============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. TYR 5 0.840 14.406 -0.046 151.054 -99.200 -91.000 PHE 9 1.000 25.912 -0.703 143.711 -99.200 -91.000 TRP 21 1.040 35.172 -2.979 146.874 -99.200 -91.000 TRP6 21 1.020 35.246 -2.803 149.233 -99.200 -91.000 TYR 23 0.840 24.362 -5.618 148.847 -99.200 -91.000 TYR 25 0.840 18.829 -3.601 151.401 -99.200 -91.000 HIS 31 0.900 17.304 6.532 159.291 -99.200 -91.000 TYR 34 0.840 22.328 -2.002 159.152 -99.200 -91.000 PHE 43 1.000 21.680 -2.856 145.500 -99.200 -91.000 TRP 46 1.040 16.311 -5.331 148.737 -99.200 -91.000 TRP6 46 1.020 16.988 -3.099 148.345 -99.200 -91.000 TYR 55 0.840 15.406 8.695 146.614 -99.200 -91.000 PHE 56 1.000 22.656 3.076 144.142 -99.200 -91.000 HIS 57 0.900 24.719 12.552 147.966 -99.200 -91.000 PHE 61 1.000 31.673 5.016 141.129 -99.200 -91.000 PHE 65 1.000 30.601 -0.031 138.895 -99.200 -91.000 TRP 69 1.040 23.389 -7.766 137.712 -99.200 -91.000 TRP6 69 1.020 21.092 -8.322 137.629 -99.200 -91.000 PHE 75 1.000 15.615 -7.020 133.974 -99.200 -91.000 TRP 77 1.040 16.572 3.042 127.267 -99.200 -91.000 TRP6 77 1.020 15.290 3.931 125.489 -99.200 -91.000 TYR 86 0.840 17.899 -0.626 130.819 -99.200 -91.000 TRP 96 1.040 24.071 8.871 134.364 -99.200 -91.000 TRP6 96 1.020 24.011 6.508 134.310 -99.200 -91.000 TYR 97 0.840 18.230 14.926 135.950 -99.200 -91.000 TYR 105 0.840 2.692 -2.401 132.311 -99.200 -91.000 HIS 112 0.900 7.909 1.065 138.349 -99.200 -91.000 TYR 116 0.840 13.292 8.465 141.564 -99.200 -91.000 PHE 124 1.000 24.361 21.510 149.298 -99.200 -91.000 PHE 133 1.000 21.377 18.610 155.686 -99.200 -91.000 TYR 144 0.840 38.281 4.766 148.448 -99.200 -91.000 HIS 145 0.900 47.803 1.701 146.648 -99.200 -91.000 TYR 152 0.840 38.010 -7.343 150.927 -99.200 -91.000 TYR 159 0.840 28.333 -3.857 158.893 -99.200 -91.000 TYR 161 0.840 35.789 4.659 157.231 -99.200 -91.000 PHE 177 1.000 11.891 11.485 150.526 -99.200 -91.000 PHE 194 1.000 5.024 30.404 144.210 -99.200 -91.000 PHE 203 1.000 1.955 27.179 140.096 -99.200 -91.000 PHE 207 1.000 2.930 31.605 138.415 -99.200 -91.000 TYR 220 0.840 11.108 33.243 118.776 -99.200 -91.000 TYR 222 0.840 16.342 32.315 129.759 -99.200 -91.000 PHE 226 1.000 26.648 42.292 131.336 -99.200 -91.000 TRP 228 1.040 31.602 43.082 128.834 -99.200 -91.000 TRP6 228 1.020 32.279 44.949 130.117 -99.200 -91.000 PHE 233 1.000 40.841 46.743 133.907 -99.200 -91.000 PHE 244 1.000 31.358 46.987 146.011 -99.200 -91.000 TYR 250 0.840 18.773 34.877 139.060 -99.200 -91.000 TYR 255 0.840 10.312 40.536 149.898 -99.200 -91.000 TYR 261 0.840 -1.342 38.785 137.394 -99.200 -91.000 PHE 267 1.000 2.525 44.918 121.870 -99.200 -91.000 TYR 271 0.840 3.312 48.579 126.241 -99.200 -91.000 TRP 273 1.040 0.937 53.611 130.803 -99.200 -91.000 TRP6 273 1.020 2.397 52.184 132.001 -99.200 -91.000 TYR 277 0.840 -3.358 43.176 130.162 -99.200 -91.000 HIS 280 0.900 6.594 46.723 126.223 -99.200 -91.000 HIS 283 0.900 9.608 40.499 115.798 -99.200 -91.000 PHE 288 1.000 23.249 46.187 117.565 -99.200 -91.000 TYR 294 0.840 26.129 54.851 128.061 -99.200 -91.000 PHE 305 1.000 28.771 32.159 120.369 -99.200 -91.000 TYR 306 0.840 30.305 25.380 122.327 -99.200 -91.000 TYR 311 0.840 26.680 40.193 127.005 -99.200 -91.000 TRP 323 1.040 10.730 38.112 118.797 -99.200 -91.000 TRP6 323 1.020 8.371 38.099 118.950 -99.200 -91.000 HIS 335 0.900 24.256 50.463 128.886 -99.200 -91.000 TYR 336 0.840 23.988 48.451 122.280 -99.200 -91.000 TYR 339 0.840 22.451 54.711 113.886 -99.200 -91.000 TYR 343 0.840 9.544 50.594 118.250 -99.200 -91.000 PHE 349 1.000 3.702 38.808 128.968 -99.200 -91.000 PHE 356 1.000 7.575 34.623 142.406 -99.200 -91.000 PHE 359 1.000 8.971 29.663 148.324 -99.200 -91.000 TRP 363 1.040 10.007 28.072 152.671 -99.200 -91.000 TRP6 363 1.020 10.645 26.166 153.919 -99.200 -91.000 TYR 365 0.840 9.979 33.144 161.960 -99.200 -91.000 