============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TYR 2 0.840 -37.958 43.195 51.544 -99.200 -91.000 PHE 7 1.000 -31.033 23.719 49.904 -99.200 -91.000 HIS 19 0.900 -20.416 24.294 34.992 -99.200 -91.000 HIS 21 0.900 -28.248 27.925 32.429 -99.200 -91.000 HIS 22 0.900 -27.917 22.129 36.903 -99.200 -91.000 PHE 24 1.000 -22.553 22.283 40.568 -99.200 -91.000 TYR 30 0.840 -24.368 15.645 53.491 -99.200 -91.000 TYR 32 0.840 -26.250 20.113 50.872 -99.200 -91.000 TYR 45 0.840 -19.628 12.720 46.614 -99.200 -91.000 HIS 53 0.900 -5.236 4.676 62.379 -99.200 -91.000 PHE 57 1.000 0.389 6.711 54.751 -99.200 -91.000 TRP 73 1.040 -16.061 8.136 62.307 -99.200 -91.000 TRP6 73 1.020 -18.406 7.888 62.594 -99.200 -91.000 TYR 86 0.840 -7.037 24.045 28.856 -99.200 -91.000 TYR 87 0.840 -7.002 19.178 31.785 -99.200 -91.000 HIS 105 0.900 -17.278 15.508 43.484 -99.200 -91.000 PHE 107 1.000 -20.201 19.073 36.557 -99.200 -91.000 HIS 109 0.900 -19.254 14.906 27.339 -99.200 -91.000 HIS 111 0.900 -28.559 14.140 36.391 -99.200 -91.000 HIS 120 0.900 -11.742 9.387 38.333 -99.200 -91.000 PHE 123 1.000 -1.250 11.059 48.298 -99.200 -91.000 PHE 153 1.000 1.190 22.152 31.681 -99.200 -91.000 PHE 156 1.000 -6.507 23.927 41.234 -99.200 -91.000 PHE 157 1.000 -1.787 31.244 40.317 -99.200 -91.000 TYR 166 0.840 8.502 17.813 61.596 -99.200 -91.000 PHE 167 1.000 0.071 14.883 59.047 -99.200 -91.000 HIS 170 0.900 1.396 13.033 53.583 -99.200 -91.000 HIS 173 0.900 4.690 24.027 50.531 -99.200 -91.000 PHE 187 1.000 -4.169 19.668 42.206 -99.200 -91.000 PHE 189 1.000 3.807 22.415 45.583 -99.200 -91.000 TYR 195 0.840 7.619 24.870 47.885 -99.200 -91.000 PHE 202 1.000 10.087 33.872 62.678 -99.200 -91.000 TYR 206 0.840 0.715 37.647 66.644 -99.200 -91.000 TYR 210 0.840 -2.777 33.395 53.259 -99.200 -91.000 HIS 212 0.900 -11.579 38.392 46.993 -99.200 -91.000 PHE 214 1.000 -8.055 40.976 43.350 -99.200 -91.000 PHE 219 1.000 1.485 42.244 38.002 -99.200 -91.000 TYR 221 0.840 -3.306 42.248 42.061 -99.200 -91.000 PHE 222 1.000 -3.804 34.235 47.128 -99.200 -91.000 PHE 235 1.000 -2.807 39.758 64.559 -99.200 -91.000 HIS 236 0.900 -0.222 45.468 58.433 -99.200 -91.000 PHE 242 1.000 1.269 35.156 43.853 -99.200 -91.000 HIS 250 0.900 9.130 33.418 38.712 -99.200 -91.000 TYR 252 0.840 4.888 36.942 48.176 -99.200 -91.000 PHE 266 1.000 -13.066 51.647 60.755 -99.200 -91.000 TYR 273 0.840 -17.874 41.187 43.206 -99.200 -91.000 PHE 295 1.000 -16.190 48.693 44.646 -99.200 -91.000 PHE 298 1.000 -10.202 47.244 54.453 -99.200 -91.000 PHE 317 1.000 -7.701 50.147 49.433 -99.200 -91.000 TYR 321 0.840 -5.246 55.450 40.846 -99.200 -91.000 PHE 325 1.000 1.750 53.117 48.226 -99.200 -91.000 PHE 326 1.000 1.986 45.570 45.598 -99.200 -91.000 HIS 336 0.900 5.960 36.662 55.820 -99.200 -91.000 PHE 337 1.000 11.078 33.341 51.489 -99.200 -91.000 TYR 338 0.840 14.287 36.473 51.751 -99.200 -91.000 HIS 342 0.900 22.968 33.966 57.707 -99.200 -91.000 HIS 344 0.900 19.240 35.779 50.073 -99.200 -91.000 PHE 346 1.000 22.066 44.065 57.997 -99.200 -91.000 TYR 351 0.840 16.177 40.839 43.926 -99.200 -91.000 PHE 355 1.000 6.190 48.181 48.442 -99.200 -91.000 PHE 365 1.000 -20.817 52.039 52.462 -99.200 -91.000 PHE 369 1.000 -23.410 50.837 56.190 -99.200 -91.000 PHE 380 1.000 -26.538 46.058 42.022 -99.200 -91.000 PHE 397 1.000 -28.847 41.792 50.560 -99.200 -91.000 HIS 411 0.900 -30.944 51.230 47.172 -99.200 -91.000 PHE 414 1.000 -33.900 41.627 53.256 -99.200 -91.000 HIS 419 0.900 -27.645 30.539 62.567 -99.200 -91.000 HIS 429 0.900 -23.612 41.625 36.537 -99.200 -91.000 TYR 436 0.840 -28.919 34.752 40.207 -99.200 -91.000 HIS 457 0.900 -39.424 49.743 51.670 -99.200 -91.000 PHE 458 1.000 -41.422 52.847 49.342 -99.200 -91.000 PHE 470 1.000 -31.407 55.130 44.408 -99.200 -91.000 TRP 475 1.040 -50.484 51.587 43.215 -99.200 -91.000 TRP6 475 1.020 -49.647 50.668 45.224 -99.200 -91.000 HIS 477 0.900 -55.629 46.679 40.722 -99.200 -91.000 TRP 491 1.040 -44.823 50.855 36.798 -99.200 -91.000 TRP6 491 1.020 -43.220 52.527 36.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shyB1 LYS 40 HA -0.14 -0.09 0.24 -0.75 4.32 3.58 1shyB1 LYS 40 HB2 -0.07 -0.04 0.05 -0.04 1.87 1.78 1shyB1 LYS 40 HB3 -0.09 -0.03 0.09 -0.04 1.79 1.71 1shyB1 LYS 40 HG2 -0.04 0.14 -0.29 -0.04 1.46 1.22 1shyB1 LYS 40 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.35 1shyB1 LYS 40 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1shyB1 LYS 40 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.56 1shyB1 LYS 40 HE2 -0.02 0.07 -0.25 -0.04 2.99 2.75 1shyB1 LYS 40 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1shyB1 TYR 41 H -0.16 0.08 0.07 -0.55 8.29 7.73 1shyB1 TYR 41 HA -0.13 0.21 0.76 -0.75 4.56 4.64 1shyB1 TYR 41 HB2 -0.51 -0.00 -0.03 -0.04 3.06 2.47 1shyB1 TYR 41 HB3 -0.26 -0.05 -0.03 -0.04 2.98 2.60 1shyB1 TYR 41 HD2 -1.35 0.01 -0.09 -0.04 7.15 5.69 1shyB1 TYR 41 HE2 -0.20 -0.05 -0.17 -0.04 6.85 6.39 1shyB1 GLN 42 H 0.07 0.19 0.08 -0.55 8.47 8.26 1shyB1 GLN 42 HA 0.01 0.13 0.83 -0.75 4.36 4.58 1shyB1 GLN 42 HB2 0.00 0.05 -0.04 -0.04 2.15 2.12 1shyB1 GLN 42 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1shyB1 GLN 42 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 1shyB1 GLN 42 HG3 -0.01 -0.01 -0.06 -0.04 2.39 2.26 1shyB1 GLN 42 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1shyB1 GLN 42 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1shyB1 LEU 43 H -0.00 0.25 0.10 -0.55 8.37 8.17 1shyB1 LEU 43 HA -0.04 0.21 0.88 -0.75 4.35 4.65 1shyB1 LEU 43 HB2 -0.01 -0.01 -0.14 -0.04 1.64 1.44 1shyB1 LEU 43 HB3 -0.05 0.07 -0.07 -0.04 1.64 1.55 1shyB1 LEU 43 HG -0.06 -0.13 -0.62 -0.04 1.64 0.79 1shyB1 LEU 43 HD13 -0.06 -0.00 -0.19 -0.04 0.93 0.64 1shyB1 LEU 43 HD23 -0.10 0.04 -0.00 -0.04 0.89 0.78 1shyB1 PRO 44 HA -0.03 0.02 0.53 -0.51 4.44 4.46 1shyB1 PRO 44 HB2 -0.08 -0.08 0.15 -0.04 2.28 2.23 1shyB1 PRO 44 HB3 -0.07 0.09 0.01 -0.04 2.02 2.01 1shyB1 PRO 44 HG2 -0.11 0.09 0.14 -0.04 2.03 2.11 1shyB1 PRO 44 HG3 -0.07 0.04 0.12 -0.04 2.03 2.07 1shyB1 PRO 44 HD2 -0.07 0.19 0.23 -0.04 3.68 3.99 1shyB1 PRO 44 HD3 -0.06 0.15 0.24 -0.04 3.65 3.93 1shyB1 ASN 45 H -0.00 0.13 0.15 -0.55 8.53 8.26 1shyB1 ASN 45 HA 0.00 0.24 0.85 -0.75 4.76 5.09 1shyB1 ASN 45 HB2 -0.03 -0.03 0.02 -0.04 2.88 2.80 1shyB1 ASN 45 HB3 -0.01 0.02 -0.11 -0.04 2.79 2.65 1shyB1 ASN 45 HD21 -0.02 -0.03 0.10 -0.04 7.03 7.04 1shyB1 ASN 45 HD22 -0.01 -0.01 0.21 -0.04 7.74 7.89 1shyB1 PHE 46 H 0.11 0.40 0.19 -0.55 8.34 8.48 1shyB1 PHE 46 HA -0.06 0.16 1.12 -0.75 4.62 5.09 1shyB1 PHE 46 HB2 -0.06 0.24 0.12 -0.04 3.15 3.41 1shyB1 PHE 46 HB3 -0.05 -0.05 0.12 -0.04 3.06 3.05 1shyB1 PHE 46 HD2 -0.06 -0.04 -0.07 -0.04 7.28 7.06 1shyB1 PHE 46 HE2 -0.20 -0.05 -0.09 -0.04 7.38 7.00 1shyB1 PHE 46 HZ -0.56 -0.07 -0.09 -0.04 7.32 6.55 1shyB1 THR 47 H -0.92 0.19 0.22 -0.55 8.28 7.22 1shyB1 THR 47 HA -0.44 0.24 1.02 -0.75 4.39 4.46 1shyB1 THR 47 HB -0.38 -0.06 0.17 -0.04 4.32 4.02 1shyB1 THR 47 HG23 -0.21 0.03 -0.09 -0.04 1.22 0.91 1shyB1 ALA 48 H -0.34 0.62 0.31 -0.55 8.40 8.45 1shyB1 ALA 48 HA -0.47 0.11 0.84 -0.75 4.34 4.07 1shyB1 ALA 48 HB3 0.09 -0.00 0.06 -0.04 1.41 1.51 1shyB1 GLU 49 H -0.14 0.09 0.14 -0.55 8.60 8.14 1shyB1 GLU 49 HA -0.07 0.17 0.57 -0.75 4.29 4.21 1shyB1 GLU 49 HB2 -0.11 -0.04 0.10 -0.04 2.09 2.00 1shyB1 GLU 49 HB3 -0.04 0.02 0.09 -0.04 1.99 2.02 1shyB1 GLU 49 HG2 -0.11 -0.00 -0.01 -0.04 2.34 2.18 1shyB1 GLU 49 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.24 1shyB1 THR 50 H 0.11 0.08 -0.18 -0.55 8.28 7.75 1shyB1 THR 50 HA 0.07 0.20 0.69 -0.75 4.39 4.61 1shyB1 THR 50 HB 0.12 -0.01 0.14 -0.04 4.32 4.54 1shyB1 THR 50 HG23 0.16 0.02 -0.23 -0.04 1.22 1.12 1shyB1 PRO 51 HA 0.09 0.11 0.32 -0.51 4.44 4.45 1shyB1 PRO 51 HB2 0.07 -0.05 -0.01 -0.04 2.28 2.24 1shyB1 PRO 51 HB3 0.07 0.14 0.02 -0.04 2.02 2.20 1shyB1 PRO 51 HG2 0.06 0.04 0.06 -0.04 2.03 2.14 1shyB1 PRO 51 HG3 0.07 0.06 0.02 -0.04 2.03 2.14 1shyB1 PRO 51 HD2 0.08 0.05 0.20 -0.04 3.68 3.96 1shyB1 PRO 51 HD3 0.07 0.18 0.18 -0.04 3.65 4.04 1shyB1 ILE 52 H 0.09 0.47 0.24 -0.55 8.25 8.51 1shyB1 ILE 52 HA 0.12 0.04 0.75 -0.75 4.18 4.34 1shyB1 ILE 52 HB 0.10 0.05 0.01 -0.04 1.89 2.01 1shyB1 ILE 52 HG12 0.22 0.04 -0.21 -0.04 1.49 1.51 1shyB1 ILE 52 HG13 0.12 -0.04 -0.06 -0.04 1.21 1.20 1shyB1 ILE 52 HG23 0.13 -0.02 -0.28 -0.04 0.93 0.71 1shyB1 ILE 52 HD13 0.21 -0.02 -0.24 -0.04 0.88 0.79 1shyB1 GLN 53 H 0.07 0.37 0.43 -0.55 8.47 8.79 1shyB1 GLN 53 HA 0.06 0.13 0.73 -0.75 4.36 4.53 1shyB1 GLN 53 HB2 0.05 0.01 0.17 -0.04 2.15 2.34 1shyB1 GLN 53 HB3 0.05 0.08 0.01 -0.04 2.02 2.13 1shyB1 GLN 53 HG2 0.04 0.18 0.05 -0.04 2.40 2.63 1shyB1 GLN 53 HG3 0.05 0.00 0.02 -0.04 2.39 2.42 1shyB1 GLN 53 HE21 0.06 -0.03 -0.17 -0.04 6.97 6.79 1shyB1 GLN 53 HE22 0.05 0.08 -0.27 -0.04 7.69 7.51 1shyB1 ASN 54 H 0.08 0.27 0.19 -0.55 8.53 8.52 1shyB1 ASN 54 HA 0.07 0.22 0.85 -0.75 4.76 5.15 1shyB1 ASN 54 HB2 0.06 -0.07 -0.14 -0.04 2.88 2.68 1shyB1 ASN 54 HB3 0.07 -0.02 -0.11 -0.04 2.79 2.68 1shyB1 ASN 54 HD21 0.05 0.30 -0.42 -0.04 7.03 6.92 1shyB1 ASN 54 HD22 0.05 -0.18 -0.66 -0.04 7.74 6.90 1shyB1 VAL 55 H 0.09 0.28 0.14 -0.55 8.24 8.19 1shyB1 VAL 55 HA 0.13 0.30 1.03 -0.75 4.13 4.82 1shyB1 VAL 55 HB 0.09 0.03 -0.22 -0.04 2.12 1.99 1shyB1 VAL 55 HG13 0.10 -0.02 -0.36 -0.04 0.97 0.65 1shyB1 VAL 55 HG23 0.11 0.02 -0.30 -0.04 0.95 0.74 1shyB1 ILE 56 H 0.19 0.44 0.27 -0.55 8.25 8.60 1shyB1 ILE 56 HA 0.13 0.19 0.94 -0.75 4.18 4.68 1shyB1 ILE 56 HB 0.17 0.02 -0.00 -0.04 1.89 2.03 1shyB1 ILE 56 HG12 0.04 -0.14 -0.07 -0.04 1.49 1.27 1shyB1 ILE 56 HG13 0.08 0.07 0.13 -0.04 1.21 1.45 1shyB1 ILE 56 HG23 0.17 -0.02 -0.25 -0.04 0.93 0.79 1shyB1 ILE 56 HD13 0.06 0.04 -0.29 -0.04 0.88 0.65 1shyB1 LEU 57 H 0.15 0.24 0.18 -0.55 8.37 8.40 1shyB1 LEU 57 HA 0.21 0.31 1.10 -0.75 4.35 5.22 1shyB1 LEU 57 HB2 0.13 0.01 -0.02 -0.04 1.64 1.72 1shyB1 LEU 57 HB3 0.11 0.01 0.16 -0.04 1.64 1.87 1shyB1 LEU 57 HG 0.10 -0.09 -0.29 -0.04 1.64 1.33 1shyB1 LEU 57 HD13 0.13 0.08 -0.11 -0.04 0.93 0.99 1shyB1 LEU 57 HD23 0.09 0.00 -0.07 -0.04 0.89 0.88 1shyB1 HIS 58 H 0.34 0.68 0.18 -0.55 8.41 9.07 1shyB1 HIS 58 HA 0.09 0.10 0.80 -0.75 4.63 4.86 1shyB1 HIS 58 HB2 0.14 0.05 -0.17 -0.04 3.26 3.25 1shyB1 HIS 58 HB3 0.46 0.02 -0.09 -0.04 3.20 3.54 1shyB1 HIS 58 HD2 -0.23 0.04 -0.20 -0.04 6.97 6.53 1shyB1 HIS 58 HE1 0.06 0.01 -0.05 -0.04 7.75 7.72 1shyB1 GLU 59 H -0.40 0.18 0.11 -0.55 8.60 7.94 1shyB1 GLU 59 HA -0.53 0.03 0.35 -0.75 4.29 3.39 1shyB1 GLU 59 HB2 -1.06 -0.02 -0.11 -0.04 2.09 0.86 1shyB1 GLU 59 HB3 -0.26 0.07 0.14 -0.04 1.99 1.90 1shyB1 GLU 59 HG2 -0.16 0.04 0.01 -0.04 2.34 2.20 1shyB1 GLU 59 HG3 -0.24 -0.00 0.04 -0.04 2.34 2.10 1shyB1 HIS 60 H -0.23 0.06 -0.20 -0.55 8.41 7.51 1shyB1 HIS 60 HA -0.09 -0.01 0.26 -0.75 4.63 4.04 1shyB1 HIS 60 HB2 -0.19 0.21 -0.02 -0.04 3.26 3.21 1shyB1 HIS 60 HB3 -0.19 -0.09 0.18 -0.04 3.20 3.06 1shyB1 HIS 60 HD2 -0.05 0.05 -0.10 -0.04 6.97 6.83 1shyB1 HIS 60 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 1shyB1 HIS 61 H 0.07 0.45 -0.29 -0.55 8.41 8.09 1shyB1 HIS 61 HA -0.14 0.04 0.82 -0.75 4.63 4.59 1shyB1 HIS 61 HB2 -0.30 0.09 -0.04 -0.04 3.26 2.98 1shyB1 HIS 61 HB3 -0.52 -0.01 0.08 -0.04 3.20 2.71 1shyB1 HIS 61 HD2 -0.14 -0.02 -0.10 -0.04 6.97 6.66 1shyB1 HIS 61 HE1 0.00 -0.03 0.00 -0.04 7.75 7.68 1shyB1 ILE 62 H -0.24 0.60 0.29 -0.55 8.25 8.34 1shyB1 ILE 62 HA 0.02 0.29 1.02 -0.75 4.18 4.76 1shyB1 ILE 62 HB -0.11 -0.09 -0.06 -0.04 1.89 1.59 1shyB1 ILE 62 HG12 0.05 0.06 -0.21 -0.04 1.49 1.35 1shyB1 ILE 62 HG13 -0.04 -0.12 -0.49 -0.04 1.21 0.52 1shyB1 ILE 62 HG23 0.02 0.00 -0.29 -0.04 0.93 0.62 1shyB1 ILE 62 HD13 0.00 0.02 -0.23 -0.04 0.88 0.63 1shyB1 PHE 63 H 0.26 0.74 0.30 -0.55 8.34 9.08 1shyB1 PHE 63 HA 0.06 0.46 1.15 -0.75 4.62 5.54 1shyB1 PHE 63 HB2 0.06 -0.09 0.13 -0.04 3.15 3.22 1shyB1 PHE 63 HB3 0.03 0.05 -0.04 -0.04 3.06 3.05 1shyB1 PHE 63 HD2 0.08 0.05 -0.17 -0.04 7.28 7.20 1shyB1 PHE 63 HE2 0.16 0.00 -0.13 -0.04 7.38 7.37 1shyB1 PHE 63 HZ -0.17 0.11 -0.11 -0.04 7.32 7.11 1shyB1 LEU 64 H 0.15 0.29 0.13 -0.55 8.37 8.40 1shyB1 LEU 64 HA 0.14 0.31 0.95 -0.75 4.35 4.99 1shyB1 LEU 64 HB2 0.32 -0.14 0.04 -0.04 1.64 1.82 1shyB1 LEU 64 HB3 0.22 0.07 -0.06 -0.04 1.64 1.83 1shyB1 LEU 64 HG 0.12 -0.06 -0.23 -0.04 1.64 1.42 1shyB1 LEU 64 HD13 0.31 -0.01 -0.15 -0.04 0.93 1.04 1shyB1 LEU 64 HD23 0.16 0.02 -0.19 -0.04 0.89 0.84 1shyB1 GLY 65 H 0.09 0.84 0.27 -0.55 8.43 9.09 1shyB1 GLY 65 HA2 0.01 0.15 0.97 -0.51 4.01 4.63 1shyB1 GLY 65 HA3 0.04 -0.01 0.31 -0.51 4.01 3.85 1shyB1 ALA 66 H -0.03 1.02 0.41 -0.55 8.40 9.26 1shyB1 ALA 66 HA 0.06 0.03 0.96 -0.75 4.34 4.64 1shyB1 ALA 66 HB3 0.02 -0.00 -0.19 -0.04 1.41 1.19 1shyB1 THR 67 H 0.09 0.59 0.16 -0.55 8.28 8.56 1shyB1 THR 67 HA 0.04 0.01 0.41 -0.75 4.39 4.09 1shyB1 THR 67 HB 0.09 -0.02 0.12 -0.04 4.32 4.48 1shyB1 THR 67 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 1shyB1 ASN 68 H -0.00 0.57 0.20 -0.55 8.53 8.75 1shyB1 ASN 68 HA -0.11 0.11 0.10 -0.75 4.76 4.11 1shyB1 ASN 68 HB2 0.06 0.26 -0.15 -0.04 2.88 3.01 1shyB1 ASN 68 HB3 -0.21 -0.11 0.20 -0.04 2.79 2.63 1shyB1 ASN 68 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 1shyB1 ASN 68 HD22 0.02 0.12 -0.17 -0.04 7.74 7.67 1shyB1 TYR 69 H 0.03 0.62 -0.53 -0.55 8.29 7.85 1shyB1 TYR 69 HA -0.05 0.05 1.09 -0.75 4.56 4.89 1shyB1 TYR 69 HB2 -0.21 0.03 -0.28 -0.04 3.06 2.56 1shyB1 TYR 69 HB3 -0.79 -0.02 -0.19 -0.04 2.98 1.94 1shyB1 TYR 69 HD2 0.03 0.13 -0.15 -0.04 7.15 7.12 1shyB1 TYR 69 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 1shyB1 ILE 70 H 0.07 0.70 0.37 -0.55 8.25 8.84 1shyB1 ILE 70 HA -0.11 0.35 0.78 -0.75 4.18 4.45 1shyB1 ILE 70 HB -0.02 -0.03 0.13 -0.04 1.89 1.93 1shyB1 ILE 70 HG12 -0.04 0.03 0.08 -0.04 1.49 1.51 1shyB1 ILE 70 HG13 -0.03 -0.01 -0.19 -0.04 1.21 0.94 1shyB1 ILE 70 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.67 1shyB1 ILE 70 HD13 -0.20 -0.01 -0.11 -0.04 0.88 0.51 1shyB1 TYR 71 H -0.04 0.51 0.26 -0.55 8.29 8.47 1shyB1 TYR 71 HA 0.08 0.24 1.17 -0.75 4.56 5.29 1shyB1 TYR 71 HB2 0.01 -0.08 0.02 -0.04 3.06 2.97 1shyB1 TYR 71 HB3 -0.09 0.02 0.07 -0.04 2.98 2.94 1shyB1 TYR 71 HD2 0.13 0.03 -0.04 -0.04 7.15 7.24 1shyB1 TYR 71 HE2 -0.11 0.06 -0.08 -0.04 6.85 6.67 1shyB1 VAL 72 H 0.07 0.58 0.38 -0.55 8.24 8.72 1shyB1 VAL 72 HA -0.23 0.44 1.07 -0.75 4.13 4.65 1shyB1 VAL 72 HB -0.07 -0.22 0.23 -0.04 2.12 2.02 1shyB1 VAL 72 HG13 -0.53 0.01 -0.02 -0.04 0.97 0.39 1shyB1 VAL 72 HG23 0.11 0.07 -0.24 -0.04 0.95 0.85 1shyB1 LEU 73 H -0.23 0.65 0.32 -0.55 8.37 8.56 1shyB1 LEU 73 HA -0.22 0.25 0.95 -0.75 4.35 4.58 1shyB1 LEU 73 HB2 -0.18 -0.04 -0.19 -0.04 1.64 1.19 1shyB1 LEU 73 HB3 -0.29 0.06 -0.28 -0.04 1.64 1.09 1shyB1 LEU 73 HG -0.22 0.01 -0.20 -0.04 1.64 1.19 1shyB1 LEU 73 HD13 -0.22 0.04 -0.14 -0.04 0.93 0.57 1shyB1 LEU 73 HD23 -0.89 0.00 -0.40 -0.04 0.89 -0.44 1shyB1 ASN 74 H -0.13 0.51 0.13 -0.55 8.53 8.49 1shyB1 ASN 74 HA -0.19 0.22 0.81 -0.75 4.76 4.85 1shyB1 ASN 74 HB2 -0.09 0.09 0.19 -0.04 2.88 3.02 1shyB1 ASN 74 HB3 -0.12 -0.25 0.04 -0.04 2.79 2.42 1shyB1 ASN 74 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 1shyB1 ASN 74 HD22 -0.04 0.01 0.00 -0.04 7.74 7.67 1shyB1 GLU 75 H -0.21 0.59 0.09 -0.55 8.60 8.52 1shyB1 GLU 75 HA -0.09 0.07 0.11 -0.75 4.29 3.62 1shyB1 GLU 75 HB2 -0.00 -0.05 -0.24 -0.04 2.09 1.75 1shyB1 GLU 75 HB3 -0.06 0.03 0.02 -0.04 1.99 1.94 1shyB1 GLU 75 HG2 -0.08 0.06 -0.43 -0.04 2.34 1.85 1shyB1 GLU 75 HG3 0.08 0.02 -0.11 -0.04 2.34 2.29 1shyB1 GLU 76 H -0.15 0.02 -0.33 -0.55 8.60 7.60 1shyB1 GLU 76 HA -0.15 0.13 0.26 -0.75 4.29 3.77 1shyB1 GLU 76 HB2 -0.13 -0.02 0.07 -0.04 2.09 1.96 1shyB1 GLU 76 HB3 -0.11 -0.03 0.03 -0.04 1.99 1.84 1shyB1 GLU 76 HG2 -0.11 0.03 0.04 -0.04 2.34 2.26 1shyB1 GLU 76 HG3 -0.11 -0.01 -0.00 -0.04 2.34 2.18 1shyB1 ASP 77 H -0.11 -0.03 -0.08 -0.55 8.40 7.63 1shyB1 ASP 77 HA -0.10 0.33 0.99 -0.75 4.63 5.10 1shyB1 ASP 77 HB2 -0.06 0.06 0.12 -0.04 2.71 2.79 1shyB1 ASP 77 HB3 -0.07 -0.00 -0.15 -0.04 2.70 2.43 1shyB1 LEU 78 H -0.11 0.51 -0.01 -0.55 8.37 8.20 1shyB1 LEU 78 HA -0.12 0.06 0.18 -0.75 4.35 3.71 1shyB1 LEU 78 HB2 -0.02 0.17 -0.23 -0.04 1.64 1.52 1shyB1 LEU 78 HB3 0.02 -0.06 0.06 -0.04 1.64 1.62 1shyB1 LEU 78 HG -0.06 0.02 -0.31 -0.04 1.64 1.25 1shyB1 LEU 78 HD13 0.01 0.00 -0.21 -0.04 0.93 0.69 1shyB1 LEU 78 HD23 -0.14 -0.01 -0.25 -0.04 0.89 0.45 1shyB1 GLN 79 H -0.08 -0.03 -0.47 -0.55 8.47 7.35 1shyB1 GLN 79 HA -0.03 0.11 0.59 -0.75 4.36 4.28 1shyB1 GLN 79 HB2 -0.04 -0.00 0.03 -0.04 2.15 2.09 1shyB1 GLN 79 HB3 -0.06 -0.07 -0.05 -0.04 2.02 1.81 1shyB1 GLN 79 HG2 -0.02 0.02 -0.04 -0.04 2.40 2.31 1shyB1 GLN 79 HG3 -0.01 0.03 0.07 -0.04 2.39 2.43 1shyB1 GLN 79 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 1shyB1 GLN 79 HE22 0.01 0.01 0.05 -0.04 7.69 7.72 1shyB1 LYS 80 H -0.11 0.15 0.17 -0.55 8.42 8.07 1shyB1 LYS 80 HA -0.34 0.11 0.61 -0.75 4.32 3.95 1shyB1 LYS 80 HB2 -0.48 0.02 0.09 -0.04 1.87 1.46 1shyB1 LYS 80 HB3 -0.06 -0.01 0.14 -0.04 1.79 1.82 1shyB1 LYS 80 HG2 -0.06 -0.00 -0.33 -0.04 1.46 1.02 1shyB1 LYS 80 HG3 -0.20 -0.02 -0.02 -0.04 1.46 1.19 1shyB1 LYS 80 HD2 -0.08 -0.02 -0.08 -0.04 1.69 1.46 1shyB1 LYS 80 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.62 1shyB1 LYS 80 HE2 0.01 0.04 -0.30 -0.04 2.99 2.69 1shyB1 LYS 80 HE3 0.05 -0.05 -0.19 -0.04 2.99 2.75 1shyB1 VAL 81 H -0.10 0.77 0.50 -0.55 8.24 8.87 1shyB1 VAL 81 HA 0.00 0.14 0.85 -0.75 4.13 4.37 1shyB1 VAL 81 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1shyB1 VAL 81 HG13 0.11 -0.02 -0.06 -0.04 0.97 0.96 1shyB1 VAL 81 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1shyB1 ALA 82 H -0.01 0.32 0.36 -0.55 8.40 8.52 1shyB1 ALA 82 HA 0.07 0.16 0.89 -0.75 4.34 4.70 1shyB1 ALA 82 HB3 0.04 0.00 0.01 -0.04 1.41 1.42 1shyB1 GLU 83 H 0.13 0.19 0.21 -0.55 8.60 8.58 1shyB1 GLU 83 HA 0.28 0.26 0.96 -0.75 4.29 5.04 1shyB1 GLU 83 HB2 0.40 0.02 0.06 -0.04 2.09 2.53 1shyB1 GLU 83 HB3 0.32 -0.00 0.06 -0.04 1.99 2.33 1shyB1 GLU 83 HG2 0.14 -0.05 0.09 -0.04 2.34 2.48 1shyB1 GLU 83 HG3 0.21 0.00 -0.07 -0.04 2.34 2.44 1shyB1 TYR 84 H 0.28 0.70 0.32 -0.55 8.29 9.05 1shyB1 TYR 84 HA 0.08 0.09 0.36 -0.75 4.56 4.33 1shyB1 TYR 84 HB2 0.05 0.02 -0.08 -0.04 3.06 3.01 1shyB1 TYR 84 HB3 0.00 -0.02 0.03 -0.04 2.98 2.95 1shyB1 TYR 84 HD2 0.05 -0.14 -0.49 -0.04 7.15 6.52 1shyB1 TYR 84 HE2 0.04 0.03 -0.16 -0.04 6.85 6.71 1shyB1 LYS 85 H -0.47 0.00 0.06 -0.55 8.42 7.46 1shyB1 LYS 85 HA -0.61 0.14 0.71 -0.75 4.32 3.80 1shyB1 LYS 85 HB2 -0.31 0.07 0.11 -0.04 1.87 1.69 1shyB1 LYS 85 HB3 -0.39 0.03 0.11 -0.04 1.79 1.49 1shyB1 LYS 85 HG2 -0.10 0.03 0.04 -0.04 1.46 1.39 1shyB1 LYS 85 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.35 1shyB1 LYS 85 HD2 -0.62 0.00 0.17 -0.04 1.69 1.20 1shyB1 LYS 85 HD3 -0.36 0.06 0.10 -0.04 1.68 1.44 1shyB1 LYS 85 HE2 -0.22 0.04 0.03 -0.04 2.99 2.80 1shyB1 LYS 85 HE3 -0.12 0.01 0.02 -0.04 2.99 2.86 1shyB1 THR 86 H -0.19 0.27 0.15 -0.55 8.28 7.96 1shyB1 THR 86 HA 0.08 0.13 0.66 -0.75 4.39 4.51 1shyB1 THR 86 HB 0.07 0.00 0.01 -0.04 4.32 4.36 1shyB1 THR 86 HG23 0.07 -0.00 -0.29 -0.04 1.22 0.96 1shyB1 GLY 87 H -0.45 0.15 0.03 -0.55 8.43 7.62 1shyB1 GLY 87 HA2 -0.32 -0.01 0.46 -0.51 4.01 3.63 1shyB1 GLY 87 HA3 -0.28 -0.00 0.15 -0.51 4.01 3.36 1shyB1 PRO 88 HA -0.25 0.05 0.42 -0.51 4.44 4.15 1shyB1 PRO 88 HB2 -0.99 0.02 -0.07 -0.04 2.28 1.20 1shyB1 PRO 88 HB3 -0.38 -0.02 0.03 -0.04 2.02 1.61 1shyB1 PRO 88 HG2 -0.45 0.04 0.04 -0.04 2.03 1.62 1shyB1 PRO 88 HG3 -0.32 0.03 0.05 -0.04 2.03 1.76 1shyB1 PRO 88 HD2 -0.21 0.06 0.21 -0.04 3.68 3.71 1shyB1 PRO 88 HD3 -0.16 0.09 0.17 -0.04 3.65 3.72 1shyB1 VAL 89 H -0.24 0.75 0.42 -0.55 8.24 8.62 1shyB1 VAL 89 HA -0.18 0.13 