq2B1 ILE 137 H 0.01 0.43 -0.40 -0.55 8.25 7.73 3hq2B1 ILE 137 HA -0.25 0.03 0.48 -0.75 4.18 3.69 3hq2B1 ILE 137 HB -0.19 0.07 0.15 -0.04 1.89 1.89 3hq2B1 ILE 137 HG12 -0.78 -0.06 -0.03 -0.04 1.49 0.58 3hq2B1 ILE 137 HG13 -0.17 0.18 0.05 -0.04 1.21 1.24 3hq2B1 ILE 137 HG23 -0.44 -0.01 -0.14 -0.04 0.93 0.30 3hq2B1 ILE 137 HD13 -0.36 -0.03 -0.06 -0.04 0.88 0.39 3hq2B1 GLU 138 H -0.07 0.58 0.04 -0.55 8.60 8.61 3hq2B1 GLU 138 HA -0.13 -0.04 0.41 -0.75 4.29 3.78 3hq2B1 GLU 138 HB2 -0.09 0.06 0.24 -0.04 2.09 2.26 3hq2B1 GLU 138 HB3 -0.06 0.04 0.28 -0.04 1.99 2.21 3hq2B1 GLU 138 HG2 -0.24 0.01 -0.10 -0.04 2.34 1.97 3hq2B1 GLU 138 HG3 -0.16 -0.04 0.09 -0.04 2.34 2.19 3hq2B1 PHE 139 H 0.10 0.69 -0.38 -0.55 8.34 8.19 3hq2B1 PHE 139 HA -0.41 -0.01 0.43 -0.75 4.62 3.88 3hq2B1 PHE 139 HB2 -0.14 0.18 0.13 -0.04 3.15 3.27 3hq2B1 PHE 139 HB3 -0.98 -0.00 -0.06 -0.04 3.06 1.97 3hq2B1 PHE 139 HD2 -0.42 0.07 -0.05 -0.04 7.28 6.83 3hq2B1 PHE 139 HE2 0.06 0.01 -0.02 -0.04 7.38 7.38 3hq2B1 PHE 139 HZ 0.04 -0.04 -0.07 -0.04 7.32 7.22 3hq2B1 ASN 140 H -0.07 0.44 0.00 -0.55 8.53 8.36 3hq2B1 ASN 140 HA -0.18 0.01 0.50 -0.75 4.76 4.34 3hq2B1 ASN 140 HB2 0.08 0.09 0.27 -0.04 2.88 3.28 3hq2B1 ASN 140 HB3 0.06 -0.08 0.02 -0.04 2.79 2.74 3hq2B1 ASN 140 HD21 0.55 -0.02 0.11 -0.04 7.03 7.63 3hq2B1 ASN 140 HD22 0.24 0.75 0.30 -0.04 7.74 8.99 3hq2B1 LYS 141 H -0.03 0.67 -0.11 -0.55 8.42 8.39 3hq2B1 LYS 141 HA 0.13 0.02 0.43 -0.75 4.32 4.14 3hq2B1 LYS 141 HB2 -0.10 0.13 0.13 -0.04 1.87 2.00 3hq2B1 LYS 141 HB3 -0.05 -0.02 -0.00 -0.04 1.79 1.68 3hq2B1 LYS 141 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 3hq2B1 LYS 141 HG3 -0.04 0.02 -0.05 -0.04 1.46 1.36 3hq2B1 LYS 141 HD2 -0.13 -0.04 -0.07 -0.04 1.69 1.40 3hq2B1 LYS 141 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.55 3hq2B1 LYS 141 HE2 -0.15 -0.00 0.08 -0.04 2.99 2.87 3hq2B1 LYS 141 HE3 -0.31 0.01 0.03 -0.04 2.99 2.69 3hq2B1 ARG 142 H -0.24 0.44 -0.18 -0.55 8.46 7.92 3hq2B1 ARG 142 HA -0.34 -0.01 0.44 -0.75 4.34 3.67 3hq2B1 ARG 142 HB2 -0.34 0.05 0.21 -0.04 1.90 1.77 3hq2B1 ARG 142 HB3 -0.48 0.25 0.26 -0.04 1.80 1.79 3hq2B1 ARG 142 HG2 -0.56 0.00 -0.06 -0.04 1.67 1.01 3hq2B1 ARG 142 HG3 -0.52 -0.05 0.10 -0.04 1.67 1.16 3hq2B1 ARG 142 HD2 -0.06 -0.04 0.03 -0.04 3.22 3.11 3hq2B1 ARG 142 HD3 -0.25 -0.01 0.04 -0.04 3.22 2.96 3hq2B1 PHE 143 H -0.32 0.54 -0.03 -0.55 8.34 7.97 3hq2B1 PHE 143 HA -0.61 0.01 0.42 -0.75 4.62 3.69 3hq2B1 PHE 143 HB2 -0.29 0.06 0.19 -0.04 3.15 3.07 3hq2B1 PHE 143 HB3 -1.56 -0.01 -0.02 -0.04 3.06 1.43 3hq2B1 PHE 143 HD2 -0.17 -0.02 -0.05 -0.04 7.28 7.01 3hq2B1 PHE 143 HE2 -0.37 -0.04 -0.06 -0.04 7.38 6.87 3hq2B1 PHE 143 HZ 0.04 -0.04 -0.15 -0.04 7.32 7.13 3hq2B1 ILE 144 H 0.03 0.65 -0.16 -0.55 8.25 8.21 3hq2B1 ILE 144 HA 0.43 -0.03 0.36 -0.75 4.18 4.19 3hq2B1 ILE 144 HB 0.08 0.25 0.20 -0.04 1.89 2.38 3hq2B1 ILE 144 HG12 0.18 -0.13 0.04 -0.04 1.49 1.54 3hq2B1 ILE 144 HG13 0.13 0.33 0.11 -0.04 1.21 1.74 3hq2B1 ILE 144 HG23 0.12 -0.05 -0.03 -0.04 0.93 0.93 3hq2B1 ILE 144 HD13 -0.00 -0.04 -0.06 -0.04 0.88 0.74 3hq2B1 THR 145 H -0.11 0.36 -0.42 -0.55 8.28 7.56 3hq2B1 THR 145 HA 0.10 -0.04 0.47 -0.75 4.39 4.17 3hq2B1 THR 145 HB -0.32 0.31 0.29 -0.04 4.32 4.55 3hq2B1 THR 145 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 3hq2B1 TYR 146 H -0.35 0.37 0.07 -0.55 8.29 7.83 3hq2B1 TYR 146 HA -0.05 -0.04 0.42 -0.75 4.56 4.14 3hq2B1 TYR 146 HB2 -0.51 0.02 0.19 -0.04 3.06 2.72 3hq2B1 TYR 146 HB3 -0.25 0.31 0.08 -0.04 2.98 3.07 3hq2B1 TYR 146 HD2 -0.10 -0.03 0.04 -0.04 7.15 7.01 3hq2B1 TYR 146 HE2 0.04 -0.08 0.02 -0.04 6.85 6.78 3hq2B1 TRP 147 H 0.06 0.49 -0.11 -0.55 7.97 7.86 3hq2B1 TRP 147 HA 0.06 0.06 0.56 -0.75 4.62 4.56 3hq2B1 TRP 147 HB2 0.10 -0.01 0.12 -0.04 3.23 3.39 3hq2B1 TRP 147 HB3 0.06 -0.05 0.04 -0.04 3.23 3.23 3hq2B1 TRP 147 HD1 0.01 0.09 0.05 -0.04 7.22 7.32 3hq2B1 TRP 147 HE1 -0.05 0.02 -0.14 -0.04 10.20 9.99 3hq2B1 TRP 147 HE3 0.09 -0.03 -0.23 -0.04 7.59 7.38 3hq2B1 TRP 147 HZ2 -0.10 -0.03 -0.05 -0.04 7.44 7.21 3hq2B1 TRP 147 HZ3 0.14 -0.07 -0.13 -0.04 7.13 7.02 3hq2B1 TRP 147 HH2 0.14 -0.04 -0.03 -0.04 7.19 7.22 3hq2B1 GLY 148 H 0.32 0.40 -0.11 -0.55 8.43 8.49 3hq2B1 GLY 148 HA2 0.12 0.02 0.40 -0.51 4.01 4.03 3hq2B1 GLY 148 HA3 0.10 0.10 0.64 -0.51 4.01 4.34 3hq2B1 TYR 149 H -0.26 0.28 0.21 -0.55 8.29 7.97 3hq2B1 TYR 149 HA 0.08 0.13 0.49 -0.75 4.56 4.50 3hq2B1 TYR 149 HB2 0.09 -0.28 0.01 -0.04 3.06 2.83 3hq2B1 TYR 149 HB3 0.11 0.15 -0.11 -0.04 2.98 3.09 3hq2B1 TYR 149 HD2 0.08 0.01 -0.49 -0.04 7.15 6.71 3hq2B1 TYR 149 HE2 0.02 0.11 -0.11 -0.04 6.85 6.83 3hq2B1 GLN 150 H 0.25 -0.04 0.11 -0.55 8.47 8.23 3hq2B1 GLN 150 HA 0.03 0.32 1.04 -0.75 4.36 5.00 3hq2B1 GLN 150 HB2 0.10 -0.11 0.07 -0.04 2.15 2.17 3hq2B1 GLN 150 HB3 0.06 0.03 0.05 -0.04 2.02 2.12 3hq2B1 GLN 150 HG2 0.07 -0.04 -0.18 -0.04 2.40 2.21 3hq2B1 GLN 150 HG3 0.05 0.00 -0.04 -0.04 2.39 2.36 3hq2B1 GLN 150 HE21 0.00 0.03 -0.07 -0.04 6.97 6.89 3hq2B1 GLN 150 HE22 0.03 -0.03 -0.32 -0.04 7.69 7.34 3hq2B1 GLU 151 H 0.26 -0.07 0.04 -0.55 8.60 8.29 3hq2B1 GLU 151 HA 0.16 0.33 0.99 -0.75 4.29 5.01 3hq2B1 GLU 151 HB2 0.17 -0.29 0.28 -0.04 2.09 2.21 3hq2B1 GLU 151 HB3 0.14 0.05 0.12 -0.04 1.99 2.26 3hq2B1 GLU 151 HG2 0.09 0.16 -0.08 -0.04 2.34 2.47 3hq2B1 GLU 151 HG3 0.11 -0.06 -0.22 -0.04 2.34 2.13 3hq2B1 HIS 152 H 0.23 -0.03 0.23 -0.55 8.41 8.30 3hq2B1 HIS 152 HA 0.04 0.36 0.76 -0.75 4.63 5.03 3hq2B1 HIS 152 HB2 0.10 0.00 0.16 -0.04 3.26 3.49 3hq2B1 HIS 152 HB3 0.12 -0.22 0.18 -0.04 3.20 3.24 3hq2B1 HIS 152 HD2 0.07 0.01 0.03 -0.04 6.97 7.03 3hq2B1 HIS 152 HE1 0.03 0.22 0.00 -0.04 7.75 7.96 3hq2B1 PRO 153 HA -1.43 0.11 0.41 -0.51 4.44 3.02 3hq2B1 PRO 153 HB2 -0.22 0.12 0.06 -0.04 2.28 2.19 3hq2B1 PRO 153 HB3 -0.84 0.08 0.11 -0.04 2.02 1.33 3hq2B1 PRO 153 HG2 -0.17 0.04 0.05 -0.04 2.03 1.90 3hq2B1 PRO 153 HG3 -0.24 0.12 0.16 -0.04 2.03 2.02 3hq2B1 PRO 153 HD2 -1.10 0.04 0.29 -0.04 3.68 2.87 3hq2B1 PRO 153 HD3 -0.43 0.26 0.22 -0.04 3.65 3.65 3hq2B1 TYR 154 H 0.60 0.08 -0.39 -0.55 8.29 8.03 3hq2B1 TYR 154 HA 0.02 0.18 0.46 -0.75 4.56 4.47 3hq2B1 TYR 154 HB2 0.27 0.14 0.01 -0.04 3.06 3.44 3hq2B1 TYR 154 HB3 0.12 -0.09 0.00 -0.04 2.98 2.98 3hq2B1 TYR 154 HD2 0.03 0.00 -0.10 -0.04 7.15 7.05 3hq2B1 TYR 154 HE2 0.36 -0.03 -0.10 -0.04 6.85 7.04 3hq2B1 ASP 155 H 0.15 0.46 -0.23 -0.55 8.40 8.22 3hq2B1 ASP 155 HA -0.01 0.02 0.49 -0.75 4.63 4.38 3hq2B1 ASP 155 HB2 0.12 0.17 0.17 -0.04 2.71 3.13 3hq2B1 ASP 155 HB3 0.08 0.08 0.12 -0.04 2.70 2.93 3hq2B1 ALA 156 H 0.03 0.27 -0.38 -0.55 8.40 7.78 3hq2B1 ALA 156 HA 0.06 0.10 0.39 -0.75 4.34 4.13 3hq2B1 ALA 156 HB3 0.26 0.07 0.09 -0.04 1.41 1.78 3hq2B1 LEU 157 H -0.09 0.19 -0.40 -0.55 8.37 7.52 3hq2B1 LEU 157 HA -0.03 0.19 0.61 -0.75 4.35 4.37 3hq2B1 LEU 157 HB2 -0.31 0.00 0.00 -0.04 1.64 1.30 3hq2B1 LEU 157 HB3 0.05 0.14 -0.12 -0.04 1.64 1.67 3hq2B1 LEU 157 HG -0.15 0.03 -0.01 -0.04 1.64 1.46 3hq2B1 LEU 157 HD13 -0.76 -0.03 -0.10 -0.04 0.93 -0.00 3hq2B1 LEU 157 HD23 0.29 0.04 -0.09 -0.04 0.89 1.09 3hq2B1 LEU 158 H -0.23 0.35 0.00 -0.55 8.37 7.94 3hq2B1 LEU 158 HA 0.01 0.11 0.49 -0.75 4.35 4.21 3hq2B1 LEU 158 HB2 -0.08 0.03 0.25 -0.04 1.64 1.81 3hq2B1 LEU 158 HB3 0.00 0.05 0.01 -0.04 1.64 1.66 3hq2B1 LEU 158 HG -0.78 0.09 -0.04 -0.04 1.64 0.87 3hq2B1 LEU 158 HD13 0.16 -0.06 -0.26 -0.04 0.93 0.74 3hq2B1 LEU 158 HD23 0.16 0.01 -0.05 -0.04 0.89 0.98 3hq2B1 ASP 159 H -0.07 0.64 -0.22 -0.55 8.40 8.21 3hq2B1 ASP 159 HA -0.03 -0.06 0.20 -0.75 4.63 3.98 3hq2B1 ASP 159 HB2 -0.04 0.02 0.09 -0.04 2.71 2.73 3hq2B1 ASP 159 HB3 -0.15 0.22 -0.01 -0.04 2.70 2.72 3hq2B1 LEU 160 H -0.15 0.31 -0.75 -0.55 8.37 7.24 3hq2B1 LEU 160 HA -0.38 0.09 0.43 -0.75 4.35 3.73 3hq2B1 LEU 160 HB2 -0.38 0.24 0.07 -0.04 1.64 1.53 3hq2B1 LEU 160 HB3 -0.70 -0.07 0.09 -0.04 1.64 0.93 3hq2B1 LEU 160 HG -0.51 0.18 0.13 -0.04 1.64 1.40 3hq2B1 LEU 160 HD13 -0.12 -0.02 0.05 -0.04 0.93 0.80 3hq2B1 LEU 160 HD23 -0.88 -0.01 -0.01 -0.04 0.89 -0.06 3hq2B1 PHE 161 H 0.05 0.30 -0.37 -0.55 8.34 7.78 3hq2B1 PHE 161 HA -0.05 0.21 0.98 -0.75 4.62 5.01 3hq2B1 PHE 161 HB2 -0.06 0.11 0.05 -0.04 3.15 3.21 3hq2B1 PHE 161 HB3 -0.16 -0.24 0.09 -0.04 3.06 2.70 3hq2B1 PHE 161 HD2 -0.05 0.05 -0.10 -0.04 7.28 7.14 3hq2B1 PHE 161 HE2 0.18 0.18 -0.10 -0.04 7.38 7.59 3hq2B1 PHE 161 HZ 0.18 -0.02 -0.13 -0.04 7.32 7.31 3hq2B1 GLU 162 H 0.10 0.51 0.08 -0.55 8.60 8.74 3hq2B1 GLU 162 HA 0.07 0.16 0.88 -0.75 4.29 4.65 3hq2B1 GLU 162 HB2 0.09 0.08 0.14 -0.04 2.09 2.35 3hq2B1 GLU 162 HB3 0.08 -0.08 0.09 -0.04 1.99 2.04 3hq2B1 GLU 162 HG2 0.10 -0.03 -0.24 -0.04 2.34 2.13 3hq2B1 GLU 162 HG3 0.11 -0.05 -0.05 -0.04 2.34 2.30 3hq2B1 PRO 163 HA -0.01 0.03 0.50 -0.51 4.44 4.44 3hq2B1 PRO 163 HB2 0.01 -0.06 0.16 -0.04 2.28 2.35 3hq2B1 PRO 163 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 3hq2B1 PRO 163 HG2 -0.02 0.07 0.07 -0.04 2.03 2.11 3hq2B1 PRO 163 HG3 -0.05 0.27 0.07 -0.04 2.03 2.28 3hq2B1 PRO 163 HD2 0.02 0.06 0.14 -0.04 3.68 3.85 3hq2B1 PRO 163 HD3 -0.00 0.15 -0.36 -0.04 3.65 3.39 3hq2B1 GLY 164 H 0.01 0.16 0.17 -0.55 8.43 8.23 3hq2B1 GLY 164 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 3hq2B1 GLY 164 HA3 0.03 0.18 0.87 -0.51 4.01 4.58 3hq2B1 VAL 165 H 0.03 0.65 -0.10 -0.55 8.24 8.26 3hq2B1 VAL 165 HA 0.01 -0.03 0.49 -0.75 4.13 3.84 3hq2B1 VAL 165 HB 0.04 0.13 0.13 -0.04 2.12 2.38 3hq2B1 VAL 165 HG13 0.00 -0.04 -0.17 -0.04 0.97 0.72 3hq2B1 VAL 165 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 3hq2B1 THR 166 H 0.02 0.09 0.27 -0.55 8.28 8.10 3hq2B1 THR 166 HA 0.07 0.28 0.96 -0.75 4.39 4.95 3hq2B1 THR 166 HB 0.09 -0.12 0.22 -0.04 4.32 4.47 3hq2B1 THR 166 HG23 0.05 0.15 -0.09 -0.04 1.22 1.28 3hq2B1 VAL 167 H 0.15 0.16 0.20 -0.55 8.24 8.21 3hq2B1 VAL 167 HA 0.29 0.13 0.41 -0.75 4.13 4.20 3hq2B1 VAL 167 HB 0.14 -0.03 0.15 -0.04 2.12 2.34 3hq2B1 VAL 167 HG13 -0.02 0.04 -0.03 -0.04 0.97 0.92 3hq2B1 VAL 167 HG23 0.15 0.02 0.04 -0.04 0.95 1.11 3hq2B1 LYS 168 H 0.10 0.05 -0.09 -0.55 8.42 7.93 3hq2B1 LYS 168 HA 0.07 0.14 0.43 -0.75 4.32 4.21 3hq2B1 LYS 168 HB2 0.08 0.01 0.11 -0.04 1.87 2.03 3hq2B1 LYS 168 HB3 0.05 -0.02 0.09 -0.04 1.79 1.87 3hq2B1 LYS 168 HG2 0.03 0.03 -0.12 -0.04 1.46 1.37 3hq2B1 LYS 168 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 3hq2B1 LYS 168 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 3hq2B1 LYS 168 HD3 0.04 0.05 -0.00 -0.04 1.68 1.73 3hq2B1 LYS 168 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 3hq2B1 LYS 168 HE3 0.08 -0.10 0.03 -0.04 2.99 2.96 3hq2B1 VAL 169 H 0.02 0.01 -0.19 -0.55 8.24 7.53 3hq2B1 VAL 169 HA -0.03 0.11 0.37 -0.75 4.13 3.83 3hq2B1 VAL 169 HB -0.03 -0.10 0.17 -0.04 2.12 2.11 3hq2B1 VAL 169 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.80 3hq2B1 VAL 169 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 3hq2B1 LEU 170 H -0.07 0.45 -0.19 -0.55 8.37 8.00 3hq2B1 LEU 170 HA -0.56 0.05 0.49 -0.75 4.35 3.58 3hq2B1 LEU 170 HB2 -0.15 0.06 0.10 -0.04 1.64 1.61 3hq2B1 LEU 170 HB3 -1.02 -0.02 -0.04 -0.04 1.64 0.52 3hq2B1 LEU 170 HG -0.12 0.07 -0.05 -0.04 1.64 1.50 3hq2B1 LEU 170 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 3hq2B1 LEU 170 HD23 -0.50 -0.01 -0.06 -0.04 0.89 0.28 3hq2B1 ASP 171 H 0.02 0.56 -0.07 -0.55 8.40 8.36 3hq2B1 ASP 171 HA 0.18 0.02 0.35 -0.75 4.63 4.43 3hq2B1 ASP 171 HB2 0.07 0.10 0.19 -0.04 2.71 3.02 3hq2B1 ASP 171 HB3 0.09 0.00 -0.02 -0.04 2.70 2.73 3hq2B1 GLN 172 H -0.02 0.40 -0.16 -0.55 8.47 8.15 3hq2B1 GLN 172 HA 0.01 0.06 0.45 -0.75 4.36 4.13 3hq2B1 GLN 172 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 3hq2B1 GLN 172 HB3 -0.03 0.12 0.10 -0.04 2.02 2.16 3hq2B1 GLN 172 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 3hq2B1 GLN 172 HG3 -0.03 -0.00 -0.31 -0.04 2.39 2.00 3hq2B1 GLN 172 HE21 -0.00 0.02 0.04 -0.04 6.97 6.99 3hq2B1 GLN 172 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.60 3hq2B1 LEU 173 H -0.17 0.28 -0.44 -0.55 8.37 7.49 3hq2B1 LEU 173 HA -0.06 0.08 0.69 -0.75 4.35 4.31 3hq2B1 LEU 173 HB2 -0.16 0.03 0.07 -0.04 1.64 1.54 3hq2B1 LEU 173 HB3 -0.39 0.11 0.20 -0.04 1.64 1.52 3hq2B1 LEU 173 HG -0.12 -0.03 -0.17 -0.04 1.64 1.27 3hq2B1 LEU 173 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 3hq2B1 LEU 173 HD23 -0.46 -0.01 -0.07 -0.04 0.89 0.31 3hq2B1 PHE 174 H -0.14 0.71 0.08 -0.55 8.34 8.44 3hq2B1 PHE 174 HA -0.04 0.02 0.49 -0.75 4.62 4.33 3hq2B1 PHE 174 HB2 -0.04 0.12 0.09 -0.04 3.15 3.28 3hq2B1 PHE 174 HB3 -0.04 -0.02 0.05 -0.04 3.06 3.02 3hq2B1 PHE 174 HD2 -0.38 0.01 -0.11 -0.04 7.28 6.76 3hq2B1 PHE 174 HE2 -0.51 -0.03 -0.07 -0.04 7.38 6.72 3hq2B1 PHE 174 HZ -0.08 -0.04 0.01 -0.04 7.32 7.16 3hq2B1 ALA 175 H 0.08 0.26 -0.43 -0.55 8.40 7.77 3hq2B1 ALA 175 HA 0.09 0.06 0.42 -0.75 4.34 4.16 3hq2B1 ALA 175 HB3 0.05 0.09 0.09 -0.04 1.41 1.60 3hq2B1 GLU 176 H 0.03 0.30 -0.18 -0.55 8.60 8.21 3hq2B1 GLU 176 HA 0.02 0.05 0.28 -0.75 4.29 3.88 3hq2B1 GLU 176 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 3hq2B1 GLU 176 HB3 0.00 -0.02 0.02 -0.04 1.99 1.96 3hq2B1 GLU 176 HG2 0.01 -0.03 0.08 -0.04 2.34 2.36 3hq2B1 GLU 176 HG3 -0.00 0.27 0.27 -0.04 2.34 2.84 3hq2B1 LEU 177 H 0.08 0.30 -0.43 -0.55 8.37 7.77 3hq2B1 LEU 177 HA 0.03 0.03 0.38 -0.75 4.35 4.04 3hq2B1 LEU 177 HB2 0.13 0.04 0.12 -0.04 1.64 1.89 3hq2B1 LEU 177 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.56 3hq2B1 LEU 177 HG 0.10 0.06 0.01 -0.04 1.64 1.76 3hq2B1 LEU 177 HD13 0.23 -0.02 -0.06 -0.04 0.93 1.04 3hq2B1 LEU 177 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 3hq2B1 LYS 178 H 0.06 0.56 -0.17 -0.55 8.42 8.31 3hq2B1 LYS 178 HA 0.03 -0.04 0.45 -0.75 4.32 4.00 3hq2B1 LYS 178 HB2 0.07 0.10 0.26 -0.04 1.87 2.25 3hq2B1 LYS 178 HB3 0.08 -0.02 0.05 -0.04 1.79 1.86 3hq2B1 LYS 178 HG2 0.08 -0.09 0.07 -0.04 1.46 1.48 3hq2B1 LYS 178 HG3 0.08 0.51 0.21 -0.04 1.46 2.22 3hq2B1 LYS 178 HD2 0.13 -0.02 0.03 -0.04 1.69 1.78 3hq2B1 LYS 178 HD3 0.24 0.01 0.00 -0.04 1.68 1.89 3hq2B1 LYS 178 HE2 0.17 -0.03 -0.04 -0.04 2.99 3.05 3hq2B1 LYS 178 HE3 0.14 -0.04 -0.10 -0.04 2.99 2.95 3hq2B1 GLU 179 H 0.03 0.61 -0.01 -0.55 8.60 8.69 3hq2B1 GLU 179 HA 0.01 -0.02 0.30 -0.75 4.29 3.83 3hq2B1 GLU 179 HB2 0.01 0.07 0.08 -0.04 2.09 2.21 3hq2B1 GLU 179 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 3hq2B1 GLU 179 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 3hq2B1 GLU 179 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 3hq2B1 ALA 180 H 0.01 0.24 -0.67 -0.55 8.40 7.43 3hq2B1 ALA 180 HA -0.01 0.14 0.92 -0.75 4.34 4.64 3hq2B1 ALA 180 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.39 3hq2B1 ILE 181 H -0.00 0.80 0.25 -0.55 8.25 8.74 3hq2B1 ILE 181 HA -0.03 0.07 0.58 -0.75 4.18 4.05 3hq2B1 ILE 181 HB -0.03 -0.07 0.17 -0.04 1.89 1.92 3hq2B1 ILE 181 HG12 -0.00 0.38 0.24 -0.04 1.49 2.07 3hq2B1 ILE 181 HG13 -0.01 -0.15 -0.01 -0.04 1.21 1.00 3hq2B1 ILE 181 HG23 -0.05 -0.03 -0.04 -0.04 0.93 0.76 3hq2B1 ILE 181 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 3hq2B1 ILE 182 H -0.01 0.36 0.21 -0.55 8.25 8.26 3hq2B1 ILE 182 HA -0.04 0.03 0.36 -0.75 4.18 3.78 3hq2B1 ILE 182 HB -0.01 0.11 0.07 -0.04 1.89 2.01 3hq2B1 ILE 182 HG12 0.01 0.08 0.11 -0.04 1.49 1.66 3hq2B1 ILE 182 HG13 0.02 -0.06 0.20 -0.04 1.21 1.33 3hq2B1 ILE 182 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.73 3hq2B1 ILE 182 HD13 0.09 -0.02 0.02 -0.04 0.88 0.94 3hq2B1 PRO 183 HA -0.03 0.04 0.47 -0.51 4.44 4.41 3hq2B1 PRO 183 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.22 3hq2B1 PRO 183 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 3hq2B1 PRO 183 HG2 -0.02 0.10 -0.07 -0.04 2.03 1.99 3hq2B1 PRO 183 HG3 -0.01 0.29 0.04 -0.04 2.03 2.30 3hq2B1 PRO 183 HD2 -0.02 0.05 -0.65 -0.04 3.68 3.02 3hq2B1 PRO 183 HD3 -0.01 0.08 -0.06 -0.04 3.65 3.62 3hq2B1 LEU 184 H -0.03 0.33 -0.38 -0.55 8.37 7.74 3hq2B1 LEU 184 HA -0.03 -0.01 0.43 -0.75 4.35 3.99 3hq2B1 LEU 184 HB2 -0.02 0.38 0.29 -0.04 1.64 2.25 3hq2B1 LEU 184 HB3 -0.04 0.07 0.17 -0.04 1.64 1.80 3hq2B1 LEU 184 HG 0.00 -0.05 0.01 -0.04 1.64 1.56 3hq2B1 LEU 184 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.78 3hq2B1 LEU 184 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 3hq2B1 VAL 185 H -0.07 0.64 -0.11 -0.55 8.24 8.15 3hq2B1 VAL 185 HA -0.15 0.01 0.38 -0.75 4.13 3.62 3hq2B1 VAL 185 HB -0.09 0.12 0.02 -0.04 2.12 2.14 3hq2B1 VAL 185 HG13 -0.13 -0.02 -0.06 -0.04 0.97 0.72 3hq2B1 VAL 185 HG23 -0.10 0.09 -0.17 -0.04 0.95 0.73 3hq2B1 LYS 186 H -0.07 0.37 -0.34 -0.55 8.42 7.83 3hq2B1 LYS 186 HA -0.07 0.04 0.47 -0.75 4.32 4.01 3hq2B1 LYS 186 HB2 -0.05 0.18 0.21 -0.04 1.87 2.17 3hq2B1 LYS 186 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.65 3hq2B1 LYS 186 HG2 -0.05 0.31 0.07 -0.04 1.46 1.74 3hq2B1 LYS 186 HG3 -0.04 -0.09 -0.00 -0.04 1.46 1.29 3hq2B1 LYS 186 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.56 3hq2B1 LYS 186 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.58 3hq2B1 LYS 186 HE2 -0.06 0.04 -0.07 -0.04 2.99 2.86 3hq2B1 LYS 186 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.80 3hq2B1 GLN 187 H -0.06 0.51 -0.06 -0.55 8.47 8.31 3hq2B1 GLN 187 HA -0.04 0.01 0.40 -0.75 4.36 3.98 3hq2B1 GLN 187 HB2 -0.04 0.19 0.17 -0.04 2.15 2.43 3hq2B1 GLN 187 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.94 3hq2B1 GLN 187 HG2 -0.02 -0.06 0.06 -0.04 2.40 2.34 3hq2B1 GLN 187 HG3 -0.03 0.16 0.12 -0.04 2.39 2.61 3hq2B1 GLN 187 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.81 3hq2B1 GLN 187 HE22 -0.02 0.04 -0.21 -0.04 7.69 7.46 3hq2B1 VAL 188 H -0.15 0.37 -0.29 -0.55 8.24 7.62 3hq2B1 VAL 188 HA -0.41 -0.02 0.36 -0.75 4.13 3.31 3hq2B1 VAL 188 HB -0.30 0.09 0.09 -0.04 2.12 1.95 3hq2B1 VAL 188 HG13 -1.16 -0.03 -0.05 -0.04 0.97 -0.31 3hq2B1 VAL 188 HG23 -0.25 0.06 0.07 -0.04 0.95 0.79 3hq2B1 THR 189 H -0.15 0.30 -0.42 -0.55 8.28 7.46 3hq2B1 THR 189 HA -0.11 0.04 0.53 -0.75 4.39 4.09 3hq2B1 THR 189 HB -0.08 0.12 0.24 -0.04 4.32 4.56 3hq2B1 THR 189 HG23 -0.05 -0.04 -0.07 -0.04 1.22 1.02 3hq2B1 ALA 190 H -0.06 0.55 -0.08 -0.55 8.40 8.26 3hq2B1 ALA 190 HA -0.02 0.04 0.61 -0.75 4.34 4.22 3hq2B1 ALA 190 HB3 -0.02 -0.04 0.15 -0.04 1.41 1.45 3hq2B1 SER 191 H 0.00 0.57 -0.14 -0.55 8.46 8.34 3hq2B1 SER 191 HA 0.03 0.03 0.60 -0.75 4.49 4.39 3hq2B1 SER 191 HB2 0.09 -0.14 0.05 -0.04 3.95 3.90 3hq2B1 SER 191 HB3 0.05 0.23 -0.26 -0.04 3.93 3.91 3hq2B1 GLY 192 H 0.04 0.18 0.12 -0.55 8.43 8.22 3hq2B1 GLY 192 HA2 0.04 0.19 0.78 -0.51 4.01 4.51 3hq2B1 GLY 192 HA3 0.03 0.00 0.38 -0.51 4.01 3.91 3hq2B1 ASN 193 H 0.10 0.07 -0.47 -0.55 8.53 7.68 3hq2B1 ASN 193 HA 0.02 0.09 0.48 -0.75 4.76 4.61 3hq2B1 ASN 193 HB2 0.20 0.02 -0.02 -0.04 2.88 3.03 3hq2B1 ASN 193 HB3 -0.02 0.13 0.19 -0.04 2.79 3.05 3hq2B1 ASN 193 HD21 0.03 -0.06 -0.03 -0.04 7.03 6.93 3hq2B1 ASN 193 HD22 0.01 0.02 -0.03 -0.04 7.74 7.71 3hq2B1 LYS 194 H 0.08 0.02 -0.67 -0.55 8.42 7.29 3hq2B1 LYS 194 HA 0.15 0.11 0.38 -0.75 4.32 4.21 3hq2B1 LYS 194 HB2 0.05 -0.06 0.07 -0.04 1.87 1.89 3hq2B1 LYS 194 HB3 0.05 -0.02 -0.05 -0.04 1.79 1.74 3hq2B1 LYS 194 HG2 0.05 -0.07 0.06 -0.04 1.46 1.45 3hq2B1 LYS 194 HG3 0.10 0.04 0.05 -0.04 1.46 1.61 3hq2B1 LYS 194 HD2 0.20 -0.10 -0.04 -0.04 1.69 1.71 3hq2B1 LYS 194 HD3 0.07 0.11 0.16 -0.04 1.68 1.99 3hq2B1 LYS 194 HE2 0.01 -0.12 0.15 -0.04 2.99 2.99 3hq2B1 LYS 194 HE3 0.02 -0.02 0.10 -0.04 2.99 3.05 3hq2B1 PRO 195 HA 0.00 -0.01 0.50 -0.51 4.44 4.42 3hq2B1 PRO 195 HB2 -0.02 0.04 -0.15 -0.04 2.28 2.11 3hq2B1 PRO 195 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.93 3hq2B1 PRO 195 HG2 -0.19 0.06 0.05 -0.04 2.03 1.90 3hq2B1 PRO 195 HG3 -0.19 0.18 0.13 -0.04 2.03 2.11 3hq2B1 PRO 195 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 3hq2B1 PRO 195 HD3 -0.06 0.17 0.27 -0.04 3.65 3.99 3hq2B1 ASP 196 H 0.06 0.07 0.15 -0.55 8.40 8.14 3hq2B1 ASP 196 HA 0.06 0.03 0.44 -0.75 4.63 4.41 3hq2B1 ASP 196 HB2 0.08 0.06 0.16 -0.04 2.71 2.97 3hq2B1 ASP 196 HB3 0.18 -0.00 0.15 -0.04 2.70 2.99 3hq2B1 THR 197 H 0.01 0.11 0.22 -0.55 8.28 8.07 3hq2B1 THR 197 HA -0.34 0.22 0.89 -0.75 4.39 4.40 3hq2B1 THR 197 HB -0.17 -0.04 0.16 -0.04 4.32 4.24 3hq2B1 THR 197 HG23 -0.06 0.13 -0.16 -0.04 1.22 1.09 3hq2B1 SER 198 H 0.05 0.07 0.06 -0.55 8.46 8.10 3hq2B1 SER 198 HA -0.01 0.09 0.37 -0.75 4.49 4.19 3hq2B1 SER 198 HB2 0.06 0.06 0.02 -0.04 3.95 4.05 3hq2B1 SER 198 HB3 0.05 0.01 0.13 -0.04 3.93 4.08 3hq2B1 PHE 199 H 0.27 0.09 -0.30 -0.55 8.34 7.84 3hq2B1 PHE 199 HA -0.08 0.12 0.47 -0.75 4.62 4.37 3hq2B1 PHE 199 HB2 -0.24 0.16 0.03 -0.04 3.15 3.06 3hq2B1 PHE 199 HB3 -0.05 0.02 0.05 -0.04 3.06 3.04 3hq2B1 PHE 199 HD2 0.08 -0.06 -0.18 -0.04 7.28 7.07 3hq2B1 PHE 199 HE2 0.22 0.07 -0.12 -0.04 7.38 7.51 3hq2B1 PHE 199 HZ 0.05 0.13 -0.25 -0.04 7.32 7.21 3hq2B1 ILE 200 H -0.52 0.34 -0.40 -0.55 8.25 7.13 3hq2B1 ILE 200 HA 0.15 0.04 0.45 -0.75 4.18 4.07 3hq2B1 ILE 200 HB -0.21 0.24 0.16 -0.04 1.89 2.03 3hq2B1 ILE 200 HG12 -0.93 -0.09 -0.02 -0.04 1.49 0.40 3hq2B1 ILE 200 HG13 -0.30 0.12 -0.04 -0.04 1.21 0.95 3hq2B1 ILE 200 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3hq2B1 ILE 200 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.86 3hq2B1 THR 201 H -0.05 0.22 -0.12 -0.55 8.28 7.79 3hq2B1 THR 201 HA 0.07 0.29 0.56 -0.75 4.39 4.56 3hq2B1 THR 201 HB 0.02 -0.05 0.24 -0.04 4.32 4.50 3hq2B1 THR 201 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.21 3hq2B1 LYS 202 H 0.04 0.21 -0.77 -0.55 8.42 7.35 3hq2B1 LYS 202 HA 0.03 0.06 0.56 -0.75 4.32 4.21 3hq2B1 LYS 202 HB2 -0.05 0.08 -0.05 -0.04 1.87 1.81 3hq2B1 LYS 202 HB3 -0.02 -0.14 0.14 -0.04 1.79 1.72 3hq2B1 LYS 202 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.34 3hq2B1 LYS 202 HG3 -0.05 0.07 0.09 -0.04 1.46 1.53 3hq2B1 LYS 202 HD2 0.00 -0.06 0.01 -0.04 1.69 1.60 3hq2B1 LYS 202 HD3 0.02 0.06 -0.05 -0.04 1.68 1.66 3hq2B1 LYS 202 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 3hq2B1 LYS 202 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 3hq2B1 ALA 203 H 0.03 0.06 0.13 -0.55 8.40 8.07 3hq2B1 ALA 203 HA 0.12 0.34 0.68 -0.75 4.34 4.73 3hq2B1 ALA 203 HB3 0.05 -0.04 0.07 -0.04 1.41 1.46 3hq2B1 PHE 204 H 0.27 0.53 0.26 -0.55 8.34 8.85 3hq2B1 PHE 204 HA 0.09 0.17 0.77 -0.75 4.62 4.89 3hq2B1 PHE 204 HB2 0.20 0.12 -0.10 -0.04 3.15 3.34 3hq2B1 PHE 204 HB3 0.23 -0.11 0.17 -0.04 3.06 3.31 3hq2B1 PHE 204 HD2 0.07 0.05 -0.21 -0.04 7.28 7.15 3hq2B1 PHE 204 HE2 -0.14 -0.02 -0.15 -0.04 7.38 7.03 3hq2B1 PHE 204 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 3hq2B1 PRO 205 HA 0.11 -0.05 0.43 -0.51 4.44 4.42 3hq2B1 PRO 205 HB2 0.08 -0.12 0.03 -0.04 2.28 2.24 3hq2B1 PRO 205 HB3 0.06 0.08 0.13 -0.04 2.02 2.25 3hq2B1 PRO 205 HG2 0.18 -0.01 0.06 -0.04 2.03 2.22 3hq2B1 PRO 205 HG3 0.03 0.17 0.13 -0.04 2.03 2.32 3hq2B1 PRO 205 HD2 -0.01 0.18 0.20 -0.04 3.68 4.01 3hq2B1 PRO 205 HD3 0.05 0.16 0.07 -0.04 3.65 3.89 3hq2B1 LYS 206 H 0.06 0.16 0.20 -0.55 8.42 8.29 3hq2B1 LYS 206 HA -0.04 0.10 0.41 -0.75 4.32 4.03 3hq2B1 LYS 206 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 3hq2B1 LYS 206 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.85 3hq2B1 LYS 206 HG2 -0.22 0.02 -0.22 -0.04 1.46 1.00 3hq2B1 LYS 206 HG3 -0.22 -0.04 -0.01 -0.04 1.46 1.16 3hq2B1 LYS 206 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 3hq2B1 LYS 206 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 3hq2B1 LYS 206 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 3hq2B1 LYS 206 HE3 0.27 -0.05 -0.02 -0.04 2.99 3.14 3hq2B1 GLU 207 H -0.02 0.12 -0.08 -0.55 8.60 8.08 3hq2B1 GLU 207 HA -0.10 0.07 0.34 -0.75 4.29 3.85 3hq2B1 GLU 207 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 3hq2B1 GLU 207 HB3 -0.00 0.04 -0.00 -0.04 1.99 1.99 3hq2B1 GLU 207 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 3hq2B1 GLU 207 HG3 -0.02 0.04 -0.06 -0.04 2.34 2.26 3hq2B1 LYS 208 H 0.06 0.23 -0.52 -0.55 8.42 7.64 3hq2B1 LYS 208 HA 0.04 0.09 0.59 -0.75 4.32 4.28 3hq2B1 LYS 208 HB2 0.31 0.16 0.04 -0.04 1.87 2.34 3hq2B1 LYS 208 HB3 0.32 -0.02 -0.03 -0.04 1.79 2.02 3hq2B1 LYS 208 HG2 0.06 -0.15 -0.00 -0.04 1.46 1.33 3hq2B1 LYS 208 HG3 0.06 0.33 0.11 -0.04 1.46 1.92 3hq2B1 LYS 208 HD2 0.03 -0.00 0.06 -0.04 1.69 1.74 3hq2B1 LYS 208 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 3hq2B1 LYS 208 HE2 0.00 -0.07 0.00 -0.04 2.99 2.88 3hq2B1 LYS 208 HE3 -0.01 0.15 0.08 -0.04 2.99 3.17 3hq2B1 GLN 209 H -0.01 0.43 -0.02 -0.55 8.47 8.32 3hq2B1 GLN 209 HA -0.10 0.05 0.43 -0.75 4.36 3.99 3hq2B1 GLN 209 HB2 -0.17 0.05 0.10 -0.04 2.15 2.09 3hq2B1 GLN 209 HB3 0.12 -0.06 0.04 -0.04 2.02 2.09 3hq2B1 GLN 209 HG2 -0.66 -0.02 -0.03 -0.04 2.40 1.66 3hq2B1 GLN 209 HG3 -0.02 0.21 -0.15 -0.04 2.39 2.38 3hq2B1 GLN 209 HE21 0.14 0.35 -0.29 -0.04 6.97 7.13 3hq2B1 GLN 209 HE22 0.15 0.46 -0.00 -0.04 7.69 8.26 3hq2B1 LYS 210 H -0.26 0.52 -0.23 -0.55 8.42 7.89 3hq2B1 LYS 210 HA -0.02 0.01 0.35 -0.75 4.32 3.90 3hq2B1 LYS 210 HB2 -0.46 -0.02 0.02 -0.04 1.87 1.37 3hq2B1 LYS 210 HB3 -0.13 0.17 0.07 -0.04 1.79 1.86 3hq2B1 LYS 210 HG2 0.02 0.01 -0.17 -0.04 1.46 1.28 3hq2B1 LYS 210 HG3 0.07 -0.03 -0.04 -0.04 1.46 1.42 3hq2B1 LYS 210 HD2 -0.07 -0.04 -0.05 -0.04 1.69 1.49 3hq2B1 LYS 210 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.58 3hq2B1 LYS 210 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 3hq2B1 LYS 210 HE3 0.08 0.00 -0.05 -0.04 2.99 2.99 3hq2B1 GLU 211 H -0.03 0.32 -0.27 -0.55 8.60 8.07 3hq2B1 GLU 211 HA 0.00 0.02 0.35 -0.75 4.29 3.91 3hq2B1 GLU 211 HB2 -0.01 0.16 0.13 -0.04 2.09 2.33 3hq2B1 GLU 211 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.89 3hq2B1 GLU 211 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.29 3hq2B1 GLU 211 HG3 -0.01 0.30 0.22 -0.04 2.34 2.80 3hq2B1 LEU 212 H 0.01 0.43 -0.25 -0.55 8.37 8.01 3hq2B1 LEU 212 HA -0.16 0.04 0.46 -0.75 4.35 3.94 3hq2B1 LEU 212 HB2 0.05 0.09 0.16 -0.04 1.64 1.91 3hq2B1 LEU 212 HB3 -0.09 -0.03 -0.05 -0.04 1.64 1.44 3hq2B1 LEU 212 HG 0.07 0.13 0.01 -0.04 1.64 1.81 3hq2B1 LEU 212 HD13 0.24 -0.01 -0.04 -0.04 0.93 1.08 3hq2B1 LEU 212 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 3hq2B1 SER 213 H 0.14 0.61 -0.06 -0.55 8.46 8.60 3hq2B1 SER 213 HA 0.24 0.02 0.33 -0.75 4.49 4.33 3hq2B1 SER 213 HB2 0.26 0.10 0.10 -0.04 3.95 4.37 3hq2B1 SER 213 HB3 0.17 -0.03 -0.10 -0.04 3.93 3.92 3hq2B1 LEU 214 H 0.13 0.52 -0.26 -0.55 8.37 8.21 3hq2B1 LEU 214 HA 0.30 0.01 0.38 -0.75 4.35 4.28 3hq2B1 LEU 214 HB2 0.06 0.13 0.11 -0.04 1.64 1.90 3hq2B1 LEU 214 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 3hq2B1 LEU 214 HG 0.13 0.10 0.03 -0.04 1.64 1.86 3hq2B1 LEU 214 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3hq2B1 LEU 214 HD23 0.19 -0.01 -0.02 -0.04 0.89 1.01 3hq2B1 TYR 215 H 0.12 0.48 -0.21 -0.55 8.29 8.13 3hq2B1 TYR 215 HA -0.01 -0.02 0.41 -0.75 4.56 4.20 3hq2B1 TYR 215 HB2 -0.12 0.07 0.16 -0.04 3.06 3.13 3hq2B1 TYR 215 HB3 -0.33 0.09 0.28 -0.04 2.98 2.98 3hq2B1 TYR 215 HD2 -0.38 -0.01 -0.01 -0.04 7.15 6.71 3hq2B1 TYR 215 HE2 0.07 -0.00 -0.03 -0.04 6.85 6.85 3hq2B1 PHE 216 H -0.05 0.89 0.04 -0.55 8.34 8.67 3hq2B1 PHE 216 HA -0.29 -0.00 0.35 -0.75 4.62 3.92 3hq2B1 PHE 216 HB2 -0.00 0.07 0.06 -0.04 3.15 3.24 3hq2B1 PHE 216 HB3 -0.09 -0.03 -0.06 -0.04 3.06 2.85 3hq2B1 PHE 216 HD2 -0.22 -0.02 -0.07 -0.04 7.28 6.92 3hq2B1 PHE 216 HE2 -0.38 -0.02 -0.05 -0.04 7.38 6.89 3hq2B1 PHE 216 HZ 0.17 -0.03 -0.05 -0.04 7.32 7.36 3hq2B1 LEU 217 H 0.18 0.47 -0.46 -0.55 8.37 8.01 3hq2B1 LEU 217 HA 0.04 -0.02 0.35 -0.75 4.35 3.97 3hq2B1 LEU 217 HB2 0.41 0.21 0.17 -0.04 1.64 2.39 3hq2B1 LEU 217 HB3 0.17 -0.06 -0.06 -0.04 1.64 1.65 3hq2B1 LEU 217 HG 0.06 0.19 -0.02 -0.04 1.64 1.83 3hq2B1 LEU 217 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.72 3hq2B1 LEU 217 HD23 -0.37 -0.02 -0.10 -0.04 0.89 0.36 3hq2B1 GLN 218 H 0.23 0.53 -0.05 -0.55 8.47 8.64 3hq2B1 GLN 218 HA 0.26 0.05 0.37 -0.75 4.36 4.28 3hq2B1 GLN 218 HB2 0.15 0.01 0.15 -0.04 2.15 2.43 3hq2B1 GLN 218 HB3 -0.00 0.11 0.19 -0.04 2.02 2.27 3hq2B1 GLN 218 HG2 0.07 -0.05 0.01 -0.04 2.40 2.38 3hq2B1 GLN 218 HG3 0.07 0.01 -0.12 -0.04 2.39 2.31 3hq2B1 GLN 218 HE21 0.12 -0.05 0.01 -0.04 6.97 7.00 3hq2B1 GLN 218 HE22 0.10 0.01 -0.02 -0.04 7.69 7.74 3hq2B1 GLU 219 H -0.11 0.59 -0.10 -0.55 8.60 8.44 3hq2B1 GLU 219 HA 0.06 -0.00 0.38 -0.75 4.29 3.97 3hq2B1 GLU 219 HB2 -0.07 0.06 0.12 -0.04 2.09 2.15 3hq2B1 GLU 219 HB3 0.19 -0.02 -0.02 -0.04 1.99 2.10 3hq2B1 GLU 219 HG2 -0.81 0.19 0.01 -0.04 2.34 1.69 3hq2B1 GLU 219 HG3 -0.73 -0.08 -0.08 -0.04 2.34 1.41 3hq2B1 LEU 220 H -0.02 0.65 -0.16 -0.55 8.37 8.29 3hq2B1 LEU 220 HA -0.29 0.02 0.50 -0.75 4.35 3.83 3hq2B1 LEU 220 HB2 -0.08 0.08 0.08 -0.04 1.64 1.68 3hq2B1 LEU 220 HB3 -0.06 -0.08 0.02 -0.04 1.64 1.48 3hq2B1 LEU 220 HG -0.26 0.02 -0.01 -0.04 1.64 1.35 3hq2B1 LEU 220 HD13 -0.20 -0.02 -0.11 -0.04 0.93 0.56 3hq2B1 LEU 220 HD23 -0.92 -0.01 -0.06 -0.04 0.89 -0.14 3hq2B1 GLY 221 H 0.05 0.40 -0.38 -0.55 8.43 7.96 3hq2B1 GLY 221 HA2 0.05 -0.00 0.19 -0.51 4.01 3.75 3hq2B1 GLY 221 HA3 0.03 0.14 0.83 -0.51 4.01 4.50 3hq2B1 TYR 222 H 0.10 0.45 -0.00 -0.55 8.29 8.29 3hq2B1 TYR 222 HA -0.14 0.04 0.40 -0.75 4.56 4.10 3hq2B1 TYR 222 HB2 -0.17 0.01 0.01 -0.04 3.06 2.86 3hq2B1 TYR 222 HB3 -0.21 -0.04 -0.07 -0.04 2.98 2.63 3hq2B1 TYR 222 HD2 -0.74 -0.03 -0.20 -0.04 7.15 6.14 3hq2B1 TYR 222 HE2 -0.45 -0.03 -0.21 -0.04 6.85 6.13 3hq2B1 ASP 223 H -0.40 0.20 0.09 -0.55 8.40 7.75 3hq2B1 ASP 223 HA -0.12 0.08 0.51 -0.75 4.63 4.35 3hq2B1 ASP 223 HB2 -0.13 0.16 0.12 -0.04 2.71 2.82 3hq2B1 ASP 223 HB3 -0.26 0.03 0.17 -0.04 2.70 2.59 3hq2B1 PHE 224 H 0.11 0.25 0.14 -0.55 8.34 8.28 3hq2B1 PHE 224 HA -0.20 0.12 0.32 -0.75 4.62 4.10 3hq2B1 PHE 224 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 3hq2B1 PHE 224 HB3 0.00 0.03 0.05 -0.04 3.06 3.09 3hq2B1 PHE 224 HD2 0.08 0.06 -0.02 -0.04 7.28 7.36 3hq2B1 PHE 224 HE2 0.16 -0.04 -0.05 -0.04 7.38 7.40 3hq2B1 PHE 224 HZ 0.15 -0.02 -0.01 -0.04 7.32 7.39 3hq2B1 ASP 225 H -0.02 0.04 -0.31 -0.55 8.40 7.56 3hq2B1 ASP 225 HA 0.02 0.12 0.58 -0.75 4.63 4.60 3hq2B1 ASP 225 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.65 3hq2B1 ASP 225 HB3 -0.02 0.03 0.03 -0.04 2.70 2.71 3hq2B1 GLY 226 H -0.16 0.20 -0.39 -0.55 8.43 7.52 3hq2B1 GLY 226 HA2 -0.08 0.40 0.90 -0.51 4.01 4.71 3hq2B1 GLY 226 HA3 -0.12 -0.05 0.29 -0.51 4.01 3.61 3hq2B1 GLY 227 H -0.13 0.32 -0.31 -0.55 8.43 7.76 3hq2B1 GLY 227 HA2 -0.07 -0.03 0.31 -0.51 4.01 3.72 3hq2B1 GLY 227 HA3 -0.20 0.15 0.34 -0.51 4.01 3.78 3hq2B1 ARG 228 H 0.18 0.29 0.24 -0.55 8.46 8.62 3hq2B1 ARG 228 HA 0.34 0.06 0.43 -0.75 4.34 4.42 3hq2B1 ARG 228 HB2 0.19 0.01 0.07 -0.04 1.90 2.13 3hq2B1 ARG 228 HB3 0.13 0.21 0.06 -0.04 1.80 2.16 3hq2B1 ARG 228 HG2 -0.05 -0.08 -0.33 -0.04 1.67 1.17 3hq2B1 ARG 228 HG3 0.09 -0.01 -0.22 -0.04 1.67 1.48 3hq2B1 ARG 228 HD2 0.00 0.04 -0.12 -0.04 3.22 3.10 3hq2B1 ARG 228 HD3 -0.28 -0.03 -0.15 -0.04 3.22 2.72 3hq2B1 LEU 229 H 0.32 0.18 0.17 -0.55 8.37 8.50 3hq2B1 LEU 229 HA 0.10 0.45 1.02 -0.75 4.35 5.16 3hq2B1 LEU 229 HB2 0.17 0.01 -0.07 -0.04 1.64 1.71 3hq2B1 LEU 229 HB3 0.28 -0.04 0.07 -0.04 1.64 1.92 3hq2B1 LEU 229 HG 0.15 -0.00 -0.34 -0.04 1.64 1.40 3hq2B1 LEU 229 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 3hq2B1 LEU 229 HD23 0.20 -0.01 -0.16 -0.04 0.89 0.87 3hq2B1 ASP 230 H 0.08 0.41 0.38 -0.55 8.40 8.73 3hq2B1 ASP 230 HA 0.13 0.09 0.70 -0.75 4.63 4.79 3hq2B1 ASP 230 HB2 0.16 0.03 -0.07 -0.04 2.71 2.79 3hq2B1 ASP 230 HB3 0.05 0.03 0.11 -0.04 2.70 2.85 3hq2B1 GLU 231 H 0.04 0.12 0.17 -0.55 8.60 8.39 3hq2B1 GLU 231 HA -0.03 0.26 0.89 -0.75 4.29 4.66 3hq2B1 GLU 231 HB2 0.05 -0.02 0.13 -0.04 2.09 2.21 3hq2B1 GLU 231 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 3hq2B1 GLU 231 HG2 0.21 0.03 -0.03 -0.04 2.34 2.51 3hq2B1 GLU 231 HG3 0.22 -0.04 -0.02 -0.04 2.34 2.46 3hq2B1 THR 232 H -0.06 0.57 0.28 -0.55 8.28 8.52 3hq2B1 THR 232 HA -0.02 0.19 0.62 -0.75 4.39 4.43 3hq2B1 THR 232 HB 0.01 -0.07 -0.38 -0.04 4.32 3.84 3hq2B1 THR 232 HG23 0.23 -0.04 -0.00 -0.04 1.22 1.37 3hq2B1 VAL 233 H 0.05 0.20 0.11 -0.55 8.24 8.05 3hq2B1 VAL 233 HA 0.01 0.05 0.45 -0.75 4.13 3.88 3hq2B1 VAL 233 HB 0.09 -0.03 0.14 -0.04 2.12 2.27 3hq2B1 VAL 233 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.75 3hq2B1 VAL 233 HG23 -0.05 0.01 0.06 -0.04 0.95 0.93 3hq2B1 HIS 234 H 0.26 0.12 -0.13 -0.55 8.41 8.11 3hq2B1 HIS 234 HA 0.12 0.23 0.85 -0.75 4.63 5.08 3hq2B1 HIS 234 HB2 0.44 -0.01 -0.07 -0.04 3.26 3.58 3hq2B1 HIS 234 HB3 0.22 -0.03 0.10 -0.04 3.20 3.45 3hq2B1 HIS 234 HD2 0.26 0.18 0.08 -0.04 6.97 7.45 3hq2B1 HIS 234 HE1 0.18 -0.05 0.01 -0.04 7.75 7.86 3hq2B1 PRO 235 HA -0.03 0.02 0.19 -0.51 4.44 4.10 3hq2B1 PRO 235 HB2 -0.08 -0.04 0.03 -0.04 2.28 2.14 3hq2B1 PRO 235 HB3 -0.07 0.30 0.16 -0.04 2.02 2.37 3hq2B1 PRO 235 HG2 -0.11 0.01 0.05 -0.04 2.03 1.94 3hq2B1 PRO 235 HG3 -0.10 -0.06 -0.19 -0.04 2.03 1.63 3hq2B1 PRO 235 HD2 -0.27 0.05 0.12 -0.04 3.68 3.54 3hq2B1 PRO 235 HD3 -0.07 0.32 -0.10 -0.04 3.65 3.76 3hq2B1 PHE 236 H -0.21 0.34 0.28 -0.55 8.34 8.20 3hq2B1 PHE 236 HA 0.09 0.04 0.50 -0.75 4.62 4.49 3hq2B1 PHE 236 HB2 0.05 -0.04 0.05 -0.04 3.15 3.17 3hq2B1 PHE 236 HB3 0.10 0.17 -0.25 -0.04 3.06 3.04 3hq2B1 PHE 236 HD2 0.11 0.16 -0.36 -0.04 7.28 7.14 3hq2B1 PHE 236 HE2 0.18 -0.00 -0.18 -0.04 7.38 7.34 3hq2B1 PHE 236 HZ 0.08 0.02 -0.14 -0.04 7.32 7.24 3hq2B1 ALA 237 H 0.22 0.23 0.17 -0.55 8.40 8.48 3hq2B1 ALA 237 HA 0.02 0.33 1.05 -0.75 4.34 4.99 3hq2B1 ALA 237 HB3 0.09 -0.01 0.03 -0.04 1.41 1.47 3hq2B1 THR 238 H 0.16 0.69 0.26 -0.55 8.28 8.84 3hq2B1 THR 238 HA 0.11 0.17 0.98 -0.75 4.39 4.89 3hq2B1 THR 238 HB 0.44 -0.00 -0.19 -0.04 4.32 4.53 3hq2B1 THR 238 HG23 0.40 -0.00 -0.11 -0.04 1.22 1.47 3hq2B1 THR 239 H 0.03 0.19 0.09 -0.55 8.28 8.05 3hq2B1 THR 239 HA 0.01 0.20 0.98 -0.75 4.39 4.82 3hq2B1 THR 239 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 3hq2B1 THR 239 HG23 -0.01 0.03 -0.37 -0.04 1.22 0.83 3hq2B1 LEU 240 H -0.03 0.64 0.30 -0.55 8.37 8.74 3hq2B1 LEU 240 HA 0.01 0.06 0.60 -0.75 4.35 4.28 3hq2B1 LEU 240 HB2 -0.06 0.02 0.16 -0.04 1.64 1.72 3hq2B1 LEU 240 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 3hq2B1 LEU 240 HG -0.16 0.06 -0.05 -0.04 1.64 1.45 3hq2B1 LEU 240 HD13 -0.20 -0.01 -0.07 -0.04 0.93 0.61 3hq2B1 LEU 240 HD23 0.01 -0.03 -0.36 -0.04 0.89 0.46 3hq2B1 ASN 241 H -0.03 0.48 0.22 -0.55 8.53 8.66 3hq2B1 ASN 241 HA -0.01 0.15 0.45 -0.75 4.76 4.60 3hq2B1 ASN 241 HB2 0.00 -0.02 0.12 -0.04 2.88 2.93 3hq2B1 ASN 241 HB3 0.01 0.14 -0.16 -0.04 2.79 2.74 3hq2B1 ASN 241 HD21 -0.02 0.05 -0.13 -0.04 7.03 6.89 3hq2B1 ASN 241 HD22 0.00 0.04 -0.10 -0.04 7.74 7.64 3hq2B1 ARG 242 H -0.03 0.14 0.11 -0.55 8.46 8.13 3hq2B1 ARG 242 HA -0.03 0.14 0.25 -0.75 4.34 3.94 3hq2B1 ARG 242 HB2 -0.03 -0.05 0.15 -0.04 1.90 1.93 3hq2B1 ARG 242 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 3hq2B1 ARG 242 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 3hq2B1 ARG 242 HG3 -0.03 0.03 -0.14 -0.04 1.67 1.48 3hq2B1 ARG 242 HD2 -0.04 0.07 0.10 -0.04 3.22 3.32 3hq2B1 ARG 242 HD3 -0.03 -0.08 -0.01 -0.04 3.22 3.06 3hq2B1 GLY 243 H -0.03 -0.03 -0.50 -0.55 8.43 7.32 3hq2B1 GLY 243 HA2 -0.05 0.19 0.71 -0.51 4.01 4.35 3hq2B1 GLY 243 HA3 -0.04 -0.04 0.29 -0.51 4.01 3.71 3hq2B1 ASP 244 H -0.05 0.95 -0.19 -0.55 8.40 8.57 3hq2B1 ASP 244 HA -0.08 0.26 0.67 -0.75 4.63 4.73 3hq2B1 ASP 244 HB2 -0.07 0.01 -0.25 -0.04 2.71 2.36 3hq2B1 ASP 244 HB3 -0.07 -0.24 0.19 -0.04 2.70 2.55 3hq2B1 VAL 245 H -0.07 0.95 0.22 -0.55 8.24 8.80 3hq2B1 VAL 245 HA -0.00 0.09 1.08 -0.75 4.13 4.54 3hq2B1 VAL 245 HB -0.01 0.08 0.13 -0.04 2.12 2.28 3hq2B1 VAL 245 HG13 0.09 -0.02 -0.23 -0.04 0.97 0.77 3hq2B1 VAL 245 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.65 3hq2B1 ARG 246 H -0.01 0.48 0.27 -0.55 8.46 8.65 3hq2B1 ARG 246 HA 0.09 0.08 1.02 -0.75 4.34 4.77 3hq2B1 ARG 246 HB2 -0.07 -0.05 0.01 -0.04 1.90 1.75 3hq2B1 ARG 246 HB3 0.02 0.11 0.01 -0.04 1.80 1.90 3hq2B1 ARG 246 HG2 -0.17 -0.01 -0.22 -0.04 1.67 1.22 3hq2B1 ARG 246 HG3 -0.23 -0.02 -0.18 -0.04 1.67 1.19 3hq2B1 ARG 246 HD2 -1.54 -0.01 -0.12 -0.04 3.22 1.50 3hq2B1 ARG 246 HD3 -0.85 0.02 -0.15 -0.04 3.22 2.20 3hq2B1 VAL 247 H 0.01 0.59 0.41 -0.55 8.24 8.70 3hq2B1 VAL 247 HA -0.12 0.21 1.08 -0.75 4.13 4.55 3hq2B1 VAL 247 HB -0.20 -0.00 0.01 -0.04 2.12 1.89 3hq2B1 VAL 247 HG13 -0.21 -0.00 -0.28 -0.04 0.97 0.43 3hq2B1 VAL 247 HG23 -0.45 -0.01 -0.06 -0.04 0.95 0.38 3hq2B1 THR 248 H -0.22 0.42 0.35 -0.55 8.28 8.27 3hq2B1 THR 248 HA -0.08 0.09 1.01 -0.75 4.39 4.66 3hq2B1 THR 248 HB -0.19 0.08 -0.12 -0.04 4.32 4.04 3hq2B1 THR 248 HG23 -0.20 -0.03 -0.34 -0.04 1.22 0.61 3hq2B1 THR 249 H -0.12 0.49 0.32 -0.55 8.28 8.42 3hq2B1 THR 249 HA -0.14 0.19 0.84 -0.75 4.39 4.52 3hq2B1 THR 249 HB -0.13 0.02 -0.17 -0.04 4.32 4.00 3hq2B1 THR 249 HG23 -0.45 -0.01 -0.23 -0.04 1.22 0.48 3hq2B1 ARG 250 H -0.27 0.26 0.16 -0.55 8.46 8.06 3hq2B1 ARG 250 HA -0.21 0.10 0.90 -0.75 4.34 4.38 3hq2B1 ARG 250 HB2 -0.09 0.12 -0.15 -0.04 1.90 1.74 3hq2B1 ARG 250 HB3 -0.10 -0.06 0.02 -0.04 1.80 1.61 3hq2B1 ARG 250 HG2 -0.03 -0.01 -0.11 -0.04 1.67 1.47 3hq2B1 ARG 250 HG3 -0.03 0.04 0.11 -0.04 1.67 1.74 3hq2B1 ARG 250 HD2 -0.01 -0.06 0.08 -0.04 3.22 3.19 3hq2B1 ARG 250 HD3 -0.02 0.33 0.11 -0.04 3.22 3.60 3hq2B1 TYR 251 H -0.01 0.18 0.15 -0.55 8.29 8.06 3hq2B1 TYR 251 HA 0.02 0.18 0.98 -0.75 4.56 4.99 3hq2B1 TYR 251 HB2 0.02 -0.01 0.04 -0.04 3.06 3.07 3hq2B1 TYR 251 HB3 0.03 -0.02 0.00 -0.04 2.98 2.94 3hq2B1 TYR 251 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 3hq2B1 TYR 251 HE2 0.03 0.07 -0.23 -0.04 6.85 6.67 3hq2B1 ASP 252 H 0.16 0.28 0.02 -0.55 8.40 8.30 3hq2B1 ASP 252 HA 0.09 0.12 0.71 -0.75 4.63 4.80 3hq2B1 ASP 252 HB2 0.04 0.12 -0.16 -0.04 2.71 2.68 3hq2B1 ASP 252 HB3 0.06 0.11 0.09 -0.04 2.70 2.92 3hq2B1 GLU 253 H 0.10 0.20 0.07 -0.55 8.60 8.42 3hq2B1 GLU 253 HA 0.17 0.27 0.50 -0.75 4.29 4.47 3hq2B1 GLU 253 HB2 0.09 0.05 0.07 -0.04 2.09 2.25 3hq2B1 GLU 253 HB3 0.12 -0.05 0.05 -0.04 1.99 2.07 3hq2B1 GLU 253 HG2 0.11 0.12 0.05 -0.04 2.34 2.57 3hq2B1 GLU 253 HG3 0.09 0.00 0.04 -0.04 2.34 2.43 3hq2B1 LYS 254 H 0.10 -0.01 -0.50 -0.55 8.42 7.46 3hq2B1 LYS 254 HA 0.12 0.49 0.71 -0.75 4.32 4.88 3hq2B1 LYS 254 HB2 0.06 -0.08 -0.00 -0.04 1.87 1.80 3hq2B1 LYS 254 HB3 0.06 0.11 0.14 -0.04 1.79 2.06 3hq2B1 LYS 254 HG2 0.07 -0.18 -0.20 -0.04 1.46 1.10 3hq2B1 LYS 254 HG3 0.05 -0.01 -0.04 -0.04 1.46 1.41 3hq2B1 LYS 254 HD2 0.05 0.20 -0.01 -0.04 1.69 1.89 3hq2B1 LYS 254 HD3 0.07 0.08 -0.31 -0.04 1.68 1.49 3hq2B1 LYS 254 HE2 0.05 -0.08 -0.09 -0.04 2.99 2.83 3hq2B1 LYS 254 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.91 3hq2B1 ASP 255 H 0.15 0.31 -0.42 -0.55 8.40 7.89 3hq2B1 ASP 255 HA 0.14 0.25 0.37 -0.75 4.63 4.64 3hq2B1 ASP 255 HB2 0.04 0.22 -0.15 -0.04 2.71 2.78 3hq2B1 ASP 255 HB3 0.02 -0.12 0.13 -0.04 2.70 2.69 3hq2B1 PHE 256 H 0.57 0.36 0.11 -0.55 8.34 8.82 3hq2B1 PHE 256 HA -0.05 0.00 0.41 -0.75 4.62 4.23 3hq2B1 PHE 256 HB2 -0.50 -0.04 0.10 -0.04 3.15 2.66 3hq2B1 PHE 256 HB3 -0.17 0.07 0.12 -0.04 3.06 3.04 3hq2B1 PHE 256 HD2 0.30 0.03 -0.02 -0.04 7.28 7.54 3hq2B1 PHE 256 HE2 0.31 0.04 -0.02 -0.04 7.38 7.67 3hq2B1 PHE 256 HZ 0.21 0.03 -0.06 -0.04 7.32 7.46 3hq2B1 ARG 257 H -0.62 0.11 -0.52 -0.55 8.46 6.88 3hq2B1 ARG 257 HA -0.28 0.04 0.38 -0.75 4.34 3.72 3hq2B1 ARG 257 HB2 -0.20 -0.01 0.05 -0.04 1.90 1.69 3hq2B1 ARG 257 HB3 0.05 0.08 -0.06 -0.04 1.80 1.83 3hq2B1 ARG 257 HG2 -0.03 0.09 0.02 -0.04 1.67 1.70 3hq2B1 ARG 257 HG3 -0.94 -0.08 -0.00 -0.04 1.67 0.60 3hq2B1 ARG 257 HD2 -0.31 -0.00 -0.02 -0.04 3.22 2.85 3hq2B1 ARG 257 HD3 -0.27 -0.06 -0.00 -0.04 3.22 2.85 3hq2B1 THR 258 H -0.04 0.32 -0.08 -0.55 8.28 7.93 3hq2B1 THR 258 HA 0.04 0.08 0.30 -0.75 4.39 4.05 3hq2B1 THR 258 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 3hq2B1 THR 258 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 3hq2B1 ALA 259 H 0.02 0.14 -0.18 -0.55 8.40 7.84 3hq2B1 ALA 259 HA -0.10 0.05 0.56 -0.75 4.34 4.10 3hq2B1 ALA 259 HB3 0.07 0.00 0.10 -0.04 1.41 1.55 3hq2B1 ILE 260 H 0.06 0.45 0.01 -0.55 8.25 8.21 3hq2B1 ILE 260 HA 0.12 -0.03 0.35 -0.75 4.18 3.86 3hq2B1 ILE 260 HB -0.19 0.09 0.23 -0.04 1.89 1.98 3hq2B1 ILE 260 HG12 0.23 0.25 0.11 -0.04 1.49 2.04 3hq2B1 ILE 260 HG13 0.50 -0.02 -0.04 -0.04 1.21 1.60 3hq2B1 ILE 260 HG23 -0.27 0.00 -0.16 -0.04 0.93 0.46 3hq2B1 ILE 260 HD13 0.58 -0.03 -0.03 -0.04 0.88 1.36 3hq2B1 PHE 261 H -0.03 0.60 0.04 -0.55 8.34 8.39 3hq2B1 PHE 261 HA 0.01 0.02 0.43 -0.75 4.62 4.32 3hq2B1 PHE 261 HB2 -0.02 0.10 0.01 -0.04 3.15 3.20 3hq2B1 PHE 261 HB3 -0.01 -0.03 0.01 -0.04 3.06 2.99 3hq2B1 PHE 261 HD2 -0.02 0.00 -0.02 -0.04 7.28 7.19 3hq2B1 PHE 261 HE2 0.05 -0.01 -0.22 -0.04 7.38 7.16 3hq2B1 PHE 261 HZ 0.30 0.04 -0.08 -0.04 7.32 7.54 3hq2B1 GLY 262 H 0.07 0.40 -0.40 -0.55 8.43 7.95 3hq2B1 GLY 262 HA2 0.06 0.02 0.54 -0.51 4.01 4.12 3hq2B1 GLY 262 HA3 -0.01 0.09 0.39 -0.51 4.01 3.98 3hq2B1 THR 263 H -0.00 0.87 0.09 -0.55 8.28 8.69 3hq2B1 THR 263 HA -0.04 -0.01 0.33 -0.75 4.39 3.91 3hq2B1 THR 263 HB 0.04 0.14 0.19 -0.04 4.32 4.65 3hq2B1 THR 263 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 3hq2B1 ILE 264 H -0.03 0.79 -0.02 -0.55 8.25 8.44 3hq2B1 ILE 264 HA -0.09 0.01 0.25 -0.75 4.18 3.60 3hq2B1 ILE 264 HB -0.07 0.03 0.04 -0.04 1.89 1.85 3hq2B1 ILE 264 HG12 -0.22 -0.03 -0.07 -0.04 1.49 1.13 3hq2B1 ILE 264 HG13 -0.16 0.16 0.05 -0.04 1.21 1.22 3hq2B1 ILE 264 HG23 -0.10 -0.01 -0.32 -0.04 0.93 0.46 3hq2B1 ILE 264 HD13 -0.62 -0.01 -0.09 -0.04 0.88 0.12 3hq2B1 HIS 265 H 0.13 0.54 -0.45 -0.55 8.41 8.09 3hq2B1 HIS 265 HA 0.01 0.02 0.43 -0.75 4.63 4.33 3hq2B1 HIS 265 HB2 0.05 0.19 0.19 -0.04 3.26 3.65 3hq2B1 HIS 265 HB3 0.05 0.15 0.23 -0.04 3.20 3.60 3hq2B1 HIS 265 HD2 0.26 0.02 -0.29 -0.04 6.97 6.91 3hq2B1 HIS 265 HE1 0.26 -0.04 -0.08 -0.04 7.75 7.85 3hq2B1 GLU 266 H 0.13 0.74 -0.04 -0.55 8.60 8.89 3hq2B1 GLU 266 HA 0.27 -0.09 0.37 -0.75 4.29 4.09 3hq2B1 GLU 266 HB2 -0.05 0.13 0.08 -0.04 2.09 2.22 3hq2B1 GLU 266 HB3 -0.00 -0.09 -0.01 -0.04 1.99 1.84 3hq2B1 GLU 266 HG2 0.07 0.34 0.06 -0.04 2.34 2.77 3hq2B1 GLU 266 HG3 -0.01 0.10 0.05 -0.04 2.34 2.44 3hq2B1 CYS 267 H -0.11 0.72 -0.25 -0.55 8.50 8.31 3hq2B1 CYS 267 HA -0.29 -0.05 0.30 -0.75 4.58 3.78 3hq2B1 CYS 267 HB2 -0.19 0.02 -0.04 -0.04 2.97 2.73 3hq2B1 CYS 267 HB3 -0.18 0.20 0.04 -0.04 2.97 2.98 3hq2B1 GLY 268 H -0.20 0.47 -0.51 -0.55 8.43 7.64 3hq2B1 GLY 268 HA2 -0.57 0.04 0.31 -0.51 4.01 3.28 3hq2B1 GLY 268 HA3 -0.23 0.04 0.24 -0.51 4.01 3.55 3hq2B1 HIS 269 H -0.23 0.29 -0.03 -0.55 8.41 7.90 3hq2B1 HIS 269 HA 0.29 -0.03 0.32 -0.75 4.63 4.46 3hq2B1 HIS 269 HB2 0.07 0.13 0.11 -0.04 3.26 3.53 3hq2B1 HIS 269 HB3 0.15 -0.03 -0.06 -0.04 3.20 3.23 3hq2B1 HIS 269 HD2 0.17 0.02 -0.03 -0.04 6.97 7.09 3hq2B1 HIS 269 HE1 0.20 -0.09 -0.26 -0.04 7.75 7.56 3hq2B1 ALA 270 H 0.07 0.60 -0.28 -0.55 8.40 8.24 3hq2B1 ALA 270 HA 0.10 -0.03 0.26 -0.75 4.34 3.91 3hq2B1 ALA 270 HB3 0.14 0.03 -0.05 -0.04 1.41 1.49 3hq2B1 ILE 271 H -0.10 0.69 -0.14 -0.55 8.25 8.15 3hq2B1 ILE 271 HA -0.07 0.00 0.24 -0.75 4.18 3.60 3hq2B1 ILE 271 HB -0.29 0.10 0.08 -0.04 1.89 1.73 3hq2B1 ILE 271 HG12 -0.20 0.14 0.02 -0.04 1.49 1.40 3hq2B1 ILE 271 HG13 -0.65 -0.04 -0.11 -0.04 1.21 0.37 3hq2B1 ILE 271 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 3hq2B1 ILE 271 HD13 -0.05 -0.03 -0.31 -0.04 0.88 0.46 3hq2B1 TYR 272 H -0.09 0.47 -0.34 -0.55 8.29 7.78 3hq2B1 TYR 272 HA -1.37 -0.05 0.31 -0.75 4.56 2.70 3hq2B1 TYR 272 HB2 -0.23 0.01 0.05 -0.04 3.06 2.85 3hq2B1 TYR 272 HB3 -0.18 0.22 0.17 -0.04 2.98 3.15 3hq2B1 TYR 272 HD2 -0.40 0.01 -0.02 -0.04 7.15 6.69 3hq2B1 TYR 272 HE2 -0.15 0.04 -0.16 -0.04 6.85 6.54 3hq2B1 GLU 273 H -0.00 0.62 -0.03 -0.55 8.60 8.64 3hq2B1 GLU 273 HA -0.14 -0.06 0.34 -0.75 4.29 3.67 3hq2B1 GLU 273 HB2 0.02 0.14 0.09 -0.04 2.09 2.30 3hq2B1 GLU 273 HB3 -0.02 -0.05 -0.08 -0.04 1.99 1.81 3hq2B1 GLU 273 HG2 0.08 0.03 -0.01 -0.04 2.34 2.39 3hq2B1 GLU 273 HG3 0.07 -0.05 -0.15 -0.04 2.34 2.17 3hq2B1 GLN 274 H -0.05 0.78 -0.21 -0.55 8.47 8.45 3hq2B1 GLN 274 HA -0.05 0.10 0.53 -0.75 4.36 4.19 3hq2B1 GLN 274 HB2 -0.06 0.06 0.03 -0.04 2.15 2.14 3hq2B1 GLN 274 HB3 -0.08 -0.10 0.18 -0.04 2.02 1.99 3hq2B1 GLN 274 HG2 -0.08 0.02 -0.01 -0.04 2.40 2.29 3hq2B1 GLN 274 HG3 -0.02 0.14 -0.08 -0.04 2.39 2.38 3hq2B1 GLN 274 HE21 -0.57 0.23 -0.08 -0.04 6.97 6.50 3hq2B1 GLN 274 HE22 -0.23 0.18 -0.08 -0.04 7.69 7.52 3hq2B1 ASN 275 H -0.05 0.26 -0.72 -0.55 8.53 7.47 3hq2B1 ASN 275 HA -0.00 0.09 0.65 -0.75 4.76 4.75 3hq2B1 ASN 275 HB2 -0.07 0.17 0.00 -0.04 2.88 2.94 3hq2B1 ASN 275 HB3 0.09 -0.19 0.12 -0.04 2.79 2.77 3hq2B1 ASN 275 HD21 0.01 -0.08 -0.10 -0.04 7.03 6.82 3hq2B1 ASN 275 HD22 -0.06 0.62 -0.10 -0.04 7.74 8.15 3hq2B1 ILE 276 H -0.01 0.22 -0.04 -0.55 8.25 7.87 3hq2B1 ILE 276 HA 0.06 0.16 0.20 -0.75 4.18 3.85 3hq2B1 ILE 276 HB -0.02 0.01 0.02 -0.04 1.89 1.85 3hq2B1 ILE 276 HG12 0.08 0.12 -0.04 -0.04 1.49 1.61 3hq2B1 ILE 276 HG13 -0.05 0.15 -0.03 -0.04 1.21 1.25 3hq2B1 ILE 276 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 3hq2B1 ILE 276 HD13 -0.18 -0.04 -0.25 -0.04 0.88 0.37 3hq2B1 ASP 277 H 0.00 0.49 0.28 -0.55 8.40 8.62 3hq2B1 ASP 277 HA -0.02 0.02 0.35 -0.75 4.63 4.23 3hq2B1 ASP 277 HB2 -0.01 0.32 0.24 -0.04 2.71 3.21 3hq2B1 ASP 277 HB3 -0.01 -0.11 0.12 -0.04 2.70 2.67 3hq2B1 GLU 278 H -0.02 0.16 0.16 -0.55 8.60 8.35 3hq2B1 GLU 278 HA -0.03 0.15 0.39 -0.75 4.29 4.04 3hq2B1 GLU 278 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 3hq2B1 GLU 278 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.99 3hq2B1 GLU 278 HG2 -0.02 0.16 0.01 -0.04 2.34 2.44 3hq2B1 GLU 278 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3hq2B1 ALA 279 H -0.03 0.04 -0.33 -0.55 8.40 7.53 3hq2B1 ALA 279 HA -0.06 0.10 0.42 -0.75 4.34 4.05 3hq2B1 ALA 279 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.35 3hq2B1 LEU 280 H -0.03 0.28 -0.34 -0.55 8.37 7.73 3hq2B1 LEU 280 HA -0.06 0.01 0.40 -0.75 4.35 3.95 3hq2B1 LEU 280 HB2 -0.01 0.28 -0.06 -0.04 1.64 1.80 3hq2B1 LEU 280 HB3 -0.01 -0.14 -0.31 -0.04 1.64 1.14 3hq2B1 LEU 280 HG -0.00 -0.07 -0.05 -0.04 1.64 1.47 3hq2B1 LEU 280 HD13 0.03 0.08 -0.03 -0.04 0.93 0.97 3hq2B1 LEU 280 HD23 0.01 -0.04 -0.07 -0.04 0.89 0.74 3hq2B1 SER 281 H -0.05 0.20 -0.61 -0.55 8.46 7.46 3hq2B1 SER 281 HA -0.04 -0.01 0.34 -0.75 4.49 4.02 3hq2B1 SER 281 HB2 -0.04 0.02 0.14 -0.04 3.95 4.02 3hq2B1 SER 281 HB3 -0.05 0.17 0.06 -0.04 3.93 4.07 3hq2B1 GLY 282 H -0.06 0.08 0.18 -0.55 8.43 8.09 3hq2B1 GLY 282 HA2 -0.11 -0.02 0.39 -0.51 4.01 3.75 3hq2B1 GLY 282 HA3 -0.10 0.06 0.40 -0.51 4.01 3.86 3hq2B1 THR 283 H -0.05 0.37 -0.48 -0.55 8.28 7.57 3hq2B1 THR 283 HA 0.01 0.27 1.16 -0.75 4.39 5.06 3hq2B1 THR 283 HB 0.15 -0.26 0.18 -0.04 4.32 4.35 3hq2B1 THR 283 HG23 -0.21 0.10 -0.15 -0.04 1.22 0.92 3hq2B1 ASN 284 H 0.11 0.12 0.14 -0.55 8.53 8.36 3hq2B1 ASN 284 HA 0.02 0.14 0.37 -0.75 4.76 4.53 3hq2B1 ASN 284 HB2 0.07 -0.03 0.15 -0.04 2.88 3.03 3hq2B1 ASN 284 HB3 0.13 -0.02 0.08 -0.04 2.79 2.93 3hq2B1 ASN 284 HD21 0.11 -0.07 -0.14 -0.04 7.03 6.89 3hq2B1 ASN 284 HD22 0.18 0.21 0.17 -0.04 7.74 8.27 3hq2B1 LEU 285 H 0.06 0.05 -0.25 -0.55 8.37 7.68 3hq2B1 LEU 285 HA 0.04 0.30 0.77 -0.75 4.35 4.70 3hq2B1 LEU 285 HB2 0.04 0.01 -0.03 -0.04 1.64 1.63 3hq2B1 LEU 285 HB3 0.05 -0.06 0.05 -0.04 1.64 1.64 3hq2B1 LEU 285 HG 0.11 -0.14 -0.07 -0.04 1.64 1.50 3hq2B1 LEU 285 HD13 0.08 0.04 -0.01 -0.04 0.93 0.99 3hq2B1 LEU 285 HD23 0.08 0.07 -0.32 -0.04 0.89 0.68 3hq2B1 SER 286 H 0.00 0.34 -0.46 -0.55 8.46 7.79 3hq2B1 SER 286 HA -0.01 0.11 0.61 -0.75 4.49 4.44 3hq2B1 SER 286 HB2 -0.03 0.12 -0.48 -0.04 3.95 3.52 3hq2B1 SER 286 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 3hq2B1 ASP 287 H -0.01 0.46 -0.08 -0.55 8.40 8.21 3hq2B1 ASP 287 HA -0.05 0.04 0.45 -0.75 4.63 4.32 3hq2B1 ASP 287 HB2 -0.00 0.08 -0.59 -0.04 2.71 2.15 3hq2B1 ASP 287 HB3 0.00 0.08 -0.27 -0.04 2.70 2.47 3hq2B1 GLY 288 H -0.02 0.09 0.04 -0.55 8.43 7.99 3hq2B1 GLY 288 HA2 -0.35 0.11 0.39 -0.51 4.01 3.65 3hq2B1 GLY 288 HA3 -0.05 -0.04 0.25 -0.51 4.01 3.65 3hq2B1 ALA 289 H 0.22 0.14 0.10 -0.55 8.40 8.32 3hq2B1 ALA 289 HA 0.06 0.17 0.34 -0.75 4.34 4.16 3hq2B1 ALA 289 HB3 0.06 0.00 0.10 -0.04 1.41 1.53 3hq2B1 SER 290 H 0.13 0.13 -0.33 -0.55 8.46 7.85 3hq2B1 SER 290 HA 0.06 0.24 0.38 -0.75 4.49 4.42 3hq2B1 SER 290 HB2 0.07 0.34 0.36 -0.04 3.95 4.68 3hq2B1 SER 290 HB3 0.05 0.33 0.14 -0.04 3.93 4.41 3hq2B1 MET 291 H 0.07 0.46 0.22 -0.55 8.47 8.67 3hq2B1 MET 291 HA 0.05 0.09 0.39 -0.75 4.52 4.29 3hq2B1 MET 291 HB2 -0.16 0.01 0.13 -0.04 2.15 2.08 3hq2B1 MET 291 HB3 -0.50 -0.03 -0.05 -0.04 2.03 1.41 3hq2B1 MET 291 HG2 0.21 0.12 0.11 -0.04 2.63 3.03 3hq2B1 MET 291 HG3 -0.90 -0.01 0.00 -0.04 2.56 1.61 3hq2B1 MET 291 HE3 -0.06 -0.02 -0.01 -0.04 2.10 1.97 3hq2B1 GLY 292 H 0.07 0.21 -0.16 -0.55 8.43 8.02 3hq2B1 GLY 292 HA2 0.17 0.20 0.40 -0.51 4.01 4.26 3hq2B1 GLY 292 HA3 0.24 0.03 0.23 -0.51 4.01 4.00 3hq2B1 ILE 293 H 0.06 0.14 -0.27 -0.55 8.25 7.63 3hq2B1 ILE 293 HA -0.18 0.08 0.40 -0.75 4.18 3.72 3hq2B1 ILE 293 HB 0.06 -0.01 0.03 -0.04 1.89 1.92 3hq2B1 ILE 293 HG12 -0.14 -0.09 -0.03 -0.04 1.49 1.19 3hq2B1 ILE 293 HG13 -0.15 0.07 -0.02 -0.04 1.21 1.07 3hq2B1 ILE 293 HG23 -0.14 0.04 -0.05 -0.04 0.93 0.73 3hq2B1 ILE 293 HD13 -0.96 0.00 -0.09 -0.04 0.88 -0.21 3hq2B1 HIS 294 H 0.26 0.52 -0.27 -0.55 8.41 8.38 3hq2B1 HIS 294 HA 0.55 0.07 0.43 -0.75 4.63 4.92 3hq2B1 HIS 294 HB2 0.14 0.10 0.10 -0.04 3.26 3.56 3hq2B1 HIS 294 HB3 0.22 0.02 0.05 -0.04 3.20 3.44 3hq2B1 HIS 294 HD2 -0.12 -0.06 -0.01 -0.04 6.97 6.74 3hq2B1 HIS 294 HE1 0.09 0.11 0.02 -0.04 7.75 7.94 3hq2B1 GLU 295 H 0.24 0.88 0.03 -0.55 8.60 9.21 3hq2B1 GLU 295 HA 0.26 -0.01 0.46 -0.75 4.29 4.25 3hq2B1 GLU 295 HB2 0.14 0.16 0.10 -0.04 2.09 2.45 3hq2B1 GLU 295 HB3 0.20 -0.05 0.04 -0.04 1.99 2.14 3hq2B1 GLU 295 HG2 -0.00 0.07 -0.08 -0.04 2.34 2.29 3hq2B1 GLU 295 HG3 -0.43 -0.10 -0.27 -0.04 2.34 1.50 3hq2B1 SER 296 H 0.18 0.32 -0.55 -0.55 8.46 7.87 3hq2B1 SER 296 HA 0.24 0.21 0.41 -0.75 4.49 4.59 3hq2B1 SER 296 HB2 0.22 -0.10 0.01 -0.04 3.95 4.04 3hq2B1 SER 296 HB3 0.18 0.01 0.14 -0.04 3.93 4.21 3hq2B1 GLN 297 H 0.11 0.37 -0.47 -0.55 8.47 7.94 3hq2B1 GLN 297 HA 0.16 0.12 0.61 -0.75 4.36 4.50 3hq2B1 GLN 297 HB2 0.12 0.17 0.08 -0.04 2.15 2.48 3hq2B1 GLN 297 HB3 0.09 0.05 -0.11 -0.04 2.02 2.01 3hq2B1 GLN 297 HG2 -0.19 0.16 0.00 -0.04 2.40 2.34 3hq2B1 GLN 297 HG3 -0.46 -0.03 -0.03 -0.04 2.39 1.83 3hq2B1 GLN 297 HE21 -0.16 0.02 -0.14 -0.04 6.97 6.65 3hq2B1 GLN 297 HE22 -0.11 -0.01 -0.24 -0.04 7.69 7.28 3hq2B1 SER 298 H -0.16 0.33 -0.01 -0.55 8.46 8.07 3hq2B1 SER 298 HA -0.35 0.09 0.59 -0.75 4.49 4.07 3hq2B1 SER 298 HB2 -1.80 0.00 0.06 -0.04 3.95 2.17 3hq2B1 SER 298 HB3 -1.63 -0.06 0.14 -0.04 3.93 2.34 3hq2B1 LEU 299 H -0.01 0.61 -0.13 -0.55 8.37 8.30 3hq2B1 LEU 299 HA -0.04 0.00 0.39 -0.75 4.35 3.94 3hq2B1 LEU 299 HB2 0.13 0.15 -0.02 -0.04 1.64 1.86 3hq2B1 LEU 299 HB3 -0.13 -0.06 -0.01 -0.04 1.64 1.40 3hq2B1 LEU 299 HG 0.17 0.10 0.05 -0.04 1.64 1.92 3hq2B1 LEU 299 HD13 -0.05 -0.04 -0.10 -0.04 0.93 0.70 3hq2B1 LEU 299 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.71 3hq2B1 PHE 300 H 0.27 0.24 -0.66 -0.55 8.34 7.64 3hq2B1 PHE 300 HA 0.32 -0.04 0.38 -0.75 4.62 4.52 3hq2B1 PHE 300 HB2 0.04 0.31 0.22 -0.04 3.15 3.68 3hq2B1 PHE 300 HB3 0.10 0.07 0.08 -0.04 3.06 3.27 3hq2B1 PHE 300 HD2 -0.28 0.01 -0.19 -0.04 7.28 6.78 3hq2B1 PHE 300 HE2 -0.25 -0.02 -0.11 -0.04 7.38 6.96 3hq2B1 PHE 300 HZ -0.23 0.01 -0.04 -0.04 7.32 7.02 3hq2B1 TYR 301 H 0.39 0.46 -0.27 -0.55 8.29 8.32 3hq2B1 TYR 301 HA 0.07 0.06 0.38 -0.75 4.56 4.31 3hq2B1 TYR 301 HB2 -0.05 0.10 0.17 -0.04 3.06 3.25 3hq2B1 TYR 301 HB3 -0.11 -0.01 -0.11 -0.04 2.98 2.71 3hq2B1 TYR 301 HD2 -0.03 0.10 -0.01 -0.04 7.15 7.17 3hq2B1 TYR 301 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.78 3hq2B1 GLU 302 H 0.06 0.67 -0.03 -0.55 8.60 8.76 3hq2B1 GLU 302 HA 0.07 -0.01 0.31 -0.75 4.29 3.91 3hq2B1 GLU 302 HB2 0.13 0.01 0.03 -0.04 2.09 2.21 3hq2B1 GLU 302 HB3 0.04 -0.04 0.09 -0.04 1.99 2.04 3hq2B1 GLU 302 HG2 0.01 0.00 -0.32 -0.04 2.34 1.99 3hq2B1 GLU 302 HG3 0.35 -0.05 -0.01 -0.04 2.34 2.59 3hq2B1 ASN 303 H -0.08 0.44 -0.12 -0.55 8.53 8.23 3hq2B1 ASN 303 HA -0.11 0.09 0.56 -0.75 4.76 4.55 3hq2B1 ASN 303 HB2 -0.33 0.16 0.12 -0.04 2.88 2.79 3hq2B1 ASN 303 HB3 -0.39 -0.03 -0.08 -0.04 2.79 2.25 3hq2B1 ASN 303 HD21 -0.91 -0.02 -0.05 -0.04 7.03 6.00 3hq2B1 ASN 303 HD22 -0.84 -0.00 -0.02 -0.04 7.74 6.84 3hq2B1 PHE 304 H -0.15 0.36 0.02 -0.55 8.34 8.02 3hq2B1 PHE 304 HA -0.23 0.08 0.45 -0.75 4.62 4.17 3hq2B1 PHE 304 HB2 -1.32 0.17 0.16 -0.04 3.15 2.11 3hq2B1 PHE 304 HB3 -0.85 -0.05 0.18 -0.04 3.06 2.30 3hq2B1 PHE 304 HD2 -0.51 0.04 -0.02 -0.04 7.28 6.74 3hq2B1 PHE 304 HE2 -0.68 -0.02 -0.09 -0.04 7.38 6.55 3hq2B1 PHE 304 HZ -0.39 -0.06 -0.06 -0.04 7.32 6.76 3hq2B1 ILE 305 H -0.11 0.06 -0.96 -0.55 8.25 6.69 3hq2B1 ILE 305 HA 0.11 0.08 0.73 -0.75 4.18 4.35 3hq2B1 ILE 305 HB -0.27 0.25 0.13 -0.04 1.89 1.95 3hq2B1 ILE 305 HG12 0.20 0.00 -0.01 -0.04 1.49 1.64 3hq2B1 ILE 305 HG13 -0.08 0.08 -0.51 -0.04 1.21 0.65 3hq2B1 ILE 305 HG23 -0.37 -0.03 -0.15 -0.04 0.93 0.34 3hq2B1 ILE 305 HD13 -0.31 -0.03 -0.09 -0.04 0.88 0.41 3hq2B1 GLY 306 H -0.26 0.68 0.10 -0.55 8.43 8.40 3hq2B1 GLY 306 HA2 -1.15 -0.03 0.36 -0.51 4.01 2.68 3hq2B1 GLY 306 HA3 -0.17 0.09 0.39 -0.51 4.01 3.81 3hq2B1 ARG 307 H 0.07 0.24 -0.23 -0.55 8.46 7.98 3hq2B1 ARG 307 HA 0.44 0.15 0.81 -0.75 4.34 4.99 3hq2B1 ARG 307 HB2 0.01 0.16 0.19 -0.04 1.90 2.23 3hq2B1 ARG 307 HB3 0.07 -0.08 0.18 -0.04 1.80 1.93 3hq2B1 ARG 307 HG2 -0.07 0.02 -0.10 -0.04 1.67 1.48 3hq2B1 ARG 307 HG3 -0.04 0.07 -0.15 -0.04 1.67 1.51 3hq2B1 ARG 307 HD2 -0.14 -0.07 -0.04 -0.04 3.22 2.94 3hq2B1 ARG 307 HD3 -0.11 -0.04 -0.01 -0.04 3.22 3.02 3hq2B1 ASN 308 H 0.22 0.59 -0.49 -0.55 8.53 8.31 3hq2B1 ASN 308 HA 0.21 0.11 0.75 -0.75 4.76 5.08 3hq2B1 ASN 308 HB2 0.22 0.10 -0.17 -0.04 2.88 2.99 3hq2B1 ASN 308 HB3 0.30 0.12 0.13 -0.04 2.79 3.29 3hq2B1 ASN 308 HD21 0.32 -0.07 0.01 -0.04 7.03 7.25 3hq2B1 ASN 308 HD22 0.24 0.13 -0.03 -0.04 7.74 8.05 3hq2B1 LYS 309 H 0.16 0.24 0.09 -0.55 8.42 8.36 3hq2B1 LYS 309 HA 0.42 0.10 0.28 -0.75 4.32 4.37 3hq2B1 LYS 309 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 3hq2B1 LYS 309 HB3 0.06 0.10 0.09 -0.04 1.79 2.00 3hq2B1 LYS 309 HG2 -0.12 -0.05 0.06 -0.04 1.46 1.31 3hq2B1 LYS 309 HG3 -0.51 -0.01 -0.19 -0.04 1.46 0.71 3hq2B1 LYS 309 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.58 3hq2B1 LYS 309 HD3 -0.05 0.06 0.01 -0.04 1.68 1.67 3hq2B1 LYS 309 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 3hq2B1 LYS 309 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.81 3hq2B1 HIS 310 H 0.22 0.10 -0.36 -0.55 8.41 7.83 3hq2B1 HIS 310 HA 0.14 0.08 0.54 -0.75 4.63 4.63 3hq2B1 HIS 310 HB2 0.16 -0.00 0.07 -0.04 3.26 3.45 3hq2B1 HIS 310 HB3 0.08 0.12 0.11 -0.04 3.20 3.47 3hq2B1 HIS 310 HD2 0.06 0.02 -0.01 -0.04 6.97 7.00 3hq2B1 HIS 310 HE1 0.08 0.04 -0.01 -0.04 7.75 7.82 3hq2B1 PHE 311 H 0.39 0.47 -0.22 -0.55 8.34 8.43 3hq2B1 PHE 311 HA 0.11 0.04 0.32 -0.75 4.62 4.34 3hq2B1 PHE 311 HB2 0.06 -0.02 0.13 -0.04 3.15 3.28 3hq2B1 PHE 311 HB3 -0.10 0.26 0.13 -0.04 3.06 3.31 3hq2B1 PHE 311 HD2 -0.77 0.03 -0.09 -0.04 7.28 6.40 3hq2B1 PHE 311 HE2 -1.05 -0.03 -0.07 -0.04 7.38 6.19 3hq2B1 PHE 311 HZ -1.20 -0.05 -0.06 -0.04 7.32 5.98 3hq2B1 TRP 312 H 0.39 0.24 -0.51 -0.55 7.97 7.54 3hq2B1 TRP 312 HA 0.09 0.10 0.69 -0.75 4.62 4.75 3hq2B1 TRP 312 HB2 0.23 0.13 0.05 -0.04 3.23 3.60 3hq2B1 TRP 312 HB3 0.25 -0.11 0.05 -0.04 3.23 3.38 3hq2B1 TRP 312 HD1 0.35 -0.01 -0.17 -0.04 7.22 7.35 3hq2B1 TRP 312 HE1 0.42 0.47 0.11 -0.04 10.20 11.17 3hq2B1 TRP 312 HE3 0.30 -0.13 -0.07 -0.04 7.59 7.65 3hq2B1 TRP 312 HZ2 -0.02 0.03 -0.03 -0.04 7.44 7.37 3hq2B1 TRP 312 HZ3 0.52 -0.06 -0.09 -0.04 7.13 7.45 3hq2B1 TRP 312 HH2 0.27 -0.06 -0.06 -0.04 7.19 7.30 3hq2B1 THR 313 H 0.15 0.33 -0.27 -0.55 8.28 7.94 3hq2B1 THR 313 HA 0.13 -0.05 0.37 -0.75 4.39 4.09 3hq2B1 THR 313 HB 0.03 0.19 0.19 -0.04 4.32 4.68 3hq2B1 THR 313 HG23 0.04 -0.03 -0.02 -0.04 1.22 1.17 3hq2B1 PRO 314 HA -0.12 0.06 0.58 -0.51 4.44 4.45 3hq2B1 PRO 314 HB2 -0.56 -0.03 -0.02 -0.04 2.28 1.62 3hq2B1 PRO 314 HB3 -0.26 0.20 0.11 -0.04 2.02 2.03 3hq2B1 PRO 314 HG2 -1.11 -0.01 0.04 -0.04 2.03 0.92 3hq2B1 PRO 314 HG3 -0.47 0.21 0.09 -0.04 2.03 1.83 3hq2B1 PRO 314 HD2 -0.14 0.09 -0.25 -0.04 3.68 3.34 3hq2B1 PRO 314 HD3 -0.11 0.12 0.20 -0.04 3.65 3.81 3hq2B1 TYR 315 H -0.13 0.24 -0.32 -0.55 8.29 7.54 3hq2B1 TYR 315 HA 0.10 0.13 0.76 -0.75 4.56 4.80 3hq2B1 TYR 315 HB2 -0.11 0.11 0.08 -0.04 3.06 3.10 3hq2B1 TYR 315 HB3 0.33 -0.10 0.05 -0.04 2.98 3.22 3hq2B1 TYR 315 HD2 -0.50 0.17 0.04 -0.04 7.15 6.82 3hq2B1 TYR 315 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 3hq2B1 TYR 316 H 0.33 0.76 -0.02 -0.55 8.29 8.80 3hq2B1 TYR 316 HA -0.07 -0.03 0.33 -0.75 4.56 4.04 3hq2B1 TYR 316 HB2 -0.01 0.13 0.14 -0.04 3.06 3.27 3hq2B1 TYR 316 HB3 -0.04 0.06 0.08 -0.04 2.98 3.03 3hq2B1 TYR 316 HD2 -0.70 -0.01 0.01 -0.04 7.15 6.40 3hq2B1 TYR 316 HE2 -0.49 0.05 -0.05 -0.04 6.85 6.31 3hq2B1 LYS 317 H 0.02 0.26 -0.46 -0.55 8.42 7.70 3hq2B1 LYS 317 HA -0.23 0.03 0.36 -0.75 4.32 3.72 3hq2B1 LYS 317 HB2 -0.04 0.06 0.08 -0.04 1.87 1.92 3hq2B1 LYS 317 HB3 -0.04 0.07 0.04 -0.04 1.79 1.82 3hq2B1 LYS 317 HG2 -0.05 0.02 -0.01 -0.04 1.46 1.37 3hq2B1 LYS 317 HG3 -0.08 -0.02 -0.13 -0.04 1.46 1.18 3hq2B1 LYS 317 HD2 -0.14 -0.02 0.08 -0.04 1.69 1.57 3hq2B1 LYS 317 HD3 -0.06 0.01 0.02 -0.04 1.68 1.61 3hq2B1 LYS 317 HE2 -0.07 -0.02 0.00 -0.04 2.99 2.87 3hq2B1 LYS 317 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.90 3hq2B1 LYS 318 H 0.00 0.32 -0.17 -0.55 8.42 8.02 3hq2B1 LYS 318 HA -0.10 0.03 0.43 -0.75 4.32 3.92 3hq2B1 LYS 318 HB2 0.06 0.20 0.20 -0.04 1.87 2.30 3hq2B1 LYS 318 HB3 -0.12 -0.05 -0.03 -0.04 1.79 1.55 3hq2B1 LYS 318 HG2 -0.10 -0.04 0.02 -0.04 1.46 1.30 3hq2B1 LYS 318 HG3 0.02 0.08 0.07 -0.04 1.46 1.59 3hq2B1 LYS 318 HD2 -0.77 0.01 -0.00 -0.04 1.69 0.88 3hq2B1 LYS 318 HD3 -0.37 -0.04 -0.01 -0.04 1.68 1.22 3hq2B1 LYS 318 HE2 -0.21 -0.02 -0.01 -0.04 2.99 2.72 3hq2B1 LYS 318 HE3 -0.29 0.05 -0.00 -0.04 2.99 2.70 3hq2B1 ILE 319 H 0.00 0.42 -0.06 -0.55 8.25 8.07 3hq2B1 ILE 319 HA 0.03 -0.03 0.30 -0.75 4.18 3.73 3hq2B1 ILE 319 HB -0.32 0.10 0.10 -0.04 1.89 1.73 3hq2B1 ILE 319 HG12 0.44 0.01 -0.05 -0.04 1.49 1.85 3hq2B1 ILE 319 HG13 0.35 -0.05 -0.00 -0.04 1.21 1.46 3hq2B1 ILE 319 HG23 -0.80 -0.01 -0.19 -0.04 0.93 -0.11 3hq2B1 ILE 319 HD13 0.55 -0.04 -0.12 -0.04 0.88 1.24 3hq2B1 GLN 320 H -0.55 0.61 -0.27 -0.55 8.47 7.72 3hq2B1 GLN 320 HA -0.29 0.00 0.31 -0.75 4.36 3.63 3hq2B1 GLN 320 HB2 -0.45 0.15 0.11 -0.04 2.15 1.92 3hq2B1 GLN 320 HB3 -0.26 -0.08 -0.06 -0.04 2.02 1.58 3hq2B1 GLN 320 HG2 -0.45 -0.03 0.01 -0.04 2.40 1.88 3hq2B1 GLN 320 HG3 -1.86 0.10 0.02 -0.04 2.39 0.62 3hq2B1 GLN 320 HE21 0.00 -0.14 0.08 -0.04 6.97 6.87 