TYR 386 0.840 16.346 32.226 138.012 -99.200 -91.000 PHE 389 1.000 8.250 30.353 138.369 -99.200 -91.000 TYR 401 0.840 25.618 1.282 122.397 -99.200 -91.000 PHE 410 1.000 26.070 6.319 128.511 -99.200 -91.000 TYR 422 0.840 3.171 33.131 133.357 -99.200 -91.000 PHE 428 1.000 8.843 40.772 131.515 -99.200 -91.000 TRP 432 1.040 12.238 43.255 136.652 -99.200 -91.000 TRP6 432 1.020 12.361 45.614 136.636 -99.200 -91.000 TYR 435 0.840 17.247 48.466 135.305 -99.200 -91.000 TYR 445 0.840 32.651 52.373 130.548 -99.200 -91.000 TYR 450 0.840 34.192 38.283 135.603 -99.200 -91.000 HIS 457 0.900 34.925 40.015 140.263 -99.200 -91.000 TYR 478 0.840 19.579 47.841 150.186 -99.200 -91.000 TRP 479 1.040 24.754 46.086 143.822 -99.200 -91.000 TRP6 479 1.020 25.748 44.562 142.308 -99.200 -91.000 HIS 481 0.900 34.274 45.774 150.227 -99.200 -91.000 PHE 485 1.000 41.106 42.363 142.927 -99.200 -91.000 TYR 490 0.840 39.345 39.668 137.037 -99.200 -91.000 TYR 496 0.840 37.540 35.532 138.761 -99.200 -91.000 TYR 501 0.840 44.656 43.426 150.963 -99.200 -91.000 TYR 517 0.840 46.926 42.825 155.436 -99.200 -91.000 PHE 522 1.000 46.727 31.754 143.296 -99.200 -91.000 PHE 539 1.000 48.681 36.546 140.997 -99.200 -91.000 PHE 542 1.000 44.271 31.860 135.633 -99.200 -91.000 PHE 546 1.000 47.797 25.348 134.561 -99.200 -91.000 PHE 568 1.000 41.402 22.576 133.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhxB1 PRO 5 HA 0.01 -0.09 0.23 -0.51 4.44 4.08 1xhxB1 PRO 5 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.20 1xhxB1 PRO 5 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1xhxB1 PRO 5 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 1xhxB1 PRO 5 HG3 0.00 -0.02 0.03 -0.04 2.03 2.00 1xhxB1 PRO 5 HD2 0.00 -0.00 0.02 -0.04 3.68 3.66 1xhxB1 PRO 5 HD3 0.00 -0.02 0.03 -0.04 3.65 3.62 1xhxB1 ARG 6 H 0.01 0.09 0.11 -0.55 8.46 8.12 1xhxB1 ARG 6 HA 0.01 0.15 0.73 -0.75 4.34 4.47 1xhxB1 ARG 6 HB2 0.03 -0.06 0.14 -0.04 1.90 1.98 1xhxB1 ARG 6 HB3 0.03 0.06 0.18 -0.04 1.80 2.03 1xhxB1 ARG 6 HG2 0.02 0.09 0.04 -0.04 1.67 1.77 1xhxB1 ARG 6 HG3 0.03 -0.08 0.09 -0.04 1.67 1.67 1xhxB1 ARG 6 HD2 0.07 -0.02 0.01 -0.04 3.22 3.24 1xhxB1 ARG 6 HD3 0.08 -0.07 0.01 -0.04 3.22 3.19 1xhxB1 LYS 7 H 0.03 0.17 0.20 -0.55 8.42 8.27 1xhxB1 LYS 7 HA -0.07 0.10 0.50 -0.75 4.32 4.10 1xhxB1 LYS 7 HB2 0.17 -0.00 0.06 -0.04 1.87 2.06 1xhxB1 LYS 7 HB3 -0.21 -0.10 0.16 -0.04 1.79 1.60 1xhxB1 LYS 7 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 1xhxB1 LYS 7 HG3 0.04 0.11 0.10 -0.04 1.46 1.66 1xhxB1 LYS 7 HD2 0.22 0.01 0.02 -0.04 1.69 1.90 1xhxB1 LYS 7 HD3 0.03 -0.07 0.04 -0.04 1.68 1.63 1xhxB1 LYS 7 HE2 0.04 -0.00 0.01 -0.04 2.99 2.99 1xhxB1 LYS 7 HE3 0.06 0.07 0.02 -0.04 2.99 3.11 1xhxB1 MET 8 H -0.25 0.16 0.28 -0.55 8.47 8.11 1xhxB1 MET 8 HA 0.14 0.36 0.95 -0.75 4.52 5.21 1xhxB1 MET 8 HB2 -0.17 -0.13 0.05 -0.04 2.15 1.86 1xhxB1 MET 8 HB3 0.15 0.04 0.04 -0.04 2.03 2.22 1xhxB1 MET 8 HG2 -0.03 0.08 -0.14 -0.04 2.63 2.49 1xhxB1 MET 8 HG3 -0.14 -0.04 -0.46 -0.04 2.56 1.87 1xhxB1 MET 8 HE3 -0.34 -0.03 -0.04 -0.04 2.10 1.65 1xhxB1 TYR 9 H 0.36 0.61 0.44 -0.55 8.29 9.14 1xhxB1 TYR 9 HA 0.14 0.26 1.23 -0.75 4.56 5.43 1xhxB1 TYR 9 HB2 0.26 -0.04 0.01 -0.04 3.06 3.25 1xhxB1 TYR 9 HB3 0.26 -0.09 -0.05 -0.04 2.98 3.07 1xhxB1 TYR 9 HD2 0.16 0.02 -0.42 -0.04 7.15 6.87 1xhxB1 TYR 9 HE2 0.11 0.04 -0.15 -0.04 6.85 6.82 1xhxB1 SER 10 H 0.19 0.67 0.35 -0.55 8.46 9.13 1xhxB1 SER 10 HA 0.09 0.15 0.89 -0.75 4.49 4.86 1xhxB1 SER 10 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.92 1xhxB1 SER 10 HB3 -0.02 -0.04 0.23 -0.04 3.93 4.06 1xhxB1 CYS 11 H -0.19 0.53 0.34 -0.55 8.50 8.63 1xhxB1 CYS 11 HA -0.12 0.50 1.14 -0.75 4.58 5.35 1xhxB1 CYS 11 HB2 -1.93 -0.08 -0.10 -0.04 2.97 0.82 1xhxB1 CYS 11 HB3 -0.49 -0.04 0.06 -0.04 2.97 2.46 1xhxB1 ALA 12 H -0.26 0.29 0.32 -0.55 8.40 8.19 1xhxB1 ALA 12 HA 0.05 -0.08 0.57 -0.75 4.34 