0.93 -0.75 4.13 4.25 1shyB1 VAL 89 HB -0.08 -0.04 0.05 -0.04 2.12 2.01 1shyB1 VAL 89 HG13 0.00 -0.05 -0.27 -0.04 0.97 0.61 1shyB1 VAL 89 HG23 -0.07 0.11 -0.05 -0.04 0.95 0.89 1shyB1 LEU 90 H 0.06 0.15 0.15 -0.55 8.37 8.19 1shyB1 LEU 90 HA 0.28 0.15 0.89 -0.75 4.35 4.92 1shyB1 LEU 90 HB2 0.65 -0.04 -0.04 -0.04 1.64 2.17 1shyB1 LEU 90 HB3 0.23 0.01 0.15 -0.04 1.64 1.98 1shyB1 LEU 90 HG 0.21 0.22 -0.45 -0.04 1.64 1.58 1shyB1 LEU 90 HD13 0.14 -0.03 -0.24 -0.04 0.93 0.76 1shyB1 LEU 90 HD23 0.07 -0.02 -0.23 -0.04 0.89 0.67 1shyB1 GLU 91 H 0.18 0.78 0.41 -0.55 8.60 9.43 1shyB1 GLU 91 HA 0.14 0.16 0.61 -0.75 4.29 4.44 1shyB1 GLU 91 HB2 0.13 -0.12 0.14 -0.04 2.09 2.20 1shyB1 GLU 91 HB3 0.13 0.03 0.05 -0.04 1.99 2.15 1shyB1 GLU 91 HG2 0.09 -0.01 -0.01 -0.04 2.34 2.37 1shyB1 GLU 91 HG3 0.09 -0.05 -0.01 -0.04 2.34 2.33 1shyB1 HIS 92 H 0.20 0.41 0.21 -0.55 8.41 8.69 1shyB1 HIS 92 HA 0.09 0.15 0.65 -0.75 4.63 4.77 1shyB1 HIS 92 HB2 0.10 0.11 -0.44 -0.04 3.26 2.99 1shyB1 HIS 92 HB3 0.11 -0.24 -0.01 -0.04 3.20 3.02 1shyB1 HIS 92 HD2 0.05 0.03 -0.02 -0.04 6.97 6.99 1shyB1 HIS 92 HE1 0.03 0.05 0.01 -0.04 7.75 7.81 1shyB1 PRO 93 HA 0.09 0.17 0.56 -0.51 4.44 4.74 1shyB1 PRO 93 HB2 -0.08 -0.03 0.03 -0.04 2.28 2.17 1shyB1 PRO 93 HB3 -0.05 0.07 0.09 -0.04 2.02 2.09 1shyB1 PRO 93 HG2 -0.23 0.02 0.10 -0.04 2.03 1.89 1shyB1 PRO 93 HG3 -0.13 0.09 0.10 -0.04 2.03 2.04 1shyB1 PRO 93 HD2 -1.34 -0.04 0.21 -0.04 3.68 2.47 1shyB1 PRO 93 HD3 -0.32 0.26 0.24 -0.04 3.65 3.79 1shyB1 ASP 94 H 0.10 0.03 -0.08 -0.55 8.40 7.90 1shyB1 ASP 94 HA 0.20 0.14 0.40 -0.75 4.63 4.61 1shyB1 ASP 94 HB2 0.54 -0.06 0.03 -0.04 2.71 3.18 1shyB1 ASP 94 HB3 0.14 0.02 -0.03 -0.04 2.70 2.79 1shyB1 CYS 95 H 0.48 -0.08 -0.30 -0.55 8.50 8.05 1shyB1 CYS 95 HA 0.16 0.01 0.53 -0.75 4.58 4.52 1shyB1 CYS 95 HB2 0.10 -0.15 -0.04 -0.04 2.97 2.83 1shyB1 CYS 95 HB3 0.20 0.08 0.05 -0.04 2.97 3.26 1shyB1 PHE 96 H 0.27 0.02 0.16 -0.55 8.34 8.23 1shyB1 PHE 96 HA 0.09 0.22 0.33 -0.75 4.62 4.51 1shyB1 PHE 96 HB2 -0.01 -0.08 0.13 -0.04 3.15 3.15 1shyB1 PHE 96 HB3 -0.06 -0.04 0.09 -0.04 3.06 3.01 1shyB1 PHE 96 HD2 0.07 -0.05 -0.28 -0.04 7.28 6.98 1shyB1 PHE 96 HE2 0.11 0.07 0.01 -0.04 7.38 7.53 1shyB1 PHE 96 HZ 0.08 -0.05 -0.01 -0.04 7.32 7.30 1shyB1 PRO 97 HA 0.02 0.11 -0.01 -0.51 4.44 4.06 1shyB1 PRO 97 HB2 0.37 -0.00 -0.07 -0.04 2.28 2.53 1shyB1 PRO 97 HB3 -0.07 0.24 0.01 -0.04 2.02 2.16 1shyB1 PRO 97 HG2 0.11 0.06 0.02 -0.04 2.03 2.18 1shyB1 PRO 97 HG3 -0.25 0.08 0.04 -0.04 2.03 1.86 1shyB1 PRO 97 HD2 -0.21 0.03 0.10 -0.04 3.68 3.56 1shyB1 PRO 97 HD3 -0.12 0.10 0.19 -0.04 3.65 3.78 1shyB1 CYS 98 H -0.17 0.01 -0.06 -0.55 8.50 7.74 1shyB1 CYS 98 HA 0.02 0.30 1.03 -0.75 4.58 5.17 1shyB1 CYS 98 HB2 -0.17 0.01 -0.03 -0.04 2.97 2.75 1shyB1 CYS 98 HB3 -0.05 -0.03 -0.01 -0.04 2.97 2.85 1shyB1 GLN 99 H -0.03 0.07 -0.10 -0.55 8.47 7.86 1shyB1 GLN 99 HA -0.01 0.10 0.84 -0.75 4.36 4.53 1shyB1 GLN 99 HB2 -0.01 0.03 0.01 -0.04 2.15 2.14 1shyB1 GLN 99 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.97 1shyB1 GLN 99 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.29 1shyB1 GLN 99 HG3 0.05 0.21 0.01 -0.04 2.39 2.62 1shyB1 GLN 99 HE21 -0.06 -0.00 -0.00 -0.04 6.97 6.87 1shyB1 GLN 99 HE22 -0.05 -0.00 -0.00 -0.04 7.69 7.60 1shyB1 ASP 100 H 0.00 0.09 0.13 -0.55 8.40 8.08 1shyB1 ASP 100 HA 0.03 0.29 0.77 -0.75 4.63 4.97 1shyB1 ASP 100 HB2 0.01 0.02 0.03 -0.04 2.71 2.74 1shyB1 ASP 100 HB3 0.01 0.08 -0.07 -0.04 2.70 2.68 1shyB1 CYS 101 H 0.04 0.26 0.07 -0.55 8.50 8.33 1shyB1 CYS 101 HA 0.02 0.07 0.95 -0.75 4.58 4.86 1shyB1 CYS 101 HB2 -0.00 -0.21 -0.18 -0.04 2.97 2.53 1shyB1 CYS 101 HB3 0.01 0.17 -0.27 -0.04 2.97 2.84 1shyB1 SER 102 H 0.03 0.27 0.12 -0.55 8.46 8.33 1shyB1 SER 102 HA 0.07 0.19 0.49 -0.75 4.49 4.48 1shyB1 SER 102 HB2 0.03 0.02 0.16 -0.04 3.95 4.12 1shyB1 SER 102 HB3 0.08 0.10 0.18 -0.04 3.93 4.24 1shyB1 SER 103 H 0.00 0.09 0.13 -0.55 8.46 8.14 1shyB1 SER 103 HA -0.02 0.18 0.67 -0.75 4.49 4.57 1shyB1 SER 103 HB2 -0.02 0.05 0.14 -0.04 3.95 4.09 1shyB1 SER 103 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.03 1shyB1 LYS 104 H -0.03 -0.07 -0.63 -0.55 8.42 7.14 1shyB1 LYS 104 HA -0.09 0.12 0.19 -0.75 4.32 3.78 1shyB1 LYS 104 HB2 -0.15 0.00 -0.25 -0.04 1.87 1.43 1shyB1 LYS 104 HB3 -0.29 0.04 -0.04 -0.04 1.79 1.46 1shyB1 LYS 104 HG2 -0.15 0.17 0.14 -0.04 1.46 1.59 1shyB1 LYS 104 HG3 -0.38 -0.01 -0.04 -0.04 1.46 0.99 1shyB1 LYS 104 HD2 -0.57 -0.02 0.02 -0.04 1.69 1.08 1shyB1 LYS 104 HD3 -0.34 -0.07 0.11 -0.04 1.68 1.34 1shyB1 LYS 104 HE2 -0.08 0.02 -0.03 -0.04 2.99 2.86 1shyB1 LYS 104 HE3 -0.04 0.08 -0.01 -0.04 2.99 2.97 1shyB1 ALA 105 H -0.02 0.12 -0.26 -0.55 8.40 7.69 1shyB1 ALA 105 HA -0.04 0.12 0.19 -0.75 4.34 3.86 1shyB1 ALA 105 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1shyB1 ASN 106 H -0.06 -0.03 -0.54 -0.55 8.53 7.35 1shyB1 ASN 106 HA -0.09 0.12 0.46 -0.75 4.76 4.50 1shyB1 ASN 106 HB2 -0.04 -0.04 -0.09 -0.04 2.88 2.67 1shyB1 ASN 106 HB3 -0.04 0.05 0.03 -0.04 2.79 2.78 1shyB1 ASN 106 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.95 1shyB1 ASN 106 HD22 -0.04 -0.03 -0.10 -0.04 7.74 7.53 1shyB1 LEU 107 H -0.06 0.19 -0.22 -0.55 8.37 7.73 1shyB1 LEU 107 HA 0.00 -0.09 0.39 -0.75 4.35 3.90 1shyB1 LEU 107 HB2 0.03 -0.22 -0.02 -0.04 1.64 1.40 1shyB1 LEU 107 HB3 -0.01 0.09 -0.08 -0.04 1.64 1.60 1shyB1 LEU 107 HG -0.08 0.08 -0.64 -0.04 1.64 0.96 1shyB1 LEU 107 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1shyB1 LEU 107 HD23 -0.13 0.07 -0.01 -0.04 0.89 0.78 1shyB1 SER 108 H 0.15 -0.03 0.17 -0.55 8.46 8.20 1shyB1 SER 108 HA 0.03 0.28 0.92 -0.75 4.49 4.96 1shyB1 SER 108 HB2 0.06 -0.05 0.03 -0.04 3.95 3.96 1shyB1 SER 108 HB3 0.07 0.01 -0.01 -0.04 3.93 3.95 1shyB1 GLY 109 H 0.18 -0.07 0.09 -0.55 8.43 8.08 1shyB1 GLY 109 HA2 0.03 0.15 0.33 -0.51 4.01 4.02 1shyB1 GLY 109 HA3 0.00 0.05 0.45 -0.51 4.01 4.00 1shyB1 GLY 110 H 0.11 0.21 0.06 -0.55 8.43 8.26 1shyB1 GLY 110 HA2 0.17 0.23 1.02 -0.51 4.01 4.93 1shyB1 GLY 110 HA3 0.37 -0.01 0.33 -0.51 4.01 4.19 1shyB1 VAL 111 H 0.14 0.28 0.20 -0.55 8.24 8.32 1shyB1 VAL 111 HA 0.12 0.16 0.89 -0.75 4.13 4.55 1shyB1 VAL 111 HB 0.09 -0.02 -0.07 -0.04 2.12 2.08 1shyB1 VAL 111 HG13 0.10 -0.00 -0.06 -0.04 0.97 0.98 1shyB1 VAL 111 HG23 0.11 0.06 0.01 -0.04 0.95 1.09 1shyB1 TRP 112 H 0.29 0.15 0.17 -0.55 7.97 8.03 1shyB1 TRP 112 HA 0.03 0.10 0.67 -0.75 4.62 4.67 1shyB1 TRP 112 HB2 0.03 -0.01 0.15 -0.04 3.23 3.35 1shyB1 TRP 112 HB3 0.03 -0.00 -0.05 -0.04 3.23 3.16 1shyB1 TRP 112 HD1 0.02 -0.02 -0.15 -0.04 7.22 7.03 1shyB1 TRP 112 HE1 0.01 -0.02 -0.05 -0.04 10.20 10.10 1shyB1 TRP 112 HE3 0.02 -0.02 -0.05 -0.04 7.59 7.51 1shyB1 TRP 112 HZ2 0.00 -0.02 -0.03 -0.04 7.44 7.36 1shyB1 TRP 112 HZ3 0.02 -0.02 -0.03 -0.04 7.13 7.06 1shyB1 TRP 112 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 1shyB1 LYS 113 H -0.02 0.79 0.35 -0.55 8.42 8.98 1shyB1 LYS 113 HA 0.05 0.13 1.00 -0.75 4.32 4.75 1shyB1 LYS 113 HB2 0.08 -0.01 -0.13 -0.04 1.87 1.77 1shyB1 LYS 113 HB3 0.02 0.00 -0.05 -0.04 1.79 1.72 1shyB1 LYS 113 HG2 0.05 0.03 -0.04 -0.04 1.46 1.46 1shyB1 LYS 113 HG3 0.04 -0.07 0.09 -0.04 1.46 1.48 1shyB1 LYS 113 HD2 0.09 0.01 -0.22 -0.04 1.69 1.53 1shyB1 LYS 113 HD3 0.07 0.00 -0.05 -0.04 1.68 1.66 1shyB1 LYS 113 HE2 0.05 0.01 0.01 -0.04 2.99 3.03 1shyB1 LYS 113 HE3 0.05 -0.07 0.08 -0.04 2.99 3.02 1shyB1 ASP 114 H 0.01 0.18 0.18 -0.55 8.40 8.22 1shyB1 ASP 114 HA -0.06 0.04 0.57 -0.75 4.63 4.42 1shyB1 ASP 114 HB2 0.01 0.04 0.17 -0.04 2.71 2.89 1shyB1 ASP 114 HB3 0.01 -0.02 -0.09 -0.04 2.70 2.56 1shyB1 ASN 115 H -0.05 0.14 0.04 -0.55 8.53 8.11 1shyB1 ASN 115 HA -0.02 0.14 0.51 -0.75 4.76 4.63 1shyB1 ASN 115 HB2 -0.07 0.18 -0.02 -0.04 2.88 2.94 1shyB1 ASN 115 HB3 -0.06 -0.12 0.08 -0.04 2.79 2.65 1shyB1 ASN 115 HD21 -0.00 -0.08 -0.02 -0.04 7.03 6.88 1shyB1 ASN 115 HD22 -0.04 0.58 0.06 -0.04 7.74 8.30 1shyB1 ILE 116 H 0.01 0.35 0.07 -0.55 8.25 8.13 1shyB1 ILE 116 HA 0.02 -0.03 0.43 -0.75 4.18 3.85 1shyB1 ILE 116 HB 0.02 0.00 0.11 -0.04 1.89 1.99 1shyB1 ILE 116 HG12 0.03 0.07 -0.00 -0.04 1.49 1.55 1shyB1 ILE 116 HG13 0.03 -0.13 -0.07 -0.04 1.21 0.99 1shyB1 ILE 116 HG23 0.03 0.04 -0.16 -0.04 0.93 0.80 1shyB1 ILE 116 HD13 0.02 0.05 0.02 -0.04 0.88 0.94 1shyB1 ASN 117 H 0.03 0.11 -0.02 -0.55 8.53 8.11 1shyB1 ASN 117 HA 0.02 -0.00 0.54 -0.75 4.76 4.56 1shyB1 ASN 117 HB2 0.02 0.08 -0.12 -0.04 2.88 2.82 1shyB1 ASN 117 HB3 0.04 0.05 -0.16 -0.04 2.79 2.68 1shyB1 ASN 117 HD21 0.02 0.16 0.02 -0.04 7.03 7.20 1shyB1 ASN 117 HD22 0.02 -0.03 -0.11 -0.04 7.74 7.58 1shyB1 MET 118 H 0.03 0.36 0.27 -0.55 8.47 8.57 1shyB1 MET 118 HA 0.04 0.22 0.85 -0.75 4.52 4.88 1shyB1 MET 118 HB2 0.02 0.08 -0.08 -0.04 2.15 2.13 1shyB1 MET 118 HB3 0.04 -0.02 -0.06 -0.04 2.03 1.94 1shyB1 MET 118 HG2 0.02 0.00 -0.43 -0.04 2.63 2.18 1shyB1 MET 118 HG3 0.01 -0.06 -0.47 -0.04 2.56 2.00 1shyB1 MET 118 HE3 0.04 0.06 -0.09 -0.04 2.10 2.07 1shyB1 ALA 119 H 0.03 0.22 0.25 -0.55 8.40 8.35 1shyB1 ALA 119 HA 0.05 0.24 0.81 -0.75 4.34 4.69 1shyB1 ALA 119 HB3 0.05 0.00 -0.13 -0.04 1.41 1.29 1shyB1 LEU 120 H 0.04 0.31 0.05 -0.55 8.37 8.22 1shyB1 LEU 120 HA 0.02 0.17 0.68 -0.75 4.35 4.47 1shyB1 LEU 120 HB2 0.03 0.04 -0.35 -0.04 1.64 1.33 1shyB1 LEU 120 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 1shyB1 LEU 120 HG 0.01 -0.04 -0.25 -0.04 1.64 1.32 1shyB1 LEU 120 HD13 -0.04 0.03 -0.08 -0.04 0.93 0.80 1shyB1 LEU 120 HD23 0.08 -0.03 -0.29 -0.04 0.89 0.61 1shyB1 VAL 121 H 0.01 0.80 0.27 -0.55 8.24 8.77 1shyB1 VAL 121 HA -0.02 0.14 0.89 -0.75 4.13 4.38 1shyB1 VAL 121 HB 0.07 -0.00 0.05 -0.04 2.12 2.20 1shyB1 VAL 121 HG13 -0.08 -0.02 -0.29 -0.04 0.97 0.55 1shyB1 VAL 121 HG23 -0.11 -0.01 -0.20 -0.04 0.95 0.59 1shyB1 VAL 122 H -0.04 0.16 0.17 -0.55 8.24 7.97 1shyB1 VAL 122 HA -0.15 0.24 1.05 -0.75 4.13 4.50 1shyB1 VAL 122 HB -0.08 -0.03 0.13 -0.04 2.12 2.09 1shyB1 VAL 122 HG13 -0.15 -0.01 -0.20 -0.04 0.97 0.57 1shyB1 VAL 122 HG23 -0.37 0.01 -0.05 -0.04 0.95 0.50 1shyB1 ASP 123 H -0.08 0.76 0.33 -0.55 8.40 8.86 1shyB1 ASP 123 HA -0.00 0.17 0.99 -0.75 4.63 5.03 1shyB1 ASP 123 HB2 0.04 0.02 -0.05 -0.04 2.71 2.68 1shyB1 ASP 123 HB3 0.02 0.10 -0.00 -0.04 2.70 2.78 1shyB1 THR 124 H 0.05 -0.03 0.15 -0.55 8.28 7.90 1shyB1 THR 124 HA 0.08 0.29 0.85 -0.75 4.39 4.85 1shyB1 THR 124 HB 0.07 -0.04 -0.23 -0.04 4.32 4.08 1shyB1 THR 124 HG23 0.10 0.00 -0.08 -0.04 1.22 1.20 1shyB1 TYR 125 H 0.13 -0.16 0.11 -0.55 8.29 7.82 1shyB1 TYR 125 HA 0.02 0.09 0.56 -0.75 4.56 4.48 1shyB1 TYR 125 HB2 -0.07 -0.05 0.08 -0.04 3.06 2.98 1shyB1 TYR 125 HB3 -0.25 -0.07 0.06 -0.04 2.98 2.68 1shyB1 TYR 125 HD2 -0.22 -0.01 -0.08 -0.04 7.15 6.80 1shyB1 TYR 125 HE2 0.02 0.16 -0.05 -0.04 6.85 6.94 1shyB1 TYR 126 H 0.03 -0.07 -0.13 -0.55 8.29 7.57 1shyB1 TYR 126 HA -0.10 0.13 0.57 -0.75 4.56 4.40 1shyB1 TYR 126 HB2 0.01 0.01 -0.09 -0.04 3.06 2.95 1shyB1 TYR 126 HB3 -0.03 -0.00 0.07 -0.04 2.98 2.98 1shyB1 TYR 126 HD2 -0.09 0.07 -0.16 -0.04 7.15 6.93 1shyB1 TYR 126 HE2 0.03 0.06 -0.07 -0.04 6.85 6.83 1shyB1 ASP 127 H 0.07 0.07 0.03 -0.55 8.40 8.03 1shyB1 ASP 127 HA 0.06 0.03 0.44 -0.75 4.63 4.41 1shyB1 ASP 127 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1shyB1 ASP 127 HB3 0.00 0.07 -0.00 -0.04 2.70 2.73 1shyB1 ASP 128 H 0.06 0.03 0.14 -0.55 8.40 8.08 1shyB1 ASP 128 HA 0.07 0.18 0.36 -0.75 4.63 4.49 1shyB1 ASP 128 HB2 0.28 0.01 0.10 -0.04 2.71 3.06 1shyB1 ASP 128 HB3 0.40 -0.03 -0.01 -0.04 2.70 3.01 1shyB1 GLN 129 H -0.08 0.47 0.34 -0.55 8.47 8.64 1shyB1 GLN 129 HA -0.63 0.11 0.99 -0.75 4.36 4.07 1shyB1 GLN 129 HB2 -0.16 0.00 -0.16 -0.04 2.15 1.79 1shyB1 GLN 129 HB3 -0.14 0.06 -0.13 -0.04 2.02 1.77 1shyB1 GLN 129 HG2 -0.00 0.28 -0.18 -0.04 2.40 2.46 1shyB1 GLN 129 HG3 -0.04 -0.17 -0.05 -0.04 2.39 2.09 1shyB1 GLN 129 HE21 0.08 0.00 -0.12 -0.04 6.97 6.90 1shyB1 GLN 129 HE22 0.06 -0.12 -0.15 -0.04 7.69 7.44 1shyB1 LEU 130 H -0.70 0.66 0.34 -0.55 8.37 8.13 1shyB1 LEU 130 HA -0.26 0.13 1.05 -0.75 4.35 4.51 1shyB1 LEU 130 HB2 -0.55 -0.02 0.06 -0.04 1.64 1.08 1shyB1 LEU 130 HB3 -0.34 -0.03 0.15 -0.04 1.64 1.39 1shyB1 LEU 130 HG -0.20 0.02 -0.30 -0.04 1.64 1.12 1shyB1 LEU 130 HD13 -0.28 0.04 -0.13 -0.04 0.93 0.52 1shyB1 LEU 130 HD23 -0.46 -0.01 -0.14 -0.04 0.89 0.25 1shyB1 ILE 131 H -0.05 0.84 0.34 -0.55 8.25 8.83 1shyB1 ILE 131 HA 0.03 0.29 0.95 -0.75 4.18 4.70 1shyB1 ILE 131 HB 0.13 0.03 0.10 -0.04 1.89 2.11 1shyB1 ILE 131 HG12 0.05 0.05 -0.16 -0.04 1.49 1.39 1shyB1 ILE 131 HG13 0.02 -0.05 -0.34 -0.04 1.21 0.79 1shyB1 ILE 131 HG23 0.25 -0.02 -0.27 -0.04 0.93 0.85 1shyB1 ILE 131 HD13 0.20 -0.02 -0.16 -0.04 0.88 0.85 1shyB1 SER 132 H 0.06 0.73 0.31 -0.55 8.46 9.02 1shyB1 SER 132 HA 0.04 0.16 0.88 -0.75 4.49 4.82 1shyB1 SER 132 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 1shyB1 SER 132 HB3 -0.01 -0.02 -0.20 -0.04 3.93 3.66 1shyB1 CYS 133 H 0.04 0.50 0.10 -0.55 8.50 8.59 1shyB1 CYS 133 HA 0.01 0.18 0.89 -0.75 4.58 4.91 1shyB1 CYS 133 HB2 0.03 -0.06 0.01 -0.04 2.97 2.90 1shyB1 CYS 133 HB3 -0.01 0.08 -0.22 -0.04 2.97 2.78 1shyB1 GLY 134 H 0.00 0.25 0.01 -0.55 8.43 8.14 1shyB1 GLY 134 HA2 0.01 0.17 0.50 -0.51 4.01 4.18 1shyB1 GLY 134 HA3 0.00 0.04 0.23 -0.51 4.01 3.76 1shyB1 SER 135 H 0.00 0.36 0.09 -0.55 8.46 8.36 1shyB1 SER 135 HA -0.01 0.11 0.26 -0.75 4.49 4.09 1shyB1 SER 135 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 1shyB1 SER 135 HB3 0.01 0.13 0.09 -0.04 3.93 4.12 1shyB1 VAL 136 H -0.02 0.02 -0.51 -0.55 8.24 7.18 1shyB1 VAL 136 HA -0.00 0.23 -0.05 -0.75 4.13 3.56 1shyB1 VAL 136 HB -0.01 -0.13 -0.10 -0.04 2.12 1.84 1shyB1 VAL 136 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.82 1shyB1 VAL 136 HG23 0.00 0.04 -0.22 -0.04 0.95 0.73 1shyB1 ASN 137 H -0.03 0.04 -0.01 -0.55 8.53 7.99 1shyB1 ASN 137 HA -0.03 0.26 0.81 -0.75 4.76 5.05 1shyB1 ASN 137 HB2 -0.01 -0.08 0.13 -0.04 2.88 2.88 1shyB1 ASN 137 HB3 -0.01 0.18 0.25 -0.04 2.79 3.17 1shyB1 ASN 137 HD21 0.03 -0.01 -0.14 -0.04 7.03 6.87 1shyB1 ASN 137 HD22 0.01 -0.07 -0.09 -0.04 7.74 7.54 1shyB1 ARG 138 H -0.11 0.37 -0.33 -0.55 8.46 7.83 1shyB1 ARG 138 HA -0.24 0.04 0.19 -0.75 4.34 3.58 1shyB1 ARG 138 HB2 -0.38 -0.01 -0.24 -0.04 1.90 1.23 1shyB1 ARG 138 HB3 -0.38 0.03 0.22 -0.04 1.80 1.63 1shyB1 ARG 138 HG2 -1.00 -0.06 0.01 -0.04 1.67 0.59 1shyB1 ARG 138 HG3 -0.66 0.03 0.04 -0.04 1.67 1.04 1shyB1 ARG 138 HD2 -0.35 0.25 -0.00 -0.04 3.22 3.07 1shyB1 ARG 138 HD3 -0.30 -0.04 -0.04 -0.04 3.22 2.80 1shyB1 GLY 139 H -0.09 -0.11 -0.56 -0.55 8.43 7.13 1shyB1 GLY 139 HA2 -0.06 0.17 0.11 -0.51 4.01 3.72 1shyB1 GLY 139 HA3 -0.10 0.40 0.28 -0.51 4.01 4.08 1shyB1 THR 140 H -0.06 -0.01 -0.11 -0.55 8.28 7.56 1shyB1 THR 140 HA -0.10 0.36 0.62 -0.75 4.39 4.52 1shyB1 THR 140 HB -0.08 0.18 -0.26 -0.04 4.32 4.12 1shyB1 THR 140 HG23 0.01 -0.00 0.06 -0.04 1.22 1.24 1shyB1 CYS 141 H -0.04 0.23 0.24 -0.55 8.50 8.37 1shyB1 CYS 141 HA 0.01 0.08 0.58 -0.75 4.58 4.49 1shyB1 CYS 141 HB2 0.12 -0.01 -0.02 -0.04 2.97 3.01 1shyB1 CYS 141 HB3 0.07 0.01 -0.14 -0.04 2.97 2.87 1shyB1 GLN 142 H 0.00 0.53 0.41 -0.55 8.47 8.87 1shyB1 GLN 142 HA -0.03 0.17 0.98 -0.75 4.36 4.72 1shyB1 GLN 142 HB2 -0.25 0.07 -0.15 -0.04 2.15 1.78 1shyB1 GLN 142 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.90 1shyB1 GLN 142 HG2 -0.02 0.00 0.09 -0.04 2.40 2.43 1shyB1 GLN 142 HG3 -0.12 -0.05 -0.04 -0.04 2.39 2.13 1shyB1 GLN 142 HE21 0.15 0.03 -0.09 -0.04 6.97 7.01 1shyB1 GLN 142 HE22 -0.03 -0.04 -0.12 -0.04 7.69 7.45 1shyB1 ARG 143 H -0.08 0.64 0.27 -0.55 8.46 8.74 1shyB1 ARG 143 HA -0.07 0.32 1.23 -0.75 4.34 5.07 1shyB1 ARG 143 HB2 -0.05 -0.01 -0.12 -0.04 1.90 1.67 1shyB1 ARG 143 HB3 -0.04 -0.05 -0.05 -0.04 1.80 1.62 1shyB1 ARG 143 HG2 -0.04 -0.03 -0.00 -0.04 1.67 1.55 1shyB1 ARG 143 HG3 0.01 -0.03 0.13 -0.04 1.67 1.74 1shyB1 ARG 143 HD2 -0.06 -0.10 -0.08 -0.04 3.22 2.94 1shyB1 ARG 143 HD3 -0.11 0.25 0.01 -0.04 3.22 3.34 1shyB1 HIS 144 H -0.02 0.87 0.35 -0.55 8.41 9.07 1shyB1 HIS 144 HA -0.18 0.22 0.93 -0.75 4.63 4.85 1shyB1 HIS 144 HB2 -0.36 -0.18 0.20 -0.04 3.26 2.89 1shyB1 HIS 144 HB3 -0.24 0.03 0.00 -0.04 3.20 2.95 1shyB1 HIS 144 HD2 -0.22 0.18 -0.08 -0.04 6.97 6.81 1shyB1 HIS 144 HE1 -1.50 -0.04 -0.14 -0.04 7.75 6.02 1shyB1 VAL 145 H -0.09 0.88 0.25 -0.55 8.24 8.73 1shyB1 VAL 145 HA -0.26 0.12 0.90 -0.75 4.13 4.13 1shyB1 VAL 145 HB -0.01 -0.07 0.10 -0.04 2.12 2.09 1shyB1 VAL 145 HG13 -0.04 0.05 -0.19 -0.04 0.97 0.75 1shyB1 VAL 145 HG23 0.03 0.01 -0.13 -0.04 0.95 0.81 1shyB1 PHE 146 H -0.49 0.24 0.17 -0.55 8.34 7.71 1shyB1 PHE 146 HA -0.01 0.09 0.41 -0.75 4.62 4.35 1shyB1 PHE 146 HB2 -0.03 -0.02 0.03 -0.04 3.15 3.09 1shyB1 PHE 146 HB3 0.01 0.10 -0.02 -0.04 3.06 3.10 1shyB1 PHE 146 HD2 -0.00 -0.02 -0.25 -0.04 7.28 6.95 1shyB1 PHE 146 HE2 -0.23 -0.04 -0.21 -0.04 7.38 6.85 1shyB1 PHE 146 HZ -0.67 -0.05 -0.16 -0.04 7.32 6.41 1shyB1 PRO 147 HA 0.06 0.09 0.56 -0.51 4.44 4.64 1shyB1 PRO 147 HB2 0.13 -0.19 0.06 -0.04 2.28 2.23 1shyB1 PRO 147 HB3 0.10 0.00 0.15 -0.04 2.02 2.23 1shyB1 PRO 147 HG2 0.10 -0.08 0.15 -0.04 2.03 2.17 1shyB1 PRO 147 HG3 0.08 0.07 0.15 -0.04 2.03 2.29 1shyB1 PRO 147 HD2 0.14 0.17 0.32 -0.04 3.68 4.27 1shyB1 PRO 147 HD3 0.11 0.37 0.37 -0.04 3.65 4.46 1shyB1 HIS 148 H 0.18 0.11 0.11 -0.55 8.41 8.26 1shyB1 HIS 148 HA 0.09 0.18 0.04 -0.75 4.63 4.19 1shyB1 HIS 148 HB2 0.05 -0.04 0.13 -0.04 3.26 3.37 1shyB1 HIS 148 HB3 0.05 0.00 0.17 -0.04 3.20 3.38 1shyB1 HIS 148 HD2 0.04 -0.01 0.03 -0.04 6.97 6.98 1shyB1 HIS 148 HE1 0.05 -0.01 0.01 -0.04 7.75 7.75 1shyB1 ASN 149 H 0.13 -0.02 -0.70 -0.55 8.53 7.38 1shyB1 ASN 149 HA 0.09 0.13 0.19 -0.75 4.76 4.43 1shyB1 ASN 149 HB2 0.09 -0.04 -0.16 -0.04 2.88 2.72 1shyB1 ASN 149 HB3 0.07 -0.05 -0.05 -0.04 2.79 2.72 1shyB1 ASN 149 HD21 0.04 -0.01 0.01 -0.04 7.03 7.03 1shyB1 ASN 149 HD22 0.04 -0.04 -0.04 -0.04 7.74 7.66 1shyB1 HIS 150 H 0.17 0.03 0.03 -0.55 8.41 8.10 1shyB1 HIS 150 HA 0.01 0.07 0.67 -0.75 4.63 4.63 1shyB1 HIS 150 HB2 0.04 0.02 0.13 -0.04 3.26 3.41 1shyB1 HIS 150 HB3 0.05 0.01 0.15 -0.04 3.20 3.37 1shyB1 HIS 150 HD2 -0.01 -0.04 0.12 -0.04 6.97 6.99 1shyB1 HIS 150 HE1 0.03 0.07 -0.06 -0.04 7.75 7.76 1shyB1 THR 151 H 0.06 0.17 0.20 -0.55 8.28 8.16 1shyB1 THR 151 HA -0.25 0.23 0.63 -0.75 4.39 4.25 1shyB1 THR 151 HB -0.45 -0.02 0.03 -0.04 4.32 3.84 1shyB1 THR 151 HG23 -0.41 0.02 -0.04 -0.04 1.22 0.75 1shyB1 ALA 152 H -0.35 0.04 -0.08 -0.55 8.40 7.47 1shyB1 ALA 152 HA -0.19 0.22 0.61 -0.75 4.34 4.22 1shyB1 ALA 152 HB3 -0.17 0.01 0.01 -0.04 1.41 1.22 1shyB1 ASP 153 H -0.18 0.19 -0.79 -0.55 8.40 7.07 1shyB1 ASP 153 HA -0.08 0.15 0.55 -0.75 4.63 4.49 1shyB1 ASP 153 HB2 -0.26 -0.07 -0.01 -0.04 2.71 2.33 1shyB1 ASP 153 HB3 0.04 0.18 0.20 -0.04 2.70 3.07 1shyB1 ILE 154 H 0.10 0.46 -0.23 -0.55 8.25 8.02 1shyB1 ILE 154 HA 0.02 0.09 0.31 -0.75 4.18 3.85 1shyB1 ILE 154 HB 0.10 0.04 -0.14 -0.04 1.89 1.85 1shyB1 ILE 154 HG12 0.27 0.03 -0.24 -0.04 1.49 1.50 1shyB1 ILE 154 HG13 0.12 0.01 -0.19 -0.04 1.21 1.11 1shyB1 ILE 154 HG23 -0.51 0.00 -0.11 -0.04 0.93 0.27 1shyB1 ILE 154 HD13 0.10 -0.00 -0.20 -0.04 0.88 0.74 1shyB1 GLN 155 H 0.11 -0.09 -0.77 -0.55 8.47 7.17 1shyB1 GLN 155 HA 0.43 0.20 0.17 -0.75 4.36 4.40 1shyB1 GLN 155 HB2 0.20 0.08 -0.05 -0.04 2.15 2.33 1shyB1 GLN 155 HB3 0.11 -0.09 0.03 -0.04 2.02 2.03 1shyB1 GLN 155 HG2 0.08 -0.04 -0.07 -0.04 2.40 2.34 1shyB1 GLN 155 HG3 0.10 0.05 -0.27 -0.04 2.39 2.23 1shyB1 GLN 155 HE21 0.02 -0.07 0.05 -0.04 6.97 6.93 1shyB1 GLN 155 HE22 0.11 0.03 0.08 -0.04 7.69 7.87 1shyB1 SER 156 H 0.08 -0.01 -0.01 -0.55 8.46 7.97 1shyB1 SER 156 HA 0.05 0.11 0.35 -0.75 4.49 4.25 1shyB1 SER 156 HB2 0.05 0.01 0.09 -0.04 3.95 4.05 1shyB1 SER 156 HB3 0.07 -0.08 0.12 -0.04 3.93 3.99 1shyB1 GLU 157 H 0.01 0.17 -0.12 -0.55 8.60 8.12 1shyB1 GLU 157 HA -0.11 0.20 0.98 -0.75 4.29 4.61 1shyB1 GLU 157 HB2 -0.01 -0.03 -0.05 -0.04 2.09 1.96 1shyB1 GLU 157 HB3 -0.01 0.13 0.15 -0.04 1.99 2.22 1shyB1 GLU 157 HG2 -0.05 -0.02 -0.26 -0.04 2.34 1.97 1shyB1 GLU 157 HG3 -0.12 0.02 -0.06 -0.04 2.34 2.13 1shyB1 VAL 158 H -0.24 0.28 0.03 -0.55 8.24 7.77 1shyB1 VAL 158 HA -0.27 0.37 1.11 -0.75 4.13 4.59 1shyB1 VAL 158 HB -0.08 -0.03 0.07 -0.04 2.12 2.04 1shyB1 VAL 158 HG13 -0.40 -0.02 -0.33 -0.04 0.97 0.18 1shyB1 VAL 158 HG23 -0.08 -0.05 -0.24 -0.04 0.95 0.53 1shyB1 HIS 159 H -0.07 0.48 0.28 -0.55 8.41 8.56 1shyB1 HIS 159 HA -0.06 0.12 0.99 -0.75 4.63 4.92 1shyB1 HIS 159 HB2 -0.08 -0.02 0.07 -0.04 3.26 3.19 1shyB1 HIS 159 HB3 -0.06 0.08 0.06 -0.04 3.20 3.24 1shyB1 HIS 159 HD2 -0.09 0.05 -0.08 -0.04 6.97 6.80 1shyB1 HIS 159 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.59 1shyB1 CYS 160 H 0.01 0.13 0.17 -0.55 8.50 8.26 1shyB1 CYS 160 HA -0.01 0.07 0.69 -0.75 4.58 4.58 1shyB1 CYS 160 HB2 -0.00 -0.01 0.12 -0.04 2.97 3.04 1shyB1 CYS 160 HB3 0.02 -0.02 0.14 -0.04 2.97 3.06 1shyB1 ILE 161 H 0.04 0.65 0.24 -0.55 8.25 8.62 1shyB1 ILE 161 HA 0.02 0.18 0.97 -0.75 4.18 4.59 1shyB1 ILE 161 HB 0.11 0.09 0.17 -0.04 1.89 2.21 1shyB1 ILE 161 HG12 -0.06 0.11 -0.19 -0.04 1.49 1.31 1shyB1 ILE 161 HG13 -0.00 0.00 -0.14 -0.04 1.21 1.03 1shyB1 ILE 161 HG23 -0.14 -0.05 -0.33 -0.04 0.93 0.37 1shyB1 ILE 161 HD13 -0.11 -0.05 -0.20 -0.04 0.88 0.48 1shyB1 PHE 162 H 0.14 0.27 -0.16 -0.55 8.34 8.03 1shyB1 PHE 162 HA -0.03 0.05 0.46 -0.75 4.62 4.34 1shyB1 PHE 162 HB2 -0.05 0.17 -0.18 -0.04 3.15 3.05 1shyB1 PHE 162 HB3 -0.02 -0.08 -0.05 -0.04 3.06 2.86 1shyB1 PHE 162 HD2 -0.07 0.06 -0.96 -0.04 7.28 6.28 1shyB1 PHE 162 HE2 -0.13 -0.02 -0.20 -0.04 7.38 6.99 1shyB1 PHE 162 HZ 0.08 0.04 -0.04 -0.04 7.32 7.35 1shyB1 SER 163 H 0.11 0.06 0.09 -0.55 8.46 8.18 1shyB1 SER 163 HA 0.14 0.12 0.77 -0.75 4.49 4.77 1shyB1 SER 163 HB2 0.02 0.33 0.19 -0.04 3.95 4.45 1shyB1 SER 163 HB3 0.02 -0.09 0.10 -0.04 3.93 3.92 1shyB1 PRO 164 HA 0.49 0.08 0.33 -0.51 4.44 4.83 1shyB1 PRO 164 HB2 0.10 0.03 -0.06 -0.04 2.28 2.31 1shyB1 PRO 164 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 1shyB1 PRO 164 HG2 0.06 -0.02 0.06 -0.04 2.03 2.08 1shyB1 PRO 164 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1shyB1 PRO 164 HD2 0.07 0.04 0.22 -0.04 3.68 3.97 1shyB1 PRO 164 HD3 0.06 0.22 0.26 -0.04 3.65 4.14 1shyB1 GLN 165 H 0.21 0.19 0.14 -0.55 8.47 8.46 1shyB1 GLN 165 HA 0.06 0.04 0.49 -0.75 4.36 4.20 1shyB1 GLN 165 HB2 0.08 0.07 0.09 -0.04 2.15 2.35 1shyB1 GLN 165 HB3 0.08 0.05 0.07 -0.04 2.02 2.18 1shyB1 GLN 165 HG2 0.02 0.27 -0.11 -0.04 2.40 2.55 1shyB1 GLN 165 HG3 0.04 -0.19 -0.26 -0.04 2.39 1.93 1shyB1 GLN 165 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 1shyB1 GLN 165 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.56 1shyB1 ILE 166 H 0.04 -0.01 0.13 -0.55 8.25 7.86 1shyB1 ILE 166 HA 0.05 0.27 0.83 -0.75 4.18 4.57 1shyB1 ILE 166 HB 0.04 0.05 -0.05 -0.04 1.89 1.89 1shyB1 ILE 166 HG12 0.03 -0.04 -0.07 -0.04 1.49 1.37 1shyB1 ILE 166 HG13 0.04 0.04 -0.02 -0.04 1.21 1.23 1shyB1 ILE 166 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1shyB1 ILE 166 HD13 0.05 0.02 -0.30 -0.04 0.88 0.61 1shyB1 GLU 167 H 0.03 0.00 0.10 -0.55 8.60 8.18 1shyB1 GLU 167 HA 0.02 0.12 0.53 -0.75 4.29 4.21 1shyB1 GLU 167 HB2 0.02 -0.06 0.14 -0.04 2.09 2.15 1shyB1 GLU 167 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 1shyB1 GLU 167 HG2 0.02 -0.05 0.09 -0.04 2.34 2.35 1shyB1 GLU 167 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 1shyB1 GLU 168 H 0.03 0.07 -0.07 -0.55 8.60 8.09 1shyB1 GLU 168 HA 0.03 0.28 0.83 -0.75 4.29 4.68 1shyB1 GLU 168 HB2 0.05 -0.02 0.12 -0.04 2.09 2.20 1shyB1 GLU 168 HB3 0.06 -0.08 0.16 -0.04 1.99 2.08 1shyB1 GLU 168 HG2 0.03 0.05 -0.10 -0.04 2.34 2.28 1shyB1 GLU 168 HG3 0.05 -0.00 -0.01 -0.04 2.34 2.34 1shyB1 PRO 169 HA 0.06 0.12 0.18 -0.51 4.44 4.29 1shyB1 PRO 169 HB2 0.04 -0.03 -0.05 -0.04 2.28 2.21 1shyB1 PRO 169 HB3 0.06 0.09 0.12 -0.04 2.02 2.25 1shyB1 PRO 169 HG2 0.04 -0.01 0.01 -0.04 2.03 2.03 1shyB1 PRO 169 HG3 0.04 0.13 -0.05 -0.04 2.03 2.11 1shyB1 PRO 169 HD2 0.03 0.05 0.04 -0.04 3.68 3.76 1shyB1 PRO 169 HD3 0.03 0.36 -0.62 -0.04 3.65 3.38 1shyB1 SER 170 H 0.04 -0.08 -0.87 -0.55 8.46 7.00 1shyB1 SER 170 HA 0.02 0.09 0.61 -0.75 4.49 4.45 1shyB1 SER 170 HB2 0.03 0.01 -0.09 -0.04 3.95 3.86 1shyB1 SER 170 HB3 0.02 -0.02 0.05 -0.04 3.93 3.95 1shyB1 GLN 171 H 0.05 0.33 0.02 -0.55 8.47 8.32 1shyB1 GLN 171 HA 0.06 0.10 0.40 -0.75 4.36 4.17 1shyB1 GLN 171 HB2 0.09 0.05 0.12 -0.04 2.15 2.37 1shyB1 GLN 171 HB3 0.15 -0.03 -0.01 -0.04 2.02 2.08 1shyB1 GLN 171 HG2 0.12 -0.06 -0.03 -0.04 2.40 2.38 1shyB1 GLN 171 HG3 0.25 -0.03 -0.04 -0.04 2.39 2.53 1shyB1 GLN 171 HE21 0.18 0.08 -0.12 -0.04 6.97 7.07 1shyB1 GLN 171 HE22 0.45 -0.05 -0.09 -0.04 7.69 7.95 1shyB1 CYS 172 H 0.08 0.11 -0.03 -0.55 8.50 8.12 1shyB1 CYS 172 HA -0.11 0.14 0.67 -0.75 4.58 4.52 1shyB1 CYS 172 HB2 0.06 0.36 -0.00 -0.04 2.97 3.35 1shyB1 CYS 172 HB3 -0.07 0.12 0.18 -0.04 2.97 3.16 1shyB1 PRO 173 HA -0.58 0.20 0.25 -0.51 4.44 3.80 1shyB1 PRO 173 HB2 -0.39 0.22 -0.25 -0.04 2.28 1.81 1shyB1 PRO 173 HB3 -1.11 -0.09 -0.09 -0.04 2.02 0.68 1shyB1 PRO 173 HG2 -0.18 0.10 0.02 -0.04 2.03 1.92 1shyB1 PRO 173 HG3 -0.15 -0.05 -0.04 -0.04 2.03 1.75 1shyB1 PRO 173 HD2 -0.22 0.15 0.04 -0.04 3.68 3.61 1shyB1 PRO 173 HD3 -0.10 0.21 -0.15 -0.04 3.65 3.57 1shyB1 ASP 174 H -0.35 0.13 -0.43 -0.55 8.40 7.20 1shyB1 ASP 174 HA -0.13 0.09 0.83 -0.75 4.63 4.67 1shyB1 ASP 174 HB2 -0.65 0.05 0.00 -0.04 2.71 2.07 1shyB1 ASP 174 HB3 -0.15 0.30 0.24 -0.04 2.70 3.05 1shyB1 CYS 175 H -0.29 0.20 -0.40 -0.55 8.50 7.46 1shyB1 CYS 175 HA -0.24 0.18 0.59 -0.75 4.58 4.36 1shyB1 CYS 175 HB2 -0.20 0.18 0.22 -0.04 2.97 3.14 1shyB1 CYS 175 HB3 -0.21 0.13 0.06 -0.04 2.97 2.90 1shyB1 VAL 176 H -0.20 0.67 0.17 -0.55 8.24 8.33 1shyB1 VAL 176 HA -0.19 0.09 0.20 -0.75 4.13 3.47 1shyB1 VAL 176 HB -0.18 -0.08 -0.00 -0.04 2.12 1.82 1shyB1 VAL 176 HG13 -0.16 -0.03 -0.26 -0.04 0.97 0.48 1shyB1 VAL 176 HG23 -0.63 0.03 -0.13 -0.04 0.95 0.18 1shyB1 VAL 177 H -0.10 0.28 0.05 -0.55 8.24 7.92 1shyB1 VAL 177 HA -0.03 0.14 0.21 -0.75 4.13 3.70 1shyB1 VAL 177 HB -0.04 -0.07 -0.19 -0.04 2.12 1.78 1shyB1 VAL 177 HG13 -0.01 -0.01 -0.51 -0.04 0.97 0.40 1shyB1 VAL 177 HG23 0.01 -0.01 -0.26 -0.04 0.95 0.66 1shyB1 SER 178 H 0.00 0.19 -0.02 -0.55 8.46 8.09 1shyB1 SER 178 HA -0.02 0.22 1.01 -0.75 4.49 4.95 1shyB1 SER 178 HB2 -0.00 0.03 -0.04 -0.04 3.95 3.90 1shyB1 SER 178 HB3 0.02 0.08 0.05 -0.04 3.93 4.04 1shyB1 ALA 179 H -0.00 0.27 0.05 -0.55 8.40 8.17 1shyB1 ALA 179 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 1shyB1 ALA 179 HB3 0.02 0.07 0.11 -0.04 1.41 1.57 1shyB1 LEU 180 H 0.04 0.07 -0.60 -0.55 8.37 7.34 1shyB1 LEU 180 HA 0.04 0.24 0.97 -0.75 4.35 4.85 1shyB1 LEU 180 HB2 0.05 0.01 0.14 -0.04 1.64 1.80 1shyB1 LEU 180 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 1shyB1 LEU 180 HG 0.05 -0.07 -0.07 -0.04 1.64 1.51 1shyB1 LEU 180 HD13 0.06 0.03 -0.32 -0.04 0.93 0.66 1shyB1 LEU 180 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.82 1shyB1 GLY 181 H 0.05 0.54 -0.29 -0.55 8.43 8.18 1shyB1 GLY 181 HA2 0.08 0.00 0.36 -0.51 4.01 3.94 1shyB1 GLY 181 HA3 0.10 0.11 0.79 -0.51 4.01 4.50 1shyB1 ALA 182 H 0.09 0.27 0.26 -0.55 8.40 8.47 1shyB1 ALA 182 HA 0.08 0.38 1.02 -0.75 4.34 5.07 1shyB1 ALA 182 HB3 0.04 -0.08 0.00 -0.04 1.41 1.34 1shyB1 LYS 183 H 0.09 0.67 0.36 -0.55 8.42 8.99 1shyB1 LYS 183 HA 0.11 0.18 0.51 -0.75 4.32 4.36 1shyB1 LYS 183 HB2 0.30 -0.08 0.04 -0.04 1.87 2.09 1shyB1 LYS 183 HB3 0.12 -0.07 -0.09 -0.04 1.79 1.71 1shyB1 LYS 183 HG2 0.16 0.21 -0.02 -0.04 1.46 1.78 1shyB1 LYS 183 HG3 0.20 -0.05 -0.40 -0.04 1.46 1.17 1shyB1 LYS 183 HD2 0.09 -0.17 0.02 -0.04 1.69 1.59 1shyB1 LYS 183 HD3 0.09 -0.04 0.17 -0.04 1.68 1.86 1shyB1 LYS 183 HE2 0.15 0.28 0.09 -0.04 2.99 3.46 1shyB1 LYS 183 HE3 0.11 -0.09 0.14 -0.04 2.99 3.11 1shyB1 VAL 184 H 0.06 0.26 0.14 -0.55 8.24 8.15 1shyB1 VAL 184 HA 0.13 0.31 1.05 -0.75 4.13 4.86 1shyB1 VAL 184 HB 0.05 -0.07 0.05 -0.04 2.12 2.11 1shyB1 VAL 184 HG13 0.01 -0.02 -0.33 -0.04 0.97 0.60 1shyB1 VAL 184 HG23 0.07 0.00 -0.31 -0.04 0.95 0.68 1shyB1 LEU 185 H 0.12 0.87 0.33 -0.55 8.37 9.14 1shyB1 LEU 185 HA -0.07 0.13 0.94 -0.75 4.35 4.59 1shyB1 LEU 185 HB2 -0.15 0.08 -0.09 -0.04 1.64 1.44 1shyB1 LEU 185 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 1shyB1 LEU 185 HG -0.00 -0.06 -0.21 -0.04 1.64 1.33 1shyB1 LEU 185 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.76 1shyB1 LEU 185 HD23 -0.31 0.01 -0.26 -0.04 0.89 0.29 1shyB1 SER 186 H -0.15 0.21 0.20 -0.55 8.46 8.17 1shyB1 SER 186 HA -0.27 0.36 1.19 -0.75 4.49 5.01 1shyB1 SER 186 HB2 -1.50 0.04 -0.05 -0.04 3.95 2.40 1shyB1 SER 186 HB3 -0.58 -0.03 -0.00 -0.04 3.93 3.27 1shyB1 SER 187 H 0.04 0.71 0.35 -0.55 8.46 9.02 1shyB1 SER 187 HA -0.01 0.08 0.78 -0.75 4.49 4.58 1shyB1 SER 187 HB2 0.02 -0.00 0.08 -0.04 3.95 4.01 1shyB1 SER 187 HB3 0.07 0.00 -0.31 -0.04 3.93 3.66 1shyB1 VAL 188 H -0.05 0.14 0.18 -0.55 8.24 7.97 1shyB1 VAL 188 HA -0.13 0.19 0.79 -0.75 4.13 4.22 1shyB1 VAL 188 HB -0.24 -0.00 -0.02 -0.04 2.12 1.81 1shyB1 VAL 188 HG13 -0.78 -0.02 -0.15 -0.04 0.97 -0.02 1shyB1 VAL 188 HG23 -0.10 0.00 0.09 -0.04 0.95 0.90 1shyB1 LYS 189 H -0.07 0.71 0.26 -0.55 8.42 8.77 1shyB1 LYS 189 HA -0.03 0.03 0.66 -0.75 4.32 4.22 1shyB1 LYS 189 HB2 0.08 0.07 -0.43 -0.04 1.87 1.54 1shyB1 LYS 189 HB3 0.09 -0.03 -0.02 -0.04 1.79 1.79 1shyB1 LYS 189 HG2 0.08 0.01 -0.04 -0.04 1.46 1.47 1shyB1 LYS 189 HG3 0.02 -0.10 0.10 -0.04 1.46 1.44 1shyB1 LYS 189 HD2 0.04 0.04 -0.04 -0.04 1.69 1.69 1shyB1 LYS 189 HD3 0.06 0.08 -0.05 -0.04 1.68 1.74 1shyB1 LYS 189 HE2 0.00 -0.05 0.06 -0.04 2.99 2.96 1shyB1 LYS 189 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 1shyB1 ASP 190 H -0.02 0.19 0.14 -0.55 8.40 8.16 1shyB1 ASP 190 HA -0.03 0.06 0.34 -0.75 4.63 4.24 1shyB1 ASP 190 HB2 0.10 0.13 -0.21 -0.04 2.71 2.69 1shyB1 ASP 190 HB3 0.05 0.04 0.27 -0.04 2.70 3.02 1shyB1 ARG 191 H -0.14 0.04 -0.19 -0.55 8.46 7.63 1shyB1 ARG 191 HA -0.13 -0.01 0.22 -0.75 4.34 3.66 1shyB1 ARG 191 HB2 -0.27 0.30 0.18 -0.04 1.90 2.07 1shyB1 ARG 191 HB3 -0.06 -0.02 0.17 -0.04 1.80 1.86 1shyB1 ARG 191 HG2 0.08 0.01 0.00 -0.04 1.67 1.72 1shyB1 ARG 191 HG3 -0.01 -0.10 -0.12 -0.04 1.67 1.40 1shyB1 ARG 191 HD2 -0.07 0.03 -0.17 -0.04 3.22 2.97 1shyB1 ARG 191 HD3 -0.06 0.02 -0.04 -0.04 3.22 3.10 1shyB1 PHE 192 H -0.04 0.33 -0.66 -0.55 8.34 7.42 1shyB1 PHE 192 HA 0.05 0.17 0.88 -0.75 4.62 4.97 1shyB1 PHE 192 HB2 -0.00 0.11 0.05 -0.04 3.15 3.27 1shyB1 PHE 192 HB3 0.01 0.04 -0.07 -0.04 3.06 3.00 1shyB1 PHE 192 HD2 0.06 -0.01 0.02 -0.04 7.28 7.30 1shyB1 PHE 192 HE2 0.04 -0.07 -0.00 -0.04 7.38 7.31 1shyB1 PHE 192 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.26 1shyB1 ILE 193 H 0.08 0.16 0.04 -0.55 8.25 7.98 1shyB1 ILE 193 HA -0.03 0.07 0.76 -0.75 4.18 4.23 1shyB1 ILE 193 HB -0.00 -0.03 0.12 -0.04 1.89 1.94 1shyB1 ILE 193 HG12 -0.10 -0.03 -0.04 -0.04 1.49 1.28 1shyB1 ILE 193 HG13 -0.21 -0.03 -0.09 -0.04 1.21 0.84 1shyB1 ILE 193 HG23 0.29 0.02 -0.21 -0.04 0.93 0.98 1shyB1 ILE 193 HD13 -0.63 -0.01 -0.05 -0.04 0.88 0.15 1shyB1 ASN 194 H 0.07 0.67 0.32 -0.55 8.53 9.05 1shyB1 ASN 194 HA 0.08 0.22 1.02 -0.75 4.76 5.32 1shyB1 ASN 194 HB2 0.07 0.05 0.08 -0.04 2.88 3.04 1shyB1 ASN 194 HB3 -0.36 0.03 -0.13 -0.04 2.79 2.29 1shyB1 ASN 194 HD21 0.10 -0.08 -0.06 -0.04 7.03 6.96 1shyB1 ASN 194 HD22 0.15 -0.01 -0.20 -0.04 7.74 7.64 1shyB1 PHE 195 H 0.10 0.85 0.34 -0.55 8.34 9.08 1shyB1 PHE 195 HA -0.00 0.18 1.07 -0.75 4.62 5.11 1shyB1 PHE 195 HB2 -0.05 0.11 0.12 -0.04 3.15 3.29 1shyB1 PHE 195 HB3 -0.09 0.04 -0.13 -0.04 3.06 2.84 1shyB1 PHE 195 HD2 -0.00 -0.04 -0.47 -0.04 7.28 6.72 1shyB1 PHE 195 HE2 0.07 -0.06 -0.23 -0.04 7.38 7.12 1shyB1 PHE 195 HZ 0.12 -0.02 -0.19 -0.04 7.32 7.19 1shyB1 PHE 196 H 0.26 0.62 0.32 -0.55 8.34 8.99 1shyB1 PHE 196 HA 0.15 0.33 1.02 -0.75 4.62 5.37 1shyB1 PHE 196 HB2 0.22 -0.03 0.11 -0.04 3.15 3.40 1shyB1 PHE 196 HB3 0.46 0.01 0.00 -0.04 3.06 3.49 1shyB1 PHE 196 HD2 0.20 0.12 -0.08 -0.04 7.28 7.48 1shyB1 PHE 196 HE2 0.11 0.01 -0.17 -0.04 7.38 7.29 1shyB1 PHE 196 HZ 0.08 -0.08 -0.29 -0.04 7.32 6.99 1shyB1 VAL 197 H 0.14 0.37 0.24 -0.55 8.24 8.44 1shyB1 VAL 197 HA 0.20 0.28 1.20 -0.75 4.13 5.05 1shyB1 VAL 197 HB 0.03 -0.02 -0.05 -0.04 2.12 2.04 1shyB1 VAL 197 HG13 -0.01 0.05 -0.36 -0.04 0.97 0.61 1shyB1 VAL 197 HG23 0.10 -0.04 -0.47 -0.04 0.95 0.50 1shyB1 GLY 198 H 0.11 0.49 0.33 -0.55 8.43 8.82 1shyB1 GLY 198 HA2 -0.86 0.33 0.98 -0.51 4.01 3.94 1shyB1 GLY 198 HA3 -0.82 -0.08 0.39 -0.51 4.01 2.99 1shyB1 ASN 199 H -0.49 0.73 0.38 -0.55 8.53 8.60 1shyB1 ASN 199 HA 0.04 0.18 1.16 -0.75 4.76 5.39 1shyB1 ASN 199 HB2 -0.06 0.29 0.04 -0.04 2.88 3.11 1shyB1 ASN 199 HB3 0.01 -0.07 -0.13 -0.04 2.79 2.56 1shyB1 ASN 199 HD21 -0.03 0.08 0.16 -0.04 7.03 7.19 1shyB1 ASN 199 HD22 -0.04 0.03 -0.07 -0.04 7.74 7.62 1shyB1 THR 200 H 0.22 0.55 0.24 -0.55 8.28 8.74 1shyB1 THR 200 HA 0.20 0.02 0.69 -0.75 4.39 4.54 1shyB1 THR 200 HB 0.10 0.12 -0.05 -0.04 4.32 4.44 1shyB1 THR 200 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.16 1shyB1 ILE 201 H 0.10 0.19 0.18 -0.55 8.25 8.17 1shyB1 ILE 201 HA 0.05 0.08 0.74 -0.75 4.18 4.29 1shyB1 ILE 201 HB 0.08 0.11 -0.16 -0.04 1.89 1.88 1shyB1 ILE 201 HG12 0.02 -0.09 -0.08 -0.04 1.49 1.29 1shyB1 ILE 201 HG13 0.02 0.17 -0.50 -0.04 1.21 0.86 1shyB1 ILE 201 HG23 0.05 -0.04 -0.15 -0.04 0.93 0.75 1shyB1 ILE 201 HD13 -0.02 -0.09 -0.38 -0.04 0.88 0.35 1shyB1 ASN 202 H 0.05 0.04 0.11 -0.55 8.53 8.19 1shyB1 ASN 202 HA 0.07 0.59 1.03 -0.75 4.76 5.69 1shyB1 ASN 202 HB2 0.07 0.10 -0.00 -0.04 2.88 3.01 1shyB1 ASN 202 HB3 0.06 -0.03 -0.21 -0.04 2.79 2.57 1shyB1 ASN 202 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.00 1shyB1 ASN 202 HD22 0.06 0.06 0.01 -0.04 7.74 7.82 1shyB1 SER 203 H 0.04 0.09 -0.04 -0.55 8.46 8.00 1shyB1 SER 203 HA 0.03 0.02 0.18 -0.75 4.49 3.96 1shyB1 SER 203 HB2 0.01 0.01 -0.00 -0.04 3.95 3.94 1shyB1 SER 203 HB3 0.04 0.04 -0.65 -0.04 3.93 3.32 1shyB1 SER 204 H 0.07 0.08 -0.64 -0.55 8.46 7.42 1shyB1 SER 204 HA 0.07 0.10 0.58 -0.75 4.49 4.48 1shyB1 SER 204 HB2 0.16 -0.01 0.08 -0.04 3.95 4.14 1shyB1 SER 204 HB3 0.10 0.04 0.01 -0.04 3.93 4.04 1shyB1 TYR 205 H 0.16 0.56 0.03 -0.55 8.29 8.50 1shyB1 TYR 205 HA 0.01 -0.02 0.30 -0.75 4.56 4.10 1shyB1 TYR 205 HB2 -0.02 0.06 0.13 -0.04 3.06 3.19 1shyB1 TYR 205 HB3 -0.04 -0.03 0.16 -0.04 2.98 3.03 1shyB1 TYR 205 HD2 -0.02 0.05 -0.39 -0.04 7.15 6.75 1shyB1 TYR 205 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.66 1shyB1 PHE 206 H 0.28 0.16 0.21 -0.55 8.34 8.43 1shyB1 PHE 206 HA 0.05 0.17 0.80 -0.75 4.62 4.89 1shyB1 PHE 206 HB2 0.04 0.07 0.08 -0.04 3.15 3.30 1shyB1 PHE 206 HB3 0.04 0.05 -0.11 -0.04 3.06 3.00 1shyB1 PHE 206 HD2 0.01 0.04 -0.09 -0.04 7.28 7.20 1shyB1 PHE 206 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 1shyB1 PHE 206 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.26 1shyB1 PRO 207 HA 0.16 -0.03 0.50 -0.51 4.44 4.55 1shyB1 PRO 207 HB2 -0.06 0.04 0.09 -0.04 2.28 2.31 1shyB1 PRO 207 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.99 1shyB1 PRO 207 HG2 -0.21 0.01 0.07 -0.04 2.03 1.86 1shyB1 PRO 207 HG3 -0.30 0.01 0.03 -0.04 2.03 1.73 1shyB1 PRO 207 HD2 -0.42 0.08 0.20 -0.04 3.68 3.50 1shyB1 PRO 207 HD3 -0.26 0.49 0.20 -0.04 3.65 4.04 1shyB1 ASP 208 H 0.06 0.09 0.20 -0.55 8.40 8.20 1shyB1 ASP 208 HA -0.03 0.14 0.41 -0.75 4.63 4.39 1shyB1 ASP 208 HB2 -0.20 0.05 -0.27 -0.04 2.71 2.25 1shyB1 ASP 208 HB3 -0.12 0.12 0.16 -0.04 2.70 2.81 1shyB1 HIS 209 H 0.06 0.16 -0.94 -0.55 8.41 7.14 1shyB1 HIS 209 HA -0.11 0.17 0.61 -0.75 4.63 4.55 1shyB1 HIS 209 HB2 -0.39 -0.08 0.10 -0.04 3.26 2.85 1shyB1 HIS 209 HB3 -0.30 0.03 0.12 -0.04 3.20 3.01 1shyB1 HIS 209 HD2 -0.15 -0.04 -0.04 -0.04 6.97 6.69 1shyB1 HIS 209 HE1 0.09 -0.08 -0.03 -0.04 7.75 7.69 1shyB1 PRO 210 HA -0.03 0.02 0.47 -0.51 4.44 4.40 1shyB1 PRO 210 HB2 -0.23 0.09 0.05 -0.04 2.28 2.15 1shyB1 PRO 210 HB3 -0.08 -0.03 0.07 -0.04 2.02 1.94 1shyB1 PRO 210 HG2 -0.26 -0.01 -0.13 -0.04 2.03 1.58 1shyB1 PRO 210 HG3 -0.09 -0.01 -0.02 -0.04 2.03 1.87 1shyB1 PRO 210 HD2 -0.05 0.06 -0.07 -0.04 3.68 3.58 1shyB1 PRO 210 HD3 -0.02 0.11 -0.18 -0.04 3.65 3.52 1shyB1 LEU 211 H -0.17 0.06 0.16 -0.55 8.37 7.87 1shyB1 LEU 211 HA -0.28 0.32 0.69 -0.75 4.35 4.33 1shyB1 LEU 211 HB2 -0.08 -0.15 -0.04 -0.04 1.64 1.33 1shyB1 LEU 211 HB3 -0.09 0.08 -0.07 -0.04 1.64 1.52 1shyB1 LEU 211 HG -0.11 -0.05 -0.33 -0.04 1.64 1.11 1shyB1 LEU 211 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.63 1shyB1 LEU 211 HD23 -0.15 0.13 -0.22 -0.04 0.89 0.61 1shyB1 HIS 212 H -0.11 0.33 0.04 -0.55 8.41 8.13 1shyB1 HIS 212 HA -0.11 0.13 0.92 -0.75 4.63 4.82 1shyB1 HIS 212 HB2 -0.14 0.04 -0.14 -0.04 3.26 2.98 1shyB1 HIS 212 HB3 -0.15 0.01 -0.10 -0.04 3.20 2.92 1shyB1 HIS 212 HD2 -0.12 0.05 -0.20 -0.04 6.97 6.66 1shyB1 HIS 212 HE1 -0.74 -0.04 -0.15 -0.04 7.75 6.78 1shyB1 SER 213 H 0.07 0.06 0.18 -0.55 8.46 8.22 1shyB1 SER 213 HA 0.04 0.37 0.62 -0.75 4.49 4.77 1shyB1 SER 213 HB2 0.09 -0.20 0.35 -0.04 3.95 4.15 1shyB1 SER 213 HB3 0.12 0.01 0.07 -0.04 3.93 4.09 1shyB1 ILE 214 H -0.07 0.44 0.27 -0.55 8.25 8.33 1shyB1 ILE 214 HA -0.27 0.53 0.57 -0.75 4.18 4.25 1shyB1 ILE 214 HB -0.24 -0.05 -0.12 -0.04 1.89 1.44 1shyB1 ILE 214 HG12 -0.25 -0.13 -0.06 -0.04 1.49 1.01 1shyB1 ILE 214 HG13 0.05 -0.02 -0.15 -0.04 1.21 1.04 1shyB1 ILE 214 HG23 -0.44 -0.00 -0.08 -0.04 0.93 0.37 1shyB1 ILE 214 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 1shyB1 SER 215 H -0.14 0.27 0.24 -0.55 8.46 8.29 1shyB1 SER 215 HA -0.20 0.26 0.97 -0.75 4.49 4.76 1shyB1 SER 215 HB2 0.05 -0.01 -0.10 -0.04 3.95 3.85 1shyB1 SER 215 HB3 -0.12 -0.00 -0.25 -0.04 3.93 3.51 1shyB1 VAL 216 H -0.09 0.55 0.30 -0.55 8.24 8.44 1shyB1 VAL 216 HA -0.14 0.35 0.94 -0.75 4.13 4.53 1shyB1 VAL 216 HB -0.08 -0.03 -0.15 -0.04 2.12 1.82 1shyB1 VAL 216 HG13 -0.15 0.05 0.03 -0.04 0.97 0.86 1shyB1 VAL 216 HG23 -0.49 -0.01 -0.22 -0.04 0.95 0.20 1shyB1 ARG 217 H -0.03 0.57 0.31 -0.55 8.46 8.76 1shyB1 ARG 217 HA 0.04 0.18 0.96 -0.75 4.34 4.77 1shyB1 ARG 217 HB2 -0.20 0.03 -0.28 -0.04 1.90 1.41 1shyB1 ARG 217 HB3 0.05 -0.02 -0.27 -0.04 1.80 1.52 1shyB1 ARG 217 HG2 -0.04 -0.06 -0.31 -0.04 1.67 1.23 1shyB1 ARG 217 HG3 -0.39 0.12 -0.17 -0.04 1.67 1.19 1shyB1 ARG 217 HD2 -0.01 0.06 0.07 -0.04 3.22 3.30 1shyB1 ARG 217 HD3 -0.39 -0.04 -0.14 -0.04 3.22 2.61 1shyB1 ARG 218 H -0.07 0.46 0.32 -0.55 8.46 8.61 1shyB1 ARG 218 HA 0.05 0.26 1.14 -0.75 4.34 5.03 1shyB1 ARG 218 HB2 -0.09 0.01 0.10 -0.04 1.90 1.88 1shyB1 ARG 218 HB3 -0.10 -0.09 0.00 -0.04 1.80 1.57 1shyB1 ARG 218 HG2 -0.23 0.05 0.10 -0.04 1.67 1.54 1shyB1 ARG 218 HG3 -0.30 0.11 -0.18 -0.04 1.67 1.26 1shyB1 ARG 218 HD2 -1.46 -0.02 -0.01 -0.04 3.22 1.69 1shyB1 ARG 218 HD3 -0.59 -0.05 -0.03 -0.04 3.22 2.51 1shyB1 LEU 219 H -0.02 0.38 0.23 -0.55 8.37 8.41 1shyB1 LEU 219 HA -0.60 0.10 0.59 -0.75 4.35 3.70 1shyB1 LEU 219 HB2 -0.09 -0.03 0.12 -0.04 1.64 1.59 1shyB1 LEU 219 HB3 -0.03 0.09 -0.10 -0.04 1.64 1.56 1shyB1 LEU 219 HG -0.52 0.01 -0.09 -0.04 1.64 1.00 1shyB1 LEU 219 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 1shyB1 LEU 219 HD23 -1.01 -0.01 -0.17 -0.04 0.89 -0.35 1shyB1 LYS 220 H -0.25 0.26 0.22 -0.55 8.42 8.10 1shyB1 LYS 220 HA -0.06 0.18 0.78 -0.75 4.32 4.47 1shyB1 LYS 220 HB2 -0.12 -0.19 0.09 -0.04 1.87 1.61 1shyB1 LYS 220 HB3 -0.06 -0.13 0.08 -0.04 1.79 1.64 1shyB1 LYS 220 HG2 -0.12 0.03 -0.15 -0.04 1.46 1.18 1shyB1 LYS 220 HG3 -0.14 0.31 -0.16 -0.04 1.46 1.43 1shyB1 LYS 220 HD2 -0.06 -0.07 -0.09 -0.04 1.69 1.42 1shyB1 LYS 220 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.50 