3hq2B1 GLN 320 HE22 0.02 0.40 0.12 -0.04 7.69 8.18 3hq2B1 GLU 321 H -0.19 0.43 -0.24 -0.55 8.60 8.06 3hq2B1 GLU 321 HA -0.10 0.01 0.50 -0.75 4.29 3.95 3hq2B1 GLU 321 HB2 -0.11 0.09 0.15 -0.04 2.09 2.19 3hq2B1 GLU 321 HB3 -0.08 -0.09 0.05 -0.04 1.99 1.83 3hq2B1 GLU 321 HG2 -0.09 -0.08 0.02 -0.04 2.34 2.14 3hq2B1 GLU 321 HG3 -0.13 0.18 0.08 -0.04 2.34 2.42 3hq2B1 ALA 322 H -0.11 0.48 -0.16 -0.55 8.40 8.06 3hq2B1 ALA 322 HA -0.04 -0.01 0.45 -0.75 4.34 3.98 3hq2B1 ALA 322 HB3 0.12 -0.01 0.03 -0.04 1.41 1.51 3hq2B1 SER 323 H -0.29 0.45 -0.23 -0.55 8.46 7.84 3hq2B1 SER 323 HA -0.23 0.12 0.80 -0.75 4.49 4.42 3hq2B1 SER 323 HB2 -1.42 -0.07 -0.02 -0.04 3.95 2.40 3hq2B1 SER 323 HB3 -0.74 0.04 0.17 -0.04 3.93 3.36 3hq2B1 PRO 324 HA -0.05 0.29 0.49 -0.51 4.44 4.66 3hq2B1 PRO 324 HB2 -0.05 -0.03 0.05 -0.04 2.28 2.20 3hq2B1 PRO 324 HB3 -0.06 0.10 0.13 -0.04 2.02 2.14 3hq2B1 PRO 324 HG2 -0.06 -0.22 0.13 -0.04 2.03 1.84 3hq2B1 PRO 324 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 3hq2B1 PRO 324 HD2 -0.11 0.12 0.01 -0.04 3.68 3.66 3hq2B1 PRO 324 HD3 -0.09 0.46 -0.25 -0.04 3.65 3.73 3hq2B1 VAL 325 H -0.06 0.14 0.02 -0.55 8.24 7.80 3hq2B1 VAL 325 HA -0.04 0.04 0.35 -0.75 4.13 3.72 3hq2B1 VAL 325 HB -0.05 0.03 0.00 -0.04 2.12 2.06 3hq2B1 VAL 325 HG13 -0.03 0.01 0.04 -0.04 0.97 0.95 3hq2B1 VAL 325 HG23 -0.04 -0.00 0.08 -0.04 0.95 0.95 3hq2B1 GLN 326 H -0.11 0.17 -0.62 -0.55 8.47 7.36 3hq2B1 GLN 326 HA -0.14 0.06 0.60 -0.75 4.36 4.12 3hq2B1 GLN 326 HB2 -0.20 -0.05 0.04 -0.04 2.15 1.90 3hq2B1 GLN 326 HB3 -0.33 0.22 0.14 -0.04 2.02 2.00 3hq2B1 GLN 326 HG2 -1.54 -0.03 -0.25 -0.04 2.40 0.54 3hq2B1 GLN 326 HG3 -0.35 0.01 0.05 -0.04 2.39 2.06 3hq2B1 GLN 326 HE21 0.24 0.01 -0.23 -0.04 6.97 6.96 3hq2B1 GLN 326 HE22 -0.04 0.05 -0.10 -0.04 7.69 7.56 3hq2B1 PHE 327 H 0.03 0.39 0.11 -0.55 8.34 8.32 3hq2B1 PHE 327 HA 0.03 0.15 0.76 -0.75 4.62 4.80 3hq2B1 PHE 327 HB2 -0.13 0.05 0.06 -0.04 3.15 3.08 3hq2B1 PHE 327 HB3 0.08 -0.08 0.12 -0.04 3.06 3.14 3hq2B1 PHE 327 HD2 0.18 0.11 -0.03 -0.04 7.28 7.49 3hq2B1 PHE 327 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.27 3hq2B1 PHE 327 HZ -0.90 -0.06 -0.06 -0.04 7.32 6.26 3hq2B1 LYS 328 H -0.01 0.24 -0.41 -0.55 8.42 7.68 3hq2B1 LYS 328 HA -0.01 -0.05 0.40 -0.75 4.32 3.91 3hq2B1 LYS 328 HB2 -0.03 0.09 -0.02 -0.04 1.87 1.87 3hq2B1 LYS 328 HB3 -0.02 0.05 0.04 -0.04 1.79 1.81 3hq2B1 LYS 328 HG2 -0.02 0.00 -0.24 -0.04 1.46 1.17 3hq2B1 LYS 328 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.33 3hq2B1 LYS 328 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 3hq2B1 LYS 328 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 3hq2B1 LYS 328 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 3hq2B1 LYS 328 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 3hq2B1 ASP 329 H -0.01 0.10 0.20 -0.55 8.40 8.15 3hq2B1 ASP 329 HA -0.00 -0.03 0.29 -0.75 4.63 4.14 3hq2B1 ASP 329 HB2 -0.02 0.24 -0.10 -0.04 2.71 2.78 3hq2B1 ASP 329 HB3 -0.02 -0.05 0.19 -0.04 2.70 2.78 3hq2B1 ILE 330 H 0.03 0.51 -0.20 -0.55 8.25 8.04 3hq2B1 ILE 330 HA -0.14 0.09 0.75 -0.75 4.18 4.12 3hq2B1 ILE 330 HB 0.06 0.16 0.05 -0.04 1.89 2.12 3hq2B1 ILE 330 HG12 -1.09 -0.01 -0.05 -0.04 1.49 0.29 3hq2B1 ILE 330 HG13 -0.70 -0.07 -0.03 -0.04 1.21 0.36 3hq2B1 ILE 330 HG23 -0.30 -0.03 -0.23 -0.04 0.93 0.32 3hq2B1 ILE 330 HD13 -0.13 -0.02 -0.40 -0.04 0.88 0.29 3hq2B1 SER 331 H -0.06 0.15 0.12 -0.55 8.46 8.12 3hq2B1 SER 331 HA 0.04 0.13 0.49 -0.75 4.49 4.40 3hq2B1 SER 331 HB2 -0.00 0.14 0.11 -0.04 3.95 4.16 3hq2B1 SER 331 HB3 -0.02 0.00 0.18 -0.04 3.93 4.06 3hq2B1 LEU 332 H 0.05 0.21 0.19 -0.55 8.37 8.27 3hq2B1 LEU 332 HA -0.61 0.12 0.38 -0.75 4.35 3.49 3hq2B1 LEU 332 HB2 0.08 0.08 0.14 -0.04 1.64 1.90 3hq2B1 LEU 332 HB3 0.02 -0.07 0.15 -0.04 1.64 1.70 3hq2B1 LEU 332 HG 0.01 -0.01 -0.30 -0.04 1.64 1.30 3hq2B1 LEU 332 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 3hq2B1 LEU 332 HD23 0.07 0.02 0.00 -0.04 0.89 0.94 3hq2B1 ASP 333 H -0.01 0.04 -0.24 -0.55 8.40 7.65 3hq2B1 ASP 333 HA 0.00 0.10 0.36 -0.75 4.63 4.33 3hq2B1 ASP 333 HB2 0.00 0.00 0.07 -0.04 2.71 2.75 3hq2B1 ASP 333 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.64 3hq2B1 ASP 334 H -0.01 0.00 -0.23 -0.55 8.40 7.62 3hq2B1 ASP 334 HA 0.04 0.10 0.43 -0.75 4.63 4.44 3hq2B1 ASP 334 HB2 -0.06 0.05 0.11 -0.04 2.71 2.77 3hq2B1 ASP 334 HB3 0.04 0.06 0.03 -0.04 2.70 2.79 3hq2B1 PHE 335 H 0.05 0.64 -0.20 -0.55 8.34 8.27 3hq2B1 PHE 335 HA 0.36 0.00 0.30 -0.75 4.62 4.53 3hq2B1 PHE 335 HB2 -0.50 0.01 -0.01 -0.04 3.15 2.61 3hq2B1 PHE 335 HB3 -0.51 0.17 0.19 -0.04 3.06 2.87 3hq2B1 PHE 335 HD2 0.05 0.01 -0.09 -0.04 7.28 7.22 3hq2B1 PHE 335 HE2 -0.93 0.01 -0.08 -0.04 7.38 6.33 3hq2B1 PHE 335 HZ -0.41 -0.02 -0.07 -0.04 7.32 6.78 3hq2B1 VAL 336 H 0.06 0.52 -0.03 -0.55 8.24 8.24 3hq2B1 VAL 336 HA -0.27 0.01 0.37 -0.75 4.13 3.48 3hq2B1 VAL 336 HB 0.05 -0.04 0.03 -0.04 2.12 2.12 3hq2B1 VAL 336 HG13 0.19 0.04 0.06 -0.04 0.97 1.21 3hq2B1 VAL 336 HG23 0.01 0.04 0.05 -0.04 0.95 1.00 3hq2B1 ARG 337 H -0.02 0.42 -0.26 -0.55 8.46 8.05 3hq2B1 ARG 337 HA -0.07 0.00 0.33 -0.75 4.34 3.85 3hq2B1 ARG 337 HB2 -0.00 0.06 0.12 -0.04 1.90 2.04 3hq2B1 ARG 337 HB3 -0.07 0.02 0.06 -0.04 1.80 1.76 3hq2B1 ARG 337 HG2 -0.06 -0.07 0.05 -0.04 1.67 1.55 3hq2B1 ARG 337 HG3 -0.02 0.56 0.18 -0.04 1.67 2.35 3hq2B1 ARG 337 HD2 -0.02 -0.14 -0.10 -0.04 3.22 2.92 3hq2B1 ARG 337 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 3hq2B1 ALA 338 H -0.01 0.51 -0.27 -0.55 8.40 8.08 3hq2B1 ALA 338 HA -0.07 0.04 0.38 -0.75 4.34 3.94 3hq2B1 ALA 338 HB3 -0.10 0.00 0.12 -0.04 1.41 1.39 3hq2B1 ILE 339 H -0.32 0.52 -0.01 -0.55 8.25 7.90 3hq2B1 ILE 339 HA -0.21 -0.06 0.39 -0.75 4.18 3.55 3hq2B1 ILE 339 HB -0.29 0.10 0.20 -0.04 1.89 1.86 3hq2B1 ILE 339 HG12 -1.13 0.13 -0.00 -0.04 1.49 0.44 3hq2B1 ILE 339 HG13 -1.01 -0.04 -0.04 -0.04 1.21 0.07 3hq2B1 ILE 339 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 3hq2B1 ILE 339 HD13 -0.17 -0.03 -0.02 -0.04 0.88 0.63 3hq2B1 ASN 340 H -0.08 0.59 -0.08 -0.55 8.53 8.42 3hq2B1 ASN 340 HA 0.00 0.04 0.49 -0.75 4.76 4.54 3hq2B1 ASN 340 HB2 -0.01 0.09 0.10 -0.04 2.88 3.01 3hq2B1 ASN 340 HB3 0.10 -0.09 0.20 -0.04 2.79 2.95 3hq2B1 ASN 340 HD21 0.09 0.33 0.07 -0.04 7.03 7.48 3hq2B1 ASN 340 HD22 -0.03 -0.07 0.05 -0.04 7.74 7.64 3hq2B1 GLU 341 H -0.03 0.44 -0.82 -0.55 8.60 7.64 3hq2B1 GLU 341 HA 0.13 0.03 0.48 -0.75 4.29 4.17 3hq2B1 GLU 341 HB2 -0.01 0.08 0.13 -0.04 2.09 2.24 3hq2B1 GLU 341 HB3 -0.04 0.06 0.15 -0.04 1.99 2.13 3hq2B1 GLU 341 HG2 0.03 -0.08 -0.51 -0.04 2.34 1.74 3hq2B1 GLU 341 HG3 0.09 0.03 -0.05 -0.04 2.34 2.36 3hq2B1 SER 342 H 0.33 0.21 0.23 -0.55 8.46 8.69 3hq2B1 SER 342 HA -0.10 0.01 0.89 -0.75 4.49 4.53 3hq2B1 SER 342 HB2 -0.46 -0.03 0.06 -0.04 3.95 3.48 3hq2B1 SER 342 HB3 -0.09 0.09 0.17 -0.04 3.93 4.06 3hq2B1 LYS 343 H -0.09 0.19 0.14 -0.55 8.42 8.10 3hq2B1 LYS 343 HA -0.11 0.15 0.46 -0.75 4.32 4.06 3hq2B1 LYS 343 HB2 -0.07 0.05 0.04 -0.04 1.87 1.85 3hq2B1 LYS 343 HB3 -0.03 0.14 -0.26 -0.04 1.79 1.60 3hq2B1 LYS 343 HG2 -0.05 -0.05 -0.16 -0.04 1.46 1.16 3hq2B1 LYS 343 HG3 -0.07 0.04 -0.38 -0.04 1.46 1.02 3hq2B1 LYS 343 HD2 -0.04 0.01 -0.09 -0.04 1.69 1.53 3hq2B1 LYS 343 HD3 -0.03 0.03 -0.15 -0.04 1.68 1.50 3hq2B1 LYS 343 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.82 3hq2B1 LYS 343 HE3 -0.06 -0.04 -0.09 -0.04 2.99 2.77 3hq2B1 PRO 344 HA -0.08 -0.07 0.53 -0.51 4.44 4.31 3hq2B1 PRO 344 HB2 -0.12 0.07 0.04 -0.04 2.28 2.23 3hq2B1 PRO 344 HB3 -0.11 -0.00 0.16 -0.04 2.02 2.03 3hq2B1 PRO 344 HG2 -0.11 -0.01 0.12 -0.04 2.03 1.99 3hq2B1 PRO 344 HG3 -0.09 0.13 0.09 -0.04 2.03 2.11 3hq2B1 PRO 344 HD2 -0.10 0.13 0.21 -0.04 3.68 3.88 3hq2B1 PRO 344 HD3 -0.11 0.13 0.12 -0.04 3.65 3.74 3hq2B1 SER 345 H 0.01 0.17 0.21 -0.55 8.46 8.30 3hq2B1 SER 345 HA -0.29 0.16 0.65 -0.75 4.49 4.26 3hq2B1 SER 345 HB2 -0.05 -0.15 0.07 -0.04 3.95 3.78 3hq2B1 SER 345 HB3 -0.08 0.17 -0.14 -0.04 3.93 3.84 3hq2B1 PHE 346 H -0.11 0.13 0.08 -0.55 8.34 7.89 3hq2B1 PHE 346 HA 0.25 0.15 0.49 -0.75 4.62 4.76 3hq2B1 PHE 346 HB2 0.03 -0.04 0.08 -0.04 3.15 3.18 3hq2B1 PHE 346 HB3 -0.00 0.20 0.07 -0.04 3.06 3.29 3hq2B1 PHE 346 HD2 0.03 0.03 -0.09 -0.04 7.28 7.22 3hq2B1 PHE 346 HE2 0.04 -0.01 -0.38 -0.04 7.38 6.99 3hq2B1 PHE 346 HZ 0.02 0.08 -0.16 -0.04 7.32 7.23 3hq2B1 ILE 347 H 0.14 0.10 -0.12 -0.55 8.25 7.82 3hq2B1 ILE 347 HA 0.11 0.23 0.98 -0.75 4.18 4.75 3hq2B1 ILE 347 HB 0.03 0.02 0.05 -0.04 1.89 1.95 3hq2B1 ILE 347 HG12 0.12 -0.08 -0.06 -0.04 1.49 1.43 3hq2B1 ILE 347 HG13 0.05 0.05 -0.04 -0.04 1.21 1.24 3hq2B1 ILE 347 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 3hq2B1 ILE 347 HD13 0.07 0.06 -0.08 -0.04 0.88 0.89 3hq2B1 ARG 348 H -0.05 0.23 0.12 -0.55 8.46 8.21 3hq2B1 ARG 348 HA -1.05 0.11 0.31 -0.75 4.34 2.96 3hq2B1 ARG 348 HB2 -0.27 0.04 0.07 -0.04 1.90 1.71 3hq2B1 ARG 348 HB3 -0.18 -0.09 0.11 -0.04 1.80 1.60 3hq2B1 ARG 348 HG2 -0.32 0.07 -0.36 -0.04 1.67 1.03 3hq2B1 ARG 348 HG3 -0.77 0.04 -0.06 -0.04 1.67 0.83 3hq2B1 ARG 348 HD2 -0.63 -0.02 -0.12 -0.04 3.22 2.41 3hq2B1 ARG 348 HD3 -0.50 -0.01 -0.13 -0.04 3.22 2.54 3hq2B1 VAL 349 H -0.07 0.07 -0.09 -0.55 8.24 7.59 3hq2B1 VAL 349 HA -0.03 0.07 0.31 -0.75 4.13 3.72 3hq2B1 VAL 349 HB -0.03 -0.04 0.01 -0.04 2.12 2.01 3hq2B1 VAL 349 HG13 -0.08 0.03 -0.14 -0.04 0.97 0.73 3hq2B1 VAL 349 HG23 -0.07 -0.01 0.02 -0.04 0.95 0.85 3hq2B1 GLU 350 H -0.06 0.11 -0.72 -0.55 8.60 7.37 3hq2B1 GLU 350 HA -0.05 0.22 0.83 -0.75 4.29 4.54 3hq2B1 GLU 350 HB2 -0.02 -0.02 -0.05 -0.04 2.09 1.95 3hq2B1 GLU 350 HB3 -0.03 -0.00 0.08 -0.04 1.99 1.99 3hq2B1 GLU 350 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.18 3hq2B1 GLU 350 HG3 -0.02 -0.14 -0.25 -0.04 2.34 1.89 3hq2B1 ALA 351 H -0.10 0.36 -0.10 -0.55 8.40 8.02 3hq2B1 ALA 351 HA -0.05 0.01 0.40 -0.75 4.34 3.94 3hq2B1 ALA 351 HB3 -0.10 -0.03 -0.00 -0.04 1.41 1.24 3hq2B1 ASP 352 H -0.04 0.04 0.16 -0.55 8.40 8.00 3hq2B1 ASP 352 HA -0.12 0.25 0.51 -0.75 4.63 4.52 3hq2B1 ASP 352 HB2 -0.13 -0.03 0.08 -0.04 2.71 2.58 3hq2B1 ASP 352 HB3 -0.09 0.41 0.23 -0.04 2.70 3.21 3hq2B1 GLU 353 H -0.04 0.26 0.10 -0.55 8.60 8.37 3hq2B1 GLU 353 HA 0.07 0.09 0.33 -0.75 4.29 4.02 3hq2B1 GLU 353 HB2 0.21 0.04 0.09 -0.04 2.09 2.39 3hq2B1 GLU 353 HB3 0.27 -0.00 -0.06 -0.04 1.99 2.15 3hq2B1 GLU 353 HG2 0.05 -0.04 -0.01 -0.04 2.34 2.30 3hq2B1 GLU 353 HG3 -0.02 0.04 0.02 -0.04 2.34 2.33 3hq2B1 LEU 354 H -0.39 0.11 -0.18 -0.55 8.37 7.36 3hq2B1 LEU 354 HA -0.11 0.13 0.48 -0.75 4.35 4.09 3hq2B1 LEU 354 HB2 -0.94 0.06 0.03 -0.04 1.64 0.75 3hq2B1 LEU 354 HB3 -0.46 -0.05 0.02 -0.04 1.64 1.11 3hq2B1 LEU 354 HG -0.17 -0.02 -0.27 -0.04 1.64 1.14 3hq2B1 LEU 354 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 3hq2B1 LEU 354 HD23 -0.23 0.02 -0.16 -0.04 0.89 0.48 3hq2B1 THR 355 H -0.11 0.06 -0.19 -0.55 8.28 7.49 3hq2B1 THR 355 HA -0.07 0.15 0.49 -0.75 4.39 4.20 3hq2B1 THR 355 HB -0.06 0.00 0.04 -0.04 4.32 4.26 3hq2B1 THR 355 HG23 -0.12 0.01 -0.22 -0.04 1.22 0.84 3hq2B1 TYR 356 H 0.16 0.34 -0.47 -0.55 8.29 7.77 3hq2B1 TYR 356 HA 0.08 -0.02 0.24 -0.75 4.56 4.10 3hq2B1 TYR 356 HB2 -0.02 0.32 -0.05 -0.04 3.06 3.27 3hq2B1 TYR 356 HB3 0.16 0.11 -0.00 -0.04 2.98 3.21 3hq2B1 TYR 356 HD2 0.02 0.10 -0.20 -0.04 7.15 7.03 3hq2B1 TYR 356 HE2 -0.03 -0.01 -0.22 -0.04 6.85 6.55 3hq2B1 PRO 357 HA 0.06 -0.06 0.35 -0.51 4.44 4.28 3hq2B1 PRO 357 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 3hq2B1 PRO 357 HB3 0.07 -0.06 0.02 -0.04 2.02 2.00 3hq2B1 PRO 357 HG2 0.08 0.10 0.01 -0.04 2.03 2.18 3hq2B1 PRO 357 HG3 0.36 -0.02 0.01 -0.04 2.03 2.34 3hq2B1 PRO 357 HD2 0.11 0.37 -0.31 -0.04 3.68 3.81 3hq2B1 PRO 357 HD3 0.41 0.26 -0.02 -0.04 3.65 4.26 3hq2B1 LEU 358 H -0.12 0.40 -0.38 -0.55 8.37 7.72 3hq2B1 LEU 358 HA -0.37 -0.03 0.33 -0.75 4.35 3.52 3hq2B1 LEU 358 HB2 -0.35 0.20 0.04 -0.04 1.64 1.49 3hq2B1 LEU 358 HB3 -0.36 -0.04 -0.03 -0.04 1.64 1.16 3hq2B1 LEU 358 HG -0.12 0.02 0.02 -0.04 1.64 1.51 3hq2B1 LEU 358 HD13 -0.12 0.06 -0.01 -0.04 0.93 0.82 3hq2B1 LEU 358 HD23 -0.09 -0.04 -0.00 -0.04 0.89 0.72 3hq2B1 HIS 359 H -0.25 0.51 -0.23 -0.55 8.41 7.89 3hq2B1 HIS 359 HA -0.58 0.03 0.36 -0.75 4.63 3.69 3hq2B1 HIS 359 HB2 -0.58 0.26 0.13 -0.04 3.26 3.04 3hq2B1 HIS 359 HB3 -0.42 -0.13 -0.03 -0.04 3.20 2.58 3hq2B1 HIS 359 HD2 -0.22 0.17 -0.15 -0.04 6.97 6.72 3hq2B1 HIS 359 HE1 0.30 0.15 -0.28 -0.04 7.75 7.87 3hq2B1 ILE 360 H -0.35 0.39 -0.18 -0.55 8.25 7.56 3hq2B1 ILE 360 HA -0.30 -0.03 0.35 -0.75 4.18 3.45 3hq2B1 ILE 360 HB -0.23 0.19 0.12 -0.04 1.89 1.93 3hq2B1 ILE 360 HG12 -0.35 0.18 -0.05 -0.04 1.49 1.23 3hq2B1 ILE 360 HG13 0.15 -0.07 -0.13 -0.04 1.21 1.11 3hq2B1 ILE 360 HG23 0.06 -0.05 -0.14 -0.04 0.93 0.76 3hq2B1 ILE 360 HD13 -0.24 0.00 -0.09 -0.04 0.88 0.50 3hq2B1 ILE 361 H -0.47 0.62 -0.12 -0.55 8.25 7.72 3hq2B1 ILE 361 HA -0.64 -0.08 0.30 -0.75 4.18 3.01 3hq2B1 ILE 361 HB -0.63 0.22 0.15 -0.04 1.89 1.59 3hq2B1 ILE 361 HG12 -0.96 -0.12 0.02 -0.04 1.49 0.40 3hq2B1 ILE 361 HG13 -0.55 0.18 0.01 -0.04 1.21 0.81 3hq2B1 ILE 361 HG23 -0.43 -0.01 -0.11 -0.04 0.93 0.33 3hq2B1 ILE 361 HD13 -0.19 0.00 -0.05 -0.04 0.88 0.60 3hq2B1 ILE 362 H -0.57 0.67 -0.18 -0.55 8.25 7.63 3hq2B1 ILE 362 HA -0.41 0.00 0.35 -0.75 4.18 3.37 3hq2B1 ILE 362 HB -0.65 0.14 0.15 -0.04 1.89 1.48 3hq2B1 ILE 362 HG12 -0.50 -0.05 -0.10 -0.04 1.49 0.80 3hq2B1 ILE 362 HG13 -0.77 0.30 0.02 -0.04 1.21 0.72 3hq2B1 ILE 362 HG23 -0.60 -0.03 -0.15 -0.04 0.93 0.11 3hq2B1 ILE 362 HD13 -1.28 -0.02 -0.15 -0.04 0.88 -0.62 3hq2B1 ARG 363 H -0.38 0.60 -0.10 -0.55 8.46 8.02 3hq2B1 ARG 363 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 3hq2B1 ARG 363 HB2 -0.37 0.12 0.14 -0.04 1.90 1.75 3hq2B1 ARG 363 HB3 -0.12 -0.13 0.01 -0.04 1.80 1.52 3hq2B1 ARG 363 HG2 -0.35 -0.05 0.02 -0.04 1.67 1.25 3hq2B1 ARG 363 HG3 -0.54 0.15 0.07 -0.04 1.67 1.31 3hq2B1 ARG 363 HD2 -1.06 0.04 -0.09 -0.04 3.22 2.07 3hq2B1 ARG 363 HD3 -3.43 -0.11 -0.02 -0.04 3.22 -0.37 3hq2B1 TYR 364 H 0.04 0.77 -0.13 -0.55 8.29 8.42 3hq2B1 TYR 364 HA 0.26 -0.08 0.32 -0.75 4.56 4.31 3hq2B1 TYR 364 HB2 0.14 -0.07 -0.01 -0.04 3.06 3.08 3hq2B1 TYR 364 HB3 -0.14 0.21 0.15 -0.04 2.98 3.15 3hq2B1 TYR 364 HD2 0.29 0.04 -0.05 -0.04 7.15 7.38 3hq2B1 TYR 364 HE2 0.30 -0.01 -0.10 -0.04 6.85 6.99 3hq2B1 GLU 365 H -0.06 0.69 -0.13 -0.55 8.60 8.55 3hq2B1 GLU 365 HA -0.45 -0.02 0.45 -0.75 4.29 3.51 3hq2B1 GLU 365 HB2 -0.09 0.18 0.14 -0.04 2.09 2.28 3hq2B1 GLU 365 HB3 -0.06 -0.02 -0.04 -0.04 1.99 1.82 3hq2B1 GLU 365 HG2 -0.05 -0.05 -0.00 -0.04 2.34 2.20 3hq2B1 GLU 365 HG3 0.08 -0.02 0.00 -0.04 2.34 2.36 3hq2B1 ILE 366 H -0.01 0.61 -0.07 -0.55 8.25 8.22 3hq2B1 ILE 366 HA 0.04 0.03 0.38 -0.75 4.18 3.88 3hq2B1 ILE 366 HB 0.34 0.06 0.14 -0.04 