4.14 1xhxB1 ALA 12 HB3 -0.05 0.06 -0.06 -0.04 1.41 1.31 1xhxB1 PHE 13 H 0.12 0.11 0.18 -0.55 8.34 8.20 1xhxB1 PHE 13 HA -0.18 0.35 1.09 -0.75 4.62 5.12 1xhxB1 PHE 13 HB2 -0.11 -0.09 0.05 -0.04 3.15 2.97 1xhxB1 PHE 13 HB3 -0.31 0.05 -0.05 -0.04 3.06 2.71 1xhxB1 PHE 13 HD2 -0.29 0.07 0.05 -0.04 7.28 7.07 1xhxB1 PHE 13 HE2 -0.66 0.03 -0.08 -0.04 7.38 6.62 1xhxB1 PHE 13 HZ -0.08 0.05 -0.11 -0.04 7.32 7.13 1xhxB1 GLU 14 H -0.31 0.56 0.33 -0.55 8.60 8.63 1xhxB1 GLU 14 HA -0.12 0.13 0.80 -0.75 4.29 4.35 1xhxB1 GLU 14 HB2 -1.31 -0.03 0.08 -0.04 2.09 0.79 1xhxB1 GLU 14 HB3 -1.05 0.06 -0.02 -0.04 1.99 0.94 1xhxB1 GLU 14 HG2 -0.30 -0.01 -0.31 -0.04 2.34 1.68 1xhxB1 GLU 14 HG3 -0.46 0.00 -0.09 -0.04 2.34 1.75 1xhxB1 THR 15 H 0.18 0.21 0.13 -0.55 8.28 8.25 1xhxB1 THR 15 HA 0.14 0.19 1.16 -0.75 4.39 5.12 1xhxB1 THR 15 HB 0.05 0.05 0.03 -0.04 4.32 4.41 1xhxB1 THR 15 HG23 -1.02 -0.05 -0.35 -0.04 1.22 -0.25 1xhxB1 THR 16 H 0.28 0.31 0.32 -0.55 8.28 8.65 1xhxB1 THR 16 HA 0.20 0.13 0.77 -0.75 4.39 4.74 1xhxB1 THR 16 HB 0.08 -0.15 0.13 -0.04 4.32 4.34 1xhxB1 THR 16 HG23 -0.03 0.01 0.09 -0.04 1.22 1.25 1xhxB1 THR 17 H 0.11 0.18 0.19 -0.55 8.28 8.22 1xhxB1 THR 17 HA 0.14 0.17 0.63 -0.75 4.39 4.57 1xhxB1 THR 17 HB 0.08 0.02 0.19 -0.04 4.32 4.57 1xhxB1 THR 17 HG23 0.12 0.01 0.05 -0.04 1.22 1.35 1xhxB1 LYS 18 H 0.07 0.09 -0.39 -0.55 8.42 7.64 1xhxB1 LYS 18 HA 0.04 0.10 0.49 -0.75 4.32 4.19 1xhxB1 LYS 18 HB2 0.04 0.28 -0.04 -0.04 1.87 2.11 1xhxB1 LYS 18 HB3 0.02 -0.26 0.02 -0.04 1.79 1.53 1xhxB1 LYS 18 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1xhxB1 LYS 18 HG3 0.00 0.06 0.04 -0.04 1.46 1.53 1xhxB1 LYS 18 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1xhxB1 LYS 18 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 1xhxB1 LYS 18 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1xhxB1 LYS 18 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1xhxB1 VAL 19 H 0.03 0.19 0.15 -0.55 8.24 8.06 1xhxB1 VAL 19 HA 0.02 0.14 0.32 -0.75 4.13 3.86 1xhxB1 VAL 19 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 1xhxB1 VAL 19 HG13 0.01 0.02 0.02 -0.04 0.97 0.97 1xhxB1 VAL 19 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1xhxB1 GLU 20 H 0.02 -0.16 -0.41 -0.55 8.60 7.50 1xhxB1 GLU 20 HA 0.01 0.29 0.89 -0.75 4.29 4.72 1xhxB1 GLU 20 HB2 0.01 -0.01 -0.09 -0.04 2.09 1.96 1xhxB1 GLU 20 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1xhxB1 GLU 20 HG2 0.01 0.05 -0.05 -0.04 2.34 2.31 1xhxB1 GLU 20 HG3 0.01 0.03 -0.25 -0.04 2.34 2.08 1xhxB1 ASP 21 H 0.03 -0.13 -0.26 -0.55 8.40 7.49 1xhxB1 ASP 21 HA 0.04 0.28 0.81 -0.75 4.63 5.00 1xhxB1 ASP 21 HB2 0.02 -0.01 -0.04 -0.04 2.71 2.63 1xhxB1 ASP 21 HB3 0.02 -0.10 0.17 -0.04 2.70 2.76 1xhxB1 CYS 22 H 0.04 0.31 -0.37 -0.55 8.50 7.94 1xhxB1 CYS 22 HA 0.14 0.07 0.64 -0.75 4.58 4.69 1xhxB1 CYS 22 HB2 0.04 0.16 -0.15 -0.04 2.97 2.97 1xhxB1 CYS 22 HB3 0.00 0.18 -0.07 -0.04 2.97 3.05 1xhxB1 ARG 23 H 0.23 0.16 0.25 -0.55 8.46 8.55 1xhxB1 ARG 23 HA 0.32 0.08 0.44 -0.75 4.34 4.43 1xhxB1 ARG 23 HB2 0.13 -0.03 0.05 -0.04 1.90 2.01 1xhxB1 ARG 23 HB3 0.13 0.25 -0.16 -0.04 1.80 1.97 1xhxB1 ARG 23 HG2 0.12 0.02 -0.36 -0.04 1.67 1.41 1xhxB1 ARG 23 HG3 0.15 -0.01 -0.26 -0.04 1.67 1.51 1xhxB1 ARG 23 HD2 0.10 -0.02 -0.06 -0.04 3.22 3.20 1xhxB1 ARG 23 HD3 0.08 0.05 -0.14 -0.04 3.22 3.17 1xhxB1 VAL 24 H -0.01 0.15 0.15 -0.55 8.24 7.99 1xhxB1 VAL 24 HA -0.33 0.16 0.67 -0.75 4.13 3.88 1xhxB1 VAL 24 HB -0.31 -0.09 0.14 -0.04 2.12 1.82 1xhxB1 VAL 24 HG13 -0.59 -0.03 -0.10 -0.04 0.97 0.20 1xhxB1 VAL 24 HG23 -0.93 0.01 0.02 -0.04 0.95 0.02 1xhxB1 TRP 25 H -0.27 0.57 0.41 -0.55 7.97 8.13 1xhxB1 TRP 25 HA 0.03 0.25 1.00 -0.75 4.62 5.15 1xhxB1 TRP 25 HB2 0.10 0.01 0.14 -0.04 3.23 3.43 1xhxB1 TRP 25 HB3 0.02 0.03 -0.03 -0.04 3.23 3.20 1xhxB1 TRP 25 HD1 -0.00 -0.05 -0.17 -0.04 7.22 6.95 1xhxB1 TRP 25 HE1 0.04 0.12 -0.27 -0.04 10.20 10.04 1xhxB1 