1shyB1 LYS 220 HE2 -0.04 -0.02 -0.11 -0.04 2.99 2.78 1shyB1 LYS 220 HE3 -0.08 0.07 -0.24 -0.04 2.99 2.69 1shyB1 GLU 221 H 0.10 0.23 0.12 -0.55 8.60 8.51 1shyB1 GLU 221 HA 0.08 0.11 0.48 -0.75 4.29 4.21 1shyB1 GLU 221 HB2 0.18 0.03 0.12 -0.04 2.09 2.39 1shyB1 GLU 221 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 1shyB1 GLU 221 HG2 -0.23 0.01 0.10 -0.04 2.34 2.18 1shyB1 GLU 221 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1shyB1 THR 222 H -0.04 -0.00 -0.31 -0.55 8.28 7.38 1shyB1 THR 222 HA -0.11 0.22 0.66 -0.75 4.39 4.41 1shyB1 THR 222 HB -0.07 0.07 0.09 -0.04 4.32 4.37 1shyB1 THR 222 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.10 1shyB1 LYS 223 H -0.08 0.53 -0.58 -0.55 8.42 7.73 1shyB1 LYS 223 HA -0.10 0.04 0.25 -0.75 4.32 3.75 1shyB1 LYS 223 HB2 -0.17 0.15 -0.52 -0.04 1.87 1.30 1shyB1 LYS 223 HB3 -0.14 -0.01 0.09 -0.04 1.79 1.68 1shyB1 LYS 223 HG2 0.06 -0.05 -0.04 -0.04 1.46 1.39 1shyB1 LYS 223 HG3 -0.23 0.10 -0.17 -0.04 1.46 1.12 1shyB1 LYS 223 HD2 -0.14 0.02 -0.09 -0.04 1.69 1.45 1shyB1 LYS 223 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.48 1shyB1 LYS 223 HE2 -0.37 0.16 -0.05 -0.04 2.99 2.69 1shyB1 LYS 223 HE3 -0.19 0.01 -0.08 -0.04 2.99 2.69 1shyB1 ASP 224 H -0.14 -0.04 -0.45 -0.55 8.40 7.22 1shyB1 ASP 224 HA -0.11 0.27 0.73 -0.75 4.63 4.77 1shyB1 ASP 224 HB2 -0.06 0.01 0.09 -0.04 2.71 2.70 1shyB1 ASP 224 HB3 -0.11 0.15 -0.13 -0.04 2.70 2.57 1shyB1 GLY 225 H -0.26 0.04 -0.16 -0.55 8.43 7.50 1shyB1 GLY 225 HA2 -0.12 0.05 0.21 -0.51 4.01 3.64 1shyB1 GLY 225 HA3 -0.10 0.14 0.44 -0.51 4.01 3.97 1shyB1 PHE 226 H 0.04 0.20 0.00 -0.55 8.34 8.03 1shyB1 PHE 226 HA -0.23 0.22 0.88 -0.75 4.62 4.73 1shyB1 PHE 226 HB2 -0.34 0.34 0.00 -0.04 3.15 3.11 1shyB1 PHE 226 HB3 -0.36 -0.00 -0.10 -0.04 3.06 2.57 1shyB1 PHE 226 HD2 -0.35 0.02 -0.22 -0.04 7.28 6.68 1shyB1 PHE 226 HE2 -1.11 0.00 -0.15 -0.04 7.38 6.08 1shyB1 PHE 226 HZ -0.61 -0.04 -0.18 -0.04 7.32 6.46 1shyB1 MET 227 H -0.12 0.66 0.23 -0.55 8.47 8.69 1shyB1 MET 227 HA -0.22 0.11 0.60 -0.75 4.52 4.26 1shyB1 MET 227 HB2 -0.08 0.04 0.00 -0.04 2.15 2.07 1shyB1 MET 227 HB3 -0.11 -0.00 -0.25 -0.04 2.03 1.62 1shyB1 MET 227 HG2 -0.17 0.02 -0.12 -0.04 2.63 2.32 1shyB1 MET 227 HG3 -0.14 -0.04 -0.18 -0.04 2.56 2.16 1shyB1 MET 227 HE3 -0.08 -0.02 -0.09 -0.04 2.10 1.87 1shyB1 PHE 228 H -0.13 0.14 0.08 -0.55 8.34 7.88 1shyB1 PHE 228 HA -0.05 0.21 0.80 -0.75 4.62 4.83 1shyB1 PHE 228 HB2 0.06 -0.06 0.05 -0.04 3.15 3.16 1shyB1 PHE 228 HB3 0.02 0.05 -0.06 -0.04 3.06 3.04 1shyB1 PHE 228 HD2 0.05 0.07 -0.09 -0.04 7.28 7.27 1shyB1 PHE 228 HE2 0.03 0.00 -0.25 -0.04 7.38 7.12 1shyB1 PHE 228 HZ 0.12 0.15 -0.18 -0.04 7.32 7.37 1shyB1 LEU 229 H 0.05 0.29 0.20 -0.55 8.37 8.37 1shyB1 LEU 229 HA -0.01 0.05 0.21 -0.75 4.35 3.84 1shyB1 LEU 229 HB2 -0.03 0.19 0.04 -0.04 1.64 1.80 1shyB1 LEU 229 HB3 -0.03 0.04 -0.12 -0.04 1.64 1.50 1shyB1 LEU 229 HG -0.05 -0.00 -0.01 -0.04 1.64 1.54 1shyB1 LEU 229 HD13 -0.14 -0.00 -0.10 -0.04 0.93 0.64 1shyB1 LEU 229 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.69 1shyB1 THR 230 H -0.08 0.24 0.09 -0.55 8.28 7.98 1shyB1 THR 230 HA -0.04 0.16 0.40 -0.75 4.39 4.16 1shyB1 THR 230 HB -0.07 -0.09 0.21 -0.04 4.32 4.32 1shyB1 THR 230 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 1shyB1 ASP 231 H -0.12 0.20 0.15 -0.55 8.40 8.08 1shyB1 ASP 231 HA -0.44 0.10 0.33 -0.75 4.63 3.87 1shyB1 ASP 231 HB2 -0.10 0.06 0.15 -0.04 2.71 2.78 1shyB1 ASP 231 HB3 -0.06 -0.01 0.12 -0.04 2.70 2.70 1shyB1 GLN 232 H -0.26 -0.00 -0.55 -0.55 8.47 7.11 1shyB1 GLN 232 HA -0.33 0.25 0.74 -0.75 4.36 4.26 1shyB1 GLN 232 HB2 -0.14 -0.12 0.06 -0.04 2.15 1.91 1shyB1 GLN 232 HB3 -0.20 0.06 0.10 -0.04 2.02 1.93 1shyB1 GLN 232 HG2 -0.14 0.15 0.13 -0.04 2.40 2.50 1shyB1 GLN 232 HG3 -0.12 -0.08 0.01 -0.04 2.39 2.17 1shyB1 GLN 232 HE21 -0.02 -0.09 -0.05 -0.04 6.97 6.77 1shyB1 GLN 232 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.60 1shyB1 SER 233 H -0.69 0.31 -0.26 -0.55 8.46 7.27 1shyB1 SER 233 HA -0.37 -0.08 0.68 -0.75 4.49 3.97 1shyB1 SER 233 HB2 -0.36 0.06 0.13 -0.04 3.95 3.73 1shyB1 SER 233 HB3 -0.17 0.17 0.32 -0.04 3.93 4.21 1shyB1 TYR 234 H -1.09 0.26 -0.15 -0.55 8.29 6.76 1shyB1 TYR 234 HA -0.43 0.20 0.70 -0.75 4.56 4.28 1shyB1 TYR 234 HB2 -0.58 -0.00 -0.08 -0.04 3.06 2.35 1shyB1 TYR 234 HB3 -0.83 0.01 0.08 -0.04 2.98 2.21 1shyB1 TYR 234 HD2 -1.03 0.01 -0.20 -0.04 7.15 5.89 1shyB1 TYR 234 HE2 -0.43 -0.03 -0.06 -0.04 6.85 6.29 1shyB1 ILE 235 H -0.22 0.62 0.20 -0.55 8.25 8.30 1shyB1 ILE 235 HA -0.17 0.16 0.73 -0.75 4.18 4.15 1shyB1 ILE 235 HB -0.49 -0.05 0.02 -0.04 1.89 1.33 1shyB1 ILE 235 HG12 -1.09 0.04 -0.06 -0.04 1.49 0.35 1shyB1 ILE 235 HG13 -0.57 0.03 -0.51 -0.04 1.21 0.12 1shyB1 ILE 235 HG23 -0.65 -0.01 -0.24 -0.04 0.93 -0.02 1shyB1 ILE 235 HD13 -1.11 0.00 -0.18 -0.04 0.88 -0.45 1shyB1 ASP 236 H 0.22 0.25 0.07 -0.55 8.40 8.40 1shyB1 ASP 236 HA 0.10 0.02 1.13 -0.75 4.63 5.12 1shyB1 ASP 236 HB2 0.12 -0.01 0.05 -0.04 2.71 2.83 1shyB1 ASP 236 HB3 0.09 0.21 -0.04 -0.04 2.70 2.91 1shyB1 VAL 237 H 0.15 0.07 0.11 -0.55 8.24 8.02 1shyB1 VAL 237 HA 0.30 0.19 0.51 -0.75 4.13 4.37 1shyB1 VAL 237 HB 0.12 -0.06 0.05 -0.04 2.12 2.19 1shyB1 VAL 237 HG13 0.20 0.04 -0.31 -0.04 0.97 0.85 1shyB1 VAL 237 HG23 0.11 0.00 -0.00 -0.04 0.95 1.02 1shyB1 LEU 238 H 0.30 0.61 0.34 -0.55 8.37 9.08 1shyB1 LEU 238 HA 0.04 0.16 0.49 -0.75 4.35 4.28 1shyB1 LEU 238 HB2 0.53 -0.00 0.13 -0.04 1.64 2.26 1shyB1 LEU 238 HB3 -0.03 -0.23 0.01 -0.04 1.64 1.36 1shyB1 LEU 238 HG 0.08 0.20 -0.13 -0.04 1.64 1.75 1shyB1 LEU 238 HD13 0.23 -0.04 -0.30 -0.04 0.93 0.78 1shyB1 LEU 238 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.78 1shyB1 PRO 239 HA -0.06 0.08 0.38 -0.51 4.44 4.33 1shyB1 PRO 239 HB2 -0.12 -0.02 0.04 -0.04 2.28 2.14 1shyB1 PRO 239 HB3 -0.12 0.04 0.08 -0.04 2.02 1.99 1shyB1 PRO 239 HG2 -0.10 0.02 0.09 -0.04 2.03 2.01 1shyB1 PRO 239 HG3 -0.10 0.08 0.10 -0.04 2.03 2.07 1shyB1 PRO 239 HD2 -0.06 0.08 0.23 -0.04 3.68 3.88 1shyB1 PRO 239 HD3 -0.03 0.27 0.22 -0.04 3.65 4.07 1shyB1 GLU 240 H -0.29 0.09 -0.36 -0.55 8.60 7.50 1shyB1 GLU 240 HA -0.24 0.08 0.39 -0.75 4.29 3.77 1shyB1 GLU 240 HB2 -1.17 0.04 -0.07 -0.04 2.09 0.85 1shyB1 GLU 240 HB3 -0.39 0.00 0.07 -0.04 1.99 1.63 1shyB1 GLU 240 HG2 -0.29 -0.03 0.02 -0.04 2.34 2.00 1shyB1 GLU 240 HG3 -0.62 0.00 -0.02 -0.04 2.34 1.66 1shyB1 PHE 241 H -0.27 0.41 -0.15 -0.55 8.34 7.77 1shyB1 PHE 241 HA 0.01 0.07 0.81 -0.75 4.62 4.75 1shyB1 PHE 241 HB2 0.06 0.11 0.02 -0.04 3.15 3.30 1shyB1 PHE 241 HB3 0.04 -0.06 0.14 -0.04 3.06 3.13 1shyB1 PHE 241 HD2 0.02 0.02 0.03 -0.04 7.28 7.31 1shyB1 PHE 241 HE2 0.00 0.05 -0.02 -0.04 7.38 7.37 1shyB1 PHE 241 HZ 0.00 -0.03 0.03 -0.04 7.32 7.28 1shyB1 ARG 242 H 0.04 0.33 -0.33 -0.55 8.46 7.95 1shyB1 ARG 242 HA 0.11 0.04 0.15 -0.75 4.34 3.88 1shyB1 ARG 242 HB2 0.01 0.21 0.00 -0.04 1.90 2.07 1shyB1 ARG 242 HB3 0.03 -0.05 -0.24 -0.04 1.80 1.50 1shyB1 ARG 242 HG2 0.04 -0.23 -0.14 -0.04 1.67 1.29 1shyB1 ARG 242 HG3 0.06 0.05 -0.17 -0.04 1.67 1.57 1shyB1 ARG 242 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.04 1shyB1 ARG 242 HD3 -0.02 -0.10 -0.05 -0.04 3.22 3.00 1shyB1 ASP 243 H 0.06 -0.09 -0.80 -0.55 8.40 7.03 1shyB1 ASP 243 HA 0.08 0.19 0.78 -0.75 4.63 4.94 1shyB1 ASP 243 HB2 0.03 -0.04 -0.01 -0.04 2.71 2.65 1shyB1 ASP 243 HB3 0.05 0.00 -0.09 -0.04 2.70 2.62 1shyB1 SER 244 H 0.07 -0.05 -0.01 -0.55 8.46 7.93 1shyB1 SER 244 HA -0.01 -0.04 0.34 -0.75 4.49 4.03 1shyB1 SER 244 HB2 0.15 0.09 0.25 -0.04 3.95 4.40 1shyB1 SER 244 HB3 -0.03 -0.12 0.10 -0.04 3.93 3.84 1shyB1 TYR 245 H 0.13 0.12 0.12 -0.55 8.29 8.11 1shyB1 TYR 245 HA 0.10 0.40 -0.12 -0.75 4.56 4.19 1shyB1 TYR 245 HB2 0.23 -0.01 0.21 -0.04 3.06 3.44 1shyB1 TYR 245 HB3 0.14 0.16 0.32 -0.04 2.98 3.56 1shyB1 TYR 245 HD2 0.09 0.02 0.03 -0.04 7.15 7.24 1shyB1 TYR 245 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 1shyB1 PRO 246 HA 0.11 0.17 0.15 -0.51 4.44 4.37 1shyB1 PRO 246 HB2 0.08 -0.06 0.04 -0.04 2.28 2.29 1shyB1 PRO 246 HB3 0.11 0.18 0.02 -0.04 2.02 2.29 1shyB1 PRO 246 HG2 0.09 0.01 -0.01 -0.04 2.03 2.07 1shyB1 PRO 246 HG3 0.13 0.09 0.04 -0.04 2.03 2.25 1shyB1 PRO 246 HD2 0.21 0.05 0.10 -0.04 3.68 4.00 1shyB1 PRO 246 HD3 0.32 0.12 0.20 -0.04 3.65 4.24 1shyB1 ILE 247 H 0.02 0.13 0.10 -0.55 8.25 7.95 1shyB1 ILE 247 HA -0.10 0.29 0.88 -0.75 4.18 4.50 1shyB1 ILE 247 HB -0.14 -0.02 0.12 -0.04 1.89 1.81 1shyB1 ILE 247 HG12 -0.14 0.07 -0.22 -0.04 1.49 1.16 1shyB1 ILE 247 HG13 -0.04 -0.07 -0.31 -0.04 1.21 0.75 1shyB1 ILE 247 HG23 -0.60 0.00 -0.26 -0.04 0.93 0.03 1shyB1 ILE 247 HD13 -0.16 -0.02 -0.11 -0.04 0.88 0.55 1shyB1 LYS 248 H -0.07 0.47 0.24 -0.55 8.42 8.51 1shyB1 LYS 248 HA -0.02 0.06 0.58 -0.75 4.32 4.19 1shyB1 LYS 248 HB2 -0.02 0.07 0.20 -0.04 1.87 2.07 1shyB1 LYS 248 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.68 1shyB1 LYS 248 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 1shyB1 LYS 248 HG3 0.03 0.03 -0.00 -0.04 1.46 1.48 1shyB1 LYS 248 HD2 0.04 0.06 0.05 -0.04 1.69 1.80 1shyB1 LYS 248 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.52 1shyB1 LYS 248 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1shyB1 LYS 248 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 1shyB1 TYR 249 H 0.17 0.18 0.07 -0.55 8.29 8.15 1shyB1 TYR 249 HA 0.12 0.21 0.98 -0.75 4.56 5.12 1shyB1 TYR 249 HB2 0.13 -0.01 -0.04 -0.04 3.06 3.10 1shyB1 TYR 249 HB3 0.25 -0.03 -0.03 -0.04 2.98 3.13 1shyB1 TYR 249 HD2 0.12 -0.02 -0.19 -0.04 7.15 7.02 1shyB1 TYR 249 HE2 0.00 0.05 -0.29 -0.04 6.85 6.57 1shyB1 VAL 250 H 0.14 0.42 0.11 -0.55 8.24 8.36 1shyB1 VAL 250 HA 0.11 0.14 0.44 -0.75 4.13 4.06 1shyB1 VAL 250 HB 0.08 -0.09 -0.19 -0.04 2.12 1.88 1shyB1 VAL 250 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 1shyB1 VAL 250 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 1shyB1 HIS 251 H 0.21 0.33 0.13 -0.55 8.41 8.53 1shyB1 HIS 251 HA 0.04 0.16 0.73 -0.75 4.63 4.81 1shyB1 HIS 251 HB2 0.03 0.08 -0.42 -0.04 3.26 2.91 1shyB1 HIS 251 HB3 0.07 -0.11 -0.14 -0.04 3.20 2.97 1shyB1 HIS 251 HD2 0.03 0.04 0.23 -0.04 6.97 7.23 1shyB1 HIS 251 HE1 -0.22 -0.15 -0.13 -0.04 7.75 7.21 1shyB1 ALA 252 H -0.52 0.31 0.23 -0.55 8.40 7.87 1shyB1 ALA 252 HA -0.66 0.27 0.73 -0.75 4.34 3.92 1shyB1 ALA 252 HB3 -1.26 -0.01 -0.00 -0.04 1.41 0.11 1shyB1 PHE 253 H -0.77 0.60 0.32 -0.55 8.34 7.93 1shyB1 PHE 253 HA -0.29 0.06 0.46 -0.75 4.62 4.10 1shyB1 PHE 253 HB2 -0.18 0.02 0.08 -0.04 3.15 3.03 1shyB1 PHE 253 HB3 -0.33 0.15 -0.03 -0.04 3.06 2.81 1shyB1 PHE 253 HD2 -0.22 0.04 -0.51 -0.04 7.28 6.55 1shyB1 PHE 253 HE2 -0.31 -0.00 -0.23 -0.04 7.38 6.79 1shyB1 PHE 253 HZ -0.41 0.00 -0.16 -0.04 7.32 6.71 1shyB1 GLU 254 H -0.00 0.19 0.21 -0.55 8.60 8.45 1shyB1 GLU 254 HA -0.15 0.25 0.95 -0.75 4.29 4.58 1shyB1 GLU 254 HB2 -0.14 -0.01 0.05 -0.04 2.09 1.95 1shyB1 GLU 254 HB3 -0.04 -0.03 0.14 -0.04 1.99 2.02 1shyB1 GLU 254 HG2 -0.07 -0.12 -0.11 -0.04 2.34 2.00 1shyB1 GLU 254 HG3 -0.18 0.11 -0.08 -0.04 2.34 2.14 1shyB1 SER 255 H 0.16 0.61 0.24 -0.55 8.46 8.92 1shyB1 SER 255 HA 0.06 0.01 0.38 -0.75 4.49 4.19 1shyB1 SER 255 HB2 0.09 0.08 0.14 -0.04 3.95 4.21 1shyB1 SER 255 HB3 0.23 0.02 -0.19 -0.04 3.93 3.95 1shyB1 ASN 256 H 0.03 0.17 0.13 -0.55 8.53 8.32 1shyB1 ASN 256 HA 0.01 0.04 0.34 -0.75 4.76 4.39 1shyB1 ASN 256 HB2 0.18 0.11 -0.48 -0.04 2.88 2.65 1shyB1 ASN 256 HB3 0.16 0.05 0.19 -0.04 2.79 3.15 1shyB1 ASN 256 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 1shyB1 ASN 256 HD22 0.02 0.02 0.09 -0.04 7.74 7.83 1shyB1 ASN 257 H -0.06 0.02 -0.26 -0.55 8.53 7.68 1shyB1 ASN 257 HA -0.16 -0.01 0.27 -0.75 4.76 4.10 1shyB1 ASN 257 HB2 -0.23 0.27 -0.16 -0.04 2.88 2.71 1shyB1 ASN 257 HB3 -0.42 -0.00 0.24 -0.04 2.79 2.56 1shyB1 ASN 257 HD21 -0.08 -0.03 0.02 -0.04 7.03 6.90 1shyB1 ASN 257 HD22 -0.14 0.04 0.03 -0.04 7.74 7.63 1shyB1 PHE 258 H -0.02 0.31 -0.31 -0.55 8.34 7.76 1shyB1 PHE 258 HA -0.25 0.13 0.80 -0.75 4.62 4.54 1shyB1 PHE 258 HB2 -0.51 0.03 -0.03 -0.04 3.15 2.60 1shyB1 PHE 258 HB3 -0.74 0.09 0.04 -0.04 3.06 2.41 1shyB1 PHE 258 HD2 -0.09 -0.02 -0.22 -0.04 7.28 6.91 1shyB1 PHE 258 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 1shyB1 PHE 258 HZ -0.03 -0.00 -0.06 -0.04 7.32 7.19 1shyB1 ILE 259 H -0.49 0.69 0.24 -0.55 8.25 8.15 1shyB1 ILE 259 HA -0.46 0.11 0.94 -0.75 4.18 4.02 1shyB1 ILE 259 HB -1.28 0.00 -0.04 -0.04 1.89 0.53 1shyB1 ILE 259 HG12 -0.42 -0.02 -0.22 -0.04 1.49 0.79 1shyB1 ILE 259 HG13 -1.00 0.03 -0.15 -0.04 1.21 0.05 1shyB1 ILE 259 HG23 -0.48 0.01 -0.18 -0.04 0.93 0.24 1shyB1 ILE 259 HD13 -0.70 0.00 -0.20 -0.04 0.88 -0.06 1shyB1 TYR 260 H -0.59 0.65 0.30 -0.55 8.29 8.11 1shyB1 TYR 260 HA -0.51 0.43 1.18 -0.75 4.56 4.90 1shyB1 TYR 260 HB2 -1.98 -0.03 0.08 -0.04 3.06 1.09 1shyB1 TYR 260 HB3 -0.63 0.04 -0.02 -0.04 2.98 2.32 1shyB1 TYR 260 HD2 -0.37 0.07 -0.12 -0.04 7.15 6.69 1shyB1 TYR 260 HE2 -0.01 0.15 -0.06 -0.04 6.85 6.88 1shyB1 PHE 261 H -0.01 0.66 0.34 -0.55 8.34 8.78 1shyB1 PHE 261 HA -0.08 0.23 1.05 -0.75 4.62 5.07 1shyB1 PHE 261 HB2 0.03 -0.06 0.04 -0.04 3.15 3.12 1shyB1 PHE 261 HB3 0.17 0.08 -0.04 -0.04 3.06 3.23 1shyB1 PHE 261 HD2 -0.05 0.00 -0.26 -0.04 7.28 6.93 1shyB1 PHE 261 HE2 0.06 -0.03 -0.14 -0.04 7.38 7.24 1shyB1 PHE 261 HZ 0.09 0.04 -0.39 -0.04 7.32 7.01 1shyB1 LEU 262 H 0.14 1.00 0.38 -0.55 8.37 9.34 1shyB1 LEU 262 HA 0.10 0.33 1.08 -0.75 4.35 5.10 1shyB1 LEU 262 HB2 0.18 -0.04 0.07 -0.04 1.64 1.81 1shyB1 LEU 262 HB3 0.07 0.01 -0.03 -0.04 1.64 1.65 1shyB1 LEU 262 HG 0.18 -0.07 -0.32 -0.04 1.64 1.39 1shyB1 LEU 262 HD13 0.17 -0.01 -0.19 -0.04 0.93 0.85 1shyB1 LEU 262 HD23 0.02 0.05 0.03 -0.04 0.89 0.95 1shyB1 THR 263 H 0.04 0.41 0.30 -0.55 8.28 8.48 1shyB1 THR 263 HA -0.01 0.22 1.05 -0.75 4.39 4.90 1shyB1 THR 263 HB 0.10 -0.07 -0.56 -0.04 4.32 3.75 1shyB1 THR 263 HG23 -0.02 0.02 -0.24 -0.04 1.22 0.94 1shyB1 VAL 264 H -0.09 0.61 0.27 -0.55 8.24 8.48 1shyB1 VAL 264 HA 0.03 0.40 1.23 -0.75 4.13 5.03 1shyB1 VAL 264 HB 0.01 -0.05 0.17 -0.04 2.12 2.20 1shyB1 VAL 264 HG13 0.10 -0.01 -0.04 -0.04 0.97 0.98 1shyB1 VAL 264 HG23 0.03 0.02 -0.05 -0.04 0.95 0.91 1shyB1 GLN 265 H 0.10 0.61 0.19 -0.55 8.47 8.83 1shyB1 GLN 265 HA 0.11 0.08 0.73 -0.75 4.36 4.52 1shyB1 GLN 265 HB2 -0.05 0.03 -0.19 -0.04 2.15 1.90 1shyB1 GLN 265 HB3 -0.05 0.10 0.05 -0.04 2.02 2.08 1shyB1 GLN 265 HG2 -0.11 -0.03 -0.38 -0.04 2.40 1.84 1shyB1 GLN 265 HG3 -0.03 -0.03 -0.27 -0.04 2.39 2.02 1shyB1 GLN 265 HE21 0.04 -0.03 -0.20 -0.04 6.97 6.73 1shyB1 GLN 265 HE22 -0.02 -0.03 -0.25 -0.04 7.69 7.35 1shyB1 ARG 266 H -1.10 0.11 0.04 -0.55 8.46 6.96 1shyB1 ARG 266 HA -0.66 0.10 0.30 -0.75 4.34 3.33 1shyB1 ARG 266 HB2 -0.01 -0.00 -0.39 -0.04 1.90 1.45 1shyB1 ARG 266 HB3 -0.01 0.01 -0.11 -0.04 1.80 1.66 1shyB1 ARG 266 HG2 -0.03 0.16 -0.22 -0.04 1.67 1.53 1shyB1 ARG 266 HG3 -0.04 0.07 -0.67 -0.04 1.67 0.99 1shyB1 ARG 266 HD2 -0.06 -0.01 -0.18 -0.04 3.22 2.92 1shyB1 ARG 266 HD3 0.02 -0.07 -0.24 -0.04 3.22 2.89 1shyB1 GLU 267 H -0.22 0.53 0.34 -0.55 8.60 8.70 1shyB1 GLU 267 HA -0.50 -0.00 0.35 -0.75 4.29 3.38 1shyB1 GLU 267 HB2 -0.20 0.15 0.10 -0.04 2.09 2.10 1shyB1 GLU 267 HB3 -0.15 -0.06 0.08 -0.04 1.99 1.82 1shyB1 GLU 267 HG2 -0.26 -0.02 -0.02 -0.04 2.34 2.00 1shyB1 GLU 267 HG3 -0.83 -0.02 0.03 -0.04 2.34 1.48 1shyB1 THR 268 H -0.08 0.24 -0.16 -0.55 8.28 7.73 1shyB1 THR 268 HA -0.00 0.13 0.19 -0.75 4.39 3.95 1shyB1 THR 268 HB -0.02 0.03 0.05 -0.04 4.32 4.34 1shyB1 THR 268 HG23 0.00 0.04 0.17 -0.04 1.22 1.39 1shyB1 LEU 269 H -0.05 0.10 0.07 -0.55 8.37 7.95 1shyB1 LEU 269 HA -0.04 0.12 0.36 -0.75 4.35 4.04 1shyB1 LEU 269 HB2 -0.17 -0.04 0.03 -0.04 1.64 1.42 1shyB1 LEU 269 HB3 -0.19 0.06 0.04 -0.04 1.64 1.51 1shyB1 LEU 269 HG -0.18 -0.00 -0.07 -0.04 1.64 1.34 1shyB1 LEU 269 HD13 -0.64 0.00 -0.11 -0.04 0.93 0.14 1shyB1 LEU 269 HD23 -0.07 -0.00 0.08 -0.04 0.89 0.86 1shyB1 ASP 270 H -0.15 0.13 0.09 -0.55 8.40 7.92 1shyB1 ASP 270 HA -0.31 0.06 0.23 -0.75 4.63 3.85 1shyB1 ASP 270 HB2 -0.06 -0.01 0.23 -0.04 2.71 2.82 1shyB1 ASP 270 HB3 -0.07 -0.01 0.12 -0.04 2.70 2.70 1shyB1 ALA 271 H -0.01 0.30 -0.77 -0.55 8.40 7.37 1shyB1 ALA 271 HA 0.01 0.15 0.80 -0.75 4.34 4.54 1shyB1 ALA 271 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.36 1shyB1 GLN 272 H 0.11 0.21 -0.28 -0.55 8.47 7.96 1shyB1 GLN 272 HA 0.24 0.06 0.38 -0.75 4.36 4.28 1shyB1 GLN 272 HB2 0.07 -0.03 -0.13 -0.04 2.15 2.02 1shyB1 GLN 272 HB3 0.10 -0.01 -0.00 -0.04 2.02 2.06 1shyB1 GLN 272 HG2 0.06 0.04 0.09 -0.04 2.40 2.54 1shyB1 GLN 272 HG3 0.05 -0.01 0.00 -0.04 2.39 2.39 1shyB1 GLN 272 HE21 0.05 -0.01 0.03 -0.04 6.97 7.00 1shyB1 GLN 272 HE22 0.04 -0.03 0.02 -0.04 7.69 7.69 1shyB1 THR 273 H 0.04 0.35 0.27 -0.55 8.28 8.39 1shyB1 THR 273 HA 0.18 0.07 0.54 -0.75 4.39 4.43 1shyB1 THR 273 HB 0.06 -0.10 0.08 -0.04 4.32 4.31 1shyB1 THR 273 HG23 -0.00 -0.01 0.08 -0.04 1.22 1.25 1shyB1 PHE 274 H 0.29 0.16 0.19 -0.55 8.34 8.42 1shyB1 PHE 274 HA 0.03 0.05 0.76 -0.75 4.62 4.71 1shyB1 PHE 274 HB2 -0.02 0.21 0.14 -0.04 3.15 3.44 1shyB1 PHE 274 HB3 0.00 -0.11 0.11 -0.04 3.06 3.02 1shyB1 PHE 274 HD2 -0.10 0.06 -0.17 -0.04 7.28 7.02 1shyB1 PHE 274 HE2 -0.44 0.16 -0.06 -0.04 7.38 6.99 1shyB1 PHE 274 HZ -1.31 0.04 -0.03 -0.04 7.32 5.97 1shyB1 HIS 275 H 0.30 0.20 0.11 -0.55 8.41 8.47 1shyB1 HIS 275 HA 0.08 0.05 0.58 -0.75 4.63 4.59 1shyB1 HIS 275 HB2 -0.00 -0.09 -0.58 -0.04 3.26 2.55 1shyB1 HIS 275 HB3 -0.00 0.18 -0.28 -0.04 3.20 3.05 1shyB1 HIS 275 HD2 0.04 -0.03 0.06 -0.04 6.97 6.99 1shyB1 HIS 275 HE1 0.05 0.03 -0.05 -0.04 7.75 7.74 1shyB1 THR 276 H -0.04 0.19 0.32 -0.55 8.28 8.21 1shyB1 THR 276 HA -0.03 0.42 1.29 -0.75 4.39 5.31 1shyB1 THR 276 HB 0.17 0.03 0.22 -0.04 4.32 4.70 1shyB1 THR 276 HG23 0.10 -0.00 -0.06 -0.04 1.22 1.22 1shyB1 ARG 277 H -0.08 0.39 0.22 -0.55 8.46 8.43 1shyB1 ARG 277 HA -0.15 0.12 0.98 -0.75 4.34 4.53 1shyB1 ARG 277 HB2 -0.02 -0.06 -0.18 -0.04 1.90 1.60 1shyB1 ARG 277 HB3 -0.02 0.11 -0.23 -0.04 1.80 1.62 1shyB1 ARG 277 HG2 -0.05 0.01 -0.30 -0.04 1.67 1.29 1shyB1 ARG 277 HG3 -0.44 -0.07 -0.57 -0.04 1.67 0.54 1shyB1 ARG 277 HD2 -0.01 -0.02 -0.24 -0.04 3.22 2.91 1shyB1 ARG 277 HD3 0.08 -0.05 -0.22 -0.04 3.22 2.99 1shyB1 ILE 278 H -0.06 0.76 0.28 -0.55 8.25 8.68 1shyB1 ILE 278 HA 0.04 0.27 0.96 -0.75 4.18 4.70 1shyB1 ILE 278 HB 0.10 -0.01 0.07 -0.04 1.89 2.02 1shyB1 ILE 278 HG12 -0.09 -0.02 -0.10 -0.04 1.49 1.24 1shyB1 ILE 278 HG13 -0.15 0.03 -0.03 -0.04 1.21 1.03 1shyB1 ILE 278 HG23 0.20 -0.01 -0.10 -0.04 0.93 0.98 1shyB1 ILE 278 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 1shyB1 ILE 279 H 0.05 0.67 0.34 -0.55 8.25 8.76 1shyB1 ILE 279 HA -0.14 0.31 0.88 -0.75 4.18 4.47 1shyB1 ILE 279 HB 0.13 -0.05 0.08 -0.04 1.89 2.02 1shyB1 ILE 279 HG12 0.06 -0.02 -0.14 -0.04 1.49 1.35 1shyB1 ILE 279 HG13 0.05 0.10 -0.29 -0.04 1.21 1.03 1shyB1 ILE 279 HG23 -0.17 -0.02 -0.26 -0.04 0.93 0.44 1shyB1 ILE 279 HD13 0.20 0.00 -0.27 -0.04 0.88 0.77 1shyB1 ARG 280 H -0.52 0.56 0.29 -0.55 8.46 8.23 1shyB1 ARG 280 HA -0.86 0.35 1.05 -0.75 4.34 4.13 1shyB1 ARG 280 HB2 -0.71 -0.04 -0.18 -0.04 1.90 0.93 1shyB1 ARG 280 HB3 -1.35 0.08 0.06 -0.04 1.80 0.54 1shyB1 ARG 280 HG2 -1.14 0.00 0.02 -0.04 1.67 0.51 1shyB1 ARG 280 HG3 -1.22 -0.07 -0.09 -0.04 1.67 0.25 1shyB1 ARG 280 HD2 -1.14 0.11 -0.15 -0.04 3.22 2.00 1shyB1 ARG 280 HD3 -1.31 -0.09 -0.20 -0.04 3.22 1.57 1shyB1 PHE 281 H -0.91 0.53 0.29 -0.55 8.34 7.70 1shyB1 PHE 281 HA -0.18 0.24 0.20 -0.75 4.62 4.12 1shyB1 PHE 281 HB2 0.01 -0.17 -0.02 -0.04 3.15 2.94 1shyB1 PHE 281 HB3 -0.06 0.12 -0.13 -0.04 3.06 2.94 1shyB1 PHE 281 HD2 -0.10 0.10 -0.40 -0.04 7.28 6.84 1shyB1 PHE 281 HE2 0.03 -0.01 -0.21 -0.04 7.38 7.15 1shyB1 PHE 281 HZ 0.22 -0.01 -0.20 -0.04 7.32 7.30 1shyB1 CYS 