1.89 2.39 3hq2B1 ILE 366 HG12 0.09 -0.04 -0.05 -0.04 1.49 1.45 3hq2B1 ILE 366 HG13 -0.03 0.29 0.09 -0.04 1.21 1.51 3hq2B1 ILE 366 HG23 0.42 -0.03 -0.12 -0.04 0.93 1.16 3hq2B1 ILE 366 HD13 0.09 -0.01 -0.06 -0.04 0.88 0.86 3hq2B1 GLU 367 H 0.18 0.67 -0.17 -0.55 8.60 8.74 3hq2B1 GLU 367 HA 0.15 -0.01 0.38 -0.75 4.29 4.06 3hq2B1 GLU 367 HB2 0.20 0.15 0.11 -0.04 2.09 2.51 3hq2B1 GLU 367 HB3 0.53 -0.08 -0.02 -0.04 1.99 2.38 3hq2B1 GLU 367 HG2 0.78 -0.03 -0.00 -0.04 2.34 3.04 3hq2B1 GLU 367 HG3 0.77 0.29 0.07 -0.04 2.34 3.43 3hq2B1 LYS 368 H -0.43 0.58 -0.17 -0.55 8.42 7.85 3hq2B1 LYS 368 HA -0.79 -0.09 0.33 -0.75 4.32 3.03 3hq2B1 LYS 368 HB2 -0.86 0.05 0.11 -0.04 1.87 1.13 3hq2B1 LYS 368 HB3 -0.41 0.18 0.13 -0.04 1.79 1.64 3hq2B1 LYS 368 HG2 -0.28 0.04 -0.11 -0.04 1.46 1.08 3hq2B1 LYS 368 HG3 -0.62 -0.13 0.06 -0.04 1.46 0.73 3hq2B1 LYS 368 HD2 -0.22 -0.04 -0.02 -0.04 1.69 1.38 3hq2B1 LYS 368 HD3 -0.35 -0.06 -0.01 -0.04 1.68 1.21 3hq2B1 LYS 368 HE2 -0.43 0.04 -0.01 -0.04 2.99 2.55 3hq2B1 LYS 368 HE3 -0.14 0.04 -0.04 -0.04 2.99 2.81 3hq2B1 ALA 369 H -0.14 0.45 -0.52 -0.55 8.40 7.64 3hq2B1 ALA 369 HA -0.04 0.05 0.46 -0.75 4.34 4.06 3hq2B1 ALA 369 HB3 -0.05 0.04 0.04 -0.04 1.41 1.41 3hq2B1 ILE 370 H -0.14 0.66 0.11 -0.55 8.25 8.33 3hq2B1 ILE 370 HA -0.27 -0.00 0.32 -0.75 4.18 3.48 3hq2B1 ILE 370 HB -0.59 0.06 0.08 -0.04 1.89 1.40 3hq2B1 ILE 370 HG12 -0.23 -0.04 -0.05 -0.04 1.49 1.12 3hq2B1 ILE 370 HG13 -0.14 0.26 0.01 -0.04 1.21 1.31 3hq2B1 ILE 370 HG23 -0.99 -0.01 -0.09 -0.04 0.93 -0.20 3hq2B1 ILE 370 HD13 -0.43 -0.03 -0.10 -0.04 0.88 0.28 3hq2B1 PHE 371 H -0.02 0.41 -0.60 -0.55 8.34 7.58 3hq2B1 PHE 371 HA -0.05 0.23 1.01 -0.75 4.62 5.06 3hq2B1 PHE 371 HB2 0.15 0.01 -0.02 -0.04 3.15 3.25 3hq2B1 PHE 371 HB3 0.10 -0.01 0.04 -0.04 3.06 3.14 3hq2B1 PHE 371 HD2 0.02 0.14 -0.07 -0.04 7.28 7.33 3hq2B1 PHE 371 HE2 -0.12 -0.04 -0.07 -0.04 7.38 7.11 3hq2B1 PHE 371 HZ -1.55 -0.00 -0.07 -0.04 7.32 5.66 3hq2B1 SER 372 H 0.03 0.62 -0.14 -0.55 8.46 8.42 3hq2B1 SER 372 HA -0.01 0.15 0.82 -0.75 4.49 4.70 3hq2B1 SER 372 HB2 0.03 -0.03 0.22 -0.04 3.95 4.14 3hq2B1 SER 372 HB3 0.18 -0.10 0.10 -0.04 3.93 4.07 3hq2B1 ASN 373 H -0.05 0.15 -0.40 -0.55 8.53 7.69 3hq2B1 ASN 373 HA -0.09 0.07 0.25 -0.75 4.76 4.23 3hq2B1 ASN 373 HB2 -0.03 0.11 -0.12 -0.04 2.88 2.80 3hq2B1 ASN 373 HB3 -0.05 -0.04 0.14 -0.04 2.79 2.80 3hq2B1 ASN 373 HD21 -0.01 0.03 -0.09 -0.04 7.03 6.92 3hq2B1 ASN 373 HD22 -0.02 0.03 -0.22 -0.04 7.74 7.49 3hq2B1 GLU 374 H -0.05 0.34 -0.28 -0.55 8.60 8.07 3hq2B1 GLU 374 HA -0.02 0.20 0.71 -0.75 4.29 4.43 3hq2B1 GLU 374 HB2 -0.03 -0.09 -0.06 -0.04 2.09 1.87 3hq2B1 GLU 374 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 3hq2B1 GLU 374 HG2 0.00 0.11 -0.08 -0.04 2.34 2.33 3hq2B1 GLU 374 HG3 0.00 0.02 -0.11 -0.04 2.34 2.21 3hq2B1 VAL 375 H -0.08 0.19 -0.22 -0.55 8.24 7.57 3hq2B1 VAL 375 HA -0.03 0.16 0.71 -0.75 4.13 4.21 3hq2B1 VAL 375 HB -0.02 0.09 -0.25 -0.04 2.12 1.90 3hq2B1 VAL 375 HG13 -0.08 -0.02 -0.23 -0.04 0.97 0.60 3hq2B1 VAL 375 HG23 0.00 0.02 -0.21 -0.04 0.95 0.72 3hq2B1 SER 376 H -0.02 0.12 0.08 -0.55 8.46 8.09 3hq2B1 SER 376 HA -0.07 0.27 0.77 -0.75 4.49 4.71 3hq2B1 SER 376 HB2 -0.03 0.00 0.11 -0.04 3.95 4.00 3hq2B1 SER 376 HB3 -0.03 0.15 0.02 -0.04 3.93 4.03 3hq2B1 VAL 377 H -0.04 0.24 0.14 -0.55 8.24 8.04 3hq2B1 VAL 377 HA 0.03 0.09 0.30 -0.75 4.13 3.80 3hq2B1 VAL 377 HB 0.01 -0.01 0.08 -0.04 2.12 2.15 3hq2B1 VAL 377 HG13 0.10 0.03 -0.08 -0.04 0.97 0.98 3hq2B1 VAL 377 HG23 -0.07 0.02 0.02 -0.04 0.95 0.88 3hq2B1 GLU 378 H 0.03 0.06 -0.29 -0.55 8.60 7.85 3hq2B1 GLU 378 HA 0.14 0.10 0.39 -0.75 4.29 4.16 3hq2B1 GLU 378 HB2 0.04 0.02 0.06 -0.04 2.09 2.16 3hq2B1 GLU 378 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 3hq2B1 GLU 378 HG2 0.03 0.02 -0.17 -0.04 2.34 2.17 3hq2B1 GLU 378 HG3 0.06 -0.00 0.04 -0.04 2.34 2.40 3hq2B1 ASP 379 H 0.02 0.19 -0.24 -0.55 8.40 7.81 3hq2B1 ASP 379 HA 0.00 0.16 0.72 -0.75 4.63 4.76 3hq2B1 ASP 379 HB2 0.01 -0.02 0.07 -0.04 2.71 2.72 3hq2B1 ASP 379 HB3 0.01 0.01 0.15 -0.04 2.70 2.83 3hq2B1 LEU 380 H 0.04 0.37 -0.43 -0.55 8.37 7.81 3hq2B1 LEU 380 HA 0.11 0.04 0.42 -0.75 4.35 4.16 3hq2B1 LEU 380 HB2 0.13 0.27 0.14 -0.04 1.64 2.14 3hq2B1 LEU 380 HB3 0.24 -0.06 -0.05 -0.04 1.64 1.72 3hq2B1 LEU 380 HG 0.02 0.12 -0.21 -0.04 1.64 1.53 3hq2B1 LEU 380 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3hq2B1 LEU 380 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.87 3hq2B1 PRO 381 HA -0.07 -0.01 0.43 -0.51 4.44 4.27 3hq2B1 PRO 381 HB2 -0.22 0.09 0.03 -0.04 2.28 2.13 3hq2B1 PRO 381 HB3 -0.36 -0.02 0.07 -0.04 2.02 1.67 3hq2B1 PRO 381 HG2 -0.98 0.07 0.06 -0.04 2.03 1.14 3hq2B1 PRO 381 HG3 -1.43 -0.03 0.06 -0.04 2.03 0.60 3hq2B1 PRO 381 HD2 -0.17 0.30 -0.07 -0.04 3.68 3.70 3hq2B1 PRO 381 HD3 -0.22 0.23 0.11 -0.04 3.65 3.74 3hq2B1 SER 382 H -0.02 0.18 -0.36 -0.55 8.46 7.71 3hq2B1 SER 382 HA 0.03 0.07 0.40 -0.75 4.49 4.22 3hq2B1 SER 382 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 3hq2B1 SER 382 HB3 0.02 0.12 0.09 -0.04 3.93 4.12 3hq2B1 LEU 383 H 0.08 0.51 -0.10 -0.55 8.37 8.31 3hq2B1 LEU 383 HA 0.06 0.03 0.45 -0.75 4.35 4.14 3hq2B1 LEU 383 HB2 0.06 0.04 0.10 -0.04 1.64 1.80 3hq2B1 LEU 383 HB3 0.14 0.04 0.18 -0.04 1.64 1.96 3hq2B1 LEU 383 HG 0.10 -0.03 -0.18 -0.04 1.64 1.49 3hq2B1 LEU 383 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 3hq2B1 LEU 383 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 3hq2B1 TRP 384 H 0.32 0.82 -0.05 -0.55 7.97 8.51 3hq2B1 TRP 384 HA 0.13 -0.01 0.38 -0.75 4.62 4.37 3hq2B1 TRP 384 HB2 0.11 -0.01 0.07 -0.04 3.23 3.37 3hq2B1 TRP 384 HB3 -0.00 0.08 0.25 -0.04 3.23 3.51 3hq2B1 TRP 384 HD1 -0.17 0.06 -0.20 -0.04 7.22 6.87 3hq2B1 TRP 384 HE1 -0.63 0.16 -0.12 -0.04 10.20 9.56 3hq2B1 TRP 384 HE3 0.27 -0.01 -0.03 -0.04 7.59 7.79 3hq2B1 TRP 384 HZ2 -0.13 0.08 -0.09 -0.04 7.44 7.27 3hq2B1 TRP 384 HZ3 -0.43 -0.05 -0.01 -0.04 7.13 6.60 3hq2B1 TRP 384 HH2 -0.37 -0.06 -0.02 -0.04 7.19 6.70 3hq2B1 ASN 385 H 0.29 0.70 0.03 -0.55 8.53 9.00 3hq2B1 ASN 385 HA 0.19 -0.02 0.39 -0.75 4.76 4.57 3hq2B1 ASN 385 HB2 0.08 0.08 0.15 -0.04 2.88 3.16 3hq2B1 ASN 385 HB3 0.07 -0.01 0.04 -0.04 2.79 2.85 3hq2B1 ASN 385 HD21 -0.05 -0.11 -0.07 -0.04 7.03 6.77 3hq2B1 ASN 385 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.63 3hq2B1 GLN 386 H 0.09 0.46 -0.35 -0.55 8.47 8.12 3hq2B1 GLN 386 HA 0.04 0.02 0.41 -0.75 4.36 4.07 3hq2B1 GLN 386 HB2 0.03 0.08 0.14 -0.04 2.15 2.36 3hq2B1 GLN 386 HB3 0.03 0.09 0.16 -0.04 2.02 2.26 3hq2B1 GLN 386 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 3hq2B1 GLN 386 HG3 -0.01 -0.04 -0.17 -0.04 2.39 2.13 3hq2B1 GLN 386 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 3hq2B1 GLN 386 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 3hq2B1 LYS 387 H 0.03 0.59 -0.01 -0.55 8.42 8.47 3hq2B1 LYS 387 HA 0.03 -0.01 0.46 -0.75 4.32 4.04 3hq2B1 LYS 387 HB2 -0.14 0.15 0.19 -0.04 1.87 2.02 3hq2B1 LYS 387 HB3 -0.06 -0.09 0.05 -0.04 1.79 1.65 3hq2B1 LYS 387 HG2 0.01 0.17 0.14 -0.04 1.46 1.74 3hq2B1 LYS 387 HG3 -0.05 -0.06 0.03 -0.04 1.46 1.35 3hq2B1 LYS 387 HD2 0.10 -0.03 0.02 -0.04 1.69 1.74 3hq2B1 LYS 387 HD3 0.09 -0.02 0.02 -0.04 1.68 1.74 3hq2B1 LYS 387 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 3hq2B1 LYS 387 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.82 3hq2B1 TYR 388 H 0.12 0.48 -0.12 -0.55 8.29 8.22 3hq2B1 TYR 388 HA -0.13 -0.03 0.39 -0.75 4.56 4.04 3hq2B1 TYR 388 HB2 -0.02 0.07 0.14 -0.04 3.06 3.21 3hq2B1 TYR 388 HB3 0.08 0.13 -0.03 -0.04 2.98 3.12 3hq2B1 TYR 388 HD2 -0.31 0.05 -0.05 -0.04 7.15 6.80 3hq2B1 TYR 388 HE2 -0.50 0.01 -0.01 -0.04 6.85 6.31 3hq2B1 GLN 389 H 0.07 0.34 -0.45 -0.55 8.47 7.89 3hq2B1 GLN 389 HA 0.04 -0.03 0.49 -0.75 4.36 4.10 3hq2B1 GLN 389 HB2 0.06 0.03 -0.03 -0.04 2.15 2.17 3hq2B1 GLN 389 HB3 0.02 0.22 0.20 -0.04 2.02 2.42 3hq2B1 GLN 389 HG2 0.01 -0.05 -0.08 -0.04 2.40 2.23 3hq2B1 GLN 389 HG3 -0.02 -0.00 -0.24 -0.04 2.39 2.08 3hq2B1 GLN 389 HE21 0.04 0.14 -0.43 -0.04 6.97 6.68 3hq2B1 GLN 389 HE22 0.06 0.00 -0.41 -0.04 7.69 7.30 3hq2B1 ASP 390 H -0.06 0.45 0.06 -0.55 8.40 8.30 3hq2B1 ASP 390 HA -0.17 0.04 0.41 -0.75 4.63 4.15 3hq2B1 ASP 390 HB2 -0.32 0.05 0.19 -0.04 2.71 2.59 3hq2B1 ASP 390 HB3 -0.49 -0.05 0.03 -0.04 2.70 2.15 3hq2B1 TYR 391 H -0.03 0.46 -0.14 -0.55 8.29 8.02 3hq2B1 TYR 391 HA -0.13 0.20 0.87 -0.75 4.56 4.74 3hq2B1 TYR 391 HB2 -0.33 0.04 0.01 -0.04 3.06 2.73 3hq2B1 TYR 391 HB3 -0.24 -0.06 0.03 -0.04 2.98 2.67 3hq2B1 TYR 391 HD2 -0.18 0.16 0.03 -0.04 7.15 7.12 3hq2B1 TYR 391 HE2 -0.10 -0.03 -0.03 -0.04 6.85 6.65 3hq2B1 LEU 392 H -0.07 0.34 -0.10 -0.55 8.37 7.99 3hq2B1 LEU 392 HA -0.10 0.20 0.97 -0.75 4.35 4.66 3hq2B1 LEU 392 HB2 -0.09 0.24 0.12 -0.04 1.64 1.86 3hq2B1 LEU 392 HB3 -0.11 -0.08 0.08 -0.04 1.64 1.49 3hq2B1 LEU 392 HG -0.37 -0.11 -0.31 -0.04 1.64 0.80 3hq2B1 LEU 392 HD13 -0.63 -0.02 -0.05 -0.04 0.93 0.20 3hq2B1 LEU 392 HD23 -0.20 0.03 0.00 -0.04 0.89 0.68 3hq2B1 GLY 393 H -0.05 0.28 0.00 -0.55 8.43 8.13 3hq2B1 GLY 393 HA2 -0.02 0.11 0.38 -0.51 4.01 3.97 3hq2B1 GLY 393 HA3 -0.04 0.02 0.35 -0.51 4.01 3.83 3hq2B1 ILE 394 H 0.05 0.28 -0.34 -0.55 8.25 7.69 3hq2B1 ILE 394 HA 0.08 0.16 0.77 -0.75 4.18 4.44 3hq2B1 ILE 394 HB -0.07 -0.09 -0.11 -0.04 1.89 1.59 3hq2B1 ILE 394 HG12 0.01 0.04 -0.27 -0.04 1.49 1.23 3hq2B1 ILE 394 HG13 0.28 -0.08 -0.39 -0.04 1.21 0.98 3hq2B1 ILE 394 HG23 -0.13 0.09 -0.24 -0.04 0.93 0.61 3hq2B1 ILE 394 HD13 -0.45 0.03 -0.46 -0.04 0.88 -0.04 3hq2B1 THR 395 H 0.30 0.20 0.03 -0.55 8.28 8.26 3hq2B1 THR 395 HA 0.20 0.27 0.90 -0.75 4.39 5.01 3hq2B1 THR 395 HB 0.08 -0.04 0.01 -0.04 4.32 4.33 3hq2B1 THR 395 HG23 0.03 0.03 -0.17 -0.04 1.22 1.07 3hq2B1 PRO 396 HA -1.27 -0.02 0.39 -0.51 4.44 3.03 3hq2B1 PRO 396 HB2 -0.16 -0.05 0.03 -0.04 2.28 2.06 3hq2B1 PRO 396 HB3 -0.38 0.05 -0.14 -0.04 2.02 1.51 3hq2B1 PRO 396 HG2 0.03 -0.04 0.03 -0.04 2.03 2.00 3hq2B1 PRO 396 HG3 -0.27 0.13 -0.00 -0.04 2.03 1.85 3hq2B1 PRO 396 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 3hq2B1 PRO 396 HD3 0.17 0.28 0.15 -0.04 3.65 4.21 3hq2B1 GLN 397 H -0.45 0.08 0.20 -0.55 8.47 7.75 3hq2B1 GLN 397 HA -0.10 0.21 0.73 -0.75 4.36 4.44 3hq2B1 GLN 397 HB2 -0.09 -0.05 0.09 -0.04 2.15 2.06 3hq2B1 GLN 397 HB3 -0.05 -0.00 0.07 -0.04 2.02 1.99 3hq2B1 GLN 397 HG2 -0.01 0.07 0.05 -0.04 2.40 2.47 3hq2B1 GLN 397 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 3hq2B1 GLN 397 HE21 0.01 -0.07 -0.20 -0.04 6.97 6.67 3hq2B1 GLN 397 HE22 0.02 0.54 -0.12 -0.04 7.69 8.09 3hq2B1 THR 398 H -0.22 0.05 0.04 -0.55 8.28 7.60 3hq2B1 THR 398 HA -0.08 0.29 0.89 -0.75 4.39 4.73 3hq2B1 THR 398 HB -0.07 0.03 0.14 -0.04 4.32 4.38 3hq2B1 THR 398 HG23 -0.06 0.04 -0.15 -0.04 1.22 1.01 3hq2B1 ASP 399 H -0.07 0.33 0.15 -0.55 8.40 8.26 3hq2B1 ASP 399 HA -0.14 0.05 0.42 -0.75 4.63 4.21 3hq2B1 ASP 399 HB2 -0.02 0.13 -0.13 -0.04 2.71 2.65 3hq2B1 ASP 399 HB3 0.03 -0.04 -0.11 -0.04 2.70 2.54 3hq2B1 ALA 400 H -0.09 0.14 -0.14 -0.55 8.40 7.76 3hq2B1 ALA 400 HA -0.12 0.10 0.28 -0.75 4.34 3.85 3hq2B1 ALA 400 HB3 -0.09 0.05 0.02 -0.04 1.41 1.35 3hq2B1 GLU 401 H -0.13 0.06 -0.38 -0.55 8.60 7.61 3hq2B1 GLU 401 HA -0.03 0.20 0.67 -0.75 4.29 4.38 3hq2B1 GLU 401 HB2 -0.04 -0.00 0.07 -0.04 2.09 2.07 3hq2B1 GLU 401 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.93 3hq2B1 GLU 401 HG2 -0.17 -0.10 0.01 -0.04 2.34 2.04 3hq2B1 GLU 401 HG3 -0.37 0.09 -0.14 -0.04 2.34 1.88 3hq2B1 GLY 402 H -0.20 0.05 -0.61 -0.55 8.43 7.12 3hq2B1 GLY 402 HA2 -0.15 0.23 0.74 -0.51 4.01 4.32 3hq2B1 GLY 402 HA3 -0.31 -0.04 0.37 -0.51 4.01 3.52 3hq2B1 ILE 403 H -0.84 0.11 0.13 -0.55 8.25 7.11 3hq2B1 ILE 403 HA -2.92 0.08 0.34 -0.75 4.18 0.92 3hq2B1 ILE 403 HB -0.66 -0.01 0.12 -0.04 1.89 1.30 3hq2B1 ILE 403 HG12 0.11 0.03 -0.10 -0.04 1.49 1.48 3hq2B1 ILE 403 HG13 -0.31 0.01 0.02 -0.04 1.21 0.89 3hq2B1 ILE 403 HG23 -0.17 0.00 -0.06 -0.04 0.93 0.66 3hq2B1 ILE 403 HD13 0.30 -0.01 -0.16 -0.04 0.88 0.97 3hq2B1 LEU 404 H -0.24 0.25 -0.26 -0.55 8.37 7.58 3hq2B1 LEU 404 HA 0.11 0.05 0.39 -0.75 4.35 4.15 3hq2B1 LEU 404 HB2 -0.09 0.20 -0.25 -0.04 1.64 1.46 3hq2B1 LEU 404 HB3 -0.11 -0.00 -0.08 -0.04 1.64 1.40 3hq2B1 LEU 404 HG 0.16 -0.09 -0.13 -0.04 1.64 1.53 3hq2B1 LEU 404 HD13 -0.03 -0.05 -0.60 -0.04 0.93 0.21 3hq2B1 LEU 404 HD23 0.28 -0.00 -0.11 -0.04 0.89 1.02 3hq2B1 GLN 405 H -0.22 0.42 -0.53 -0.55 8.47 7.59 3hq2B1 GLN 405 HA 0.05 0.15 0.36 -0.75 4.36 4.17 3hq2B1 GLN 405 HB2 -0.01 0.05 -0.06 -0.04 2.15 2.08 3hq2B1 GLN 405 HB3 -0.07 0.10 0.03 -0.04 2.02 2.04 3hq2B1 GLN 405 HG2 0.09 -0.08 -0.30 -0.04 2.40 2.07 3hq2B1 GLN 405 HG3 0.09 -0.04 -0.05 -0.04 2.39 2.34 3hq2B1 GLN 405 HE21 0.26 0.22 0.17 -0.04 6.97 7.58 3hq2B1 GLN 405 HE22 0.11 0.21 -0.08 -0.04 7.69 7.89 3hq2B1 ASP 406 H -0.09 0.14 -0.15 -0.55 8.40 7.74 3hq2B1 ASP 406 HA 0.05 0.24 0.90 -0.75 4.63 5.07 3hq2B1 ASP 406 HB2 -0.05 -0.00 0.04 -0.04 2.71 2.65 3hq2B1 ASP 406 HB3 0.13 -0.16 0.04 -0.04 2.70 2.67 3hq2B1 VAL 407 H -1.03 0.20 0.13 -0.55 8.24 7.00 3hq2B1 VAL 407 HA -2.49 0.17 0.54 -0.75 4.13 1.59 3hq2B1 VAL 407 HB -1.53 0.09 0.04 -0.04 2.12 0.67 3hq2B1 VAL 407 HG13 -0.79 0.02 -0.11 -0.04 0.97 0.05 3hq2B1 VAL 407 HG23 -0.85 -0.00 -0.00 -0.04 0.95 0.06 3hq2B1 HIS 408 H -0.09 0.08 -0.17 -0.55 8.41 7.68 3hq2B1 HIS 408 HA -0.50 0.11 0.29 -0.75 4.63 3.77 3hq2B1 HIS 408 HB2 -0.71 -0.04 0.03 -0.04 3.26 2.50 3hq2B1 HIS 408 HB3 -0.76 0.14 0.02 -0.04 3.20 2.56 3hq2B1 HIS 408 HD2 -1.44 -0.02 -0.04 -0.04 6.97 5.43 3hq2B1 HIS 408 HE1 0.16 0.08 -0.00 -0.04 7.75 7.95 3hq2B1 TRP 409 H -0.22 0.16 -0.26 -0.55 7.97 7.10 3hq2B1 TRP 409 HA -0.71 0.08 0.29 -0.75 4.62 3.53 3hq2B1 TRP 409 HB2 0.07 0.05 0.01 -0.04 3.23 3.32 3hq2B1 TRP 409 HB3 0.21 0.03 -0.08 -0.04 3.23 3.35 3hq2B1 TRP 409 HD1 -0.47 0.06 -0.30 -0.04 7.22 6.47 3hq2B1 TRP 409 HE1 0.53 -0.06 -0.05 -0.04 10.20 10.58 3hq2B1 TRP 409 HE3 0.36 0.02 -0.06 -0.04 7.59 7.86 3hq2B1 TRP 409 HZ2 0.48 -0.01 -0.04 -0.04 7.44 7.84 3hq2B1 TRP 409 HZ3 0.23 -0.04 -0.05 -0.04 7.13 7.23 3hq2B1 TRP 409 HH2 0.56 -0.01 -0.05 -0.04 7.19 7.65 3hq2B1 ALA 410 H -0.32 0.14 -0.21 -0.55 8.40 7.47 3hq2B1 ALA 410 HA 0.35 -0.00 0.24 -0.75 4.34 4.17 3hq2B1 ALA 410 HB3 -0.57 0.04 -0.01 -0.04 1.41 0.83 3hq2B1 GLY 411 H -0.27 0.32 -0.50 -0.55 8.43 7.43 3hq2B1 GLY 411 HA2 -0.12 0.15 0.61 -0.51 4.01 4.14 3hq2B1 GLY 411 HA3 -0.20 -0.02 0.25 -0.51 4.01 3.53 3hq2B1 GLY 412 H -0.03 0.64 -0.38 -0.55 8.43 8.11 3hq2B1 GLY 412 HA2 0.28 0.00 0.29 -0.51 4.01 4.07 3hq2B1 GLY 412 HA3 0.20 0.10 0.54 -0.51 4.01 4.35 3hq2B1 ASP 413 H -0.12 0.40 -0.17 -0.55 8.40 7.97 3hq2B1 ASP 413 HA 0.32 0.20 0.50 -0.75 4.63 4.89 3hq2B1 ASP 413 HB2 -0.27 -0.01 0.16 -0.04 2.71 2.54 3hq2B1 ASP 413 HB3 -0.14 -0.13 0.03 -0.04 2.70 2.42 3hq2B1 PHE 414 H 0.46 0.53 0.14 -0.55 8.34 8.92 3hq2B1 PHE 414 HA 0.42 -0.02 0.67 -0.75 4.62 4.95 3hq2B1 PHE 414 HB2 0.17 0.12 0.07 -0.04 3.15 3.47 3hq2B1 PHE 414 HB3 0.19 -0.04 -0.04 -0.04 3.06 3.13 3hq2B1 PHE 414 HD2 0.30 0.07 -0.06 -0.04 7.28 7.55 3hq2B1 PHE 414 HE2 -0.63 0.01 -0.13 -0.04 7.38 6.59 3hq2B1 PHE 414 HZ -0.07 -0.01 -0.11 -0.04 7.32 7.09 3hq2B1 GLY 415 H 0.55 0.09 0.06 -0.55 8.43 8.59 3hq2B1 GLY 415 HA2 0.20 -0.04 0.18 -0.51 4.01 3.84 3hq2B1 GLY 415 HA3 0.11 0.26 0.32 -0.51 4.01 4.20 3hq2B1 TYR 416 H 0.01 0.11 -0.44 -0.55 8.29 7.42 3hq2B1 TYR 416 HA -1.01 0.15 0.42 -0.75 4.56 3.37 3hq2B1 TYR 416 HB2 -0.98 0.11 -0.18 -0.04 3.06 1.97 3hq2B1 TYR 416 HB3 -0.43 -0.04 0.05 -0.04 2.98 2.51 3hq2B1 TYR 416 HD2 -0.19 0.02 -0.34 -0.04 7.15 6.59 3hq2B1 TYR 416 HE2 -0.26 0.03 -0.10 -0.04 6.85 6.48 3hq2B1 PHE 417 H 0.08 0.12 -0.01 -0.55 8.34 7.97 3hq2B1 PHE 417 HA 0.62 0.04 0.26 -0.75 4.62 4.78 3hq2B1 PHE 417 HB2 0.29 -0.00 -0.02 -0.04 3.15 3.37 3hq2B1 PHE 417 HB3 0.18 0.04 -0.08 -0.04 3.06 3.15 3hq2B1 PHE 417 HD2 0.13 -0.00 -0.01 -0.04 7.28 7.36 3hq2B1 PHE 417 HE2 -0.77 0.03 -0.03 -0.04 7.38 6.57 3hq2B1 PHE 417 HZ -0.60 -0.06 -0.02 -0.04 7.32 6.60 3hq2B1 PRO 418 HA 0.37 0.01 0.41 -0.51 4.44 4.72 3hq2B1 PRO 418 HB2 0.23 0.12 -0.06 -0.04 2.28 2.53 3hq2B1 PRO 418 HB3 0.32 -0.01 0.02 -0.04 2.02 2.30 3hq2B1 PRO 418 HG2 0.54 0.07 -0.08 -0.04 2.03 2.52 3hq2B1 PRO 418 HG3 0.57 0.01 -0.05 -0.04 2.03 2.52 3hq2B1 PRO 418 HD2 0.31 0.33 -0.68 -0.04 3.68 3.60 3hq2B1 PRO 418 HD3 0.55 -0.01 -0.22 -0.04 3.65 3.94 3hq2B1 SER 419 H 0.11 0.83 -0.25 -0.55 8.46 8.60 3hq2B1 SER 419 HA 0.12 -0.05 0.32 -0.75 4.49 4.12 3hq2B1 SER 419 HB2 -0.36 0.20 -0.06 -0.04 3.95 3.70 3hq2B1 SER 419 HB3 -0.12 -0.09 -0.31 -0.04 3.93 3.37 3hq2B1 TYR 420 H 0.42 0.63 -0.38 -0.55 8.29 8.41 3hq2B1 TYR 420 HA 0.31 0.08 0.45 -0.75 4.56 4.65 3hq2B1 TYR 420 HB2 0.28 0.07 0.08 -0.04 3.06 3.45 3hq2B1 TYR 420 HB3 0.44 0.03 -0.09 -0.04 2.98 3.32 3hq2B1 TYR 420 HD2 0.46 0.06 0.01 -0.04 7.15 7.64 3hq2B1 TYR 420 HE2 0.33 -0.01 -0.08 -0.04 6.85 7.05 3hq2B1 ALA 421 H 0.37 0.25 -0.11 -0.55 8.40 8.37 3hq2B1 ALA 421 HA 0.38 0.08 0.36 -0.75 4.34 4.40 3hq2B1 ALA 421 HB3 0.37 0.02 0.09 -0.04 1.41 1.85 3hq2B1 LEU 422 H 0.23 0.49 -0.04 -0.55 8.37 8.50 3hq2B1 LEU 422 HA -0.01 0.00 0.30 -0.75 4.35 3.90 3hq2B1 LEU 422 HB2 0.18 0.02 0.06 -0.04 1.64 1.85 3hq2B1 LEU 422 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.51 3hq2B1 LEU 422 HG 0.10 0.10 -0.01 -0.04 1.64 1.79 3hq2B1 LEU 422 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 3hq2B1 LEU 422 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 3hq2B1 GLY 423 H 0.26 0.56 -0.33 -0.55 8.43 8.38 3hq2B1 GLY 423 HA2 0.46 0.04 0.28 -0.51 4.01 4.29 3hq2B1 GLY 423 HA3 0.29 0.08 0.16 -0.51 4.01 4.03 3hq2B1 TYR 424 H 0.40 0.54 -0.40 -0.55 8.29 8.29 3hq2B1 TYR 424 HA 0.22 0.02 0.40 -0.75 4.56 4.45 3hq2B1 TYR 424 HB2 0.26 0.14 0.12 -0.04 3.06 3.54 3hq2B1 TYR 424 HB3 0.20 0.02 0.08 -0.04 2.98 3.24 3hq2B1 TYR 424 HD2 0.26 -0.07 0.03 -0.04 7.15 7.34 3hq2B1 TYR 424 HE2 -0.05 0.09 -0.01 -0.04 6.85 6.84 3hq2B1 MET 425 H 0.20 0.49 -0.10 -0.55 8.47 8.51 3hq2B1 MET 425 HA 0.07 -0.03 0.44 -0.75 4.52 4.25 3hq2B1 MET 425 HB2 -0.10 0.13 0.15 -0.04 2.15 2.29 3hq2B1 MET 425 HB3 -0.04 -0.09 -0.09 -0.04 2.03 1.77 3hq2B1 MET 425 HG2 0.03 -0.05 0.01 -0.04 2.63 2.58 3hq2B1 MET 425 HG3 0.09 0.19 -0.01 -0.04 2.56 2.79 3hq2B1 MET 425 HE3 0.09 0.02 -0.28 -0.04 2.10 1.89 3hq2B1 TYR 426 H 0.10 0.69 -0.07 -0.55 8.29 8.47 3hq2B1 TYR 426 HA 0.05 -0.03 0.34 -0.75 4.56 4.16 3hq2B1 TYR 426 HB2 0.11 0.15 0.08 -0.04 3.06 3.37 3hq2B1 TYR 426 HB3 0.06 0.02 -0.07 -0.04 2.98 2.95 3hq2B1 TYR 426 HD2 0.07 0.06 -0.24 -0.04 7.15 7.00 3hq2B1 TYR 426 HE2 0.06 -0.07 -0.16 -0.04 6.85 6.63 3hq2B1 ALA 427 H 0.28 0.53 -0.26 -0.55 8.40 8.41 3hq2B1 ALA 427 HA 0.16 0.05 0.40 -0.75 4.34 4.19 3hq2B1 ALA 427 HB3 0.33 0.05 0.07 -0.04 1.41 1.81 3hq2B1 ALA 428 H 0.10 0.48 -0.19 -0.55 8.40 8.25 3hq2B1 ALA 428 HA -0.56 0.04 0.38 -0.75 4.34 3.45 3hq2B1 ALA 428 HB3 0.13 0.03 -0.03 -0.04 1.41 1.49 3hq2B1 GLN 429 H -0.04 0.53 -0.13 -0.55 8.47 8.29 3hq2B1 GLN 429 HA -0.64 -0.02 0.45 -0.75 4.36 3.39 3hq2B1 GLN 429 HB2 -0.03 -0.03 0.11 -0.04 2.15 2.16 3hq2B1 GLN 429 HB3 -0.03 0.08 0.08 -0.04 2.02 2.10 3hq2B1 GLN 429 HG2 -0.23 0.06 -0.10 -0.04 2.40 2.09 3hq2B1 GLN 429 HG3 -1.01 -0.05 0.06 -0.04 2.39 1.35 3hq2B1 GLN 429 HE21 0.09 0.27 -0.44 -0.04 6.97 6.85 3hq2B1 GLN 429 HE22 0.01 0.01 -0.12 -0.04 7.69 7.55 3hq2B1 LEU 430 H -0.07 0.67 -0.09 -0.55 8.37 8.33 3hq2B1 LEU 430 HA 0.00 0.04 0.37 -0.75 4.35 4.00 3hq2B1 LEU 430 HB2 0.01 0.08 0.12 -0.04 1.64 1.80 3hq2B1 LEU 430 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.51 3hq2B1 LEU 430 HG 0.08 0.15 0.00 -0.04 1.64 1.83 3hq2B1 LEU 430 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 3hq2B1 LEU 430 HD23 0.16 -0.01 -0.10 -0.04 0.89 0.91 3hq2B1 LYS 431 H -0.33 0.63 -0.17 -0.55 8.42 8.00 3hq2B1 LYS 431 HA -0.23 0.02 0.37 -0.75 4.32 3.72 3hq2B1 LYS 431 HB2 -1.08 0.00 0.11 -0.04 1.87 0.86 3hq2B1 LYS 431 HB3 -0.86 0.12 0.21 -0.04 1.79 1.22 3hq2B1 LYS 431 HG2 -0.45 -0.03 -0.02 -0.04 1.46 0.91 3hq2B1 LYS 431 HG3 -0.37 -0.01 -0.41 -0.04 1.46 0.64 3hq2B1 LYS 431 HD2 -0.65 -0.05 0.03 -0.04 1.69 0.98 3hq2B1 LYS 431 HD3 -0.76 0.06 0.04 -0.04 1.68 0.97 3hq2B1 LYS 431 HE2 -0.31 0.01 -0.01 -0.04 2.99 2.64 3hq2B1 LYS 431 HE3 -0.38 -0.03 -0.06 -0.04 2.99 2.48 3hq2B1 GLN 432 H -0.30 0.45 -0.09 -0.55 8.47 7.98 3hq2B1 GLN 432 HA -0.17 0.03 0.46 -0.75 4.36 3.92 3hq2B1 GLN 432 HB2 -0.03 -0.04 0.04 -0.04 2.15 2.08 3hq2B1 GLN 432 HB3 -0.05 -0.00 0.13 -0.04 2.02 2.05 3hq2B1 GLN 432 HG2 -0.43 -0.11 0.07 -0.04 2.40 1.88 3hq2B1 GLN 432 HG3 -0.40 0.22 0.21 -0.04 2.39 2.37 3hq2B1 GLN 432 HE21 -0.22 0.02 0.03 -0.04 6.97 6.76 3hq2B1 GLN 432 HE22 -0.69 0.06 0.13 -0.04 7.69 7.15 3hq2B1 LYS 433 H -0.23 0.46 -0.12 -0.55 8.42 7.98 3hq2B1 LYS 433 HA -0.05 -0.01 0.41 -0.75 4.32 3.91 3hq2B1 LYS 433 HB2 -0.07 -0.03 0.16 -0.04 1.87 1.89 3hq2B1 LYS 433 HB3 0.00 0.10 0.10 -0.04 1.79 1.95 3hq2B1 LYS 433 HG2 0.19 0.22 0.17 -0.04 1.46 2.00 3hq2B1 LYS 433 HG3 0.31 -0.05 -0.08 -0.04 1.46 1.60 3hq2B1 LYS 433 HD2 0.05 -0.12 0.17 -0.04 1.69 1.75 3hq2B1 LYS 433 HD3 0.04 0.04 0.13 -0.04 1.68 1.84 3hq2B1 LYS 433 HE2 0.09 0.17 0.02 -0.04 2.99 3.23 3hq2B1 LYS 433 HE3 0.13 -0.08 0.06 -0.04 2.99 3.05 3hq2B1 MET 434 H -0.45 0.42 -0.47 -0.55 8.47 7.42 3hq2B1 MET 434 HA -0.85 0.02 0.46 -0.75 4.52 3.40 3hq2B1 MET 434 HB2 -1.75 0.06 0.07 -0.04 2.15 0.49 3hq2B1 MET 434 HB3 -0.63 0.22 0.14 -0.04 2.03 1.72 3hq2B1 MET 434 HG2 -0.46 -0.06 -0.13 -0.04 2.63 1.93 3hq2B1 MET 434 HG3 -1.75 -0.04 0.04 -0.04 2.56 0.76 3hq2B1 MET 434 HE3 -0.61 0.00 -0.06 -0.04 2.10 1.40 3hq2B1 LEU 435 H -0.23 0.47 -0.31 -0.55 8.37 7.75 3hq2B1 LEU 435 HA -0.09 0.07 0.19 -0.75 4.35 3.77 3hq2B1 LEU 435 HB2 -0.10 0.33 0.21 -0.04 1.64 2.04 3hq2B1 LEU 435 HB3 -0.05 -0.09 -0.02 -0.04 1.64 1.45 3hq2B1 LEU 435 HG -0.24 0.15 0.08 -0.04 1.64 1.59 3hq2B1 LEU 435 HD13 -0.09 -0.03 0.04 -0.04 0.93 0.81 3hq2B1 LEU 435 HD23 -0.06 0.00 0.08 -0.04 0.89 0.87 3hq2B1 GLU 436 H -0.04 0.32 -0.33 -0.55 8.60 8.00 3hq2B1 GLU 436 HA 0.01 -0.01 0.37 -0.75 4.29 3.91 3hq2B1 GLU 436 HB2 0.06 0.21 0.15 -0.04 2.09 2.47 3hq2B1 GLU 436 HB3 0.05 -0.04 -0.00 -0.04 1.99 1.95 3hq2B1 GLU 436 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 3hq2B1 GLU 436 HG3 0.01 0.01 0.07 -0.04 2.34 2.38 3hq2B1 ASP 437 H 0.07 0.25 -0.20 -0.55 8.40 7.96 3hq2B1 ASP 437 HA 0.09 0.05 0.56 -0.75 4.63 4.58 3hq2B1 ASP 437 HB2 0.29 0.08 0.07 -0.04 2.71 3.11 3hq2B1 ASP 437 HB3 0.23 -0.07 0.07 -0.04 2.70 2.89 3hq2B1 LEU 438 H -0.02 0.55 -0.17 -0.55 8.37 8.18 3hq2B1 LEU 438 HA 0.04 0.13 0.88 -0.75 4.35 4.65 3hq2B1 LEU 438 HB2 0.00 0.10 0.06 -0.04 1.64 1.77 3hq2B1 LEU 438 HB3 0.06 -0.14 0.03 -0.04 1.64 1.54 3hq2B1 LEU 438 HG 0.10 0.01 -0.37 -0.04 1.64 1.33 3hq2B1 LEU 438 HD13 0.05 0.00 -0.21 -0.04 0.93 0.73 3hq2B1 LEU 438 HD23 0.06 0.04 -0.03 -0.04 0.89 0.93 3hq2B1 PRO 439 HA 0.02 0.08 0.52 -0.51 4.44 4.55 3hq2B1 PRO 439 HB2 0.02 -0.07 0.03 -0.04 2.28 2.21 3hq2B1 PRO 439 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 3hq2B1 PRO 439 HG2 0.02 -0.03 0.06 -0.04 2.03 2.03 3hq2B1 PRO 439 HG3 0.02 0.27 0.11 -0.04 2.03 2.38 3hq2B1 PRO 439 HD2 0.03 -0.02 0.04 -0.04 3.68 3.68 3hq2B1 PRO 439 HD3 0.03 0.21 -0.68 -0.04 3.65 3.16 3hq2B1 GLU 440 H 0.03 0.20 -0.26 -0.55 8.60 8.02 3hq2B1 GLU 440 HA 0.01 0.08 0.42 -0.75 4.29 4.04 3hq2B1 GLU 440 HB2 -0.02 -0.05 0.14 -0.04 2.09 2.12 3hq2B1 GLU 440 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 3hq2B1 GLU 440 HG2 -0.01 0.02 -0.24 -0.04 2.34 2.06 3hq2B1 GLU 440 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 3hq2B1 PHE 441 H 0.15 0.46 -0.91 -0.55 8.34 7.49 3hq2B1 PHE 441 HA -0.03 0.03 0.31 -0.75 4.62 4.18 3hq2B1 PHE 441 HB2 -0.06 0.32 0.14 -0.04 3.15 3.52 3hq2B1 PHE 441 HB3 -0.03 -0.13 0.16 -0.04 3.06 3.03 3hq2B1 PHE 441 HD2 -0.02 -0.02 -0.12 -0.04 7.28 7.08 3hq2B1 PHE 441 HE2 0.08 0.01 0.00 -0.04 7.38 7.44 3hq2B1 PHE 441 HZ 0.01 0.14 0.03 -0.04 7.32 7.45 3hq2B1 ASP 442 H 0.20 0.23 -0.00 -0.55 8.40 8.28 3hq2B1 ASP 442 HA 0.13 0.04 0.35 -0.75 4.63 4.39 3hq2B1 ASP 442 HB2 -0.28 0.03 0.02 -0.04 2.71 2.45 3hq2B1 ASP 442 HB3 -0.94 -0.04 0.06 -0.04 2.70 1.74 3hq2B1 ALA 443 H -0.06 0.12 -0.65 -0.55 8.40 7.27 3hq2B1 ALA 443 HA -0.08 0.02 0.42 -0.75 4.34 3.94 3hq2B1 ALA 443 HB3 -0.05 0.05 0.08 -0.04 1.41 1.45 3hq2B1 LEU 444 H -0.13 0.61 0.03 -0.55 8.37 8.34 3hq2B1 LEU 444 HA -0.16 -0.03 0.43 -0.75 4.35 3.85 3hq2B1 LEU 444 HB2 -0.33 0.16 0.23 -0.04 1.64 1.66 3hq2B1 LEU 444 HB3 -0.27 0.26 0.12 -0.04 1.64 1.71 3hq2B1 LEU 444 HG -0.10 0.10 -0.02 -0.04 1.64 1.58 3hq2B1 LEU 444 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.68 3hq2B1 LEU 444 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.75 3hq2B1 LEU 445 H -0.20 0.40 -0.12 -0.55 8.37 7.90 3hq2B1 LEU 445 HA -0.26 0.03 0.31 -0.75 4.35 3.67 3hq2B1 LEU 445 HB2 0.12 0.04 -0.11 -0.04 1.64 1.65 3hq2B1 LEU 445 HB3 0.25 -0.01 -0.15 -0.04 1.64 1.68 3hq2B1 LEU 445 HG -0.17 0.08 -0.04 -0.04 1.64 1.47 3hq2B1 LEU 445 HD13 0.38 -0.00 0.01 -0.04 0.93 1.27 3hq2B1 LEU 445 HD23 0.06 0.00 -0.03 -0.04 0.89 0.87 3hq2B1 GLU 446 H -0.05 0.35 -0.32 -0.55 8.60 8.04 3hq2B1 GLU 446 HA -0.05 0.13 0.49 -0.75 4.29 4.11 3hq2B1 GLU 446 HB2 -0.03 0.14 0.16 -0.04 2.09 2.32 3hq2B1 GLU 446 HB3 -0.00 -0.08 0.07 -0.04 1.99 1.94 3hq2B1 GLU 446 HG2 0.16 0.05 0.16 -0.04 2.34 2.66 3hq2B1 GLU 446 HG3 0.11 0.20 0.12 -0.04 2.34 2.73 3hq2B1 ARG 447 H -0.15 0.37 -0.33 -0.55 8.46 7.81 3hq2B1 ARG 447 HA -0.10 0.07 0.65 -0.75 4.34 4.20 3hq2B1 ARG 447 HB2 -0.13 0.07 0.14 -0.04 1.90 1.93 3hq2B1 ARG 447 HB3 -0.09 -0.07 0.12 -0.04 1.80 1.72 3hq2B1 ARG 447 HG2 -0.06 -0.04 -0.01 -0.04 1.67 1.53 3hq2B1 ARG 447 HG3 -0.07 0.17 0.01 -0.04 1.67 1.74 3hq2B1 ARG 447 HD2 -0.05 -0.03 0.00 -0.04 3.22 3.10 3hq2B1 ARG 447 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.06 3hq2B1 GLY 448 H -0.27 0.39 -0.47 -0.55 8.43 7.54 3hq2B1 GLY 448 HA2 -0.35 0.05 0.29 -0.51 4.01 3.49 3hq2B1 GLY 448 HA3 -0.16 -0.01 0.38 -0.51 4.01 3.70 3hq2B1 GLU 449 H -0.47 0.55 -0.17 -0.55 8.60 7.96 3hq2B1 GLU 449 HA -0.14 0.12 0.83 -0.75 4.29 4.34 3hq2B1 GLU 449 HB2 -0.10 0.10 -0.06 -0.04 2.09 1.98 3hq2B1 GLU 449 HB3 -0.18 0.00 0.14 -0.04 1.99 1.91 3hq2B1 GLU 449 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.25 3hq2B1 GLU 449 HG3 -0.04 -0.09 -0.19 -0.04 2.34 1.98 3hq2B1 PHE 450 H -0.07 0.24 0.10 -0.55 8.34 8.06 3hq2B1 PHE 450 HA -0.06 0.21 1.06 -0.75 4.62 5.08 3hq2B1 PHE 450 HB2 -0.10 0.17 0.01 -0.04 3.15 3.19 3hq2B1 PHE 450 HB3 -0.00 -0.03 0.10 -0.04 3.06 3.08 3hq2B1 PHE 450 HD2 -0.01 0.14 -0.11 -0.04 7.28 7.26 3hq2B1 PHE 450 HE2 0.22 -0.01 -0.12 -0.04 7.38 7.43 3hq2B1 PHE 450 HZ 0.47 0.05 -0.04 -0.04 7.32 7.76 3hq2B1 HIS 451 H 0.04 0.11 0.03 -0.55 8.41 8.06 3hq2B1 HIS 451 HA 0.13 0.11 0.45 -0.75 4.63 4.56 3hq2B1 HIS 451 HB2 0.05 0.03 0.04 -0.04 3.26 3.33 3hq2B1 HIS 451 HB3 0.06 0.01 0.04 -0.04 3.20 3.26 3hq2B1 HIS 451 HD2 0.07 0.02 0.00 -0.04 6.97 7.02 3hq2B1 HIS 451 HE1 0.07 0.06 0.04 -0.04 7.75 7.88 3hq2B1 PRO 452 HA 0.10 0.09 0.43 -0.51 4.44 4.55 3hq2B1 PRO 452 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 3hq2B1 PRO 452 HB3 0.05 0.07 0.01 -0.04 2.02 2.11 3hq2B1 PRO 452 HG2 0.00 0.09 -0.03 -0.04 2.03 2.05 3hq2B1 PRO 452 HG3 0.05 0.05 -0.02 -0.04 2.03 2.07 3hq2B1 PRO 452 HD2 0.03 0.17 -0.31 -0.04 3.68 3.53 3hq2B1 PRO 452 HD3 0.15 0.03 -0.01 -0.04 3.65 3.78 3hq2B1 ILE 453 H 0.06 0.18 -0.26 -0.55 8.25 7.68 3hq2B1 ILE 453 HA 0.09 0.06 0.35 -0.75 4.18 3.93 3hq2B1 ILE 453 HB 0.10 0.13 0.11 -0.04 1.89 2.19 3hq2B1 ILE 453 HG12 -0.07 0.00 -0.00 -0.04 1.49 1.39 3hq2B1 ILE 453 HG13 -0.10 -0.07 0.04 -0.04 1.21 1.04 3hq2B1 ILE 453 HG23 0.11 0.01 -0.14 -0.04 0.93 0.87 3hq2B1 ILE 453 HD13 -0.47 0.02 0.01 -0.04 0.88 0.39 3hq2B1 LYS 454 H 0.14 0.61 -0.04 -0.55 8.42 8.57 3hq2B1 LYS 454 HA 0.19 0.01 0.35 -0.75 4.32 4.12 3hq2B1 LYS 454 HB2 0.19 0.12 0.09 -0.04 1.87 2.24 3hq2B1 LYS 454 HB3 0.14 -0.03 0.15 -0.04 1.79 2.01 3hq2B1 LYS 454 HG2 0.15 -0.06 -0.21 -0.04 1.46 1.31 3hq2B1 LYS 454 HG3 0.20 -0.01 -0.02 -0.04 1.46 1.60 3hq2B1 LYS 454 HD2 0.09 0.12 0.01 -0.04 1.69 1.88 3hq2B1 LYS 454 HD3 0.13 -0.07 -0.02 -0.04 1.68 1.67 3hq2B1 LYS 454 HE2 0.11 -0.06 -0.05 -0.04 2.99 2.95 3hq2B1 LYS 454 HE3 0.08 0.05 -0.03 -0.04 2.99 3.05 3hq2B1 GLN 455 H 0.13 0.71 -0.17 -0.55 8.47 8.59 3hq2B1 GLN 455 HA 0.05 -0.02 0.37 -0.75 4.36 4.00 3hq2B1 GLN 455 HB2 0.08 -0.02 0.12 -0.04 2.15 2.29 3hq2B1 GLN 455 HB3 0.10 0.13 0.16 -0.04 2.02 2.36 3hq2B1 GLN 455 HG2 0.00 0.01 -0.31 -0.04 2.40 2.06 3hq2B1 GLN 455 HG3 0.00 -0.06 0.04 -0.04 2.39 2.33 3hq2B1 GLN 455 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 3hq2B1 GLN 455 HE22 0.02 0.03 -0.08 -0.04 7.69 7.62 3hq2B1 TRP 456 H 0.22 0.54 -0.26 -0.55 7.97 7.93 3hq2B1 TRP 456 HA -0.07 -0.01 0.39 -0.75 4.62 4.17 3hq2B1 TRP 456 HB2 -0.04 0.09 0.14 -0.04 3.23 3.38 3hq2B1 TRP 456 HB3 -0.12 0.10 0.12 -0.04 3.23 3.30 3hq2B1 TRP 456 HD1 -0.02 -0.01 -0.00 -0.04 7.22 7.14 3hq2B1 TRP 456 HE1 -0.03 -0.00 0.03 -0.04 10.20 10.16 3hq2B1 TRP 456 HE3 -0.27 0.01 -0.42 -0.04 7.59 6.87 3hq2B1 TRP 456 HZ2 -0.07 0.11 -0.13 -0.04 7.44 7.30 3hq2B1 TRP 456 HZ3 -0.23 -0.08 -0.10 -0.04 7.13 6.68 3hq2B1 TRP 456 HH2 -0.12 -0.01 -0.09 -0.04 7.19 6.93 3hq2B1 LEU 457 H 0.10 0.54 -0.13 -0.55 8.37 8.32 3hq2B1 LEU 457 HA -0.12 0.01 0.47 -0.75 4.35 3.96 3hq2B1 LEU 457 HB2 -0.19 0.16 0.12 -0.04 1.64 1.69 3hq2B1 LEU 457 HB3 -0.57 -0.12 0.01 -0.04 1.64 0.92 3hq2B1 LEU 457 HG -0.14 0.09 -0.00 -0.04 1.64 1.55 3hq2B1 LEU 457 HD13 -0.33 -0.01 -0.11 -0.04 0.93 0.44 3hq2B1 LEU 457 HD23 -0.49 -0.02 -0.07 -0.04 0.89 0.27 3hq2B1 THR 458 H -0.16 0.68 -0.07 -0.55 8.28 8.18 3hq2B1 THR 458 HA -0.23 -0.09 0.44 -0.75 4.39 3.75 3hq2B1 THR 458 HB -0.04 0.10 0.13 -0.04 4.32 4.47 3hq2B1 THR 458 HG23 0.02 -0.01 0.00 -0.04 1.22 1.20 3hq2B1 GLU 459 H -0.25 0.51 -0.22 -0.55 8.60 8.10 3hq2B1 GLU 459 HA -0.27 0.03 0.55 -0.75 4.29 3.85 3hq2B1 GLU 459 HB2 -0.33 0.10 0.03 -0.04 2.09 1.85 3hq2B1 GLU 459 HB3 -0.20 -0.06 0.06 -0.04 1.99 1.74 3hq2B1 GLU 459 HG2 -0.12 -0.09 -0.03 -0.04 2.34 2.06 3hq2B1 GLU 459 HG3 -0.14 0.44 0.12 -0.04 2.34 2.72 3hq2B1 LYS 460 H -0.45 0.28 -0.19 -0.55 8.42 7.50 3hq2B1 LYS 460 HA -0.25 0.13 0.68 -0.75 4.32 4.12 3hq2B1 LYS 460 HB2 -0.57 -0.00 0.12 -0.04 1.87 1.37 3hq2B1 LYS 460 HB3 -0.46 -0.07 0.03 -0.04 1.79 1.24 3hq2B1 LYS 460 HG2 -1.26 0.13 0.08 -0.04 1.46 0.37 3hq2B1 LYS 460 HG3 -2.98 -0.04 0.00 -0.04 1.46 -1.60 3hq2B1 LYS 460 HD2 -0.51 -0.05 0.05 -0.04 1.69 1.14 3hq2B1 LYS 460 HD3 -0.49 -0.01 -0.10 -0.04 1.68 1.04 3hq2B1 LYS 460 HE2 -0.76 0.07 0.04 -0.04 2.99 2.30 3hq2B1 LYS 460 HE3 -0.37 0.00 0.02 -0.04 2.99 2.61 3hq2B1 VAL 461 H -0.36 0.57 -0.04 -0.55 8.24 7.86 3hq2B1 VAL 461 HA -0.04 0.19 0.98 -0.75 4.13 4.50 3hq2B1 VAL 461 HB -0.42 0.01 0.12 -0.04 2.12 1.78 3hq2B1 VAL 461 HG13 -0.38 -0.02 -0.16 -0.04 0.97 0.37 3hq2B1 VAL 461 HG23 -0.17 -0.01 -0.24 -0.04 0.95 0.49 3hq2B1 HIS 462 H -0.46 0.30 0.10 -0.55 8.41 7.81 3hq2B1 HIS 462 HA 0.00 -0.04 0.28 -0.75 4.63 4.12 3hq2B1 HIS 462 HB2 -0.10 -0.07 0.29 -0.04 3.26 3.34 3hq2B1 HIS 462 HB3 0.03 0.12 -0.12 -0.04 3.20 3.19 3hq2B1 HIS 462 HD2 -0.79 -0.11 -0.03 -0.04 6.97 6.00 3hq2B1 HIS 462 HE1 0.03 0.02 -0.16 -0.04 7.75 7.60 3hq2B1 ILE 463 H -0.05 0.51 0.17 -0.55 8.25 8.33 3hq2B1 ILE 463 HA -0.02 -0.00 0.54 -0.75 4.18 3.95 3hq2B1 ILE 463 HB -0.14 0.14 0.15 -0.04 1.89 2.00 3hq2B1 ILE 463 HG12 -0.09 -0.01 0.01 -0.04 1.49 1.36 3hq2B1 ILE 463 HG13 -0.06 -0.10 0.01 -0.04 1.21 1.02 3hq2B1 ILE 463 HG23 -0.49 -0.01 -0.11 -0.04 0.93 0.29 3hq2B1 ILE 463 HD13 -0.03 -0.01 0.05 -0.04 0.88 0.85 3hq2B1 HIS 464 H -0.38 0.27 -0.43 -0.55 8.41 7.32 3hq2B1 HIS 464 HA -0.00 -0.06 0.33 -0.75 4.63 4.15 3hq2B1 HIS 464 HB2 -0.00 0.21 0.00 -0.04 3.26 3.44 3hq2B1 HIS 464 HB3 -0.01 -0.19 -0.05 -0.04 3.20 2.91 3hq2B1 HIS 464 HD2 -0.10 0.15 -0.20 -0.04 6.97 6.78 3hq2B1 HIS 464 HE1 -0.07 -0.05 -0.03 -0.04 7.75 7.55 3hq2B1 GLY 465 H 0.15 0.67 -0.04 -0.55 8.43 8.67 3hq2B1 GLY 465 HA2 0.10 0.04 0.39 -0.51 4.01 4.03 3hq2B1 GLY 465 HA3 0.06 0.03 0.58 -0.51 4.01 4.16 3hq2B1 LYS 466 H 0.05 0.43 0.38 -0.55 8.42 8.72 3hq2B1 LYS 466 HA 0.05 0.22 0.89 -0.75 4.32 4.73 3hq2B1 LYS 466 HB2 0.04 -0.08 0.18 -0.04 1.87 1.97 3hq2B1 LYS 466 HB3 0.04 -0.06 0.17 -0.04 1.79 1.91 3hq2B1 LYS 466 HG2 0.04 0.02 -0.22 -0.04 1.46 1.26 3hq2B1 LYS 466 HG3 0.03 0.01 -0.33 -0.04 1.46 1.13 3hq2B1 LYS 466 HD2 0.03 0.09 -0.04 -0.04 1.69 1.73 3hq2B1 LYS 466 HD3 0.03 -0.07 -0.01 -0.04 1.68 1.59 3hq2B1 LYS 466 HE2 0.03 0.10 -0.09 -0.04 2.99 2.98 3hq2B1 LYS 466 HE3 0.02 -0.04 -0.13 -0.04 2.99 2.80 3hq2B1 ARG 467 H 0.07 0.73 -0.24 -0.55 8.46 8.47 3hq2B1 ARG 467 HA 0.03 -0.01 0.52 -0.75 4.34 4.13 3hq2B1 ARG 467 HB2 0.07 0.12 0.12 -0.04 1.90 2.17 3hq2B1 ARG 467 HB3 0.01 -0.10 0.07 -0.04 1.80 1.75 3hq2B1 ARG 467 HG2 0.04 -0.15 0.04 -0.04 1.67 1.55 3hq2B1 ARG 467 HG3 0.05 0.03 0.08 -0.04 1.67 1.79 3hq2B1 ARG 467 HD2 0.08 0.20 0.10 -0.04 3.22 3.56 3hq2B1 ARG 467 HD3 0.07 -0.05 0.03 -0.04 3.22 3.23 3hq2B1 LYS 468 H 0.02 0.30 -0.31 -0.55 8.42 7.87 3hq2B1 LYS 468 HA -0.04 0.12 0.73 -0.75 4.32 4.38 3hq2B1 LYS 468 HB2 -0.09 0.05 -0.10 -0.04 1.87 1.69 3hq2B1 LYS 468 HB3 -0.09 -0.08 -0.07 -0.04 1.79 1.50 3hq2B1 LYS 468 HG2 -0.16 0.00 -0.06 -0.04 1.46 1.20 3hq2B1 LYS 468 HG3 -0.24 -0.03 -0.39 -0.04 1.46 0.75 3hq2B1 LYS 468 HD2 -0.67 0.06 -0.11 -0.04 1.69 0.93 3hq2B1 LYS 468 HD3 -0.25 -0.03 -0.23 -0.04 1.68 1.13 3hq2B1 LYS 468 HE2 -0.28 -0.05 -0.06 -0.04 2.99 2.57 3hq2B1 LYS 468 HE3 -0.74 -0.02 -0.07 -0.04 2.99 2.11 3hq2B1 LYS 469 H -0.02 0.06 0.12 -0.55 8.42 8.03 3hq2B1 LYS 469 HA 0.01 0.35 0.78 -0.75 4.32 4.71 3hq2B1 LYS 469 HB2 0.01 -0.16 0.09 -0.04 1.87 1.77 3hq2B1 LYS 469 HB3 0.02 0.05 0.13 -0.04 1.79 1.94 3hq2B1 LYS 469 HG2 0.02 0.16 -0.07 -0.04 1.46 1.53 3hq2B1 LYS 469 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 3hq2B1 LYS 469 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 3hq2B1 LYS 469 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 3hq2B1 LYS 469 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 3hq2B1 LYS 469 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3hq2B1 PRO 470 HA -0.09 0.08 0.36 -0.51 4.44 4.29 3hq2B1 PRO 470 HB2 0.12 0.01 -0.02 -0.04 2.28 2.34 3hq2B1 PRO 470 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 3hq2B1 PRO 470 HG2 0.06 -0.02 0.10 -0.04 2.03 2.13 3hq2B1 PRO 470 HG3 0.06 0.08 0.08 -0.04 2.03 2.21 3hq2B1 PRO 470 HD2 0.02 0.16 0.27 -0.04 3.68 4.09 3hq2B1 PRO 470 HD3 0.02 0.30 0.14 -0.04 3.65 4.07 3hq2B1 LEU 471 H 0.05 0.18 -0.18 -0.55 8.37 7.87 3hq2B1 LEU 471 HA 0.09 -0.01 0.36 -0.75 4.35 4.04 3hq2B1 LEU 471 HB2 0.05 0.02 0.08 -0.04 1.64 1.76 3hq2B1 LEU 471 HB3 0.03 0.00 0.06 -0.04 1.64 1.69 3hq2B1 LEU 471 HG 0.02 0.05 -0.49 -0.04 1.64 1.18 3hq2B1 LEU 471 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 3hq2B1 LEU 471 HD23 0.02 0.02 -0.04 -0.04 0.89 0.84 3hq2B1 ASP 472 H -0.00 0.20 -0.18 -0.55 8.40 7.87 3hq2B1 ASP 472 HA -0.02 0.03 0.49 -0.75 4.63 4.38 3hq2B1 ASP 472 HB2 -0.05 0.04 0.08 -0.04 2.71 2.74 3hq2B1 ASP 472 HB3 -0.06 0.06 0.06 -0.04 2.70 2.73 3hq2B1 ILE 473 H -0.04 0.46 -0.20 -0.55 8.25 7.92 3hq2B1 ILE 473 HA -0.08 0.12 0.38 -0.75 4.18 3.85 3hq2B1 ILE 473 HB -0.10 0.05 0.15 -0.04 1.89 1.95 3hq2B1 ILE 473 HG12 -0.04 0.06 -0.41 -0.04 1.49 1.06 3hq2B1 ILE 473 HG13 -0.03 -0.08 -0.17 -0.04 1.21 0.89 3hq2B1 ILE 473 HG23 -0.09 0.03 -0.14 -0.04 0.93 0.69 3hq2B1 ILE 473 HD13 -0.00 0.03 -0.05 -0.04 0.88 0.82 3hq2B1 ILE 474 H -0.01 0.49 -0.07 -0.55 8.25 8.11 3hq2B1 ILE 474 HA 0.02 0.11 0.41 -0.75 4.18 3.96 3hq2B1 ILE 474 HB 0.15 -0.03 0.04 -0.04 1.89 2.00 3hq2B1 ILE 474 HG12 0.26 -0.14 -0.10 -0.04 1.49 1.47 3hq2B1 ILE 474 HG13 0.11 0.18 -0.18 -0.04 1.21 1.27 3hq2B1 ILE 474 HG23 0.16 0.01 0.03 -0.04 0.93 1.08 3hq2B1 ILE 474 HD13 0.14 -0.00 -0.03 -0.04 0.88 0.95 3hq2B1 LYS 475 H 0.03 0.55 -0.07 -0.55 8.42 8.37 3hq2B1 LYS 475 HA 0.03 -0.09 0.22 -0.75 4.32 3.73 3hq2B1 LYS 475 HB2 0.03 0.05 0.05 -0.04 1.87 1.96 3hq2B1 LYS 475 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 3hq2B1 LYS 475 HG2 0.01 0.06 -0.19 -0.04 1.46 1.30 3hq2B1 LYS 475 HG3 0.02 -0.11 -0.20 -0.04 1.46 1.13 3hq2B1 LYS 475 HD2 0.01 0.03 -0.08 -0.04 1.69 1.60 3hq2B1 LYS 475 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 3hq2B1 LYS 475 HE2 0.03 -0.09 -0.05 -0.04 2.99 2.83 3hq2B1 LYS 475 HE3 0.02 0.04 -0.07 -0.04 2.99 2.95 3hq2B1 ASP 476 H -0.03 0.57 -0.19 -0.55 8.40 8.20 3hq2B1 ASP 476 HA -0.03 -0.01 0.38 -0.75 4.63 4.21 3hq2B1 ASP 476 HB2 -0.08 0.19 0.16 -0.04 2.71 2.93 3hq2B1 ASP 476 HB3 -0.08 -0.03 0.04 -0.04 2.70 2.58 3hq2B1 ALA 477 H -0.03 0.30 -0.28 -0.55 8.40 7.85 3hq2B1 ALA 477 HA -0.12 0.09 0.55 -0.75 4.34 4.10 3hq2B1 ALA 477 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 3hq2B1 THR 478 H 0.03 0.49 0.02 -0.55 8.28 8.27 3hq2B1 THR 478 HA 0.07 0.22 0.95 -0.75 4.39 4.88 3hq2B1 THR 478 HB -0.04 -0.06 0.09 -0.04 4.32 4.27 3hq2B1 THR 478 HG23 0.03 -0.03 -0.22 -0.04 1.22 0.97 3hq2B1 GLY 479 H 0.02 0.43 -0.02 -0.55 8.43 8.31 3hq2B1 GLY 479 HA2 0.01 0.13 0.38 -0.51 4.01 4.02 3hq2B1 GLY 479 HA3 0.02 -0.01 0.43 -0.51 4.01 3.94 3hq2B1 GLU 480 H 0.04 0.23 -0.09 -0.55 8.60 8.23 3hq2B1 GLU 480 HA 0.05 -0.03 0.48 -0.75 4.29 4.04 3hq2B1 GLU 480 HB2 0.07 0.17 -0.11 -0.04 2.09 2.18 3hq2B1 GLU 480 HB3 0.08 0.02 -0.23 -0.04 1.99 1.81 3hq2B1 GLU 480 HG2 0.13 0.22 -0.27 -0.04 2.34 2.38 3hq2B1 GLU 480 HG3 0.09 -0.08 -0.01 -0.04 2.34 2.29 3hq2B1 GLU 481 H 0.05 0.09 0.05 -0.55 8.60 8.24 3hq2B1 GLU 481 HA 0.07 0.05 0.34 -0.75 4.29 3.99 3hq2B1 GLU 481 HB2 0.05 -0.06 0.09 -0.04 2.09 2.13 3hq2B1 GLU 481 HB3 0.04 0.01 0.09 -0.04 1.99 2.09 3hq2B1 GLU 481 HG2 0.04 -0.04 0.02 -0.04 2.34 2.33 3hq2B1 GLU 481 HG3 0.03 0.10 -0.20 -0.04 2.34 2.23 3hq2B1 LEU 482 H 0.08 0.04 0.08 -0.55 8.37 8.03 3hq2B1 LEU 482 HA 0.05 0.06 0.31 -0.75 4.35 4.02 3hq2B1 LEU 482 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 3hq2B1 LEU 482 HB3 -0.06 -0.02 0.06 -0.04 1.64 1.58 3hq2B1 LEU 482 HG -0.73 -0.03 -0.08 -0.04 1.64 0.75 3hq2B1 LEU 482 HD13 -0.15 -0.01 -0.31 -0.04 0.93 0.43 3hq2B1 LEU 482 HD23 -0.26 -0.00 -0.16 -0.04 0.89 0.43 3hq2B1 ASN 483 H 0.12 0.23 0.12 -0.55 8.53 8.46 3hq2B1 ASN 483 HA 0.02 0.12 0.86 -0.75 4.76 5.01 3hq2B1 ASN 483 HB2 0.10 0.20 -0.11 -0.04 2.88 3.02 3hq2B1 ASN 483 HB3 0.27 0.02 0.10 -0.04 2.79 3.14 3hq2B1 ASN 483 HD21 -0.16 0.01 -0.03 -0.04 7.03 6.81 3hq2B1 ASN 483 HD22 -0.14 0.10 -0.04 -0.04 7.74 7.62 3hq2B1 VAL 484 H -0.01 0.22 0.08 -0.55 8.24 7.98 3hq2B1 VAL 484 HA 0.02 0.06 0.34 -0.75 4.13 3.81 3hq2B1 VAL 484 HB -0.02 0.04 0.03 -0.04 2.12 2.14 3hq2B1 VAL 484 HG13 0.01 0.00 -0.08 -0.04 0.97 0.87 3hq2B1 VAL 484 HG23 -0.02 0.02 0.03 -0.04 0.95 0.93 3hq2B1 ARG 485 H -0.08 0.11 -0.21 -0.55 8.46 7.73 3hq2B1 ARG 485 HA -0.08 0.05 0.27 -0.75 4.34 3.83 3hq2B1 ARG 485 HB2 -0.16 0.00 0.06 -0.04 1.90 1.76 3hq2B1 ARG 485 HB3 -0.43 0.04 -0.02 -0.04 1.80 1.34 3hq2B1 ARG 485 HG2 -0.18 0.00 -0.17 -0.04 1.67 1.28 3hq2B1 ARG 485 HG3 -0.11 0.01 0.01 -0.04 1.67 1.54 3hq2B1 ARG 485 HD2 -0.10 0.03 -0.04 -0.04 3.22 3.07 3hq2B1 ARG 485 HD3 -0.16 -0.01 -0.03 -0.04 3.22 2.99 3hq2B1 TYR 486 H -0.20 0.24 -0.39 -0.55 8.29 7.39 3hq2B1 TYR 486 HA 0.03 0.05 0.32 -0.75 4.56 4.21 3hq2B1 TYR 486 HB2 -0.00 0.04 0.04 -0.04 3.06 3.09 3hq2B1 TYR 486 HB3 -0.01 0.07 -0.26 -0.04 2.98 2.74 3hq2B1 TYR 486 HD2 0.00 0.10 0.05 -0.04 7.15 7.26 3hq2B1 TYR 486 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 3hq2B1 LEU 487 H 0.12 0.24 -0.00 -0.55 8.37 8.19 3hq2B1 LEU 487 HA 0.13 0.06 0.46 -0.75 4.35 4.25 3hq2B1 LEU 487 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 3hq2B1 LEU 487 HB3 0.01 0.03 0.14 -0.04 1.64 1.78 3hq2B1 LEU 487 HG -0.11 0.02 -0.29 -0.04 1.64 1.22 3hq2B1 LEU 487 HD13 -0.62 0.02 -0.03 -0.04 0.93 0.27 3hq2B1 LEU 487 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.63 3hq2B1 ILE 488 H 0.02 0.39 -0.16 -0.55 8.25 7.95 3hq2B1 ILE 488 HA 0.01 0.02 0.34 -0.75 4.18 3.80 3hq2B1 ILE 488 HB -0.01 0.07 0.04 -0.04 1.89 1.95 3hq2B1 ILE 488 HG12 0.00 0.02 -0.05 -0.04 1.49 1.43 3hq2B1 ILE 488 HG13 0.00 -0.03 -0.08 -0.04 1.21 1.06 3hq2B1 ILE 488 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 3hq2B1 ILE 488 HD13 -0.00 -0.02 -0.19 -0.04 0.88 0.62 3hq2B1 ASP 489 H 0.03 0.66 -0.12 -0.55 8.40 8.42 3hq2B1 ASP 489 HA 0.02 0.01 0.46 -0.75 4.63 4.37 3hq2B1 ASP 489 HB2 0.06 0.07 0.14 -0.04 2.71 2.94 3hq2B1 ASP 489 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.67 3hq2B1 TYR 490 H 0.22 0.68 0.01 -0.55 8.29 8.65 3hq2B1 TYR 490 HA 0.06 -0.01 0.35 -0.75 4.56 4.20 3hq2B1 TYR 490 HB2 0.17 0.01 0.13 -0.04 3.06 3.33 3hq2B1 TYR 490 HB3 0.09 0.05 0.24 -0.04 2.98 3.32 3hq2B1 TYR 490 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.10 3hq2B1 TYR 490 HE2 -0.11 -0.02 -0.08 -0.04 6.85 6.60 3hq2B1 LEU 491 H 0.11 0.66 -0.06 -0.55 8.37 8.53 3hq2B1 LEU 491 HA -0.13 -0.00 0.35 -0.75 4.35 3.81 3hq2B1 LEU 491 HB2 0.02 0.08 0.12 -0.04 1.64 1.82 3hq2B1 LEU 491 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.54 3hq2B1 LEU 491 HG 0.07 -0.01 0.01 -0.04 1.64 1.66 3hq2B1 LEU 491 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.76 3hq2B1 LEU 491 HD23 0.10 0.01 -0.20 -0.04 0.89 0.76 3hq2B1 SER 492 H 0.01 0.59 -0.09 -0.55 8.46 8.42 3hq2B1 SER 492 HA 0.03 -0.00 0.36 -0.75 4.49 4.12 3hq2B1 SER 492 HB2 0.01 0.11 0.19 -0.04 3.95 4.21 3hq2B1 SER 492 HB3 0.00 -0.02 0.23 -0.04 3.93 4.10 3hq2B1 ASN 493 H -0.02 0.73 0.00 -0.55 8.53 8.69 3hq2B1 ASN 493 HA -0.02 -0.02 0.39 -0.75 4.76 4.35 3hq2B1 ASN 493 HB2 -0.00 -0.08 0.10 -0.04 2.88 2.86 3hq2B1 ASN 493 HB3 -0.02 0.21 0.14 -0.04 2.79 3.08 3hq2B1 ASN 493 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.94 3hq2B1 ASN 493 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 3hq2B1 LYS 494 H -0.21 0.57 -0.22 -0.55 8.42 8.01 3hq2B1 LYS 494 HA -0.23 0.01 0.57 -0.75 4.32 3.91 3hq2B1 LYS 494 HB2 -0.54 -0.01 0.13 -0.04 1.87 1.40 3hq2B1 LYS 494 HB3 -0.56 0.08 0.16 -0.04 1.79 1.43 3hq2B1 LYS 494 HG2 -1.10 0.00 -0.17 -0.04 1.46 0.15 3hq2B1 LYS 494 HG3 -0.41 -0.06 0.11 -0.04 1.46 1.05 3hq2B1 LYS 494 HD2 -0.41 -0.03 -0.00 -0.04 1.69 1.21 3hq2B1 LYS 494 HD3 -0.48 -0.04 -0.04 -0.04 1.68 1.08 3hq2B1 LYS 494 HE2 -0.29 -0.01 0.03 -0.04 2.99 2.68 3hq2B1 LYS 494 HE3 -0.17 -0.08 0.06 -0.04 2.99 2.76 3hq2B1 TYR 495 H -0.02 0.70 0.00 -0.55 8.29 8.43 3hq2B1 TYR 495 HA 0.06 0.12 0.96 -0.75 4.56 4.94 3hq2B1 TYR 495 HB2 -0.03 0.11 0.09 -0.04 3.06 3.18 3hq2B1 TYR 495 HB3 0.03 -0.03 0.18 -0.04 2.98 3.13 3hq2B1 TYR 495 HD2 0.06 0.10 0.06 -0.04 7.15 7.32 3hq2B1 TYR 495 HE2 -0.03 0.25 0.01 -0.04 6.85 7.04 3hq2B1 SER 496 H -0.01 0.28 -0.32 -0.55 8.46 7.86 3hq2B1 SER 496 HA 0.07 0.07 0.79 -0.75 4.49 4.67 3hq2B1 SER 496 HB2 0.00 0.08 0.09 -0.04 3.95 4.08 3hq2B1 SER 496 HB3 0.02 -0.04 0.04 -0.04 3.93 3.90 3hq2B1 ASN 497 H -0.04 0.14 -0.12 -0.55 8.53 7.96 3hq2B1 ASN 497 HA -0.01 0.21 0.54 -0.75 4.76 4.75 3hq2B1 ASN 497 HB2 -0.08 0.08 0.13 -0.04 2.88 2.97 3hq2B1 ASN 497 HB3 -0.04 -0.05 0.01 -0.04 2.79 2.67 3hq2B1 ASN 497 HD21 -0.02 -0.09 0.02 -0.04 7.03 6.91 3hq2B1 ASN 497 HD22 -0.04 -0.06 0.03 -0.04 7.74 7.64 3hq2B1 LEU 498 H -0.06 0.15 -0.08 -0.55 8.37 7.83 3hq2B1 LEU 498 HA -0.13 0.05 0.47 -0.75 4.35 3.98 3hq2B1 LEU 498 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.62 3hq2B1 LEU 498 HB3 -0.27 0.03 0.05 -0.04 1.64 1.41 3hq2B1 LEU 498 HG -0.25 0.26 0.22 -0.04 1.64 1.83 3hq2B1 LEU 498 HD13 -0.33 -0.02 0.05 -0.04 0.93 0.59 3hq2B1 LEU 498 HD23 -0.13 -0.03 0.00 -0.04 0.89 0.69 3hq2B1 TYR 499 H 0.15 0.02 -0.53 -0.55 8.29 7.38 3hq2B1 TYR 499 HA 0.01 0.22 0.84 -0.75 4.56 4.87 3hq2B1 TYR 499 HB2 0.03 0.05 0.12 -0.04 3.06 3.22 3hq2B1 TYR 499 HB3 0.01 0.00 -0.02 -0.04 2.98 2.94 3hq2B1 TYR 499 HD2 0.07 -0.04 -0.04 -0.04 7.15 7.10 3hq2B1 TYR 499 HE2 0.11 -0.04 0.02 -0.04 6.85 6.89 3hq2B1 LEU 500 H 0.17 0.13 -0.03 -0.55 8.37 8.10 3hq2B1 LEU 500 HA 0.06 0.00 0.15 -0.75 4.35 3.81 3hq2B1 LEU 500 HB2 0.04 0.31 0.17 -0.04 1.64 2.12 3hq2B1 LEU 500 HB3 0.03 -0.08 0.10 -0.04 1.64 1.65 3hq2B1 LEU 500 HG 0.08 0.04 0.17 -0.04 1.64 1.88 3hq2B1 LEU 500 HD13 0.02 -0.03 0.06 -0.04 0.93 0.95 3hq2B1 LEU 500 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85