TRP 25 HE3 0.24 0.04 -0.08 -0.04 7.59 7.75 1xhxB1 TRP 25 HZ2 -0.06 -0.03 -0.11 -0.04 7.44 7.20 1xhxB1 TRP 25 HZ3 0.22 -0.06 -0.07 -0.04 7.13 7.18 1xhxB1 TRP 25 HH2 0.03 -0.09 -0.06 -0.04 7.19 7.03 1xhxB1 ALA 26 H -0.40 0.17 0.10 -0.55 8.40 7.73 1xhxB1 ALA 26 HA -0.18 0.23 0.60 -0.75 4.34 4.24 1xhxB1 ALA 26 HB3 -0.80 0.03 -0.03 -0.04 1.41 0.57 1xhxB1 TYR 27 H -0.33 0.48 0.13 -0.55 8.29 8.02 1xhxB1 TYR 27 HA -0.02 0.37 0.94 -0.75 4.56 5.09 1xhxB1 TYR 27 HB2 -0.22 0.01 0.08 -0.04 3.06 2.89 1xhxB1 TYR 27 HB3 -0.10 -0.06 -0.27 -0.04 2.98 2.52 1xhxB1 TYR 27 HD2 -0.03 0.03 -0.36 -0.04 7.15 6.75 1xhxB1 TYR 27 HE2 -0.09 0.03 -0.10 -0.04 6.85 6.65 1xhxB1 GLY 28 H 0.04 0.19 0.26 -0.55 8.43 8.36 1xhxB1 GLY 28 HA2 -0.15 0.37 0.83 -0.51 4.01 4.56 1xhxB1 GLY 28 HA3 -0.13 0.05 0.41 -0.51 4.01 3.83 1xhxB1 TYR 29 H -0.33 0.48 0.39 -0.55 8.29 8.28 1xhxB1 TYR 29 HA -0.01 0.36 0.90 -0.75 4.56 5.05 1xhxB1 TYR 29 HB2 -0.05 -0.01 -0.04 -0.04 3.06 2.92 1xhxB1 TYR 29 HB3 -0.08 -0.06 -0.12 -0.04 2.98 2.68 1xhxB1 TYR 29 HD2 -0.42 0.02 -0.34 -0.04 7.15 6.36 1xhxB1 TYR 29 HE2 -0.71 0.02 -0.16 -0.04 6.85 5.96 1xhxB1 MET 30 H 0.31 0.19 0.20 -0.55 8.47 8.62 1xhxB1 MET 30 HA 0.33 0.29 0.90 -0.75 4.52 5.28 1xhxB1 MET 30 HB2 0.02 -0.00 -0.21 -0.04 2.15 1.92 1xhxB1 MET 30 HB3 0.00 -0.03 -0.01 -0.04 2.03 1.95 1xhxB1 MET 30 HG2 0.04 0.16 -0.20 -0.04 2.63 2.59 1xhxB1 MET 30 HG3 0.10 0.04 -0.11 -0.04 2.56 2.54 1xhxB1 MET 30 HE3 -0.30 0.01 -0.03 -0.04 2.10 1.73 1xhxB1 ASN 31 H 0.22 0.56 0.24 -0.55 8.53 9.01 1xhxB1 ASN 31 HA -0.54 0.15 0.72 -0.75 4.76 4.33 1xhxB1 ASN 31 HB2 0.02 0.06 0.23 -0.04 2.88 3.16 1xhxB1 ASN 31 HB3 0.04 0.25 0.29 -0.04 2.79 3.34 1xhxB1 ASN 31 HD21 -0.10 0.02 0.06 -0.04 7.03 6.97 1xhxB1 ASN 31 HD22 -0.01 0.05 0.08 -0.04 7.74 7.81 1xhxB1 ILE 32 H -0.16 0.65 0.39 -0.55 8.25 8.58 1xhxB1 ILE 32 HA 0.01 0.06 0.35 -0.75 4.18 3.85 1xhxB1 ILE 32 HB -0.11 -0.02 0.06 -0.04 1.89 1.77 1xhxB1 ILE 32 HG12 0.00 0.01 -0.06 -0.04 1.49 1.40 1xhxB1 ILE 32 HG13 0.02 -0.03 -0.20 -0.04 1.21 0.96 1xhxB1 ILE 32 HG23 0.06 0.05 -0.12 -0.04 0.93 0.88 1xhxB1 ILE 32 HD13 0.03 0.00 -0.19 -0.04 0.88 0.68 1xhxB1 GLU 33 H -0.07 0.05 -0.09 -0.55 8.60 7.95 1xhxB1 GLU 33 HA 0.01 0.18 0.59 -0.75 4.29 4.31 1xhxB1 GLU 33 HB2 -0.06 -0.05 0.06 -0.04 2.09 2.00 1xhxB1 GLU 33 HB3 -0.03 0.04 0.04 -0.04 1.99 1.99 1xhxB1 GLU 33 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.31 1xhxB1 GLU 33 HG3 -0.10 -0.08 -0.05 -0.04 2.34 2.07 1xhxB1 ASP 34 H 0.05 0.09 -0.44 -0.55 8.40 7.55 1xhxB1 ASP 34 HA -0.03 0.18 0.76 -0.75 4.63 4.79 1xhxB1 ASP 34 HB2 0.01 0.11 -0.09 -0.04 2.71 2.70 1xhxB1 ASP 34 HB3 0.04 -0.04 0.17 -0.04 2.70 2.83 1xhxB1 HIS 35 H -0.06 0.23 -0.03 -0.55 8.41 8.01 1xhxB1 HIS 35 HA 0.04 0.16 0.35 -0.75 4.63 4.42 1xhxB1 HIS 35 HB2 -0.01 -0.01 0.01 -0.04 3.26 3.22 1xhxB1 HIS 35 HB3 -0.04 -0.02 0.12 -0.04 3.20 3.22 1xhxB1 HIS 35 HD2 -0.00 0.10 -0.28 -0.04 6.97 6.73 1xhxB1 HIS 35 HE1 0.00 -0.05 -0.10 -0.04 7.75 7.56 1xhxB1 SER 36 H 0.12 0.04 -0.78 -0.55 8.46 7.30 1xhxB1 SER 36 HA 0.19 0.16 0.67 -0.75 4.49 4.75 1xhxB1 SER 36 HB2 0.09 0.02 0.05 -0.04 3.95 4.07 1xhxB1 SER 36 HB3 0.07 -0.00 -0.00 -0.04 3.93 3.96 1xhxB1 GLU 37 H 0.17 0.37 -0.01 -0.55 8.60 8.58 1xhxB1 GLU 37 HA 0.12 0.15 0.74 -0.75 4.29 4.55 1xhxB1 GLU 37 HB2 0.13 -0.01 0.11 -0.04 2.09 2.28 1xhxB1 GLU 37 HB3 0.18 0.03 0.33 -0.04 1.99 2.48 1xhxB1 GLU 37 HG2 0.33 -0.01 -0.15 -0.04 2.34 2.46 1xhxB1 GLU 37 HG3 0.19 0.03 0.00 -0.04 2.34 2.52 1xhxB1 TYR 38 H -0.01 0.36 0.12 -0.55 8.29 8.21 1xhxB1 TYR 38 HA 0.05 0.22 0.96 -0.75 4.56 5.04 1xhxB1 TYR 38 HB2 -0.10 0.08 0.12 -0.04 3.06 3.12 1xhxB1 TYR 38 HB3 0.01 -0.02 -0.22 -0.04 2.98 2.71 1xhxB1 TYR 38 HD2 -0.09 0.02 -0.24 -0.04 7.15 6.79 1xhxB1 TYR 38 HE2 -0.07 -0.01 -0.04 -0.04 6.85 6.69 1xhxB1 LYS 39 H -0.45 0.57 0.36 -0.55 8.42 8.34 1xhxB1 LYS 39 HA -0.43 0.15 0.81 -0.75 4.32 4.10 1xhxB1 LYS 39 