282 H 0.26 -0.16 0.18 -0.55 8.50 8.24 1shyB1 CYS 282 HA 0.18 0.15 0.50 -0.75 4.58 4.66 1shyB1 CYS 282 HB2 0.23 -0.22 0.25 -0.04 2.97 3.19 1shyB1 CYS 282 HB3 0.18 0.05 -0.06 -0.04 2.97 3.10 1shyB1 SER 283 H -0.06 0.44 0.23 -0.55 8.46 8.53 1shyB1 SER 283 HA 0.09 0.08 0.39 -0.75 4.49 4.30 1shyB1 SER 283 HB2 -0.15 -0.04 -0.21 -0.04 3.95 3.51 1shyB1 SER 283 HB3 -0.08 0.10 0.14 -0.04 3.93 4.05 1shyB1 ILE 284 H 0.30 0.48 0.16 -0.55 8.25 8.64 1shyB1 ILE 284 HA 0.16 0.09 0.79 -0.75 4.18 4.47 1shyB1 ILE 284 HB 0.21 0.11 -0.06 -0.04 1.89 2.11 1shyB1 ILE 284 HG12 0.14 -0.14 -1.36 -0.04 1.49 0.08 1shyB1 ILE 284 HG13 0.27 0.04 -0.27 -0.04 1.21 1.21 1shyB1 ILE 284 HG23 0.12 -0.06 0.02 -0.04 0.93 0.98 1shyB1 ILE 284 HD13 0.09 -0.00 -0.11 -0.04 0.88 0.82 1shyB1 ASN 285 H 0.11 0.16 0.02 -0.55 8.53 8.28 1shyB1 ASN 285 HA -0.02 0.08 0.40 -0.75 4.76 4.47 1shyB1 ASN 285 HB2 0.10 -0.04 0.12 -0.04 2.88 3.01 1shyB1 ASN 285 HB3 0.04 0.05 -0.11 -0.04 2.79 2.73 1shyB1 ASN 285 HD21 0.32 -0.00 -0.01 -0.04 7.03 7.30 1shyB1 ASN 285 HD22 0.23 -0.02 0.01 -0.04 7.74 7.91 1shyB1 SER 286 H 0.08 0.05 -0.25 -0.55 8.46 7.79 1shyB1 SER 286 HA 0.02 0.01 0.07 -0.75 4.49 3.84 1shyB1 SER 286 HB2 0.14 0.02 -0.00 -0.04 3.95 4.06 1shyB1 SER 286 HB3 0.09 -0.04 0.03 -0.04 3.93 3.97 1shyB1 GLY 287 H -0.10 0.31 -0.80 -0.55 8.43 7.29 1shyB1 GLY 287 HA2 -0.27 -0.02 0.24 -0.51 4.01 3.45 1shyB1 GLY 287 HA3 -0.38 0.14 0.45 -0.51 4.01 3.70 1shyB1 LEU 288 H -0.41 0.40 0.19 -0.55 8.37 8.00 1shyB1 LEU 288 HA -0.32 0.02 0.59 -0.75 4.35 3.89 1shyB1 LEU 288 HB2 -0.40 0.13 0.05 -0.04 1.64 1.38 1shyB1 LEU 288 HB3 -0.45 -0.07 -0.12 -0.04 1.64 0.97 1shyB1 LEU 288 HG -0.40 -0.05 -0.08 -0.04 1.64 1.06 1shyB1 LEU 288 HD13 -0.44 0.04 -0.40 -0.04 0.93 0.10 1shyB1 LEU 288 HD23 -0.99 -0.01 -0.22 -0.04 0.89 -0.37 1shyB1 HIS 289 H 0.05 0.03 0.14 -0.55 8.41 8.08 1shyB1 HIS 289 HA 0.01 0.42 1.07 -0.75 4.63 5.38 1shyB1 HIS 289 HB2 0.07 -0.12 0.09 -0.04 3.26 3.26 1shyB1 HIS 289 HB3 0.06 0.05 -0.01 -0.04 3.20 3.26 1shyB1 HIS 289 HD2 0.03 -0.08 -0.16 -0.04 6.97 6.71 1shyB1 HIS 289 HE1 -0.04 -0.02 -0.16 -0.04 7.75 7.49 1shyB1 SER 290 H 0.21 -0.25 0.17 -0.55 8.46 8.04 1shyB1 SER 290 HA 0.14 0.42 0.94 -0.75 4.49 5.23 1shyB1 SER 290 HB2 0.13 -0.16 0.16 -0.04 3.95 4.04 1shyB1 SER 290 HB3 0.01 0.07 0.15 -0.04 3.93 4.12 1shyB1 TYR 291 H 0.19 0.48 -0.16 -0.55 8.29 8.26 1shyB1 TYR 291 HA 0.04 0.22 0.33 -0.75 4.56 4.40 1shyB1 TYR 291 HB2 -0.10 -0.03 -0.17 -0.04 3.06 2.73 1shyB1 TYR 291 HB3 -0.08 0.03 0.02 -0.04 2.98 2.91 1shyB1 TYR 291 HD2 -0.10 -0.06 -0.36 -0.04 7.15 6.59 1shyB1 TYR 291 HE2 0.03 -0.03 -0.23 -0.04 6.85 6.57 1shyB1 MET 292 H -0.57 0.33 0.30 -0.55 8.47 7.98 1shyB1 MET 292 HA 0.14 0.17 0.73 -0.75 4.52 4.80 1shyB1 MET 292 HB2 -0.24 -0.10 -0.00 -0.04 2.15 1.76 1shyB1 MET 292 HB3 0.20 0.12 0.04 -0.04 2.03 2.36 1shyB1 MET 292 HG2 0.13 -0.00 -0.12 -0.04 2.63 2.60 1shyB1 MET 292 HG3 -0.09 0.01 -0.84 -0.04 2.56 1.59 1shyB1 MET 292 HE3 0.35 0.04 -0.03 -0.04 2.10 2.42 1shyB1 GLU 293 H 0.18 0.32 0.19 -0.55 8.60 8.75 1shyB1 GLU 293 HA 0.05 0.36 1.24 -0.75 4.29 5.18 1shyB1 GLU 293 HB2 0.18 -0.04 0.02 -0.04 2.09 2.21 1shyB1 GLU 293 HB3 0.11 0.06 -0.02 -0.04 1.99 2.09 1shyB1 GLU 293 HG2 0.17 -0.05 -0.25 -0.04 2.34 2.17 1shyB1 GLU 293 HG3 0.34 -0.04 -0.09 -0.04 2.34 2.51 1shyB1 MET 294 H 0.06 0.50 0.24 -0.55 8.47 8.72 1shyB1 MET 294 HA 0.03 0.18 1.00 -0.75 4.52 4.98 1shyB1 MET 294 HB2 -0.76 0.06 -0.00 -0.04 2.15 1.40 1shyB1 MET 294 HB3 -0.92 -0.06 -0.04 -0.04 2.03 0.98 1shyB1 MET 294 HG2 -0.34 -0.04 -0.21 -0.04 2.63 2.00 1shyB1 MET 294 HG3 -0.18 0.11 -0.05 -0.04 2.56 2.41 1shyB1 MET 294 HE3 -0.41 -0.04 -0.01 -0.04 2.10 1.60 1shyB1 PRO 295 HA -0.18 0.16 0.65 -0.51 4.44 4.56 1shyB1 PRO 295 HB2 0.16 -0.09 -0.18 -0.04 2.28 2.13 1shyB1 PRO 295 HB3 0.33 0.07 0.01 -0.04 2.02 2.40 1shyB1 PRO 295 HG2 0.16 0.06 -0.54 -0.04 2.03 1.67 1shyB1 PRO 295 HG3 0.23 0.14 -0.24 -0.04 2.03 2.12 1shyB1 PRO 295 HD2 0.18 0.08 0.22 -0.04 3.68 4.13 1shyB1 PRO 295 HD3 0.18 0.17 0.05 -0.04 3.65 4.01 1shyB1 LEU 296 H -0.14 0.81 0.43 -0.55 8.37 8.92 1shyB1 LEU 296 HA -0.12 0.13 0.86 -0.75 4.35 4.47 1shyB1 LEU 296 HB2 -0.07 0.02 -0.04 -0.04 1.64 1.51 1shyB1 LEU 296 HB3 -0.21 -0.02 -0.10 -0.04 1.64 1.27 1shyB1 LEU 296 HG -0.22 -0.03 -0.24 -0.04 1.64 1.11 1shyB1 LEU 296 HD13 -0.93 -0.02 -0.12 -0.04 0.93 -0.18 1shyB1 LEU 296 HD23 -0.34 0.09 -0.05 -0.04 0.89 0.55 1shyB1 GLU 297 H 0.02 0.55 0.14 -0.55 8.60 8.77 1shyB1 GLU 297 HA -0.03 0.17 0.89 -0.75 4.29 4.56 1shyB1 GLU 297 HB2 -0.00 -0.02 -0.17 -0.04 2.09 1.86 1shyB1 GLU 297 HB3 -0.01 -0.05 -0.17 -0.04 1.99 1.72 1shyB1 GLU 297 HG2 0.04 0.02 -0.07 -0.04 2.34 2.28 1shyB1 GLU 297 HG3 0.06 0.03 -0.28 -0.04 2.34 2.11 1shyB1 CYS 298 H -0.21 0.27 0.10 -0.55 8.50 8.11 1shyB1 CYS 298 HA -0.14 0.36 0.96 -0.75 4.58 5.00 1shyB1 CYS 298 HB2 -1.09 0.06 0.00 -0.04 2.97 1.90 1shyB1 CYS 298 HB3 -0.11 -0.07 0.06 -0.04 2.97 2.81 1shyB1 ILE 299 H 0.00 0.44 0.23 -0.55 8.25 8.38 1shyB1 ILE 299 HA 0.19 0.42 0.98 -0.75 4.18 5.02 1shyB1 ILE 299 HB 0.04 -0.16 -0.08 -0.04 1.89 1.64 1shyB1 ILE 299 HG12 -0.01 0.05 -0.25 -0.04 1.49 1.23 1shyB1 ILE 299 HG13 -0.01 -0.00 -0.11 -0.04 1.21 1.05 1shyB1 ILE 299 HG23 0.01 0.00 -0.49 -0.04 0.93 0.41 1shyB1 ILE 299 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.65 1shyB1 LEU 300 H 0.15 0.42 0.22 -0.55 8.37 8.62 1shyB1 LEU 300 HA 0.15 0.01 0.65 -0.75 4.35 4.40 1shyB1 LEU 300 HB2 0.37 0.06 0.07 -0.04 1.64 2.09 1shyB1 LEU 300 HB3 0.12 0.03 0.07 -0.04 1.64 1.81 1shyB1 LEU 300 HG 0.10 0.02 -0.06 -0.04 1.64 1.66 1shyB1 LEU 300 HD13 0.20 -0.02 -0.03 -0.04 0.93 1.04 1shyB1 LEU 300 HD23 0.11 0.03 -0.03 -0.04 0.89 0.95 1shyB1 THR 301 H 0.05 -0.04 -0.03 -0.55 8.28 7.70 1shyB1 THR 301 HA 0.02 0.05 0.28 -0.75 4.39 3.99 1shyB1 THR 301 HB 0.01 -0.01 -0.42 -0.04 4.32 3.86 1shyB1 THR 301 HG23 0.01 0.04 0.10 -0.04 1.22 1.32 1shyB1 LYS 311 HA -0.00 -0.16 0.31 -0.75 4.32 3.71 1shyB1 LYS 311 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 1shyB1 LYS 311 HB3 -0.01 -0.03 -0.16 -0.04 1.79 1.55 1shyB1 LYS 311 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.35 1shyB1 LYS 311 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 1shyB1 LYS 311 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1shyB1 LYS 311 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 1shyB1 LYS 311 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 1shyB1 LYS 311 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1shyB1 GLU 312 H -0.00 -0.04 -0.32 -0.55 8.60 7.70 1shyB1 GLU 312 HA -0.09 0.23 0.90 -0.75 4.29 4.57 1shyB1 GLU 312 HB2 -0.02 0.08 -0.01 -0.04 2.09 2.10 1shyB1 GLU 312 HB3 0.01 -0.20 0.15 -0.04 1.99 1.90 1shyB1 GLU 312 HG2 -0.08 -0.03 -0.06 -0.04 2.34 2.13 1shyB1 GLU 312 HG3 -0.27 0.07 -0.10 -0.04 2.34 2.01 1shyB1 VAL 313 H -0.15 0.24 0.06 -0.55 8.24 7.84 1shyB1 VAL 313 HA -0.04 0.26 0.61 -0.75 4.13 4.21 1shyB1 VAL 313 HB -0.04 -0.01 -0.02 -0.04 2.12 2.01 1shyB1 VAL 313 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1shyB1 VAL 313 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 1shyB1 PHE 314 H 0.15 0.86 0.28 -0.55 8.34 9.08 1shyB1 PHE 314 HA 0.08 0.12 0.68 -0.75 4.62 4.74 1shyB1 PHE 314 HB2 0.02 -0.03 0.05 -0.04 3.15 3.15 1shyB1 PHE 314 HB3 0.18 -0.11 -0.11 -0.04 3.06 2.98 1shyB1 PHE 314 HD2 0.05 -0.01 -0.32 -0.04 7.28 6.97 1shyB1 PHE 314 HE2 0.05 -0.04 -0.32 -0.04 7.38 7.03 1shyB1 PHE 314 HZ 0.06 0.01 -0.19 -0.04 7.32 7.15 1shyB1 ASN 315 H 0.12 0.18 0.16 -0.55 8.53 8.44 1shyB1 ASN 315 HA 0.17 0.10 0.32 -0.75 4.76 4.60 1shyB1 ASN 315 HB2 0.18 0.06 0.21 -0.04 2.88 3.29 1shyB1 ASN 315 HB3 0.10 -0.03 0.06 -0.04 2.79 2.89 1shyB1 ASN 315 HD21 0.10 -0.03 -0.07 -0.04 7.03 6.98 1shyB1 ASN 315 HD22 0.17 0.21 -0.54 -0.04 7.74 7.53 1shyB1 ILE 316 H 0.25 0.52 -0.12 -0.55 8.25 8.34 1shyB1 ILE 316 HA 0.14 0.17 1.00 -0.75 4.18 4.74 1shyB1 ILE 316 HB 0.10 -0.03 -0.08 -0.04 1.89 1.84 1shyB1 ILE 316 HG12 0.06 0.04 -0.09 -0.04 1.49 1.46 1shyB1 ILE 316 HG13 0.12 -0.17 -0.63 -0.04 1.21 0.49 1shyB1 ILE 316 HG23 0.03 0.05 -0.17 -0.04 0.93 0.79 1shyB1 ILE 316 HD13 0.02 0.05 -0.32 -0.04 0.88 0.59 1shyB1 LEU 317 H 0.11 0.17 -0.03 -0.55 8.37 8.07 1shyB1 LEU 317 HA -0.53 0.01 0.46 -0.75 4.35 3.53 1shyB1 LEU 317 HB2 -0.40 -0.01 -0.00 -0.04 1.64 1.19 1shyB1 LEU 317 HB3 -0.10 0.01 0.01 -0.04 1.64 1.52 1shyB1 LEU 317 HG -0.27 0.05 -0.37 -0.04 1.64 1.01 1shyB1 LEU 317 HD13 -0.82 0.00 -0.15 -0.04 0.93 -0.08 1shyB1 LEU 317 HD23 -0.08 -0.01 -0.22 -0.04 0.89 0.54 1shyB1 GLN 318 H -0.24 0.51 0.38 -0.55 8.47 8.58 1shyB1 GLN 318 HA -0.04 0.12 0.68 -0.75 4.36 4.36 1shyB1 GLN 318 HB2 -0.06 0.12 0.08 -0.04 2.15 2.25 1shyB1 GLN 318 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.92 1shyB1 GLN 318 HG2 0.01 0.08 -0.18 -0.04 2.40 2.28 1shyB1 GLN 318 HG3 0.01 0.06 -0.11 -0.04 2.39 2.30 1shyB1 GLN 318 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.85 1shyB1 GLN 318 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 1shyB1 ALA 319 H -0.16 0.34 0.32 -0.55 8.40 8.35 1shyB1 ALA 319 HA -0.07 0.18 0.42 -0.75 4.34 4.12 1shyB1 ALA 319 HB3 -0.05 0.07 -0.03 -0.04 1.41 1.35 1shyB1 ALA 320 H -0.17 0.40 0.21 -0.55 8.40 8.29 1shyB1 ALA 320 HA -0.06 0.10 0.73 -0.75 4.34 4.36 1shyB1 ALA 320 HB3 -0.15 0.01 -0.12 -0.04 1.41 1.12 1shyB1 TYR 321 H 0.10 0.45 0.28 -0.55 8.29 8.57 1shyB1 TYR 321 HA -0.16 0.19 0.81 -0.75 4.56 4.65 1shyB1 TYR 321 HB2 -0.05 0.28 -0.00 -0.04 3.06 3.25 1shyB1 TYR 321 HB3 0.03 -0.12 -0.08 -0.04 2.98 2.76 1shyB1 TYR 321 HD2 0.04 0.04 -0.05 -0.04 7.15 7.14 1shyB1 TYR 321 HE2 0.05 -0.00 0.08 -0.04 6.85 6.93 1shyB1 VAL 322 H -0.95 0.25 0.20 -0.55 8.24 7.19 1shyB1 VAL 322 HA -0.20 0.36 1.12 -0.75 4.13 4.65 1shyB1 VAL 322 HB -0.55 -0.01 0.11 -0.04 2.12 1.64 1shyB1 VAL 322 HG13 -0.46 -0.01 -0.23 -0.04 0.97 0.24 1shyB1 VAL 322 HG23 -1.14 -0.00 -0.24 -0.04 0.95 -0.48 1shyB1 SER 323 H 0.03 0.55 0.34 -0.55 8.46 8.83 1shyB1 SER 323 HA 0.05 0.10 0.75 -0.75 4.49 4.64 1shyB1 SER 323 HB2 0.30 -0.04 0.14 -0.04 3.95 4.31 1shyB1 SER 323 HB3 0.59 0.01 -0.30 -0.04 3.93 4.19 1shyB1 LYS 324 H 0.10 0.08 0.16 -0.55 8.42 8.21 1shyB1 LYS 324 HA 0.02 0.54 0.80 -0.75 4.32 4.93 1shyB1 LYS 324 HB2 0.04 -0.12 0.15 -0.04 1.87 1.90 1shyB1 LYS 324 HB3 0.03 0.20 0.10 -0.04 1.79 2.07 1shyB1 LYS 324 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1shyB1 LYS 324 HG3 -0.01 0.13 -0.06 -0.04 1.46 1.48 1shyB1 LYS 324 HD2 -0.00 -0.11 -0.24 -0.04 1.69 1.30 1shyB1 LYS 324 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.55 1shyB1 LYS 324 HE2 -0.02 -0.02 -0.71 -0.04 2.99 2.20 1shyB1 LYS 324 HE3 -0.03 -0.07 -0.33 -0.04 2.99 2.52 1shyB1 PRO 325 HA 0.13 0.07 0.65 -0.51 4.44 4.78 1shyB1 PRO 325 HB2 0.04 0.02 -0.10 -0.04 2.28 2.19 1shyB1 PRO 325 HB3 0.07 0.02 -0.09 -0.04 2.02 1.97 1shyB1 PRO 325 HG2 0.01 -0.07 -0.24 -0.04 2.03 1.69 1shyB1 PRO 325 HG3 -0.01 0.07 -0.18 -0.04 2.03 1.87 1shyB1 PRO 325 HD2 0.01 0.11 0.19 -0.04 3.68 3.94 1shyB1 PRO 325 HD3 -0.01 0.38 0.19 -0.04 3.65 4.18 1shyB1 GLY 326 H 0.02 0.05 0.02 -0.55 8.43 7.99 1shyB1 GLY 326 HA2 0.01 0.23 0.72 -0.51 4.01 4.46 1shyB1 GLY 326 HA3 -0.01 0.11 0.04 -0.51 4.01 3.64 1shyB1 ALA 327 H -0.00 0.25 0.15 -0.55 8.40 8.25 1shyB1 ALA 327 HA -0.00 -0.00 0.22 -0.75 4.34 3.80 1shyB1 ALA 327 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1shyB1 GLN 328 H -0.02 0.41 -0.01 -0.55 8.47 8.31 1shyB1 GLN 328 HA -0.02 0.04 0.37 -0.75 4.36 4.00 1shyB1 GLN 328 HB2 -0.03 0.02 0.13 -0.04 2.15 2.22 1shyB1 GLN 328 HB3 -0.04 -0.02 0.15 -0.04 2.02 2.07 1shyB1 GLN 328 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.34 1shyB1 GLN 328 HG3 -0.03 -0.02 0.05 -0.04 2.39 2.34 1shyB1 GLN 328 HE21 -0.09 0.03 -0.01 -0.04 6.97 6.87 1shyB1 GLN 328 HE22 -0.06 -0.06 -0.01 -0.04 7.69 7.53 1shyB1 LEU 329 H -0.02 0.11 -0.04 -0.55 8.37 7.88 1shyB1 LEU 329 HA -0.02 0.03 0.42 -0.75 4.35 4.04 1shyB1 LEU 329 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.69 1shyB1 LEU 329 HB3 0.04 0.02 -0.04 -0.04 1.64 1.62 1shyB1 LEU 329 HG -0.01 0.10 -0.12 -0.04 1.64 1.57 1shyB1 LEU 329 HD13 0.18 -0.01 -0.12 -0.04 0.93 0.94 1shyB1 LEU 329 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1shyB1 ALA 330 H 0.00 0.60 -0.34 -0.55 8.40 8.11 1shyB1 ALA 330 HA -0.00 -0.00 0.16 -0.75 4.34 3.75 1shyB1 ALA 330 HB3 -0.00 -0.01 -0.12 -0.04 1.41 1.24 1shyB1 ARG 331 H -0.00 0.49 0.07 -0.55 8.46 8.46 1shyB1 ARG 331 HA 0.00 -0.07 0.37 -0.75 4.34 3.89 1shyB1 ARG 331 HB2 -0.00 0.10 0.19 -0.04 1.90 2.14 1shyB1 ARG 331 HB3 -0.01 0.10 0.09 -0.04 1.80 1.95 1shyB1 ARG 331 HG2 -0.00 0.01 -0.00 -0.04 1.67 1.64 1shyB1 ARG 331 HG3 0.00 -0.07 0.07 -0.04 1.67 1.64 1shyB1 ARG 331 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 1shyB1 ARG 331 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 1shyB1 GLN 332 H -0.01 0.33 -0.52 -0.55 8.47 7.73 1shyB1 GLN 332 HA -0.01 0.00 0.32 -0.75 4.36 3.92 1shyB1 GLN 332 HB2 -0.02 0.17 0.20 -0.04 2.15 2.46 1shyB1 GLN 332 HB3 -0.02 -0.08 0.08 -0.04 2.02 1.95 1shyB1 GLN 332 HG2 -0.02 -0.07 0.09 -0.04 2.40 2.37 1shyB1 GLN 332 HG3 -0.01 0.10 0.10 -0.04 2.39 2.53 1shyB1 GLN 332 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 1shyB1 GLN 332 HE22 -0.02 0.06 -0.01 -0.04 7.69 7.67 1shyB1 ILE 333 H -0.00 0.54 0.14 -0.55 8.25 8.38 1shyB1 ILE 333 HA -0.01 0.22 0.92 -0.75 4.18 4.56 1shyB1 ILE 333 HB -0.02 -0.01 0.13 -0.04 1.89 1.96 1shyB1 ILE 333 HG12 -0.02 -0.10 -0.09 -0.04 1.49 1.24 1shyB1 ILE 333 HG13 -0.01 0.42 0.13 -0.04 1.21 1.70 1shyB1 ILE 333 HG23 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1shyB1 ILE 333 HD13 -0.03 -0.10 -0.19 -0.04 0.88 0.52 1shyB1 GLY 334 H 0.04 0.32 -0.13 -0.55 8.43 8.11 1shyB1 GLY 334 HA2 0.12 -0.01 0.30 -0.51 4.01 3.92 1shyB1 GLY 334 HA3 0.30 0.20 0.89 -0.51 4.01 4.88 1shyB1 ALA 335 H 0.01 0.13 -0.10 -0.55 8.40 7.90 1shyB1 ALA 335 HA -0.01 -0.08 0.09 -0.75 4.34 3.59 1shyB1 ALA 335 HB3 0.01 -0.00 -0.36 -0.04 1.41 1.02 1shyB1 SER 336 H -0.01 0.04 -0.01 -0.55 8.46 7.94 1shyB1 SER 336 HA -0.01 -0.05 0.36 -0.75 4.49 4.04 1shyB1 SER 336 HB2 -0.03 0.03 0.04 -0.04 3.95 3.96 1shyB1 SER 336 HB3 -0.06 0.39 0.49 -0.04 3.93 4.71 1shyB1 LEU 337 H -0.01 0.11 0.07 -0.55 8.37 8.00 1shyB1 LEU 337 HA -0.00 0.08 0.25 -0.75 4.35 3.92 1shyB1 LEU 337 HB2 -0.00 -0.06 0.14 -0.04 1.64 1.68 1shyB1 LEU 337 HB3 -0.00 0.06 -0.05 -0.04 1.64 1.61 1shyB1 LEU 337 HG -0.00 -0.01 0.04 -0.04 1.64 1.62 1shyB1 LEU 337 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 1shyB1 LEU 337 HD23 0.00 0.02 -0.00 -0.04 0.89 0.86 1shyB1 ASN 338 H -0.01 -0.03 -0.68 -0.55 8.53 7.27 1shyB1 ASN 338 HA -0.01 0.19 0.74 -0.75 4.76 4.93 1shyB1 ASN 338 HB2 -0.01 -0.02 -0.05 -0.04 2.88 2.75 1shyB1 ASN 338 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.79 1shyB1 ASN 338 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.02 1shyB1 ASN 338 HD22 -0.01 -0.01 0.07 -0.04 7.74 7.75 1shyB1 ASP 339 H -0.02 0.40 -0.15 -0.55 8.40 8.08 1shyB1 ASP 339 HA -0.04 0.11 1.00 -0.75 4.63 4.94 1shyB1 ASP 339 HB2 -0.06 0.22 0.07 -0.04 2.71 2.91 1shyB1 ASP 339 HB3 -0.10 0.00 -0.10 -0.04 2.70 2.46 1shyB1 ASP 340 H -0.07 0.09 0.12 -0.55 8.40 7.99 1shyB1 ASP 340 HA -0.08 0.23 0.59 -0.75 4.63 4.62 1shyB1 ASP 340 HB2 -0.08 -0.08 0.12 -0.04 2.71 2.63 1shyB1 ASP 340 HB3 -0.15 0.05 -0.07 -0.04 2.70 2.49 1shyB1 ILE 341 H -0.14 0.82 0.35 -0.55 8.25 8.73 1shyB1 ILE 341 HA -0.23 0.06 0.97 -0.75 4.18 4.23 1shyB1 ILE 341 HB -0.41 0.07 -0.07 -0.04 1.89 1.44 1shyB1 ILE 341 HG12 -0.21 0.00 -0.24 -0.04 1.49 1.00 1shyB1 ILE 341 HG13 -0.19 -0.04 -0.21 -0.04 1.21 0.74 1shyB1 ILE 341 HG23 -0.77 -0.03 -0.61 -0.04 0.93 -0.52 1shyB1 ILE 341 HD13 -0.08 0.04 -0.29 -0.04 0.88 0.51 1shyB1 LEU 342 H -0.19 0.94 0.21 -0.55 8.37 8.79 1shyB1 LEU 342 HA -0.25 0.20 0.83 -0.75 4.35 4.38 1shyB1 LEU 342 HB2 -0.19 -0.04 -0.02 -0.04 1.64 1.34 1shyB1 LEU 342 HB3 -0.01 0.08 0.21 -0.04 1.64 1.88 1shyB1 LEU 342 HG 0.07 -0.04 -0.30 -0.04 1.64 1.33 1shyB1 LEU 342 HD13 -0.06 0.04 -0.22 -0.04 0.93 0.66 1shyB1 LEU 342 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.69 1shyB1 PHE 343 H 0.02 0.58 0.23 -0.55 8.34 8.62 1shyB1 PHE 343 HA 0.06 0.03 0.67 -0.75 4.62 4.63 1shyB1 PHE 343 HB2 0.05 0.01 0.06 -0.04 3.15 3.23 1shyB1 PHE 343 HB3 0.02 -0.03 -0.14 -0.04 3.06 2.87 1shyB1 PHE 343 HD2 0.02 0.02 -0.20 -0.04 7.28 7.09 1shyB1 PHE 343 HE2 -0.01 0.02 -0.24 -0.04 7.38 7.11 1shyB1 PHE 343 HZ -0.02 -0.03 -0.24 -0.04 7.32 6.99 1shyB1 GLY 344 H 0.28 0.43 0.13 -0.55 8.43 8.72 1shyB1 GLY 344 HA2 -0.03 0.22 1.07 -0.51 4.01 4.76 1shyB1 GLY 344 HA3 0.09 0.06 0.27 -0.51 4.01 3.91 1shyB1 VAL 345 H -0.10 0.51 0.15 -0.55 8.24 8.26 1shyB1 VAL 345 HA 0.10 0.00 0.85 -0.75 4.13 4.33 1shyB1 VAL 345 HB -0.05 -0.00 -0.05 -0.04 2.12 1.97 1shyB1 VAL 345 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.62 1shyB1 VAL 345 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.72 1shyB1 PHE 346 H 0.28 0.52 0.38 -0.55 8.34 8.97 1shyB1 PHE 346 HA 0.07 0.13 0.71 -0.75 4.62 4.78 1shyB1 PHE 346 HB2 0.06 0.01 0.08 -0.04 3.15 3.26 1shyB1 PHE 346 HB3 0.19 -0.08 0.02 -0.04 3.06 3.15 1shyB1 PHE 346 HD2 0.10 0.08 -0.10 -0.04 7.28 7.31 1shyB1 PHE 346 HE2 0.14 0.05 -0.05 -0.04 7.38 7.49 1shyB1 PHE 346 HZ -0.02 0.00 -0.15 -0.04 7.32 7.12 1shyB1 ALA 347 H 0.44 0.13 0.00 -0.55 8.40 8.43 1shyB1 ALA 347 HA 0.40 0.21 0.73 -0.75 4.34 4.93 1shyB1 ALA 347 HB3 0.13 0.08 -0.03 -0.04 1.41 1.55 1shyB1 GLN 348 H 0.33 0.40 0.23 -0.55 8.47 8.88 1shyB1 GLN 348 HA 0.01 -0.01 0.83 -0.75 4.36 4.44 1shyB1 GLN 348 HB2 -0.33 -0.01 0.01 -0.04 2.15 1.78 1shyB1 GLN 348 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 1shyB1 GLN 348 HG2 -0.06 0.18 -0.12 -0.04 2.40 2.36 1shyB1 GLN 348 HG3 -0.18 0.06 0.14 -0.04 2.39 2.37 1shyB1 GLN 348 HE21 -0.20 -0.05 -0.02 -0.04 6.97 6.66 1shyB1 GLN 348 HE22 -0.35 0.09 -0.01 -0.04 7.69 7.39 1shyB1 SER 349 H 0.02 0.08 0.19 -0.55 8.46 8.20 1shyB1 SER 349 HA 0.02 0.20 0.38 -0.75 4.49 4.33 1shyB1 SER 349 HB2 0.06 -0.06 0.05 -0.04 3.95 3.95 1shyB1 SER 349 HB3 0.03 -0.09 -0.04 -0.04 3.93 3.78 1shyB1 LYS 350 H -0.00 0.47 0.15 -0.55 8.42 8.49 1shyB1 LYS 350 HA 0.01 0.07 0.63 -0.75 4.32 4.28 1shyB1 LYS 350 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 1shyB1 LYS 350 HB3 0.00 0.05 -0.06 -0.04 1.79 1.74 1shyB1 LYS 350 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1shyB1 LYS 350 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.26 1shyB1 LYS 350 HD2 -0.01 0.02 -0.22 -0.04 1.69 1.43 1shyB1 LYS 350 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1shyB1 LYS 350 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 1shyB1 LYS 350 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 1shyB1 PRO 351 HA 0.03 -0.03 0.21 -0.51 4.44 4.14 1shyB1 PRO 351 HB2 0.02 0.01 0.06 -0.04 2.28 2.34 1shyB1 PRO 351 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1shyB1 PRO 351 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1shyB1 PRO 351 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 1shyB1 PRO 351 HD2 0.01 0.07 0.14 -0.04 3.68 3.86 1shyB1 PRO 351 HD3 0.01 0.16 0.28 -0.04 3.65 4.06 1shyB1 ASP 352 H 0.05 0.08 0.14 -0.55 8.40 8.12 1shyB1 ASP 352 HA 0.10 -0.01 0.23 -0.75 4.63 4.20 1shyB1 ASP 352 HB2 0.05 0.14 -0.15 -0.04 2.71 2.72 1shyB1 ASP 352 HB3 0.08 0.01 0.25 -0.04 2.70 3.00 1shyB1 SER 353 H 0.05 0.23 -0.08 -0.55 8.46 8.11 1shyB1 SER 353 HA -0.06 0.22 0.94 -0.75 4.49 4.84 1shyB1 SER 353 HB2 -0.07 -0.05 0.11 -0.04 3.95 3.90 1shyB1 SER 353 HB3 -0.01 0.14 -0.24 -0.04 3.93 3.78 1shyB1 ALA 354 H -0.34 -0.01 0.22 -0.55 8.40 7.73 1shyB1 ALA 354 HA -0.38 0.12 0.79 -0.75 4.34 4.12 1shyB1 ALA 354 HB3 -1.26 0.02 0.01 -0.04 1.41 0.13 1shyB1 GLU 355 H -0.17 -0.14 0.16 -0.55 8.60 7.90 1shyB1 GLU 355 HA -0.07 0.18 0.60 -0.75 4.29 4.24 