HB2 -0.55 0.11 -0.17 -0.04 1.87 1.21 1xhxB1 LYS 39 HB3 -1.95 -0.06 0.02 -0.04 1.79 -0.25 1xhxB1 LYS 39 HG2 -0.21 -0.01 -0.11 -0.04 1.46 1.10 1xhxB1 LYS 39 HG3 -0.29 -0.11 -0.33 -0.04 1.46 0.70 1xhxB1 LYS 39 HD2 -0.23 -0.06 0.03 -0.04 1.69 1.39 1xhxB1 LYS 39 HD3 -0.17 0.08 0.01 -0.04 1.68 1.55 1xhxB1 LYS 39 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1xhxB1 LYS 39 HE3 -0.07 -0.10 -0.16 -0.04 2.99 2.62 1xhxB1 ILE 40 H -0.25 0.24 0.08 -0.55 8.25 7.77 1xhxB1 ILE 40 HA -0.46 0.28 1.10 -0.75 4.18 4.35 1xhxB1 ILE 40 HB -0.04 -0.03 0.19 -0.04 1.89 1.97 1xhxB1 ILE 40 HG12 -0.26 0.07 0.02 -0.04 1.49 1.28 1xhxB1 ILE 40 HG13 -0.11 -0.11 -0.44 -0.04 1.21 0.51 1xhxB1 ILE 40 HG23 -0.21 0.03 0.01 -0.04 0.93 0.73 1xhxB1 ILE 40 HD13 -0.83 -0.01 -0.04 -0.04 0.88 -0.04 1xhxB1 GLY 41 H -1.73 0.09 -0.01 -0.55 8.43 6.23 1xhxB1 GLY 41 HA2 -0.28 0.25 0.77 -0.51 4.01 4.23 1xhxB1 GLY 41 HA3 -0.67 -0.08 0.33 -0.51 4.01 3.08 1xhxB1 ASN 42 H 0.01 0.05 0.17 -0.55 8.53 8.20 1xhxB1 ASN 42 HA 0.01 0.14 0.52 -0.75 4.76 4.68 1xhxB1 ASN 42 HB2 0.16 0.20 0.19 -0.04 2.88 3.40 1xhxB1 ASN 42 HB3 0.03 0.01 -0.12 -0.04 2.79 2.66 1xhxB1 ASN 42 HD21 0.04 -0.04 -0.06 -0.04 7.03 6.94 1xhxB1 ASN 42 HD22 0.05 0.48 0.05 -0.04 7.74 8.28 1xhxB1 SER 43 H 0.26 0.03 0.07 -0.55 8.46 8.28 1xhxB1 SER 43 HA 0.14 0.31 0.93 -0.75 4.49 5.12 1xhxB1 SER 43 HB2 0.14 0.01 0.07 -0.04 3.95 4.12 1xhxB1 SER 43 HB3 0.13 0.17 -0.07 -0.04 3.93 4.12 1xhxB1 LEU 44 H 0.07 0.37 0.11 -0.55 8.37 8.37 1xhxB1 LEU 44 HA -0.03 0.00 0.31 -0.75 4.35 3.87 1xhxB1 LEU 44 HB2 -0.14 0.00 0.12 -0.04 1.64 1.58 1xhxB1 LEU 44 HB3 0.08 0.07 0.11 -0.04 1.64 1.87 1xhxB1 LEU 44 HG -0.24 0.05 -0.17 -0.04 1.64 1.23 1xhxB1 LEU 44 HD13 -0.21 -0.03 0.01 -0.04 0.93 0.65 1xhxB1 LEU 44 HD23 0.09 0.05 0.01 -0.04 0.89 1.00 1xhxB1 ASP 45 H 0.16 0.09 -0.31 -0.55 8.40 7.79 1xhxB1 ASP 45 HA 0.26 0.17 0.41 -0.75 4.63 4.72 1xhxB1 ASP 45 HB2 0.19 -0.06 0.01 -0.04 2.71 2.81 1xhxB1 ASP 45 HB3 0.26 0.08 -0.01 -0.04 2.70 2.99 1xhxB1 GLU 46 H 0.14 0.22 -0.25 -0.55 8.60 8.16 1xhxB1 GLU 46 HA 0.11 0.13 0.46 -0.75 4.29 4.23 1xhxB1 GLU 46 HB2 0.17 0.00 0.11 -0.04 2.09 2.33 1xhxB1 GLU 46 HB3 0.31 0.05 0.20 -0.04 1.99 2.51 1xhxB1 GLU 46 HG2 0.27 -0.02 -0.22 -0.04 2.34 2.34 1xhxB1 GLU 46 HG3 0.15 0.05 0.01 -0.04 2.34 2.51 1xhxB1 PHE 47 H -0.04 0.30 -0.06 -0.55 8.34 7.98 1xhxB1 PHE 47 HA -0.44 0.03 0.33 -0.75 4.62 3.79 1xhxB1 PHE 47 HB2 -1.65 -0.07 -0.01 -0.04 3.15 1.38 1xhxB1 PHE 47 HB3 -0.34 0.10 0.06 -0.04 3.06 2.84 1xhxB1 PHE 47 HD2 -0.25 0.03 -0.14 -0.04 7.28 6.88 1xhxB1 PHE 47 HE2 0.22 0.02 -0.15 -0.04 7.38 7.44 1xhxB1 PHE 47 HZ 0.17 -0.01 -0.12 -0.04 7.32 7.32 1xhxB1 MET 48 H -0.22 0.55 -0.25 -0.55 8.47 8.01 1xhxB1 MET 48 HA -0.53 -0.01 0.33 -0.75 4.52 3.56 1xhxB1 MET 48 HB2 -1.06 0.09 0.07 -0.04 2.15 1.21 1xhxB1 MET 48 HB3 -1.86 0.05 -0.03 -0.04 2.03 0.14 1xhxB1 MET 48 HG2 -0.46 -0.06 0.01 -0.04 2.63 2.07 1xhxB1 MET 48 HG3 -2.08 0.02 -0.04 -0.04 2.56 0.42 1xhxB1 MET 48 HE3 0.24 -0.03 -0.14 -0.04 2.10 2.13 1xhxB1 ALA 49 H -0.10 0.29 -0.52 -0.55 8.40 7.53 1xhxB1 ALA 49 HA 0.02 0.09 0.44 -0.75 4.34 4.14 1xhxB1 ALA 49 HB3 0.07 0.04 0.12 -0.04 1.41 1.60 1xhxB1 TRP 50 H 0.09 0.37 -0.06 -0.55 7.97 7.82 1xhxB1 TRP 50 HA -0.16 0.02 0.34 -0.75 4.62 4.07 1xhxB1 TRP 50 HB2 -0.09 -0.00 0.10 -0.04 3.23 3.19 1xhxB1 TRP 50 HB3 -0.40 0.22 0.20 -0.04 3.23 3.20 1xhxB1 TRP 50 HD1 -0.16 0.03 -0.02 -0.04 7.22 7.02 1xhxB1 TRP 50 HE1 -0.53 0.03 -0.09 -0.04 10.20 9.56 1xhxB1 TRP 50 HE3 -1.07 0.11 -0.06 -0.04 7.59 6.53 1xhxB1 TRP 50 HZ2 -2.44 0.02 -0.16 -0.04 7.44 4.82 1xhxB1 TRP 50 HZ3 -0.38 -0.04 -0.13 -0.04 7.13 6.54 1xhxB1 TRP 50 HH2 -0.89 -0.04 -0.16 -0.04 7.19 6.05 1xhxB1 VAL 51 H -0.32 0.58 -0.13 -0.55 8.24 7.82 1xhxB1 VAL 51 HA -1.00 -0.07 0.23 -0.75 4.13 2.54 1xhxB1 VAL 51 HB -0.45 0.16 0.02 -0.04 2.12 1.80 1xhxB1 VAL 51 HG13 -0.32 -0.01 -0.19 -0.04 0.97 0.41 1xhxB1 VAL 51 HG23 -0.77 0.07 -0.09 -0.04 0.95 0.12 1xhxB1 LEU 52 H -0.26 0.42 -0.56 -0.55 8.37 7.43 1xhxB1 LEU 52 HA -0.15 0.03 0.45 -0.75 4.35 3.92 1xhxB1 LEU 52 HB2 -0.03 0.16 0.13 -0.04 1.64 1.86 1xhxB1 LEU 52 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 1xhxB1 LEU 52 HG -0.16 0.19 0.08 -0.04 1.64 1.72 1xhxB1 LEU 52 HD13 0.28 -0.04 -0.00 -0.04 0.93 1.12 1xhxB1 LEU 52 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1xhxB1 LYS 53 H -0.31 0.59 -0.19 -0.55 8.42 7.95 1xhxB1 LYS 53 HA -0.12 0.16 0.77 -0.75 4.32 4.38 1xhxB1 LYS 53 HB2 -0.18 -0.00 0.16 -0.04 1.87 1.81 1xhxB1 LYS 53 HB3 -0.09 -0.06 -0.03 -0.04 1.79 1.57 1xhxB1 LYS 53 HG2 -0.03 -0.00 -0.09 -0.04 1.46 1.30 1xhxB1 LYS 53 HG3 -0.05 0.19 -0.08 -0.04 1.46 1.48 1xhxB1 LYS 53 HD2 0.03 -0.06 -0.11 -0.04 1.69 1.51 1xhxB1 LYS 53 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1xhxB1 LYS 53 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1xhxB1 LYS 53 HE3 0.04 0.01 -0.09 -0.04 2.99 2.91 1xhxB1 VAL 54 H -0.69 0.42 0.08 -0.55 8.24 7.50 1xhxB1 VAL 54 HA -0.26 0.04 0.23 -0.75 4.13 3.38 1xhxB1 VAL 54 HB -0.49 -0.06 -0.03 -0.04 2.12 1.50 1xhxB1 VAL 54 HG13 -1.00 -0.00 -0.03 -0.04 0.97 -0.11 1xhxB1 VAL 54 HG23 -1.35 0.00 -0.11 -0.04 0.95 -0.55 1xhxB1 GLN 55 H -0.29 0.17 -0.51 -0.55 8.47 7.29 1xhxB1 GLN 55 HA -0.11 0.30 0.42 -0.75 4.36 4.22 1xhxB1 GLN 55 HB2 -0.08 0.07 -0.13 -0.04 2.15 1.97 1xhxB1 GLN 55 HB3 -0.05 -0.10 0.32 -0.04 2.02 2.16 1xhxB1 GLN 55 HG2 -0.07 -0.03 0.02 -0.04 2.40 2.28 1xhxB1 GLN 55 HG3 -0.10 0.18 -0.12 -0.04 2.39 2.31 1xhxB1 GLN 55 HE21 -0.04 -0.10 -0.00 -0.04 6.97 6.79 1xhxB1 GLN 55 HE22 -0.06 0.12 0.02 -0.04 7.69 7.73 1xhxB1 ALA 56 H -0.28 -0.07 -0.42 -0.55 8.40 7.09 1xhxB1 ALA 56 HA -0.01 0.23 0.92 -0.75 4.34 4.72 1xhxB1 ALA 56 HB3 0.06 0.01 -0.12 -0.04 1.41 1.32 1xhxB1 ASP 57 H 0.08 0.63 0.22 -0.55 8.40 8.78 1xhxB1 ASP 57 HA -0.04 0.24 0.95 -0.75 4.63 5.04 1xhxB1 ASP 57 HB2 0.15 0.01 0.22 -0.04 2.71 3.05 1xhxB1 ASP 57 HB3 0.10 -0.03 -0.01 -0.04 2.70 2.73 1xhxB1 LEU 58 H -0.11 0.82 0.50 -0.55 8.37 9.03 1xhxB1 LEU 58 HA 0.14 0.11 1.04 -0.75 4.35 4.89 1xhxB1 LEU 58 HB2 0.01 -0.03 0.13 -0.04 1.64 1.71 1xhxB1 LEU 58 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.53 1xhxB1 LEU 58 HG -0.20 0.14 -0.21 -0.04 1.64 1.33 1xhxB1 LEU 58 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1xhxB1 LEU 58 HD23 -0.08 0.01 -0.23 -0.04 0.89 0.55 1xhxB1 TYR 59 H 0.16 0.63 0.41 -0.55 8.29 8.94 1xhxB1 TYR 59 HA 0.18 0.26 1.17 -0.75 4.56 5.42 1xhxB1 TYR 59 HB2 0.09 0.12 0.22 -0.04 3.06 3.45 1xhxB1 TYR 59 HB3 0.12 -0.10 -0.00 -0.04 2.98 2.96 1xhxB1 TYR 59 HD2 0.16 -0.04 -0.16 -0.04 7.15 7.07 1xhxB1 TYR 59 HE2 0.05 0.04 -0.13 -0.04 6.85 6.76 1xhxB1 PHE 60 H 0.33 0.63 0.42 -0.55 8.34 9.17 1xhxB1 PHE 60 HA 0.05 0.43 0.94 -0.75 4.62 5.28 1xhxB1 PHE 60 HB2 0.02 0.03 0.10 -0.04 3.15 3.27 1xhxB1 PHE 60 HB3 -0.02 -0.17 -0.11 -0.04 3.06 2.72 1xhxB1 PHE 60 HD2 -0.12 0.01 -0.13 -0.04 7.28 7.00 1xhxB1 PHE 60 HE2 -0.68 0.01 -0.20 -0.04 7.38 6.47 1xhxB1 PHE 60 HZ -0.65 0.04 -0.15 -0.04 7.32 6.51 1xhxB1 HIS 61 H 0.22 0.33 0.18 -0.55 8.41 8.60 1xhxB1 HIS 61 HA 0.07 0.04 0.50 -0.75 4.63 4.49 1xhxB1 HIS 61 HB2 0.01 0.09 0.15 -0.04 3.26 3.47 1xhxB1 HIS 61 HB3 0.01 -0.00 0.10 -0.04 3.20 3.26 1xhxB1 HIS 61 HD2 -0.02 -0.17 0.12 -0.04 6.97 6.86 1xhxB1 HIS 61 HE1 -0.00 0.24 0.05 -0.04 7.75 7.99 1xhxB1 ASN 62 H 0.13 0.02 -0.68 -0.55 8.53 7.45 1xhxB1 ASN 62 HA -0.09 0.16 0.45 -0.75 4.76 4.52 1xhxB1 ASN 62 HB2 -0.07 0.19 -0.15 -0.04 2.88 2.80 1xhxB1 ASN 62 HB3 -0.01 -0.07 0.14 -0.04 2.79 2.81 1xhxB1 ASN 62 HD21 -0.09 0.07 0.03 -0.04 7.03 6.99 1xhxB1 ASN 62 HD22 -0.12 0.03 0.03 -0.04 7.74 7.64 1xhxB1 LEU 63 H 0.03 0.28 0.04 -0.55 8.37 8.18 1xhxB1 LEU 63 HA -0.11 -0.00 0.25 -0.75 4.35 3.73 1xhxB1 LEU 63 HB2 0.15 0.07 -0.05 -0.04 1.64 1.76 1xhxB1 LEU 63 HB3 0.11 0.07 -0.08 -0.04 1.64 1.70 1xhxB1 LEU 63 HG 