1shyB1 GLU 355 HB2 -0.05 -0.06 0.04 -0.04 2.09 1.98 1shyB1 GLU 355 HB3 -0.04 0.11 0.06 -0.04 1.99 2.08 1shyB1 GLU 355 HG2 -0.05 0.05 0.05 -0.04 2.34 2.34 1shyB1 GLU 355 HG3 -0.10 -0.01 0.06 -0.04 2.34 2.25 1shyB1 PRO 356 HA 0.03 0.13 0.63 -0.51 4.44 4.72 1shyB1 PRO 356 HB2 0.04 0.12 -0.07 -0.04 2.28 2.33 1shyB1 PRO 356 HB3 0.04 0.06 -0.06 -0.04 2.02 2.01 1shyB1 PRO 356 HG2 0.01 -0.01 0.05 -0.04 2.03 2.03 1shyB1 PRO 356 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 1shyB1 PRO 356 HD2 -0.02 0.04 0.20 -0.04 3.68 3.87 1shyB1 PRO 356 HD3 -0.03 0.15 0.26 -0.04 3.65 3.99 1shyB1 MET 357 H 0.04 0.55 0.23 -0.55 8.47 8.75 1shyB1 MET 357 HA 0.03 0.11 0.69 -0.75 4.52 4.59 1shyB1 MET 357 HB2 0.04 0.17 0.01 -0.04 2.15 2.33 1shyB1 MET 357 HB3 0.05 -0.04 -0.06 -0.04 2.03 1.94 1shyB1 MET 357 HG2 0.02 -0.03 0.04 -0.04 2.63 2.62 1shyB1 MET 357 HG3 0.02 -0.01 -0.05 -0.04 2.56 2.48 1shyB1 MET 357 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.05 1shyB1 ASP 358 H 0.04 0.13 0.02 -0.55 8.40 8.04 1shyB1 ASP 358 HA 0.05 0.11 0.25 -0.75 4.63 4.28 1shyB1 ASP 358 HB2 0.03 0.01 0.10 -0.04 2.71 2.81 1shyB1 ASP 358 HB3 0.04 0.06 0.07 -0.04 2.70 2.83 1shyB1 ARG 359 H 0.12 0.50 -0.60 -0.55 8.46 7.92 1shyB1 ARG 359 HA 0.15 0.19 0.63 -0.75 4.34 4.56 1shyB1 ARG 359 HB2 0.18 -0.09 0.01 -0.04 1.90 1.96 1shyB1 ARG 359 HB3 0.44 -0.04 -0.07 -0.04 1.80 2.09 1shyB1 ARG 359 HG2 0.13 0.45 0.03 -0.04 1.67 2.24 1shyB1 ARG 359 HG3 0.09 -0.12 -0.23 -0.04 1.67 1.37 1shyB1 ARG 359 HD2 0.05 -0.05 -0.04 -0.04 3.22 3.14 1shyB1 ARG 359 HD3 0.08 -0.07 -0.05 -0.04 3.22 3.14 1shyB1 SER 360 H 0.10 0.33 0.29 -0.55 8.46 8.64 1shyB1 SER 360 HA -0.00 0.26 1.15 -0.75 4.49 5.14 1shyB1 SER 360 HB2 0.02 0.15 0.15 -0.04 3.95 4.23 1shyB1 SER 360 HB3 -0.03 -0.09 0.08 -0.04 3.93 3.85 1shyB1 ALA 361 H -0.20 0.52 0.08 -0.55 8.40 8.25 1shyB1 ALA 361 HA -0.02 -0.06 0.42 -0.75 4.34 3.93 1shyB1 ALA 361 HB3 -0.74 0.02 -0.12 -0.04 1.41 0.53 1shyB1 MET 362 H 0.27 0.05 0.18 -0.55 8.47 8.43 1shyB1 MET 362 HA 0.23 0.37 1.16 -0.75 4.52 5.53 1shyB1 MET 362 HB2 0.22 0.02 -0.04 -0.04 2.15 2.31 1shyB1 MET 362 HB3 0.26 -0.08 0.05 -0.04 2.03 2.22 1shyB1 MET 362 HG2 0.17 0.15 -0.13 -0.04 2.63 2.78 1shyB1 MET 362 HG3 0.15 -0.01 -0.29 -0.04 2.56 2.36 1shyB1 MET 362 HE3 0.30 -0.05 -0.29 -0.04 2.10 2.02 1shyB1 CYS 363 H 0.28 0.67 0.30 -0.55 8.50 9.20 1shyB1 CYS 363 HA -0.07 0.02 0.43 -0.75 4.58 4.21 1shyB1 CYS 363 HB2 -0.23 0.04 -0.07 -0.04 2.97 2.67 1shyB1 CYS 363 HB3 -0.10 0.06 -0.14 -0.04 2.97 2.74 1shyB1 ALA 364 H -0.22 0.22 0.12 -0.55 8.40 7.97 1shyB1 ALA 364 HA -0.04 0.36 0.77 -0.75 4.34 4.69 1shyB1 ALA 364 HB3 -0.22 -0.02 -0.15 -0.04 1.41 0.98 1shyB1 PHE 365 H 0.16 0.69 0.26 -0.55 8.34 8.90 1shyB1 PHE 365 HA -0.06 0.25 0.89 -0.75 4.62 4.94 1shyB1 PHE 365 HB2 -0.07 -0.06 0.14 -0.04 3.15 3.12 1shyB1 PHE 365 HB3 -0.05 0.02 -0.07 -0.04 3.06 2.92 1shyB1 PHE 365 HD2 -0.03 0.07 -0.03 -0.04 7.28 7.24 1shyB1 PHE 365 HE2 0.02 0.14 -0.16 -0.04 7.38 7.33 1shyB1 PHE 365 HZ -0.19 0.02 -0.22 -0.04 7.32 6.89 1shyB1 PRO 366 HA -0.15 0.18 0.83 -0.51 4.44 4.78 1shyB1 PRO 366 HB2 -0.40 -0.16 0.09 -0.04 2.28 1.76 1shyB1 PRO 366 HB3 -0.23 0.12 0.03 -0.04 2.02 1.90 1shyB1 PRO 366 HG2 -0.03 0.19 0.04 -0.04 2.03 2.19 1shyB1 PRO 366 HG3 -0.11 0.03 -0.06 -0.04 2.03 1.84 1shyB1 PRO 366 HD2 0.15 0.06 0.24 -0.04 3.68 4.09 1shyB1 PRO 366 HD3 -0.05 0.33 0.19 -0.04 3.65 4.08 1shyB1 ILE 367 H -0.12 0.64 0.28 -0.55 8.25 8.49 1shyB1 ILE 367 HA -0.04 0.08 0.26 -0.75 4.18 3.73 1shyB1 ILE 367 HB -0.24 0.03 0.02 -0.04 1.89 1.66 1shyB1 ILE 367 HG12 -0.08 -0.04 -0.04 -0.04 1.49 1.29 1shyB1 ILE 367 HG13 -0.06 -0.05 -0.02 -0.04 1.21 1.03 1shyB1 ILE 367 HG23 -0.15 0.03 -0.13 -0.04 0.93 0.64 1shyB1 ILE 367 HD13 0.04 0.00 -0.20 -0.04 0.88 0.68 1shyB1 LYS 368 H -0.14 0.13 -0.29 -0.55 8.42 7.56 1shyB1 LYS 368 HA 0.01 0.07 0.39 -0.75 4.32 4.04 1shyB1 LYS 368 HB2 -0.08 0.00 0.08 -0.04 1.87 1.83 1shyB1 LYS 368 HB3 -0.23 -0.00 0.07 -0.04 1.79 1.59 1shyB1 LYS 368 HG2 -0.24 0.04 -0.46 -0.04 1.46 0.76 1shyB1 LYS 368 HG3 -0.11 -0.01 -0.05 -0.04 1.46 1.25 1shyB1 LYS 368 HD2 -0.70 -0.04 -0.05 -0.04 1.69 0.85 1shyB1 LYS 368 HD3 -1.35 0.04 -0.09 -0.04 1.68 0.24 1shyB1 LYS 368 HE2 -0.13 -0.08 -0.03 -0.04 2.99 2.71 1shyB1 LYS 368 HE3 -0.21 0.10 -0.04 -0.04 2.99 2.80 1shyB1 TYR 369 H -0.15 0.28 -0.28 -0.55 8.29 7.59 1shyB1 TYR 369 HA 0.07 0.06 0.57 -0.75 4.56 4.50 1shyB1 TYR 369 HB2 0.03 0.11 0.11 -0.04 3.06 3.27 1shyB1 TYR 369 HB3 0.05 0.01 0.01 -0.04 2.98 3.02 1shyB1 TYR 369 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1shyB1 TYR 369 HE2 -0.00 0.10 0.07 -0.04 6.85 6.97 1shyB1 VAL 370 H 0.13 0.38 -0.07 -0.55 8.24 8.14 1shyB1 VAL 370 HA 0.04 0.06 0.40 -0.75 4.13 3.88 1shyB1 VAL 370 HB 0.12 0.09 0.09 -0.04 2.12 2.38 1shyB1 VAL 370 HG13 0.15 0.01 -0.12 -0.04 0.97 0.97 1shyB1 VAL 370 HG23 0.05 0.07 -0.11 -0.04 0.95 0.91 1shyB1 ASN 371 H 0.17 0.57 -0.24 -0.55 8.53 8.48 1shyB1 ASN 371 HA 0.26 0.04 0.34 -0.75 4.76 4.64 1shyB1 ASN 371 HB2 0.14 0.14 0.09 -0.04 2.88 3.21 1shyB1 ASN 371 HB3 0.13 -0.04 -0.04 -0.04 2.79 2.80 1shyB1 ASN 371 HD21 0.29 -0.06 -0.09 -0.04 7.03 7.13 1shyB1 ASN 371 HD22 0.16 -0.04 -0.03 -0.04 7.74 7.79 1shyB1 ASP 372 H 0.19 0.32 -0.17 -0.55 8.40 8.19 1shyB1 ASP 372 HA 0.13 -0.04 0.44 -0.75 4.63 4.41 1shyB1 ASP 372 HB2 0.23 0.13 0.23 -0.04 2.71 3.25 1shyB1 ASP 372 HB3 0.13 -0.05 0.05 -0.04 2.70 2.80 1shyB1 PHE 373 H 0.28 0.62 -0.09 -0.55 8.34 8.60 1shyB1 PHE 373 HA 0.05 -0.03 0.31 -0.75 4.62 4.20 1shyB1 PHE 373 HB2 -0.02 0.00 0.10 -0.04 3.15 3.20 1shyB1 PHE 373 HB3 -0.23 0.10 -0.00 -0.04 3.06 2.88 1shyB1 PHE 373 HD2 -0.09 -0.01 -0.08 -0.04 7.28 7.06 1shyB1 PHE 373 HE2 0.06 0.06 -0.08 -0.04 7.38 7.38 1shyB1 PHE 373 HZ 0.04 0.01 -0.12 -0.04 7.32 7.21 1shyB1 PHE 374 H 0.19 0.28 -0.39 -0.55 8.34 7.87 1shyB1 PHE 374 HA -0.20 0.05 0.51 -0.75 4.62 4.22 1shyB1 PHE 374 HB2 -0.09 -0.00 0.15 -0.04 3.15 3.17 1shyB1 PHE 374 HB3 -0.15 -0.05 -0.09 -0.04 3.06 2.73 1shyB1 PHE 374 HD2 -0.32 -0.01 -0.19 -0.04 7.28 6.72 1shyB1 PHE 374 HE2 -0.25 -0.07 -0.29 -0.04 7.38 6.73 1shyB1 PHE 374 HZ -0.22 -0.03 -0.19 -0.04 7.32 6.83 1shyB1 ASN 375 H 0.17 0.61 0.04 -0.55 8.53 8.80 1shyB1 ASN 375 HA 0.11 0.02 0.39 -0.75 4.76 4.53 1shyB1 ASN 375 HB2 0.09 -0.02 0.16 -0.04 2.88 3.07 1shyB1 ASN 375 HB3 0.07 -0.12 -0.03 -0.04 2.79 2.68 1shyB1 ASN 375 HD21 0.11 -0.09 -0.08 -0.04 7.03 6.93 1shyB1 ASN 375 HD22 0.10 -0.06 -0.11 -0.04 7.74 7.63 1shyB1 LYS 376 H 0.06 0.62 0.10 -0.55 8.42 8.65 1shyB1 LYS 376 HA 0.02 -0.10 0.17 -0.75 4.32 3.66 1shyB1 LYS 376 HB2 -0.00 0.18 0.09 -0.04 1.87 2.10 1shyB1 LYS 376 HB3 -0.05 0.05 -0.06 -0.04 1.79 1.69 1shyB1 LYS 376 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1shyB1 LYS 376 HG3 0.00 -0.08 0.06 -0.04 1.46 1.40 1shyB1 LYS 376 HD2 0.05 0.05 0.06 -0.04 1.69 1.80 1shyB1 LYS 376 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 1shyB1 LYS 376 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1shyB1 LYS 376 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1shyB1 ILE 377 H -0.02 0.01 0.07 -0.55 8.25 7.75 1shyB1 ILE 377 HA -0.05 0.23 0.36 -0.75 4.18 3.98 1shyB1 ASN 382 HA -0.12 -0.05 0.32 -0.75 4.76 4.16 1shyB1 ASN 382 HB2 -0.10 -0.04 0.30 -0.04 2.88 3.00 1shyB1 ASN 382 HB3 -0.11 -0.06 0.26 -0.04 2.79 2.83 1shyB1 ASN 382 HD21 -0.26 0.10 -0.31 -0.04 7.03 6.52 1shyB1 ASN 382 HD22 -0.20 -0.05 -0.98 -0.04 7.74 6.47 1shyB1 VAL 383 H -0.12 0.18 0.16 -0.55 8.24 7.91 1shyB1 VAL 383 HA -0.29 0.08 1.00 -0.75 4.13 4.18 1shyB1 VAL 383 HB -0.15 -0.10 0.16 -0.04 2.12 1.99 1shyB1 VAL 383 HG13 -0.05 0.09 -0.06 -0.04 0.97 0.91 1shyB1 VAL 383 HG23 -0.57 -0.01 -0.10 -0.04 0.95 0.23 1shyB1 ARG 384 H -0.01 0.18 0.11 -0.55 8.46 8.19 1shyB1 ARG 384 HA 0.03 0.13 0.66 -0.75 4.34 4.40 1shyB1 ARG 384 HB2 0.06 -0.00 -0.04 -0.04 1.90 1.87 1shyB1 ARG 384 HB3 0.10 -0.01 0.05 -0.04 1.80 1.89 1shyB1 ARG 384 HG2 0.06 -0.03 0.17 -0.04 1.67 1.84 1shyB1 ARG 384 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 1shyB1 ARG 384 HD2 0.07 0.03 0.04 -0.04 3.22 3.32 1shyB1 ARG 384 HD3 0.06 -0.00 0.10 -0.04 3.22 3.34 1shyB1 CYS 385 H 0.10 0.22 0.25 -0.55 8.50 8.52 1shyB1 CYS 385 HA 0.18 0.18 0.91 -0.75 4.58 5.10 1shyB1 CYS 385 HB2 0.10 0.05 0.07 -0.04 2.97 3.15 1shyB1 CYS 385 HB3 0.09 0.03 0.03 -0.04 2.97 3.07 1shyB1 LEU 386 H 0.37 0.42 0.24 -0.55 8.37 8.86 1shyB1 LEU 386 HA 0.11 0.01 0.18 -0.75 4.35 3.89 1shyB1 LEU 386 HB2 0.19 0.31 0.14 -0.04 1.64 2.24 1shyB1 LEU 386 HB3 0.01 -0.16 0.18 -0.04 1.64 1.63 1shyB1 LEU 386 HG -0.11 -0.03 -0.13 -0.04 1.64 1.32 1shyB1 LEU 386 HD13 0.27 -0.02 -0.48 -0.04 0.93 0.66 1shyB1 LEU 386 HD23 -0.25 -0.00 -0.17 -0.04 0.89 0.43 1shyB1 GLN 387 H 0.07 0.22 0.34 -0.55 8.47 8.56 1shyB1 GLN 387 HA 0.04 0.16 0.04 -0.75 4.36 3.85 1shyB1 GLN 387 HB2 0.05 0.06 0.24 -0.04 2.15 2.46 1shyB1 GLN 387 HB3 -0.03 -0.05 0.01 -0.04 2.02 1.91 1shyB1 GLN 387 HG2 -0.07 -0.07 0.06 -0.04 2.40 2.27 1shyB1 GLN 387 HG3 0.00 0.04 0.11 -0.04 2.39 2.50 1shyB1 GLN 387 HE21 0.01 0.02 0.06 -0.04 6.97 7.03 1shyB1 GLN 387 HE22 -0.02 -0.06 0.06 -0.04 7.69 7.63 1shyB1 HIS 388 H -0.27 0.02 -0.33 -0.55 8.41 7.29 1shyB1 HIS 388 HA -0.23 0.13 0.61 -0.75 4.63 4.39 1shyB1 HIS 388 HB2 0.05 -0.03 0.07 -0.04 3.26 3.31 1shyB1 HIS 388 HB3 -0.04 0.01 -0.02 -0.04 3.20 3.10 1shyB1 HIS 388 HD2 0.11 -0.03 -0.42 -0.04 6.97 6.59 1shyB1 HIS 388 HE1 0.15 0.02 -0.16 -0.04 7.75 7.72 1shyB1 PHE 389 H -0.14 0.37 -0.10 -0.55 8.34 7.92 1shyB1 PHE 389 HA -0.04 0.24 0.88 -0.75 4.62 4.93 1shyB1 PHE 389 HB2 -0.23 -0.04 -0.19 -0.04 3.15 2.64 1shyB1 PHE 389 HB3 -0.47 -0.04 0.01 -0.04 3.06 2.52 1shyB1 PHE 389 HD2 -0.65 -0.04 -0.01 -0.04 7.28 6.54 1shyB1 PHE 389 HE2 -0.97 0.00 0.02 -0.04 7.38 6.40 1shyB1 PHE 389 HZ -0.37 0.03 0.00 -0.04 7.32 6.94 1shyB1 TYR 390 H 0.03 0.33 0.17 -0.55 8.29 8.27 1shyB1 TYR 390 HA -0.34 0.04 0.71 -0.75 4.56 4.21 1shyB1 TYR 390 HB2 0.04 0.09 -0.04 -0.04 3.06 3.11 1shyB1 TYR 390 HB3 0.02 0.07 0.13 -0.04 2.98 3.15 1shyB1 TYR 390 HD2 0.01 -0.04 0.07 -0.04 7.15 7.15 1shyB1 TYR 390 HE2 -0.06 -0.03 0.11 -0.04 6.85 6.83 1shyB1 GLY 391 H 0.13 0.06 0.10 -0.55 8.43 8.17 1shyB1 GLY 391 HA2 0.15 0.10 0.64 -0.51 4.01 4.39 1shyB1 GLY 391 HA3 0.08 -0.05 0.34 -0.51 4.01 3.87 1shyB1 PRO 392 HA 0.04 0.12 0.65 -0.51 4.44 4.74 1shyB1 PRO 392 HB2 0.02 -0.04 -0.01 -0.04 2.28 2.20 1shyB1 PRO 392 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1shyB1 PRO 392 HG2 0.07 -0.02 0.08 -0.04 2.03 2.12 1shyB1 PRO 392 HG3 -0.05 0.12 0.10 -0.04 2.03 2.16 1shyB1 PRO 392 HD2 0.12 -0.04 0.23 -0.04 3.68 3.95 1shyB1 PRO 392 HD3 0.20 0.22 0.20 -0.04 3.65 4.23 1shyB1 ASN 393 H 0.03 0.01 -0.07 -0.55 8.53 7.95 1shyB1 ASN 393 HA -0.15 0.26 0.78 -0.75 4.76 4.89 1shyB1 ASN 393 HB2 -0.02 -0.02 0.05 -0.04 2.88 2.85 1shyB1 ASN 393 HB3 -0.03 -0.13 0.13 -0.04 2.79 2.71 1shyB1 ASN 393 HD21 -0.10 0.01 -0.10 -0.04 7.03 6.79 1shyB1 ASN 393 HD22 -0.06 -0.07 -0.63 -0.04 7.74 6.94 1shyB1 HIS 394 H -0.05 0.05 0.09 -0.55 8.41 7.95 1shyB1 HIS 394 HA -0.10 -0.02 0.35 -0.75 4.63 4.11 1shyB1 HIS 394 HB2 -0.03 -0.01 -0.23 -0.04 3.26 2.95 1shyB1 HIS 394 HB3 -0.02 0.10 0.14 -0.04 3.20 3.38 1shyB1 HIS 394 HD2 -0.02 0.03 0.06 -0.04 6.97 6.99 1shyB1 HIS 394 HE1 -0.03 0.01 0.03 -0.04 7.75 7.71 1shyB1 GLU 395 H -0.29 0.07 0.13 -0.55 8.60 7.95 1shyB1 GLU 395 HA -0.16 0.04 0.16 -0.75 4.29 3.58 1shyB1 GLU 395 HB2 -0.74 0.07 0.01 -0.04 2.09 1.38 1shyB1 GLU 395 HB3 -0.30 0.03 0.11 -0.04 1.99 1.79 1shyB1 GLU 395 HG2 -0.25 -0.07 0.16 -0.04 2.34 2.13 1shyB1 GLU 395 HG3 -0.22 0.06 0.04 -0.04 2.34 2.18 1shyB1 HIS 396 H -0.31 0.14 0.03 -0.55 8.41 7.72 1shyB1 HIS 396 HA -0.06 -0.02 0.37 -0.75 4.63 4.17 1shyB1 HIS 396 HB2 -0.71 0.18 0.26 -0.04 3.26 2.96 1shyB1 HIS 396 HB3 -0.30 -0.00 0.10 -0.04 3.20 2.95 1shyB1 HIS 396 HD2 -0.03 0.13 -0.18 -0.04 6.97 6.85 1shyB1 HIS 396 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 1shyB1 CYS 397 H -0.07 0.83 -0.56 -0.55 8.50 8.16 1shyB1 CYS 397 HA 0.01 0.05 0.44 -0.75 4.58 4.32 1shyB1 CYS 397 HB2 -0.03 0.18 -0.04 -0.04 2.97 3.04 1shyB1 CYS 397 HB3 0.05 0.02 -0.22 -0.04 2.97 2.78 1shyB1 PHE 398 H 0.12 0.04 -0.42 -0.55 8.34 7.53 1shyB1 PHE 398 HA -0.03 0.25 0.72 -0.75 4.62 4.81 1shyB1 PHE 398 HB2 -0.06 -0.02 -0.09 -0.04 3.15 2.94 1shyB1 PHE 398 HB3 -0.06 -0.04 0.14 -0.04 3.06 3.06 1shyB1 PHE 398 HD2 -0.03 0.07 -0.10 -0.04 7.28 7.19 1shyB1 PHE 398 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 1shyB1 PHE 398 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1shyB1 ASN 399 H 0.04 0.31 -0.62 -0.55 8.53 7.71 1shyB1 ASN 399 HA -0.01 0.18 0.84 -0.75 4.76 5.02 1shyB1 ASN 399 HB2 0.03 0.05 -0.09 -0.04 2.88 2.82 1shyB1 ASN 399 HB3 0.06 -0.08 0.18 -0.04 2.79 2.90 1shyB1 ASN 399 HD21 -0.08 0.03 -0.06 -0.04 7.03 6.88 1shyB1 ASN 399 HD22 -0.04 -0.17 -0.39 -0.04 7.74 7.09 1shyB1 ARG 400 H 0.08 0.17 0.05 -0.55 8.46 8.20 1shyB1 ARG 400 HA 0.06 0.04 0.20 -0.75 4.34 3.89 1shyB1 ARG 400 HB2 -0.01 0.08 -0.14 -0.04 1.90 1.79 1shyB1 ARG 400 HB3 -0.03 0.01 0.16 -0.04 1.80 1.90 1shyB1 ARG 400 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.64 1shyB1 ARG 400 HG3 -0.05 0.09 0.03 -0.04 1.67 1.69 1shyB1 ARG 400 HD2 -0.09 0.00 0.04 -0.04 3.22 3.14 1shyB1 ARG 400 HD3 -0.09 -0.07 0.06 -0.04 3.22 3.08 1shyB1 ASP 414 HA 0.39 -0.03 0.21 -0.75 4.63 4.45 1shyB1 ASP 414 HB2 0.02 -0.04 0.07 -0.04 2.71 2.71 1shyB1 ASP 414 HB3 0.02 -0.06 0.09 -0.04 2.70 2.71 1shyB1 GLU 415 H 0.08 0.03 0.19 -0.55 8.60 8.36 1shyB1 GLU 415 HA -0.06 0.15 0.44 -0.75 4.29 4.07 1shyB1 GLU 415 HB2 -0.77 -0.03 -0.07 -0.04 2.09 1.18 1shyB1 GLU 415 HB3 -0.37 -0.03 -0.07 -0.04 1.99 1.48 1shyB1 GLU 415 HG2 -0.07 -0.04 -0.03 -0.04 2.34 2.16 1shyB1 GLU 415 HG3 -0.17 -0.02 -0.00 -0.04 2.34 2.10 1shyB1 TYR 416 H 0.45 0.05 0.22 -0.55 8.29 8.46 1shyB1 TYR 416 HA 0.21 0.18 0.90 -0.75 4.56 5.09 1shyB1 TYR 416 HB2 0.12 0.08 0.01 -0.04 3.06 3.23 1shyB1 TYR 416 HB3 0.12 -0.01 0.10 -0.04 2.98 3.15 1shyB1 TYR 416 HD2 0.07 0.02 0.39 -0.04 7.15 7.59 1shyB1 TYR 416 HE2 0.05 0.01 0.13 -0.04 6.85 7.00 1shyB1 ARG 417 H 0.47 0.12 0.14 -0.55 8.46 8.64 1shyB1 ARG 417 HA 0.20 0.34 0.90 -0.75 4.34 5.02 1shyB1 ARG 417 HB2 0.00 -0.05 0.09 -0.04 1.90 1.91 1shyB1 ARG 417 HB3 -0.12 -0.08 -0.03 -0.04 1.80 1.53 1shyB1 ARG 417 HG2 -0.89 -0.07 -0.12 -0.04 1.67 0.55 1shyB1 ARG 417 HG3 -0.16 0.09 -0.11 -0.04 1.67 1.46 1shyB1 ARG 417 HD2 -0.08 -0.05 -0.36 -0.04 3.22 2.69 1shyB1 ARG 417 HD3 -0.75 -0.04 -0.10 -0.04 3.22 2.28 1shyB1 THR 418 H 0.25 0.61 0.24 -0.55 8.28 8.83 1shyB1 THR 418 HA 0.22 0.08 0.60 -0.75 4.39 4.54 1shyB1 THR 418 HB 0.29 0.11 -0.07 -0.04 4.32 4.61 1shyB1 THR 418 HG23 0.10 0.00 -0.09 -0.04 1.22 1.20 1shyB1 GLU 419 H 0.22 0.06 -0.08 -0.55 8.60 8.25 1shyB1 GLU 419 HA 0.29 0.19 0.83 -0.75 4.29 4.85 1shyB1 GLU 419 HB2 0.19 -0.14 -0.18 -0.04 2.09 1.92 1shyB1 GLU 419 HB3 0.17 -0.06 -0.15 -0.04 1.99 1.90 1shyB1 GLU 419 HG2 0.20 0.21 0.05 -0.04 2.34 2.76 1shyB1 GLU 419 HG3 0.23 0.01 0.08 -0.04 2.34 2.62 1shyB1 PHE 420 H 0.37 0.41 0.32 -0.55 8.34 8.89 1shyB1 PHE 420 HA 0.07 0.12 0.99 -0.75 4.62 5.05 1shyB1 PHE 420 HB2 0.09 0.03 0.25 -0.04 3.15 3.47 1shyB1 PHE 420 HB3 0.10 0.03 0.09 -0.04 3.06 3.24 1shyB1 PHE 420 HD2 0.11 -0.04 -0.34 -0.04 7.28 6.96 1shyB1 PHE 420 HE2 0.00 0.15 -0.01 -0.04 7.38 7.48 1shyB1 PHE 420 HZ 0.09 0.28 0.07 -0.04 7.32 7.72 1shyB1 THR 421 H 0.03 0.28 0.25 -0.55 8.28 8.29 1shyB1 THR 421 HA 0.10 0.15 0.62 -0.75 4.39 4.50 1shyB1 THR 421 HB 0.03 -0.02 -0.01 -0.04 4.32 4.28 1shyB1 THR 421 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.15 1shyB1 THR 422 H 0.19 0.13 0.06 -0.55 8.28 8.11 1shyB1 THR 422 HA 0.12 0.15 0.93 -0.75 4.39 4.83 1shyB1 THR 422 HB 0.16 0.04 0.03 -0.04 4.32 4.50 1shyB1 THR 422 HG23 0.06 -0.01 -0.12 -0.04 1.22 1.11 1shyB1 ALA 423 H 0.10 0.05 0.04 -0.55 8.40 8.05 1shyB1 ALA 423 HA 0.02 0.34 0.40 -0.75 4.34 4.35 1shyB1 ALA 423 HB3 0.04 -0.03 -0.27 -0.04 1.41 1.11 1shyB1 LEU 424 H -0.26 0.50 0.21 -0.55 8.37 8.27 1shyB1 LEU 424 HA -0.64 0.11 0.77 -0.75 4.35 3.84 1shyB1 LEU 424 HB2 -0.89 0.09 0.10 -0.04 1.64 0.90 1shyB1 LEU 424 HB3 -0.23 -0.06 0.18 -0.04 1.64 1.48 1shyB1 LEU 424 HG -0.86 0.03 -0.00 -0.04 1.64 0.76 1shyB1 LEU 424 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1shyB1 LEU 424 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.60 1shyB1 GLN 425 H -0.11 0.19 0.03 -0.55 8.47 8.04 1shyB1 GLN 425 HA 0.01 0.29 1.03 -0.75 4.36 4.94 1shyB1 GLN 425 HB2 -0.03 0.01 -0.04 -0.04 2.15 2.05 1shyB1 GLN 425 HB3 -0.02 -0.02 -0.12 -0.04 2.02 1.81 1shyB1 GLN 425 HG2 -0.03 0.00 0.01 -0.04 2.40 2.33 1shyB1 GLN 425 HG3 -0.04 -0.02 -0.29 -0.04 2.39 2.00 1shyB1 GLN 425 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 1shyB1 GLN 425 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1shyB1 ARG 426 H -0.10 0.62 0.34 -0.55 8.46 8.77 1shyB1 ARG 426 HA -0.17 0.10 0.58 -0.75 4.34 4.10 1shyB1 ARG 426 HB2 -0.67 -0.02 -0.10 -0.04 1.90 1.07 1shyB1 ARG 426 HB3 -0.38 -0.01 0.08 -0.04 1.80 1.44 1shyB1 ARG 426 HG2 -0.34 0.02 -0.67 -0.04 1.67 0.63 1shyB1 ARG 426 HG3 -1.04 0.01 -0.19 -0.04 1.67 0.42 1shyB1 ARG 426 HD2 -0.25 0.05 0.08 -0.04 3.22 3.06 1shyB1 ARG 426 HD3 -0.21 -0.07 0.15 -0.04 3.22 3.05 1shyB1 VAL 427 H -0.14 0.16 0.15 -0.55 8.24 7.86 1shyB1 VAL 427 HA -0.05 0.12 0.70 -0.75 4.13 4.15 1shyB1 VAL 427 HB -0.05 0.17 -0.04 -0.04 2.12 2.16 1shyB1 VAL 427 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1shyB1 VAL 427 HG23 -0.07 -0.01 0.05 -0.04 0.95 0.88 1shyB1 ASP 428 H -0.01 0.63 0.32 -0.55 8.40 8.79 1shyB1 ASP 428 HA -0.06 0.17 0.51 -0.75 4.63 4.50 1shyB1 ASP 428 HB2 -0.02 0.13 0.09 -0.04 2.71 2.87 1shyB1 ASP 428 HB3 0.02 0.05 0.23 -0.04 2.70 2.95 1shyB1 LEU 429 H -0.16 0.59 0.46 -0.55 8.37 8.71 1shyB1 LEU 429 HA -0.12 0.21 0.72 -0.75 4.35 4.40 1shyB1 LEU 429 HB2 -0.33 0.03 0.12 -0.04 1.64 1.43 1shyB1 LEU 429 HB3 -0.39 -0.04 0.03 -0.04 1.64 1.21 1shyB1 LEU 429 HG -0.13 0.11 0.00 -0.04 1.64 1.58 1shyB1 LEU 429 HD13 -0.10 -0.00 0.05 -0.04 0.93 0.83 1shyB1 LEU 429 HD23 -0.10 0.00 -0.15 -0.04 0.89 0.60 1shyB1 PHE 430 H 0.01 -0.07 0.04 -0.55 8.34 7.77 1shyB1 PHE 430 HA 0.01 0.35 0.79 -0.75 4.62 5.02 1shyB1 PHE 430 HB2 0.12 -0.15 0.11 -0.04 3.15 3.19 1shyB1 PHE 430 HB3 0.04 -0.00 0.08 -0.04 3.06 3.13 1shyB1 PHE 430 HD2 0.12 -0.01 0.02 -0.04 7.28 7.37 1shyB1 PHE 430 HE2 0.01 0.03 -0.14 -0.04 7.38 7.24 1shyB1 PHE 430 HZ -0.04 -0.02 -0.14 -0.04 7.32 7.08 1shyB1 MET 431 H 0.06 0.02 -0.25 -0.55 8.47 7.76 1shyB1 MET 431 HA 0.03 0.12 0.31 -0.75 4.52 4.23 1shyB1 MET 431 HB2 0.02 0.19 -0.17 -0.04 2.15 2.15 1shyB1 MET 431 HB3 0.01 -0.01 0.24 -0.04 2.03 2.23 1shyB1 MET 431 HG2 0.00 -0.03 0.02 -0.04 2.63 2.57 1shyB1 MET 431 HG3 0.00 0.06 0.02 -0.04 2.56 2.61 1shyB1 MET 431 HE3 -0.00 -0.02 -0.10 -0.04 2.10 1.94 1shyB1 GLY 432 H 0.08 -0.05 -0.18 -0.55 8.43 7.73 1shyB1 GLY 432 HA2 0.05 0.03 0.34 -0.51 4.01 3.93 1shyB1 GLY 432 HA3 0.04 0.26 0.72 -0.51 4.01 4.52 1shyB1 GLN 433 H -0.03 0.47 -0.45 -0.55 8.47 7.90 1shyB1 GLN 433 HA -0.25 0.08 0.35 -0.75 4.36 3.78 1shyB1 GLN 433 HB2 -0.16 0.28 0.18 -0.04 2.15 2.41 1shyB1 GLN 433 HB3 -1.25 -0.09 -0.07 -0.04 2.02 0.57 1shyB1 GLN 433 HG2 -0.17 0.14 0.07 -0.04 2.40 2.40 1shyB1 GLN 433 HG3 -0.39 0.10 0.09 -0.04 2.39 2.15 1shyB1 GLN 433 HE21 -0.16 -0.06 0.05 -0.04 6.97 6.76 1shyB1 GLN 433 HE22 -0.14 0.05 0.04 -0.04 7.69 7.60 1shyB1 PHE 434 H -0.01 -0.10 -0.94 -0.55 8.34 6.74 1shyB1 PHE 434 HA -0.08 0.19 0.84 -0.75 4.62 4.82 1shyB1 PHE 434 HB2 -0.11 -0.06 -0.14 -0.04 3.15 2.81 1shyB1 PHE 434 HB3 -0.12 -0.01 0.07 -0.04 3.06 2.96 1shyB1 PHE 434 HD2 -0.40 -0.07 -0.10 -0.04 7.28 6.67 1shyB1 PHE 434 HE2 -1.22 0.01 -0.10 -0.04 7.38 6.03 1shyB1 PHE 434 HZ -0.44 0.01 -0.11 -0.04 7.32 6.75 1shyB1 SER 435 H 0.03 0.72 0.05 -0.55 8.46 8.71 1shyB1 SER 435 HA 0.12 0.12 0.55 -0.75 4.49 4.52 1shyB1 SER 435 HB2 0.15 -0.01 0.21 -0.04 3.95 4.25 1shyB1 SER 435 HB3 0.14 -0.07 0.15 -0.04 3.93 4.11 1shyB1 GLU 436 H 0.07 -0.03 -0.47 -0.55 8.60 7.63 1shyB1 GLU 436 HA 0.06 0.24 0.95 -0.75 4.29 4.80 1shyB1 GLU 436 HB2 0.03 -0.03 0.00 -0.04 2.09 2.05 1shyB1 GLU 436 HB3 0.03 -0.02 0.12 -0.04 1.99 2.08 1shyB1 GLU 436 HG2 0.04 0.12 -0.01 -0.04 2.34 2.46 1shyB1 GLU 436 HG3 0.03 -0.05 -0.23 -0.04 2.34 2.06 1shyB1 VAL 437 H 0.08 0.12 0.02 -0.55 8.24 7.92 1shyB1 VAL 437 HA 0.03 0.18 0.88 -0.75 4.13 4.47 1shyB1 VAL 437 HB 0.01 -0.10 -0.01 -0.04 2.12 1.97 1shyB1 VAL 437 HG13 0.04 0.00 -0.13 -0.04 0.97 0.83 1shyB1 VAL 437 HG23 0.11 -0.02 -0.09 -0.04 0.95 0.90 1shyB1 LEU 438 H 0.01 0.07 0.06 -0.55 8.37 7.96 1shyB1 LEU 438 HA 0.02 0.25 0.68 -0.75 4.35 4.55 1shyB1 LEU 438 HB2 0.02 -0.06 -0.03 -0.04 1.64 1.53 1shyB1 LEU 438 HB3 0.00 -0.16 0.17 -0.04 1.64 1.62 1shyB1 LEU 438 HG 0.03 0.15 -0.21 -0.04 1.64 1.57 1shyB1 LEU 438 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1shyB1 LEU 438 HD23 0.02 0.05 -0.20 -0.04 0.89 0.72 1shyB1 LEU 439 H -0.04 0.22 0.01 -0.55 8.37 8.01 1shyB1 LEU 439 HA -0.13 0.15 0.60 -0.75 4.35 4.22 1shyB1 LEU 439 HB2 -0.09 0.05 0.06 -0.04 1.64 1.62 1shyB1 LEU 439 HB3 -0.16 -0.02 -0.02 -0.04 1.64 1.40 1shyB1 LEU 439 HG -0.20 0.04 -0.06 -0.04 1.64 1.37 1shyB1 LEU 439 HD13 -0.38 -0.03 -0.13 -0.04 0.93 0.35 1shyB1 LEU 439 HD23 -0.57 -0.00 -0.10 -0.04 0.89 0.18 1shyB1 THR 440 H -0.07 0.61 0.30 -0.55 8.28 8.57 1shyB1 THR 440 HA -0.03 0.23 0.79 -0.75 4.39 4.62 1shyB1 THR 440 HB -0.01 0.10 0.07 -0.04 4.32 4.44 1shyB1 THR 440 HG23 -0.02 0.05 -0.15 -0.04 1.22 1.07 1shyB1 SER 441 H -0.07 0.10 0.06 -0.55 8.46 8.00 1shyB1 SER 441 HA -0.03 0.10 0.50 -0.75 4.49 4.30 1shyB1 SER 441 HB2 0.00 0.23 -0.53 -0.04 3.95 3.61 1shyB1 SER 441 HB3 -0.01 -0.20 -0.43 -0.04 3.93 3.25 1shyB1 ILE 442 H -0.03 0.26 0.10 -0.55 8.25 8.03 1shyB1 ILE 442 HA -0.07 0.43 0.94 -0.75 4.18 4.72 1shyB1 ILE 442 HB -0.03 -0.02 -0.18 -0.04 1.89 1.62 1shyB1 ILE 442 HG12 0.00 -0.02 -0.35 -0.04 1.49 1.07 1shyB1 ILE 442 HG13 -0.06 0.01 0.06 -0.04 1.21 1.17 1shyB1 ILE 442 HG23 0.01 -0.02 -0.28 -0.04 0.93 0.60 1shyB1 ILE 442 HD13 0.05 -0.03 -0.24 -0.04 0.88 0.61 1shyB1 SER 443 H -0.10 0.34 0.31 -0.55 8.46 8.47 1shyB1 SER 443 HA -0.45 0.09 0.57 -0.75 4.49 3.95 1shyB1 SER 443 HB2 -0.31 0.08 -0.00 -0.04 3.95 3.68 1shyB1 SER 443 HB3 -0.10 0.07 -0.28 -0.04 3.93 3.58 1shyB1 THR 444 H -0.61 0.24 0.13 -0.55 8.28 7.49 1shyB1 THR 444 HA -0.15 0.41 1.06 -0.75 4.39 4.96 1shyB1 THR 444 HB -0.02 -0.05 -0.18 -0.04 4.32 4.02 1shyB1 THR 444 HG23 -0.28 -0.02 -0.32 -0.04 1.22 0.56 1shyB1 PHE 445 H -0.20 0.58 0.31 -0.55 8.34 8.48 1shyB1 PHE 445 HA 0.05 0.12 0.54 -0.75 4.62 4.58 1shyB1 PHE 445 HB2 0.13 0.00 0.09 -0.04 3.15 3.32 1shyB1 PHE 445 HB3 0.02 0.07 -0.18 -0.04 3.06 2.93 1shyB1 PHE 445 HD2 0.00 0.06 -0.30 -0.04 7.28 7.00 1shyB1 PHE 445 HE2 0.06 0.01 -0.22 -0.04 7.38 7.19 1shyB1 PHE 445 HZ 0.13 0.19 -0.03 -0.04 7.32 7.56 1shyB1 ILE 446 H 0.22 0.18 0.15 -0.55 8.25 8.24 1shyB1 ILE 446 HA -0.06 0.30 0.88 -0.75 4.18 4.54 1shyB1 ILE 446 HB 0.06 -0.04 0.09 -0.04 1.89 1.96 1shyB1 ILE 446 HG12 0.01 -0.09 -0.34 -0.04 1.49 1.02 1shyB1 ILE 446 HG13 0.04 -0.05 -0.29 -0.04 1.21 0.87 1shyB1 ILE 446 HG23 0.02 -0.03 -0.24 -0.04 0.93 0.63 1shyB1 ILE 446 HD13 0.03 0.02 -0.24 -0.04 0.88 0.65 1shyB1 LYS 447 H -0.06 0.57 0.11 -0.55 8.42 8.48 1shyB1 LYS 447 HA 0.10 0.17 0.53 -0.75 4.32 4.37 1shyB1 LYS 447 HB2 0.03 -0.00 0.00 -0.04 1.87 1.86 1shyB1 LYS 447 HB3 0.08 -0.05 0.06 -0.04 1.79 1.84 1shyB1 LYS 447 HG2 0.25 0.17 0.13 -0.04 1.46 1.96 1shyB1 LYS 447 HG3 0.24 0.02 -0.03 -0.04 1.46 1.66 1shyB1 LYS 447 HD2 0.12 0.04 -0.02 -0.04 1.69 1.80 1shyB1 LYS 447 HD3 0.10 -0.11 0.00 -0.04 1.68 1.63 1shyB1 LYS 447 HE2 0.14 0.20 0.05 -0.04 2.99 3.34 1shyB1 LYS 447 HE3 0.10 -0.04 -0.02 -0.04 2.99 2.98 1shyB1 GLY 448 H 0.05 0.21 0.01 -0.55 8.43 8.15 1shyB1 GLY 448 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1shyB1 GLY 448 HA3 0.03 0.04 0.48 -0.51 4.01 4.04 1shyB1 ASP 449 H 0.00 0.21 0.39 -0.55 8.40 8.45 1shyB1 ASP 449 HA -0.01 0.02 0.86 -0.75 4.63 4.75 1shyB1 ASP 449 HB2 -0.01 0.09 0.15 -0.04 2.71 2.89 1shyB1 ASP 449 HB3 -0.02 -0.09 0.15 -0.04 2.70 2.70 1shyB1 LEU 450 H -0.03 0.81 0.21 -0.55 8.37 8.81 1shyB1 LEU 450 HA -0.10 0.05 0.52 -0.75 4.35 4.07 1shyB1 LEU 450 HB2 -0.08 0.16 0.21 -0.04 1.64 1.89 1shyB1 LEU 450 HB3 -0.18 0.05 -0.03 -0.04 1.64 1.44 1shyB1 LEU 450 HG -0.08 -0.06 0.07 -0.04 1.64 1.53 1shyB1 LEU 450 HD13 -0.37 0.02 -0.02 -0.04 0.93 0.52 1shyB1 LEU 450 HD23 -0.16 0.00 -0.04 -0.04 0.89 0.64 1shyB1 THR 451 H -0.12 0.22 0.27 -0.55 8.28 8.11 1shyB1 THR 451 HA -0.16 0.29 0.93 -0.75 4.39 4.69 1shyB1 THR 451 HB -0.08 0.05 0.24 -0.04 4.32 4.49 1shyB1 THR 451 HG23 -0.15 0.02 -0.16 -0.04 1.22 0.89 1shyB1 ILE 452 H -0.44 1.05 0.34 -0.55 8.25 8.65 1shyB1 ILE 452 HA -0.22 0.23 1.31 -0.75 4.18 4.75 1shyB1 ILE 452 HB -1.54 -0.02 -0.01 -0.04 1.89 0.29 1shyB1 ILE 452 HG12 -0.08 0.04 -0.22 -0.04 1.49 1.19 1shyB1 ILE 452 HG13 -0.30 -0.20 -0.55 -0.04 1.21 0.12 1shyB1 ILE 452 HG23 -0.07 0.05 -0.25 -0.04 0.93 0.62 1shyB1 ILE 452 HD13 -0.07 0.00 -0.17 -0.04 0.88 0.61 1shyB1 ALA 453 H -0.10 0.32 0.21 -0.55 8.40 8.29 1shyB1 ALA 453 HA -0.16 0.26 0.86 -0.75 4.34 4.54 1shyB1 ALA 453 HB3 0.02 -0.03 0.01 -0.04 1.41 1.37 1shyB1 ASN 454 H -0.07 0.67 0.24 -0.55 8.53 8.82 1shyB1 ASN 454 HA -0.19 0.15 0.77 -0.75 4.76 4.73 1shyB1 ASN 454 HB2 -0.00 -0.10 0.00 -0.04 2.88 2.74 1shyB1 ASN 454 HB3 0.12 0.05 -0.15 -0.04 2.79 2.77 1shyB1 ASN 454 HD21 0.09 0.00 -0.25 -0.04 7.03 6.83 1shyB1 ASN 454 HD22 0.06 -0.09 -0.30 -0.04 7.74 7.36 1shyB1 LEU 455 H -0.48 0.72 0.20 -0.55 8.37 8.26 1shyB1 LEU 455 HA -0.20 0.41 1.03 -0.75 4.35 4.83 1shyB1 LEU 455 HB2 -0.42 0.06 0.06 -0.04 1.64 1.31 1shyB1 LEU 455 HB3 -0.42 -0.02 0.02 -0.04 1.64 1.18 1shyB1 LEU 455 HG -0.23 -0.06 -0.24 -0.04 1.64 1.07 1shyB1 LEU 455 HD13 -0.81 -0.01 -0.11 -0.04 0.93 -0.05 1shyB1 LEU 455 HD23 -0.12 0.03 -0.14 -0.04 0.89 0.61 1shyB1 GLY 456 H -0.16 0.33 0.36 -0.55 8.43 8.41 1shyB1 GLY 456 HA2 -0.08 0.34 0.89 -0.51 4.01 4.65 1shyB1 GLY 456 HA3 -0.03 0.06 0.22 -0.51 4.01 3.76 1shyB1 THR 457 H -0.05 0.31 0.17 -0.55 8.28 8.17 1shyB1 THR 457 HA -0.07 0.29 0.89 -0.75 4.39 4.75 1shyB1 THR 457 HB -0.06 -0.11 0.09 -0.04 4.32 4.19 1shyB1 THR 457 HG23 -0.03 -0.15 -0.04 -0.04 1.22 0.96 1shyB1 SER 458 H -0.02 0.44 0.26 -0.55 8.46 8.59 1shyB1 SER 458 HA -0.01 0.09 0.58 -0.75 4.49 4.40 1shyB1 SER 458 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 1shyB1 SER 458 HB3 -0.01 0.09 0.15 -0.04 3.93 4.12 1shyB1 GLU 459 H -0.01 -0.03 -0.21 -0.55 8.60 7.80 1shyB1 GLU 459 HA 0.00 0.19 0.52 -0.75 4.29 4.25 1shyB1 GLU 459 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.05 1shyB1 GLU 459 HB3 -0.01 -0.04 -0.06 -0.04 1.99 1.84 1shyB1 GLU 459 HG2 0.01 0.07 0.10 -0.04 2.34 2.48 1shyB1 GLU 459 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 1shyB1 GLY 460 H -0.01 0.15 -0.49 -0.55 8.43 7.53 1shyB1 GLY 460 HA2 -0.00 0.15 0.03 -0.51 4.01 3.68 1shyB1 GLY 460 HA3 -0.00 0.30 0.56 -0.51 4.01 4.35 1shyB1 ARG 461 H -0.04 -0.12 -0.13 -0.55 8.46 7.61 1shyB1 ARG 461 HA -0.12 0.30 0.52 -0.75 4.34 4.29 1shyB1 ARG 461 HB2 -0.06 -0.13 -0.02 -0.04 1.90 1.65 1shyB1 ARG 461 HB3 -0.08 0.03 -0.13 -0.04 1.80 1.58 1shyB1 ARG 461 HG2 -0.03 0.04 -0.31 -0.04 1.67 1.32 1shyB1 ARG 461 HG3 -0.02 -0.05 -0.15 -0.04 1.67 1.41 1shyB1 ARG 461 HD2 -0.02 -0.01 -0.21 -0.04 3.22 2.94 1shyB1 ARG 461 HD3 -0.01 -0.03 -0.34 -0.04 3.22 2.81 1shyB1 PHE 462 H -0.32 0.62 0.35 -0.55 8.34 8.43 1shyB1 PHE 462 HA -0.20 0.34 1.01 -0.75 4.62 5.02 1shyB1 PHE 462 HB2 -0.28 0.02 -0.03 -0.04 3.15 2.83 1shyB1 PHE 462 HB3 -0.83 -0.04 0.02 -0.04 3.06 2.17 1shyB1 PHE 462 HD2 -0.03 -0.01 -0.26 -0.04 7.28 6.94 1shyB1 PHE 462 HE2 0.06 -0.02 -0.24 -0.04 7.38 7.13 1shyB1 PHE 462 HZ 0.03 -0.00 -0.20 -0.04 7.32 7.10 1shyB1 MET 463 H -0.83 0.59 0.18 -0.55 8.47 7.87 1shyB1 MET 463 HA -0.27 0.06 0.63 -0.75 4.52 4.18 1shyB1 MET 463 HB2 -0.13 0.20 0.05 -0.04 2.15 2.23 1shyB1 MET 463 HB3 -0.12 -0.08 -0.15 -0.04 2.03 1.65 1shyB1 MET 463 HG2 -0.28 -0.02 -0.25 -0.04 2.63 2.04 1shyB1 MET 463 HG3 -0.27 -0.07 -0.15 -0.04 2.56 2.04 1shyB1 MET 463 HE3 -0.08 -0.02 -0.27 -0.04 2.10 1.70 1shyB1 GLN 464 H -0.20 0.18 0.17 -0.55 8.47 8.07 1shyB1 GLN 464 HA -0.20 0.33 0.93 -0.75 4.36 4.67 1shyB1 GLN 464 HB2 -0.29 -0.13 0.15 -0.04 2.15 1.84 1shyB1 GLN 464 HB3 0.01 0.07 -0.02 -0.04 2.02 2.04 1shyB1 GLN 464 HG2 0.08 0.03 -0.11 -0.04 2.40 2.37 1shyB1 GLN 464 HG3 0.15 -0.06 -0.09 -0.04 2.39 2.34 1shyB1 GLN 464 HE21 0.28 0.32 0.02 -0.04 6.97 7.56 1shyB1 GLN 464 HE22 0.36 -0.07 -0.12 -0.04 7.69 7.81 1shyB1 VAL 465 H -0.09 0.50 0.26 -0.55 8.24 8.37 1shyB1 VAL 465 HA 0.01 0.10 0.95 -0.75 4.13 4.45 1shyB1 VAL 465 HB 0.19 -0.09 -0.11 -0.04 2.12 2.08 1shyB1 VAL 465 HG13 0.22 0.06 -0.13 -0.04 0.97 1.08 1shyB1 VAL 465 HG23 -0.03 0.02 -0.21 -0.04 0.95 0.69 1shyB1 VAL 466 H 0.12 0.18 0.05 -0.55 8.24 8.05 1shyB1 VAL 466 HA -0.07 0.21 0.94 -0.75 4.13 4.46 1shyB1 VAL 466 HB -0.10 -0.01 0.05 -0.04 2.12 2.02 1shyB1 VAL 466 HG13 -0.22 0.01 -0.08 -0.04 0.97 0.64 1shyB1 VAL 466 HG23 -0.39 -0.00 -0.07 -0.04 0.95 0.45 1shyB1 VAL 467 H -0.10 0.74 0.36 -0.55 8.24 8.69 1shyB1 VAL 467 HA -0.08 0.14 0.62 -0.75 4.13 4.07 1shyB1 VAL 467 HB -0.10 -0.10 0.10 -0.04 2.12 1.99 1shyB1 VAL 467 HG13 -0.11 -0.00 -0.14 -0.04 0.97 0.68 1shyB1 VAL 467 HG23 -0.18 0.04 -0.16 -0.04 0.95 0.61 1shyB1 SER 468 H -0.08 0.41 0.21 -0.55 8.46 8.45 1shyB1 SER 468 HA -0.05 -0.07 0.43 -0.75 4.49 4.05 1shyB1 SER 468 HB2 -0.06 -0.00 -0.29 -0.04 3.95 3.56 1shyB1 SER 468 HB3 -0.03 0.17 -0.23 -0.04 3.93 3.80 1shyB1 ARG 469 H -0.04 0.04 0.11 -0.55 8.46 8.02 1shyB1 ARG 469 HA -0.04 0.19 0.75 -0.75 4.34 4.49 1shyB1 ARG 469 HB2 -0.03 -0.13 0.21 -0.04 1.90 1.91 1shyB1 ARG 469 HB3 -0.03 0.03 0.04 -0.04 1.80 1.80 1shyB1 ARG 469 HG2 -0.06 -0.02 -0.00 -0.04 1.67 1.55 1shyB1 ARG 469 HG3 -0.04 0.01 0.02 -0.04 1.67 1.62 1shyB1 ARG 469 HD2 -0.05 0.04 0.01 -0.04 3.22 3.18 1shyB1 ARG 469 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.17 1shyB1 SER 470 H -0.02 0.03 0.09 -0.55 8.46 8.01 1shyB1 SER 470 HA -0.01 0.06 0.54 -0.75 4.49 4.32 1shyB1 SER 470 HB2 -0.02 -0.04 0.18 -0.04 3.95 4.04 1shyB1 SER 470 HB3 -0.02 0.00 0.17 -0.04 3.93 4.04 1shyB1 GLY 471 H -0.01 0.18 0.06 -0.55 8.43 8.12 1shyB1 GLY 471 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 1shyB1 GLY 471 HA3 -0.01 0.12 0.75 -0.51 4.01 4.36 1shyB1 PRO 472 HA 0.03 0.27 0.60 -0.51 4.44 4.82 1shyB1 PRO 472 HB2 -0.00 0.05 0.21 -0.04 2.28 2.50 1shyB1 PRO 472 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 1shyB1 PRO 472 HG2 0.00 0.02 0.04 -0.04 2.03 2.06 1shyB1 PRO 472 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1shyB1 PRO 472 HD2 0.01 0.09 0.01 -0.04 3.68 3.75 1shyB1 PRO 472 HD3 0.00 0.02 0.18 -0.04 3.65 3.82 1shyB1 SER 473 H 0.04 0.28 -0.29 -0.55 8.46 7.94 1shyB1 SER 473 HA 0.04 -0.05 -0.02 -0.75 4.49 3.70 1shyB1 SER 473 HB2 0.05 0.17 0.06 -0.04 3.95 4.19 1shyB1 SER 473 HB3 0.07 -0.01 -0.01 -0.04 3.93 3.94 1shyB1 THR 474 H 0.07 0.08 0.14 -0.55 8.28 8.03 1shyB1 THR 474 HA -0.04 0.21 0.87 -0.75 4.39 4.67 1shyB1 THR 474 HB 0.02 0.10 -0.01 -0.04 4.32 4.39 1shyB1 THR 474 HG23 -0.03 0.01 -0.00 -0.04 1.22 1.16 1shyB1 PRO 475 HA 0.03 -0.01 0.33 -0.51 4.44 4.28 1shyB1 PRO 475 HB2 -0.01 0.04 -0.12 -0.04 2.28 2.15 1shyB1 PRO 475 HB3 -0.05 0.03 -0.16 -0.04 2.02 1.80 1shyB1 PRO 475 HG2 0.04 0.03 -0.02 -0.04 2.03 2.04 1shyB1 PRO 475 HG3 0.09 0.02 -0.02 -0.04 2.03 2.08 1shyB1 PRO 475 HD2 -0.01 0.10 0.12 -0.04 3.68 3.85 1shyB1 PRO 475 HD3 -0.08 0.17 0.26 -0.04 3.65 3.95 1shyB1 HIS 476 H -0.22 0.26 0.32 -0.55 8.41 8.23 1shyB1 HIS 476 HA 0.15 0.18 0.80 -0.75 4.63 5.02 1shyB1 HIS 476 HB2 0.15 0.01 0.15 -0.04 3.26 3.54 1shyB1 HIS 476 HB3 0.25 -0.01 0.13 -0.04 3.20 3.53 1shyB1 HIS 476 HD2 0.18 -0.06 -0.12 -0.04 6.97 6.92 1shyB1 HIS 476 HE1 0.15 -0.04 -0.35 -0.04 7.75 7.46 1shyB1 VAL 477 H -0.25 0.29 0.10 -0.55 8.24 7.83 1shyB1 VAL 477 HA 0.14 0.22 0.66 -0.75 4.13 4.39 1shyB1 VAL 477 HB -0.00 -0.14 0.13 -0.04 2.12 2.07 1shyB1 VAL 477 HG13 0.40 0.02 -0.21 -0.04 0.97 1.13 1shyB1 VAL 477 HG23 0.19 0.02 -0.19 -0.04 0.95 0.93 1shyB1 ASN 478 H 0.24 0.25 -0.02 -0.55 8.53 8.46 1shyB1 ASN 478 HA 0.06 0.16 0.64 -0.75 4.76 4.86 1shyB1 ASN 478 HB2 0.02 0.07 -0.38 -0.04 2.88 2.55 1shyB1 ASN 478 HB3 0.02 0.01 -0.07 -0.04 2.79 2.71 1shyB1 ASN 478 HD21 0.01 -0.03 -0.11 -0.04 7.03 6.85 1shyB1 ASN 478 HD22 0.01 0.03 -0.11 -0.04 7.74 7.63 1shyB1 PHE 479 H -0.01 0.41 0.18 -0.55 8.34 8.37 1shyB1 PHE 479 HA 0.01 0.09 0.49 -0.75 4.62 4.45 1shyB1 PHE 479 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.19 1shyB1 PHE 479 HB3 0.12 0.14 -0.36 -0.04 3.06 2.91 1shyB1 PHE 479 HD2 0.23 0.02 -0.26 -0.04 7.28 7.22 1shyB1 PHE 479 HE2 0.23 -0.00 -0.21 -0.04 7.38 7.36 1shyB1 PHE 479 HZ -0.10 -0.03 -0.18 -0.04 7.32 6.98 1shyB1 LEU 480 H 0.24 0.17 0.10 -0.55 8.37 8.34 1shyB1 LEU 480 HA -0.06 0.14 0.49 -0.75 4.35 4.16 1shyB1 LEU 480 HB2 0.07 -0.07 0.11 -0.04 1.64 1.71 1shyB1 LEU 480 HB3 0.06 -0.00 -0.03 -0.04 1.64 1.63 1shyB1 LEU 480 HG 0.02 -0.06 -0.05 -0.04 1.64 1.50 1shyB1 LEU 480 HD13 0.01 0.10 -0.09 -0.04 0.93 0.90 1shyB1 LEU 480 HD23 -0.01 0.00 -0.23 -0.04 0.89 0.61 1shyB1 LEU 481 H -0.14 0.58 0.27 -0.55 8.37 8.54 1shyB1 LEU 481 HA 0.06 0.06 0.68 -0.75 4.35 4.40 1shyB1 LEU 481 HB2 -0.08 0.23 0.06 -0.04 1.64 1.80 1shyB1 LEU 481 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.55 1shyB1 LEU 481 HG -0.31 -0.06 -0.11 -0.04 1.64 1.12 1shyB1 LEU 481 HD13 -0.16 0.01 -0.12 -0.04 0.93 0.62 1shyB1 LEU 481 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 1shyB1 ASP 482 H -0.01 0.06 0.04 -0.55 8.40 7.95 1shyB1 ASP 482 HA -0.03 -0.05 0.19 -0.75 4.63 3.98 1shyB1 ASP 482 HB2 -0.06 0.06 0.10 -0.04 2.71 2.77 1shyB1 ASP 482 HB3 -0.14 -0.06 -0.03 -0.04 2.70 2.43 1shyB1 SER 483 H -0.02 0.02 0.10 -0.55 8.46 8.00 1shyB1 SER 483 HA 0.03 0.17 0.27 -0.75 4.49 4.21 1shyB1 SER 483 HB2 0.11 -0.00 -0.06 -0.04 3.95 3.96 1shyB1 SER 483 HB3 0.04 0.01 0.12 -0.04 3.93 4.05 1shyB1 HIS 484 H 0.05 -0.12 -0.64 -0.55 8.41 7.15 1shyB1 HIS 484 HA -0.00 0.06 0.63 -0.75 4.63 4.57 1shyB1 HIS 484 HB2 -0.00 -0.03 -0.11 -0.04 3.26 3.07 1shyB1 HIS 484 HB3 0.00 -0.01 0.07 -0.04 3.20 3.21 1shyB1 HIS 484 HD2 0.00 -0.11 0.04 -0.04 6.97 6.86 1shyB1 HIS 484 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 1shyB1 PRO 485 HA 0.02 0.09 0.24 -0.51 4.44 4.28 1shyB1 PRO 485 HB2 0.01 0.03 -0.07 -0.04 2.28 2.20 1shyB1 PRO 485 HB3 0.00 -0.07 0.18 -0.04 2.02 2.09 1shyB1 PRO 485 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.06 1shyB1 PRO 485 HG3 -0.01 0.15 0.21 -0.04 2.03 2.34 1shyB1 PRO 485 HD2 -0.02 -0.02 0.19 -0.04 3.68 3.79 1shyB1 PRO 485 HD3 -0.03 0.12 0.30 -0.04 3.65 4.00 1shyB1 VAL 486 H 0.00 0.20 0.06 -0.55 8.24 7.95 1shyB1 VAL 486 HA 0.02 0.24 0.82 -0.75 4.13 4.45 1shyB1 VAL 486 HB -0.00 -0.19 -0.12 -0.04 2.12 1.77 1shyB1 VAL 486 HG13 0.05 0.06 -0.18 -0.04 0.97 0.85 1shyB1 VAL 486 HG23 0.01 0.06 -0.11 -0.04 0.95 0.86 1shyB1 SER 487 H 0.03 0.53 0.26 -0.55 8.46 8.73 1shyB1 SER 487 HA 0.02 0.15 0.53 -0.75 4.49 4.44 1shyB1 SER 487 HB2 0.04 -0.02 0.02 -0.04 3.95 3.95 1shyB1 SER 487 HB3 0.04 0.06 0.17 -0.04 3.93 4.16 1shyB1 PRO 488 HA 0.01 -0.03 0.57 -0.51 4.44 4.47 1shyB1 PRO 488 HB2 0.01 -0.04 0.20 -0.04 2.28 2.41 1shyB1 PRO 488 HB3 -0.00 0.26 0.33 -0.04 2.02 2.56 1shyB1 PRO 488 HG2 0.04 -0.02 0.19 -0.04 2.03 2.20 1shyB1 PRO 488 HG3 0.02 0.09 0.22 -0.04 2.03 2.32 1shyB1 PRO 488 HD2 0.03 0.03 0.30 -0.04 3.68 4.00 1shyB1 PRO 488 HD3 0.02 0.22 0.31 -0.04 3.65 4.15 1shyB1 GLU 489 H 0.05 0.10 -0.11 -0.55 8.60 8.09 1shyB1 GLU 489 HA 0.07 0.05 0.71 -0.75 4.29 4.37 1shyB1 GLU 489 HB2 0.06 -0.01 0.15 -0.04 2.09 2.25 1shyB1 GLU 489 HB3 0.07 -0.10 0.11 -0.04 1.99 2.02 1shyB1 GLU 489 HG2 0.06 0.01 0.19 -0.04 2.34 2.56 1shyB1 GLU 489 HG3 0.07 0.13 0.25 -0.04 2.34 2.75 1shyB1 VAL 490 H 0.08 0.23 0.36 -0.55 8.24 8.36 1shyB1 VAL 490 HA 0.05 0.19 0.96 -0.75 4.13 4.59 1shyB1 VAL 490 HB 0.01 -0.05 0.00 -0.04 2.12 2.05 1shyB1 VAL 490 HG13 0.03 0.03 -0.39 -0.04 0.97 0.60 1shyB1 VAL 490 HG23 0.04 0.01 -0.02 -0.04 0.95 0.94 1shyB1 ILE 491 H 0.03 0.47 0.30 -0.55 8.25 8.51 1shyB1 ILE 491 HA 0.06 0.19 1.00 -0.75 4.18 4.67 1shyB1 ILE 491 HB 0.06 -0.06 0.08 -0.04 1.89 1.93 1shyB1 ILE 491 HG12 0.08 0.20 -0.00 -0.04 1.49 1.73 1shyB1 ILE 491 HG13 0.08 -0.00 -0.30 -0.04 1.21 0.95 1shyB1 ILE 491 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.69 1shyB1 ILE 491 HD13 0.10 0.03 -0.11 -0.04 0.88 0.85 1shyB1 VAL 492 H -0.01 0.24 0.23 -0.55 8.24 8.14 1shyB1 VAL 492 HA -0.27 0.33 1.11 -0.75 4.13 4.54 1shyB1 VAL 492 HB -0.14 -0.02 0.17 -0.04 2.12 2.09 1shyB1 VAL 492 HG13 -0.48 -0.00 -0.17 -0.04 0.97 0.28 1shyB1 VAL 492 HG23 -0.29 -0.00 -0.11 -0.04 0.95 0.50 1shyB1 GLU 493 H -0.62 0.61 0.26 -0.55 8.60 8.30 1shyB1 GLU 493 HA -0.28 0.15 0.95 -0.75 4.29 4.35 1shyB1 GLU 493 HB2 -0.40 -0.03 -0.16 -0.04 2.09 1.46 1shyB1 GLU 493 HB3 -0.58 -0.03 0.03 -0.04 1.99 1.36 1shyB1 GLU 493 HG2 -0.08 -0.02 0.19 -0.04 2.34 2.39 1shyB1 GLU 493 HG3 -0.06 -0.00 0.06 -0.04 2.34 2.29 1shyB1 HIS 494 H -0.08 0.12 0.17 -0.55 8.41 8.07 1shyB1 HIS 494 HA -0.10 0.27 0.73 -0.75 4.63 4.78 1shyB1 HIS 494 HB2 -0.02 -0.06 0.05 -0.04 3.26 3.20 1shyB1 HIS 494 HB3 -0.02 0.05 0.12 -0.04 3.20 3.31 1shyB1 HIS 494 HD2 0.00 -0.00 0.07 -0.04 6.97 7.00 1shyB1 HIS 494 HE1 0.08 -0.01 0.03 -0.04 7.75 7.81 1shyB1 THR 495 H 0.07 0.50 0.10 -0.55 8.28 8.41 1shyB1 THR 495 HA 0.05 0.12 0.62 -0.75 4.39 4.42 1shyB1 THR 495 HB 0.03 0.04 -0.00 -0.04 4.32 4.35 1shyB1 THR 495 HG23 0.06 0.03 -0.06 -0.04 1.22 1.21 1shyB1 LEU 496 H 0.03 0.13 0.11 -0.55 8.37 8.09 1shyB1 LEU 496 HA 0.02 -0.02 0.32 -0.75 4.35 3.92 1shyB1 LEU 496 HB2 0.02 0.01 0.17 -0.04 1.64 1.79 1shyB1 LEU 496 HB3 0.01 0.06 0.01 -0.04 1.64 1.68 1shyB1 LEU 496 HG 0.01 -0.06 0.10 -0.04 1.64 1.65 1shyB1 LEU 496 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1shyB1 LEU 496 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 1shyB1 ASN 497 H 0.01 0.10 0.21 -0.55 8.53 8.31 1shyB1 ASN 497 HA 0.01 0.01 0.36 -0.75 4.76 4.39 1shyB1 ASN 497 HB2 0.00 0.30 0.08 -0.04 2.88 3.23 1shyB1 ASN 497 HB3 0.00 0.00 0.24 -0.04 2.79 2.99 1shyB1 ASN 497 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 1shyB1 ASN 497 HD22 -0.01 0.02 0.05 -0.04 7.74 7.75 1shyB1 GLN 498 H 0.03 0.17 0.00 -0.55 8.47 8.13 1shyB1 GLN 498 HA 0.07 0.03 0.36 -0.75 4.36 4.06 1shyB1 GLN 498 HB2 0.04 -0.12 -0.37 -0.04 2.15 1.65 1shyB1 GLN 498 HB3 0.07 0.09 0.20 -0.04 2.02 2.34 1shyB1 GLN 498 HG2 0.12 0.16 0.22 -0.04 2.40 2.86 1shyB1 GLN 498 HG3 0.06 -0.01 0.11 -0.04 2.39 2.50 1shyB1 GLN 498 HE21 0.02 -0.01 0.01 -0.04 6.97 6.94 1shyB1 GLN 498 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1shyB1 ASN 499 H 0.04 0.16 -0.26 -0.55 8.53 7.93 1shyB1 ASN 499 HA 0.03 0.27 0.79 -0.75 4.76 5.09 1shyB1 ASN 499 HB2 0.01 -0.18 0.27 -0.04 2.88 2.93 1shyB1 ASN 499 HB3 0.03 0.05 0.09 -0.04 2.79 2.92 1shyB1 ASN 499 HD21 0.01 0.04 -0.05 -0.04 7.03 7.00 1shyB1 ASN 499 HD22 0.02 -0.10 0.02 -0.04 7.74 7.65 1shyB1 GLY 500 H 0.00 0.16 0.21 -0.55 8.43 8.25 1shyB1 GLY 500 HA2 0.02 0.03 0.35 -0.51 4.01 3.91 1shyB1 GLY 500 HA3 -0.15 0.29 0.90 -0.51 4.01 4.54 1shyB1 TYR 501 H -0.49 0.51 0.29 -0.55 8.29 8.05 1shyB1 TYR 501 HA -0.14 0.02 0.87 -0.75 4.56 4.54 1shyB1 TYR 501 HB2 -0.09 0.16 -0.31 -0.04 3.06 2.78 1shyB1 TYR 501 HB3 -0.08 -0.03 -0.34 -0.04 2.98 2.49 1shyB1 TYR 501 HD2 -0.06 -0.00 -0.42 -0.04 7.15 6.62 1shyB1 TYR 501 HE2 -0.03 -0.03 -0.16 -0.04 6.85 6.58 1shyB1 THR 502 H 0.02 0.82 