0.35 0.01 -0.30 -0.04 1.64 1.66 1xhxB1 LEU 63 HD13 0.04 -0.00 -0.15 -0.04 0.93 0.78 1xhxB1 LEU 63 HD23 0.25 0.00 -0.50 -0.04 0.89 0.60 1xhxB1 LYS 64 H -0.24 0.07 -0.39 -0.55 8.42 7.31 1xhxB1 LYS 64 HA -2.08 0.08 0.29 -0.75 4.32 1.86 1xhxB1 LYS 64 HB2 -0.33 -0.05 0.10 -0.04 1.87 1.55 1xhxB1 LYS 64 HB3 -0.27 -0.02 0.01 -0.04 1.79 1.47 1xhxB1 LYS 64 HG2 -0.41 0.01 -0.12 -0.04 1.46 0.90 1xhxB1 LYS 64 HG3 -0.75 0.05 0.05 -0.04 1.46 0.76 1xhxB1 LYS 64 HD2 -0.07 -0.03 0.05 -0.04 1.69 1.61 1xhxB1 LYS 64 HD3 -0.10 -0.04 -0.02 -0.04 1.68 1.48 1xhxB1 LYS 64 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.87 1xhxB1 LYS 64 HE3 0.09 0.16 0.08 -0.04 2.99 3.27 1xhxB1 PHE 65 H -0.10 0.32 -0.22 -0.55 8.34 7.79 1xhxB1 PHE 65 HA -0.16 0.12 0.43 -0.75 4.62 4.25 1xhxB1 PHE 65 HB2 -0.11 0.00 0.09 -0.04 3.15 3.10 1xhxB1 PHE 65 HB3 -0.10 -0.08 0.20 -0.04 3.06 3.04 1xhxB1 PHE 65 HD2 -0.02 -0.04 -0.08 -0.04 7.28 7.10 1xhxB1 PHE 65 HE2 -0.01 0.00 -0.13 -0.04 7.38 7.20 1xhxB1 PHE 65 HZ 0.08 0.03 -0.07 -0.04 7.32 7.31 1xhxB1 ALA 66 H 0.05 0.21 0.02 -0.55 8.40 8.13 1xhxB1 ALA 66 HA 0.05 0.03 0.32 -0.75 4.34 3.98 1xhxB1 ALA 66 HB3 -0.66 -0.01 -0.01 -0.04 1.41 0.69 1xhxB1 GLY 67 H -0.38 0.70 -0.47 -0.55 8.43 7.74 1xhxB1 GLY 67 HA2 -0.00 -0.05 0.30 -0.51 4.01 3.75 1xhxB1 GLY 67 HA3 -0.21 0.14 0.20 -0.51 4.01 3.63 1xhxB1 ALA 68 H -0.30 0.53 -0.27 -0.55 8.40 7.81 1xhxB1 ALA 68 HA 0.14 0.03 0.38 -0.75 4.34 4.13 1xhxB1 ALA 68 HB3 -0.29 0.04 0.00 -0.04 1.41 1.12 1xhxB1 PHE 69 H 0.20 0.19 -0.10 -0.55 8.34 8.07 1xhxB1 PHE 69 HA -0.04 0.42 0.55 -0.75 4.62 4.80 1xhxB1 PHE 69 HB2 -0.11 0.05 0.06 -0.04 3.15 3.10 1xhxB1 PHE 69 HB3 -0.17 -0.05 0.08 -0.04 3.06 2.88 1xhxB1 PHE 69 HD2 -0.22 0.05 -0.02 -0.04 7.28 7.05 1xhxB1 PHE 69 HE2 -0.60 0.03 -0.19 -0.04 7.38 6.58 1xhxB1 PHE 69 HZ -0.23 0.26 -0.02 -0.04 7.32 7.29 1xhxB1 ILE 70 H 0.15 0.27 -0.53 -0.55 8.25 7.58 1xhxB1 ILE 70 HA 0.16 0.06 0.52 -0.75 4.18 4.16 1xhxB1 ILE 70 HB 0.09 0.09 0.11 -0.04 1.89 2.13 1xhxB1 ILE 70 HG12 0.26 -0.03 -0.09 -0.04 1.49 1.59 1xhxB1 ILE 70 HG13 0.26 0.09 -0.07 -0.04 1.21 1.45 1xhxB1 ILE 70 HG23 0.00 -0.00 -0.18 -0.04 0.93 0.71 1xhxB1 ILE 70 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.60 1xhxB1 ILE 71 H 0.11 0.69 0.09 -0.55 8.25 8.59 1xhxB1 ILE 71 HA -0.18 0.01 0.26 -0.75 4.18 3.51 1xhxB1 ILE 71 HB 0.11 0.05 0.05 -0.04 1.89 2.06 1xhxB1 ILE 71 HG12 0.30 0.39 0.11 -0.04 1.49 2.26 1xhxB1 ILE 71 HG13 0.30 -0.06 -0.08 -0.04 1.21 1.32 1xhxB1 ILE 71 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.70 1xhxB1 ILE 71 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.65 1xhxB1 ASN 72 H 0.05 0.60 -0.33 -0.55 8.53 8.30 1xhxB1 ASN 72 HA 0.00 -0.03 0.30 -0.75 4.76 4.28 1xhxB1 ASN 72 HB2 -0.01 0.15 0.16 -0.04 2.88 3.14 1xhxB1 ASN 72 HB3 0.02 -0.02 -0.01 -0.04 2.79 2.73 1xhxB1 ASN 72 HD21 -0.18 -0.10 -0.18 -0.04 7.03 6.53 1xhxB1 ASN 72 HD22 -0.21 0.17 -0.35 -0.04 7.74 7.30 1xhxB1 TRP 73 H 0.28 0.32 -0.33 -0.55 7.97 7.69 1xhxB1 TRP 73 HA 0.03 0.02 0.41 -0.75 4.62 4.33 1xhxB1 TRP 73 HB2 0.04 0.12 0.20 -0.04 3.23 3.54 1xhxB1 TRP 73 HB3 0.01 0.06 0.16 -0.04 3.23 3.42 1xhxB1 TRP 73 HD1 0.05 -0.05 -0.04 -0.04 7.22 7.14 1xhxB1 TRP 73 HE1 0.06 -0.12 -0.10 -0.04 10.20 10.00 1xhxB1 TRP 73 HE3 -0.08 0.05 -0.37 -0.04 7.59 7.16 1xhxB1 TRP 73 HZ2 0.07 -0.04 -0.05 -0.04 7.44 7.38 1xhxB1 TRP 73 HZ3 -0.07 0.06 -0.10 -0.04 7.13 6.97 1xhxB1 TRP 73 HH2 0.09 0.03 -0.09 -0.04 7.19 7.19 1xhxB1 LEU 74 H 0.28 0.55 -0.09 -0.55 8.37 8.57 1xhxB1 LEU 74 HA 0.24 0.04 0.26 -0.75 4.35 4.14 1xhxB1 LEU 74 HB2 -0.10 0.05 -0.08 -0.04 1.64 1.48 1xhxB1 LEU 74 HB3 0.10 -0.02 -0.16 -0.04 1.64 1.52 1xhxB1 LEU 74 HG 0.08 0.06 -0.07 -0.04 1.64 1.67 1xhxB1 LEU 74 HD13 -0.31 -0.01 -0.18 -0.04 0.93 0.38 1xhxB1 LEU 74 HD23 -0.36 0.00 -0.10 -0.04 0.89 0.40 1xhxB1 GLU 75 H 0.09 0.38 -0.49 -0.55 8.60 8.03 1xhxB1 GLU 75 HA 0.19 0.29 0.50 -0.75 4.29 4.51 