0.22 -0.55 8.28 8.80 1shyB1 THR 502 HA -0.10 0.36 1.14 -0.75 4.39 5.03 1shyB1 THR 502 HB -0.01 -0.05 -0.05 -0.04 4.32 4.17 1shyB1 THR 502 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1shyB1 LEU 503 H 0.05 0.49 0.28 -0.55 8.37 8.64 1shyB1 LEU 503 HA 0.06 0.33 0.94 -0.75 4.35 4.92 1shyB1 LEU 503 HB2 0.09 -0.08 0.09 -0.04 1.64 1.70 1shyB1 LEU 503 HB3 0.08 -0.01 -0.10 -0.04 1.64 1.56 1shyB1 LEU 503 HG 0.38 -0.02 -0.30 -0.04 1.64 1.66 1shyB1 LEU 503 HD13 0.20 -0.02 -0.17 -0.04 0.93 0.90 1shyB1 LEU 503 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 1shyB1 VAL 504 H -0.00 0.44 0.24 -0.55 8.24 8.37 1shyB1 VAL 504 HA 0.02 0.21 0.98 -0.75 4.13 4.59 1shyB1 VAL 504 HB -0.12 -0.05 0.07 -0.04 2.12 1.97 1shyB1 VAL 504 HG13 0.02 0.04 -0.19 -0.04 0.97 0.79 1shyB1 VAL 504 HG23 -0.07 0.02 -0.44 -0.04 0.95 0.42 1shyB1 ILE 505 H 0.04 0.32 0.18 -0.55 8.25 8.24 1shyB1 ILE 505 HA 0.04 0.20 0.63 -0.75 4.18 4.30 1shyB1 ILE 505 HB 0.05 0.09 0.12 -0.04 1.89 2.11 1shyB1 ILE 505 HG12 0.09 -0.05 -0.21 -0.04 1.49 1.28 1shyB1 ILE 505 HG13 0.07 -0.15 -0.21 -0.04 1.21 0.88 1shyB1 ILE 505 HG23 0.07 0.01 -0.27 -0.04 0.93 0.70 1shyB1 ILE 505 HD13 0.07 0.06 -0.16 -0.04 0.88 0.82 1shyB1 THR 506 H 0.03 0.50 0.23 -0.55 8.28 8.49 1shyB1 THR 506 HA 0.05 0.37 0.88 -0.75 4.39 4.93 1shyB1 THR 506 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 1shyB1 THR 506 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 1shyB1 GLY 507 H 0.10 0.38 0.02 -0.55 8.43 8.38 1shyB1 GLY 507 HA2 0.16 0.05 0.35 -0.51 4.01 4.06 1shyB1 GLY 507 HA3 0.27 -0.02 0.50 -0.51 4.01 4.25 1shyB1 LYS 508 H 0.03 0.18 0.25 -0.55 8.42 8.32 1shyB1 LYS 508 HA 0.07 0.07 0.74 -0.75 4.32 4.45 1shyB1 LYS 508 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 1shyB1 LYS 508 HB3 0.07 -0.09 -0.36 -0.04 1.79 1.37 1shyB1 LYS 508 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.39 1shyB1 LYS 508 HG3 -0.04 0.18 -0.04 -0.04 1.46 1.51 1shyB1 LYS 508 HD2 0.09 -0.06 -0.23 -0.04 1.69 1.45 1shyB1 LYS 508 HD3 0.07 -0.00 -0.10 -0.04 1.68 1.61 1shyB1 LYS 508 HE2 0.02 0.02 -0.58 -0.04 2.99 2.41 1shyB1 LYS 508 HE3 0.06 -0.06 -0.21 -0.04 2.99 2.74 1shyB1 LYS 509 H 0.01 0.52 0.03 -0.55 8.42 8.43 1shyB1 LYS 509 HA -0.08 0.26 1.07 -0.75 4.32 4.81 1shyB1 LYS 509 HB2 -0.05 0.01 0.12 -0.04 1.87 1.92 1shyB1 LYS 509 HB3 -0.07 0.04 -0.08 -0.04 1.79 1.64 1shyB1 LYS 509 HG2 -0.16 -0.01 -0.09 -0.04 1.46 1.16 1shyB1 LYS 509 HG3 -0.12 -0.07 -0.53 -0.04 1.46 0.70 1shyB1 LYS 509 HD2 -0.11 0.00 -0.02 -0.04 1.69 1.53 1shyB1 LYS 509 HD3 -0.10 -0.00 -0.06 -0.04 1.68 1.48 1shyB1 LYS 509 HE2 -0.13 -0.00 -0.04 -0.04 2.99 2.77 1shyB1 LYS 509 HE3 -0.14 0.04 -0.07 -0.04 2.99 2.78 1shyB1 ILE 510 H 0.08 0.59 0.26 -0.55 8.25 8.63 1shyB1 ILE 510 HA 0.04 0.30 0.91 -0.75 4.18 4.68 1shyB1 ILE 510 HB 0.12 -0.02 -0.18 -0.04 1.89 1.78 1shyB1 ILE 510 HG12 0.06 -0.03 -0.27 -0.04 1.49 1.21 1shyB1 ILE 510 HG13 0.05 -0.03 -0.18 -0.04 1.21 1.01 1shyB1 ILE 510 HG23 0.21 -0.01 -0.04 -0.04 0.93 1.05 1shyB1 ILE 510 HD13 0.08 -0.01 -0.27 -0.04 0.88 0.64 1shyB1 THR 511 H -0.00 0.36 0.24 -0.55 8.28 8.33 1shyB1 THR 511 HA -0.01 0.36 0.89 -0.75 4.39 4.88 1shyB1 THR 511 HB -0.09 -0.06 -0.03 -0.04 4.32 4.10 1shyB1 THR 511 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.02 1shyB1 LYS 512 H -0.05 0.40 0.12 -0.55 8.42 8.33 1shyB1 LYS 512 HA -0.03 0.26 0.84 -0.75 4.32 4.64 1shyB1 LYS 512 HB2 -0.13 -0.02 -0.05 -0.04 1.87 1.63 1shyB1 LYS 512 HB3 -0.14 -0.02 0.22 -0.04 1.79 1.81 1shyB1 LYS 512 HG2 -0.30 -0.04 -0.18 -0.04 1.46 0.90 1shyB1 LYS 512 HG3 -0.43 -0.02 -0.16 -0.04 1.46 0.80 1shyB1 LYS 512 HD2 -0.35 0.03 -0.09 -0.04 1.69 1.24 1shyB1 LYS 512 HD3 -0.32 -0.03 0.00 -0.04 1.68 1.30 1shyB1 LYS 512 HE2 -1.53 -0.10 -0.12 -0.04 2.99 1.20 1shyB1 LYS 512 HE3 -1.34 -0.01 -0.09 -0.04 2.99 1.51 1shyB1 ILE 513 H -0.09 0.37 0.02 -0.55 8.25 8.00 1shyB1 ILE 513 HA -0.09 0.09 0.52 -0.75 4.18 3.95 1shyB1 ILE 513 HB -0.25 -0.03 0.05 -0.04 1.89 1.62 1shyB1 ILE 513 HG12 -0.19 -0.01 -0.15 -0.04 1.49 1.10 1shyB1 ILE 513 HG13 -0.22 -0.02 -0.19 -0.04 1.21 0.74 1shyB1 ILE 513 HG23 -0.12 0.04 -0.17 -0.04 0.93 0.63 1shyB1 ILE 513 HD13 -1.13 0.00 -0.14 -0.04 0.88 -0.43 1shyB1 PRO 514 HA 0.02 0.15 0.67 -0.51 4.44 4.77 1shyB1 PRO 514 HB2 -0.01 -0.29 0.04 -0.04 2.28 1.98 1shyB1 PRO 514 HB3 -0.02 0.09 0.19 -0.04 2.02 2.25 1shyB1 PRO 514 HG2 -0.04 -0.05 0.10 -0.04 2.03 2.00 1shyB1 PRO 514 HG3 -0.06 0.07 0.12 -0.04 2.03 2.12 1shyB1 PRO 514 HD2 -0.08 0.06 0.31 -0.04 3.68 3.93 1shyB1 PRO 514 HD3 -0.06 0.29 0.31 -0.04 3.65 4.15 1shyB1 LEU 515 H -0.09 0.56 0.23 -0.55 8.37 8.52 1shyB1 LEU 515 HA -0.19 0.12 0.30 -0.75 4.35 3.83 1shyB1 LEU 515 HB2 -0.29 -0.04 -0.12 -0.04 1.64 1.14 1shyB1 LEU 515 HB3 -1.16 0.03 -0.11 -0.04 1.64 0.36 1shyB1 LEU 515 HG -0.34 -0.06 -0.50 -0.04 1.64 0.70 1shyB1 LEU 515 HD13 -0.48 -0.00 -0.39 -0.04 0.93 0.01 1shyB1 LEU 515 HD23 -0.91 0.01 -0.24 -0.04 0.89 -0.29 1shyB1 ASN 516 H 0.02 -0.06 -0.32 -0.55 8.53 7.62 1shyB1 ASN 516 HA 0.20 0.34 0.90 -0.75 4.76 5.44 1shyB1 ASN 516 HB2 0.05 -0.10 0.06 -0.04 2.88 2.85 1shyB1 ASN 516 HB3 0.08 0.05 -0.10 -0.04 2.79 2.78 1shyB1 ASN 516 HD21 0.16 0.29 0.10 -0.04 7.03 7.53 1shyB1 ASN 516 HD22 0.06 -0.19 0.09 -0.04 7.74 7.66 1shyB1 GLY 517 H 0.04 0.07 0.11 -0.55 8.43 8.10 1shyB1 GLY 517 HA2 0.07 0.10 0.28 -0.51 4.01 3.95 1shyB1 GLY 517 HA3 0.03 0.04 0.37 -0.51 4.01 3.94 1shyB1 LEU 518 H 0.06 0.10 -0.61 -0.55 8.37 7.38 1shyB1 LEU 518 HA -0.08 0.03 0.06 -0.75 4.35 3.60 1shyB1 LEU 518 HB2 -0.03 0.04 -0.02 -0.04 1.64 1.58 1shyB1 LEU 518 HB3 0.03 0.06 -0.07 -0.04 1.64 1.62 1shyB1 LEU 518 HG -0.65 -0.04 -0.00 -0.04 1.64 0.90 1shyB1 LEU 518 HD13 -0.38 0.00 -0.02 -0.04 0.93 0.49 1shyB1 LEU 518 HD23 -0.29 0.01 -0.13 -0.04 0.89 0.44 1shyB1 GLY 519 H 0.17 0.23 -0.15 -0.55 8.43 8.14 1shyB1 GLY 519 HA2 0.27 0.12 0.28 -0.51 4.01 4.16 1shyB1 GLY 519 HA3 0.29 0.03 0.29 -0.51 4.01 4.11 1shyB1 CYS 520 H 0.13 0.18 -0.85 -0.55 8.50 7.41 1shyB1 CYS 520 HA 0.34 0.16 0.86 -0.75 4.58 5.19 1shyB1 CYS 520 HB2 0.12 0.16 0.06 -0.04 2.97 3.26 1shyB1 CYS 520 HB3 0.15 -0.10 -0.25 -0.04 2.97 2.73 1shyB1 ARG 521 H 0.11 0.40 0.22 -0.55 8.46 8.64 1shyB1 ARG 521 HA 0.10 0.15 0.28 -0.75 4.34 4.12 1shyB1 ARG 521 HB2 0.06 0.07 0.19 -0.04 1.90 2.19 1shyB1 ARG 521 HB3 0.14 -0.01 0.11 -0.04 1.80 2.00 1shyB1 ARG 521 HG2 0.03 0.04 0.11 -0.04 1.67 1.81 1shyB1 ARG 521 HG3 0.02 -0.01 0.07 -0.04 1.67 1.72 1shyB1 ARG 521 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.15 1shyB1 ARG 521 HD3 -0.12 -0.06 0.02 -0.04 3.22 3.02 1shyB1 HIS 522 H 0.12 0.10 -0.43 -0.55 8.41 7.66 1shyB1 HIS 522 HA 0.00 0.18 0.57 -0.75 4.63 4.63 1shyB1 HIS 522 HB2 -0.15 0.01 0.10 -0.04 3.26 3.18 1shyB1 HIS 522 HB3 0.07 -0.02 -0.01 -0.04 3.20 3.20 1shyB1 HIS 522 HD2 -0.39 -0.07 -0.08 -0.04 6.97 6.39 1shyB1 HIS 522 HE1 -0.13 0.13 -0.00 -0.04 7.75 7.71 1shyB1 PHE 523 H -0.03 0.51 -0.28 -0.55 8.34 7.99 1shyB1 PHE 523 HA -0.07 0.07 0.83 -0.75 4.62 4.70 1shyB1 PHE 523 HB2 0.00 0.11 0.11 -0.04 3.15 3.33 1shyB1 PHE 523 HB3 -0.01 -0.14 -0.10 -0.04 3.06 2.77 1shyB1 PHE 523 HD2 -0.13 0.01 -0.03 -0.04 7.28 7.09 1shyB1 PHE 523 HE2 -0.05 0.11 0.02 -0.04 7.38 7.42 1shyB1 PHE 523 HZ 0.03 -0.01 0.01 -0.04 7.32 7.31 1shyB1 GLN 524 H 0.13 0.16 0.11 -0.55 8.47 8.32 1shyB1 GLN 524 HA 0.17 0.20 0.28 -0.75 4.36 4.25 1shyB1 GLN 524 HB2 0.06 0.07 0.09 -0.04 2.15 2.33 1shyB1 GLN 524 HB3 0.06 -0.06 0.05 -0.04 2.02 2.03 1shyB1 GLN 524 HG2 0.04 -0.01 0.03 -0.04 2.40 2.42 1shyB1 GLN 524 HG3 0.06 -0.04 0.09 -0.04 2.39 2.46 1shyB1 GLN 524 HE21 0.05 0.11 -0.12 -0.04 6.97 6.96 1shyB1 GLN 524 HE22 0.04 0.05 -0.19 -0.04 7.69 7.56 1shyB1 SER 525 H 0.16 0.17 -0.52 -0.55 8.46 7.73 1shyB1 SER 525 HA -0.16 0.17 0.63 -0.75 4.49 4.38 1shyB1 SER 525 HB2 -0.18 -0.02 0.01 -0.04 3.95 3.72 1shyB1 SER 525 HB3 -0.04 0.16 -0.40 -0.04 3.93 3.60 1shyB1 CYS 526 H -1.30 0.22 0.04 -0.55 8.50 6.91 1shyB1 CYS 526 HA -2.09 0.11 0.15 -0.75 4.58 1.99 1shyB1 CYS 526 HB2 -2.18 0.10 0.06 -0.04 2.97 0.91 1shyB1 CYS 526 HB3 -0.83 -0.08 0.11 -0.04 2.97 2.13 1shyB1 SER 527 H -0.44 0.10 -0.10 -0.55 8.46 7.48 1shyB1 SER 527 HA -0.25 0.07 0.26 -0.75 4.49 3.82 1shyB1 SER 527 HB2 -0.18 0.03 0.02 -0.04 3.95 3.78 1shyB1 SER 527 HB3 -0.19 -0.06 0.00 -0.04 3.93 3.63 1shyB1 GLN 528 H -0.19 0.04 -0.36 -0.55 8.47 7.42 1shyB1 GLN 528 HA -0.08 0.05 0.24 -0.75 4.36 3.82 1shyB1 GLN 528 HB2 -0.01 -0.07 0.04 -0.04 2.15 2.08 1shyB1 GLN 528 HB3 0.25 0.03 -0.07 -0.04 2.02 2.19 1shyB1 GLN 528 HG2 0.20 0.07 -0.01 -0.04 2.40 2.62 1shyB1 GLN 528 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.36 1shyB1 GLN 528 HE21 0.00 0.01 -0.04 -0.04 6.97 6.91 1shyB1 GLN 528 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.59 1shyB1 CYS 529 H -0.24 0.48 -0.29 -0.55 8.50 7.91 1shyB1 CYS 529 HA -0.78 0.04 0.33 -0.75 4.58 3.42 1shyB1 CYS 529 HB2 0.17 -0.02 -0.09 -0.04 2.97 2.98 1shyB1 CYS 529 HB3 -0.08 0.14 0.02 -0.04 2.97 3.02 1shyB1 LEU 530 H -0.27 0.53 -0.11 -0.55 8.37 7.97 1shyB1 LEU 530 HA -0.23 0.05 0.39 -0.75 4.35 3.81 1shyB1 LEU 530 HB2 -0.19 0.09 -0.08 -0.04 1.64 1.42 1shyB1 LEU 530 HB3 -0.17 0.03 -0.09 -0.04 1.64 1.38 1shyB1 LEU 530 HG -0.25 0.05 -0.28 -0.04 1.64 1.13 1shyB1 LEU 530 HD13 -0.16 -0.02 -0.47 -0.04 0.93 0.25 1shyB1 LEU 530 HD23 -0.20 -0.06 -0.29 -0.04 0.89 0.30 1shyB1 SER 531 H -0.31 0.29 -0.91 -0.55 8.46 6.98 1shyB1 SER 531 HA -0.13 0.11 0.65 -0.75 4.49 4.36 1shyB1 SER 531 HB2 -0.15 0.09 0.05 -0.04 3.95 3.89 1shyB1 SER 531 HB3 -0.09 -0.07 0.04 -0.04 3.93 3.78 1shyB1 ALA 532 H -0.42 0.28 -0.22 -0.55 8.40 7.49 1shyB1 ALA 532 HA -0.15 0.03 0.36 -0.75 4.34 3.82 1shyB1 ALA 532 HB3 -0.54 -0.00 0.07 -0.04 1.41 0.91 1shyB1 PRO 533 HA -0.02 0.11 0.51 -0.51 4.44 4.54 1shyB1 PRO 533 HB2 -0.35 -0.14 0.03 -0.04 2.28 1.77 1shyB1 PRO 533 HB3 0.08 0.05 0.14 -0.04 2.02 2.25 1shyB1 PRO 533 HG2 -0.19 -0.01 0.14 -0.04 2.03 1.93 1shyB1 PRO 533 HG3 0.07 0.09 0.12 -0.04 2.03 2.27 1shyB1 PRO 533 HD2 0.11 0.12 0.25 -0.04 3.68 4.12 1shyB1 PRO 533 HD3 0.09 0.15 0.18 -0.04 3.65 4.04 1shyB1 PRO 534 HA -0.06 0.15 0.27 -0.51 4.44 4.29 1shyB1 PRO 534 HB2 0.04 -0.01 0.01 -0.04 2.28 2.28 1shyB1 PRO 534 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 1shyB1 PRO 534 HG2 0.10 -0.08 0.13 -0.04 2.03 2.14 1shyB1 PRO 534 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 1shyB1 PRO 534 HD2 0.06 0.05 0.24 -0.04 3.68 3.98 1shyB1 PRO 534 HD3 -0.00 0.28 0.24 -0.04 3.65 4.12 1shyB1 PHE 535 H 0.17 0.10 -0.13 -0.55 8.34 7.93 1shyB1 PHE 535 HA 0.00 0.04 0.32 -0.75 4.62 4.23 1shyB1 PHE 535 HB2 -0.03 -0.02 0.05 -0.04 3.15 3.11 1shyB1 PHE 535 HB3 -0.02 -0.03 0.08 -0.04 3.06 3.06 1shyB1 PHE 535 HD2 -0.07 -0.01 -0.18 -0.04 7.28 6.98 1shyB1 PHE 535 HE2 -0.40 0.03 -0.06 -0.04 7.38 6.91 1shyB1 PHE 535 HZ -0.25 0.02 -0.02 -0.04 7.32 7.03 1shyB1 VAL 536 H -0.92 0.29 -0.34 -0.55 8.24 6.73 1shyB1 VAL 536 HA -0.26 0.01 0.33 -0.75 4.13 3.45 1shyB1 VAL 536 HB -0.29 0.15 -0.04 -0.04 2.12 1.90 1shyB1 VAL 536 HG13 -0.00 0.03 -0.20 -0.04 0.97 0.75 1shyB1 VAL 536 HG23 -0.92 -0.02 0.01 -0.04 0.95 -0.02 1shyB1 GLN 537 H -0.09 0.45 -0.37 -0.55 8.47 7.91 1shyB1 GLN 537 HA 0.06 0.09 0.30 -0.75 4.36 4.06 1shyB1 GLN 537 HB2 0.10 0.03 -0.03 -0.04 2.15 2.22 1shyB1 GLN 537 HB3 0.18 -0.12 0.11 -0.04 2.02 2.15 1shyB1 GLN 537 HG2 0.08 -0.00 0.00 -0.04 2.40 2.44 1shyB1 GLN 537 HG3 0.07 0.34 -0.23 -0.04 2.39 2.53 1shyB1 GLN 537 HE21 0.07 -0.11 -0.02 -0.04 6.97 6.87 1shyB1 GLN 537 HE22 0.09 0.15 -0.06 -0.04 7.69 7.83 1shyB1 CYS 538 H -0.02 0.11 -0.18 -0.55 8.50 7.86 1shyB1 CYS 538 HA 0.19 0.03 0.41 -0.75 4.58 4.46 1shyB1 CYS 538 HB2 -0.12 0.10 -0.10 -0.04 2.97 2.81 1shyB1 CYS 538 HB3 0.02 -0.06 -0.05 -0.04 2.97 2.85 1shyB1 GLY 539 H 0.11 0.53 0.21 -0.55 8.43 8.72 1shyB1 GLY 539 HA2 -0.63 0.18 0.54 -0.51 4.01 3.59 1shyB1 GLY 539 HA3 -1.98 -0.01 0.39 -0.51 4.01 1.90 1shyB1 TRP 540 H -0.38 0.21 0.23 -0.55 7.97 7.47 1shyB1 TRP 540 HA -0.14 0.33 1.09 -0.75 4.62 5.14 1shyB1 TRP 540 HB2 -0.20 0.04 -0.06 -0.04 3.23 2.97 1shyB1 TRP 540 HB3 -0.18 -0.08 0.15 -0.04 3.23 3.08 1shyB1 TRP 540 HD1 -0.06 -0.08 -0.10 -0.04 7.22 6.94 1shyB1 TRP 540 HE1 -0.10 0.27 -0.15 -0.04 10.20 10.17 1shyB1 TRP 540 HE3 -0.09 0.03 -0.27 -0.04 7.59 7.22 1shyB1 TRP 540 HZ2 -0.07 0.07 -0.15 -0.04 7.44 7.26 1shyB1 TRP 540 HZ3 0.00 0.16 -0.49 -0.04 7.13 6.76 1shyB1 TRP 540 HH2 -0.02 0.17 -0.36 -0.04 7.19 6.94 1shyB1 CYS 541 H -0.49 0.63 0.16 -0.55 8.50 8.25 1shyB1 CYS 541 HA -0.01 0.18 0.71 -0.75 4.58 4.70 1shyB1 CYS 541 HB2 0.11 0.09 -0.06 -0.04 2.97 3.07 1shyB1 CYS 541 HB3 -0.14 -0.08 0.19 -0.04 2.97 2.90 1shyB1 HIS 542 H -0.09 0.27 -0.18 -0.55 8.41 7.86 1shyB1 HIS 542 HA 0.04 0.01 0.35 -0.75 4.63 4.27 1shyB1 HIS 542 HB2 -0.03 -0.05 -0.09 -0.04 3.26 3.05 1shyB1 HIS 542 HB3 -0.12 0.10 -0.01 -0.04 3.20 3.14 1shyB1 HIS 542 HD2 0.05 -0.02 0.01 -0.04 6.97 6.96 1shyB1 HIS 542 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1shyB1 ASP 543 H -0.31 0.52 0.45 -0.55 8.40 8.52 1shyB1 ASP 543 HA -0.09 0.16 0.89 -0.75 4.63 4.84 1shyB1 ASP 543 HB2 -0.05 0.02 0.08 -0.04 2.71 2.72 1shyB1 ASP 543 HB3 -0.13 -0.01 0.00 -0.04 2.70 2.52 1shyB1 LYS 544 H -0.66 0.27 0.12 -0.55 8.42 7.59 1shyB1 LYS 544 HA -0.39 0.28 0.90 -0.75 4.32 4.35 1shyB1 LYS 544 HB2 -0.14 0.08 0.10 -0.04 1.87 1.86 1shyB1 LYS 544 HB3 -0.16 0.00 -0.01 -0.04 1.79 1.58 1shyB1 LYS 544 HG2 -0.28 0.02 0.16 -0.04 1.46 1.32 1shyB1 LYS 544 HG3 -0.13 0.05 -0.11 -0.04 1.46 1.23 1shyB1 LYS 544 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.57 1shyB1 LYS 544 HD3 -0.09 -0.05 0.08 -0.04 1.68 1.58 1shyB1 LYS 544 HE2 -0.05 0.06 0.04 -0.04 2.99 3.00 1shyB1 LYS 544 HE3 -0.05 0.05 0.02 -0.04 2.99 2.97 1shyB1 CYS 545 H -0.08 0.29 0.15 -0.55 8.50 8.30 1shyB1 CYS 545 HA -0.03 0.21 1.07 -0.75 4.58 5.08 1shyB1 CYS 545 HB2 0.54 -0.08 -0.10 -0.04 2.97 3.28 1shyB1 CYS 545 HB3 0.24 0.17 0.14 -0.04 2.97 3.49 1shyB1 VAL 546 H 0.11 0.63 0.33 -0.55 8.24 8.76 1shyB1 VAL 546 HA 0.13 0.09 0.54 -0.75 4.13 4.13 1shyB1 VAL 546 HB 0.05 0.15 -0.18 -0.04 2.12 2.10 1shyB1 VAL 546 HG13 0.10 0.00 -0.35 -0.04 0.97 0.68 1shyB1 VAL 546 HG23 0.07 0.08 0.05 -0.04 0.95 1.11 1shyB1 ARG 547 H 0.15 0.10 0.14 -0.55 8.46 8.30 1shyB1 ARG 547 HA 0.57 0.25 0.80 -0.75 4.34 5.20 1shyB1 ARG 547 HB2 0.14 0.17 0.21 -0.04 1.90 2.38 1shyB1 ARG 547 HB3 0.14 0.10 0.10 -0.04 1.80 2.09 1shyB1 ARG 547 HG2 0.01 -0.19 -0.16 -0.04 1.67 1.28 1shyB1 ARG 547 HG3 -0.01 -0.05 -0.07 -0.04 1.67 1.50 1shyB1 ARG 547 HD2 0.05 0.03 -0.08 -0.04 3.22 3.18 1shyB1 ARG 547 HD3 0.08 0.16 -0.07 -0.04 3.22 3.34 1shyB1 SER 548 H -0.46 0.21 0.10 -0.55 8.46 7.76 1shyB1 SER 548 HA -1.45 0.11 -0.04 -0.75 4.49 2.36 1shyB1 SER 548 HB2 -0.83 0.07 -0.05 -0.04 3.95 3.09 1shyB1 SER 548 HB3 -2.49 0.04 0.02 -0.04 3.93 1.45 1shyB1 GLU 549 H -0.25 0.06 -0.04 -0.55 8.60 7.82 1shyB1 GLU 549 HA -0.16 0.08 0.35 -0.75 4.29 3.81 1shyB1 GLU 549 HB2 -0.07 0.02 -0.01 -0.04 2.09 1.99 1shyB1 GLU 549 HB3 -0.10 -0.00 0.09 -0.04 1.99 1.94 1shyB1 GLU 549 HG2 -0.08 -0.09 -0.09 -0.04 2.34 2.04 1shyB1 GLU 549 HG3 -0.04 0.00 -0.06 -0.04 2.34 2.20 1shyB1 GLU 550 H -0.09 0.30 -0.44 -0.55 8.60 7.82 1shyB1 GLU 550 HA -0.04 0.08 0.48 -0.75 4.29 4.05 1shyB1 GLU 550 HB2 -0.02 -0.12 0.04 -0.04 2.09 1.95 1shyB1 GLU 550 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1shyB1 GLU 550 HG2 -0.02 0.02 0.15 -0.04 2.34 2.45 1shyB1 GLU 550 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 1shyB1 CYS 551 H -0.12 0.62 -0.46 -0.55 8.50 7.99 1shyB1 CYS 551 HA -0.00 0.02 0.97 -0.75 4.58 4.81 1shyB1 CYS 551 HB2 0.16 -0.07 -0.23 -0.04 2.97 2.79 1shyB1 CYS 551 HB3 -0.15 0.17 -0.01 -0.04 2.97 2.94 1shyB1 LEU 552 H -0.02 0.07 0.10 -0.55 8.37 7.97 1shyB1 LEU 552 HA -0.04 0.06 0.29 -0.75 4.35 3.91 1shyB1 LEU 552 HB2 -0.03 -0.04 0.20 -0.04 1.64 1.73 1shyB1 LEU 552 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.62 1shyB1 LEU 552 HG -0.03 0.00 0.02 -0.04 1.64 1.59 1shyB1 LEU 552 HD13 -0.03 0.02 0.01 -0.04 0.93 0.88 1shyB1 LEU 552 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1shyB1 SER 553 H -0.02 -0.02 0.03 -0.55 8.46 7.91 1shyB1 SER 553 HA -0.02 0.10 0.32 -0.75 4.49 4.14 1shyB1 SER 553 HB2 -0.03 -0.14 0.18 -0.04 3.95 3.92 1shyB1 SER 553 HB3 -0.05 0.02 0.10 -0.04 3.93 3.96 1shyB1 GLY 554 H -0.00 0.05 0.14 -0.55 8.43 8.07 1shyB1 GLY 554 HA2 0.01 0.18 0.41 -0.51 4.01 4.10 1shyB1 GLY 554 HA3 0.02 -0.04 0.33 -0.51 4.01 3.80 1shyB1 THR 555 H 0.06 -0.07 -0.29 -0.55 8.28 7.42 1shyB1 THR 555 HA 0.12 0.18 0.79 -0.75 4.39 4.73 1shyB1 THR 555 HB 0.08 -0.01 0.03 -0.04 4.32 4.37 1shyB1 THR 555 HG23 0.09 -0.03 -0.07 -0.04 1.22 1.17 1shyB1 TRP 556 H 0.20 0.11 0.00 -0.55 7.97 7.74 1shyB1 TRP 556 HA 0.04 0.15 0.26 -0.75 4.62 4.31 1shyB1 TRP 556 HB2 -0.00 0.39 0.02 -0.04 3.23 3.60 1shyB1 TRP 556 HB3 0.01 -0.05 -0.13 -0.04 3.23 3.02 1shyB1 TRP 556 HD1 -0.03 -0.01 -0.26 -0.04 7.22 6.87 1shyB1 TRP 556 HE1 -0.01 0.47 -0.19 -0.04 10.20 10.43 1shyB1 TRP 556 HE3 0.01 -0.04 -0.28 -0.04 7.59 7.24 1shyB1 TRP 556 HZ2 0.00 0.10 -0.17 -0.04 7.44 7.33 1shyB1 TRP 556 HZ3 0.01 -0.04 -0.15 -0.04 7.13 6.91 1shyB1 TRP 556 HH2 0.00 0.04 -0.17 -0.04 7.19 7.02 1shyB1 THR 557 H -0.34 0.16 0.28 -0.55 8.28 7.83 1shyB1 THR 557 HA -0.08 0.27 0.89 -0.75 4.39 4.72 1shyB1 THR 557 HB -0.11 -0.55 0.28 -0.04 4.32 3.89 1shyB1 THR 557 HG23 0.02 0.04 0.04 -0.04 1.22 1.28 1shyB1 GLN 558 H -0.17 0.16 0.15 -0.55 8.47 8.07 1shyB1 GLN 558 HA -0.31 0.20 0.48 -0.75 4.36 3.97 1shyB1 GLN 558 HB2 -0.15 -0.08 0.06 -0.04 2.15 1.95 1shyB1 GLN 558 HB3 -0.12 0.03 0.24 -0.04 2.02 2.14 1shyB1 GLN 558 HG2 -0.18 0.05 0.13 -0.04 2.40 2.37 1shyB1 GLN 558 HG3 -0.49 0.18 0.28 -0.04 2.39 2.32 1shyB1 GLN 558 HE21 0.20 -0.09 -0.05 -0.04 6.97 6.99 1shyB1 GLN 558 HE22 0.00 0.07 0.00 -0.04 7.69 7.72 1shyB1 GLN 559 H -0.13 -0.15 0.11 -0.55 8.47 7.76 1shyB1 GLN 559 HA -0.09 0.28 0.85 -0.75 4.36 4.64 1shyB1 GLN 559 HB2 -0.04 -0.10 -0.02 -0.04 2.15 1.95 1shyB1 GLN 559 HB3 -0.04 0.02 -0.00 -0.04 2.02 1.96 1shyB1 GLN 559 HG2 -0.04 0.02 0.03 -0.04 2.40 2.37 1shyB1 GLN 559 HG3 -0.06 0.38 -0.49 -0.04 2.39 2.18 1shyB1 GLN 559 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1shyB1 GLN 559 HE22 -0.02 0.03 -0.10 -0.04 7.69 7.56 1shyB1 ILE 560 H -0.07 -0.04 0.16 -0.55 8.25 7.74 1shyB1 ILE 560 HA -0.06 0.26 1.01 -0.75 4.18 4.63 1shyB1 ILE 560 HB -0.02 -0.07 0.07 -0.04 1.89 1.83 1shyB1 ILE 560 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 1shyB1 ILE 560 HG13 -0.03 0.10 -0.04 -0.04 1.21 1.20 1shyB1 ILE 560 HG23 -0.00 0.01 -0.24 -0.04 0.93 0.65 1shyB1 ILE 560 HD13 -0.02 -0.04 -0.26 -0.04 0.88 0.52 1shyB1 CYS 561 H -0.08 0.27 0.11 -0.55 8.50 8.25 1shyB1 CYS 561 HA -0.15 0.13 0.85 -0.75 4.58 4.66 1shyB1 CYS 561 HB2 -0.16 0.03 0.06 -0.04 2.97 2.87 1shyB1 CYS 561 HB3 -0.23 0.02 -0.02 -0.04 2.97 2.71 1shyB1 LEU 562 H -0.02 0.11 0.08 -0.55 8.37 8.00 1shyB1 LEU 562 HA -0.01 0.16 0.51 -0.75 4.35 4.26 1shyB1 LEU 562 HB2 0.05 -0.01 -0.01 -0.04 1.64 1.63 1shyB1 LEU 562 HB3 0.03 0.08 0.02 -0.04 1.64 1.72 1shyB1 LEU 562 HG 0.03 -0.09 -0.17 -0.04 1.64 1.37 1shyB1 LEU 562 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 1shyB1 LEU 562 HD23 0.02 0.02 -0.07 -0.04 0.89 0.81 1shyB1 PRO 563 HA -0.03 0.02 0.35 -0.51 4.44 4.27 1shyB1 PRO 563 HB2 -0.00 0.02 0.21 -0.04 2.28 2.47 1shyB1 PRO 563 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 1shyB1 PRO 563 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 1shyB1 PRO 563 HG3 -0.01 0.05 0.11 -0.04 2.03 2.13 1shyB1 PRO 563 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 1shyB1 PRO 563 HD3 -0.01 0.12 0.22 -0.04 3.65 3.94 1shyB1 ALA 564 H -0.04 0.14 0.24 -0.55 8.40 8.19 1shyB1 ALA 564 HA -0.00 0.22 0.70 -0.75 4.34 4.50 1shyB1 ALA 564 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44