1xhxB1 GLU 75 HB2 0.05 0.16 0.06 -0.04 2.09 2.32 1xhxB1 GLU 75 HB3 0.06 -0.07 0.00 -0.04 1.99 1.94 1xhxB1 GLU 75 HG2 0.22 0.06 -0.09 -0.04 2.34 2.49 1xhxB1 GLU 75 HG3 0.09 -0.13 -0.12 -0.04 2.34 2.14 1xhxB1 ARG 76 H -0.08 0.39 -0.33 -0.55 8.46 7.89 1xhxB1 ARG 76 HA -0.07 0.10 0.74 -0.75 4.34 4.35 1xhxB1 ARG 76 HB2 -0.24 0.07 0.18 -0.04 1.90 1.86 1xhxB1 ARG 76 HB3 -0.15 -0.09 0.22 -0.04 1.80 1.74 1xhxB1 ARG 76 HG2 -0.05 -0.04 -0.02 -0.04 1.67 1.52 1xhxB1 ARG 76 HG3 -0.05 0.16 0.03 -0.04 1.67 1.77 1xhxB1 ARG 76 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.11 1xhxB1 ARG 76 HD3 -0.05 -0.07 0.04 -0.04 3.22 3.10 1xhxB1 ASN 77 H -0.04 0.27 -0.63 -0.55 8.53 7.58 1xhxB1 ASN 77 HA -0.18 0.07 0.50 -0.75 4.76 4.39 1xhxB1 ASN 77 HB2 -0.57 0.03 -0.06 -0.04 2.88 2.24 1xhxB1 ASN 77 HB3 -0.30 -0.06 0.18 -0.04 2.79 2.56 1xhxB1 ASN 77 HD21 -1.60 -0.16 -0.08 -0.04 7.03 5.16 1xhxB1 ASN 77 HD22 -1.81 0.43 -0.23 -0.04 7.74 6.09 1xhxB1 GLY 78 H -0.03 0.17 0.01 -0.55 8.43 8.04 1xhxB1 GLY 78 HA2 -0.06 -0.03 0.35 -0.51 4.01 3.76 1xhxB1 GLY 78 HA3 -0.15 0.07 0.52 -0.51 4.01 3.94 1xhxB1 PHE 79 H 0.32 0.19 -0.37 -0.55 8.34 7.93 1xhxB1 PHE 79 HA 0.09 0.42 0.69 -0.75 4.62 5.06 1xhxB1 PHE 79 HB2 0.22 0.10 -0.07 -0.04 3.15 3.36 1xhxB1 PHE 79 HB3 0.36 -0.10 -0.23 -0.04 3.06 3.05 1xhxB1 PHE 79 HD2 0.12 0.11 -0.14 -0.04 7.28 7.34 1xhxB1 PHE 79 HE2 0.15 -0.00 -0.02 -0.04 7.38 7.47 1xhxB1 PHE 79 HZ 0.12 -0.04 -0.01 -0.04 7.32 7.35 1xhxB1 LYS 80 H 0.18 0.35 0.21 -0.55 8.42 8.61 1xhxB1 LYS 80 HA 0.23 -0.01 0.47 -0.75 4.32 4.26 1xhxB1 LYS 80 HB2 0.08 -0.08 0.11 -0.04 1.87 1.94 1xhxB1 LYS 80 HB3 0.09 0.12 -0.14 -0.04 1.79 1.81 1xhxB1 LYS 80 HG2 0.02 0.12 -0.02 -0.04 1.46 1.53 1xhxB1 LYS 80 HG3 -0.01 0.09 -0.11 -0.04 1.46 1.39 1xhxB1 LYS 80 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.62 1xhxB1 LYS 80 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1xhxB1 LYS 80 HE2 -0.01 0.06 0.00 -0.04 2.99 3.00 1xhxB1 LYS 80 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1xhxB1 TRP 81 H 0.01 0.06 0.10 -0.55 7.97 7.59 1xhxB1 TRP 81 HA -1.08 0.30 0.51 -0.75 4.62 3.59 1xhxB1 TRP 81 HB2 -0.22 -0.01 0.10 -0.04 3.23 3.06 1xhxB1 TRP 81 HB3 -0.14 -0.01 0.06 -0.04 3.23 3.10 1xhxB1 TRP 81 HD1 0.16 -0.01 -0.07 -0.04 7.22 7.26 1xhxB1 TRP 81 HE1 0.01 -0.07 0.06 -0.04 10.20 10.15 1xhxB1 TRP 81 HE3 -0.08 0.06 -0.27 -0.04 7.59 7.26 1xhxB1 TRP 81 HZ2 -0.02 0.05 0.05 -0.04 7.44 7.47 1xhxB1 TRP 81 HZ3 -0.04 -0.01 0.03 -0.04 7.13 7.07 1xhxB1 TRP 81 HH2 -0.02 -0.00 0.06 -0.04 7.19 7.18 1xhxB1 SER 82 H -1.44 0.38 0.24 -0.55 8.46 7.09 1xhxB1 SER 82 HA -0.44 -0.05 0.50 -0.75 4.49 3.75 1xhxB1 SER 82 HB2 -0.19 -0.11 0.15 -0.04 3.95 3.76 1xhxB1 SER 82 HB3 -0.20 0.25 -0.16 -0.04 3.93 3.78 1xhxB1 ALA 83 H -0.83 0.13 0.16 -0.55 8.40 7.32 1xhxB1 ALA 83 HA -0.69 0.02 0.46 -0.75 4.34 3.37 1xhxB1 ALA 83 HB3 -0.09 -0.00 0.12 -0.04 1.41 1.40 1xhxB1 ASP 84 H -0.23 -0.00 -0.27 -0.55 8.40 7.35 1xhxB1 ASP 84 HA -0.08 0.11 0.59 -0.75 4.63 4.49 1xhxB1 ASP 84 HB2 -0.07 0.04 -0.16 -0.04 2.71 2.48 1xhxB1 ASP 84 HB3 -0.04 0.01 -0.02 -0.04 2.70 2.61 1xhxB1 GLY 85 H 0.04 0.11 0.03 -0.55 8.43 8.06 1xhxB1 GLY 85 HA2 -0.01 0.14 0.45 -0.51 4.01 4.08 1xhxB1 GLY 85 HA3 0.10 -0.04 0.27 -0.51 4.01 3.83 1xhxB1 LEU 86 H -0.02 0.40 0.04 -0.55 8.37 8.24 1xhxB1 LEU 86 HA 0.12 0.13 0.81 -0.75 4.35 4.65 1xhxB1 LEU 86 HB2 -0.04 0.06 -0.02 -0.04 1.64 1.60 1xhxB1 LEU 86 HB3 -0.00 0.07 -0.04 -0.04 1.64 1.62 1xhxB1 LEU 86 HG -0.04 -0.12 -0.43 -0.04 1.64 1.01 1xhxB1 LEU 86 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.78 1xhxB1 LEU 86 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 1xhxB1 PRO 87 HA 0.03 0.11 0.02 -0.51 4.44 4.08 1xhxB1 PRO 87 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 1xhxB1 PRO 87 HB3 0.01 0.11 0.18 -0.04 2.02 2.28 1xhxB1 PRO 87 HG2 0.05 -0.01 0.10 -0.04 2.03 2.13 1xhxB1 PRO 87 HG3 0.11 -0.10 0.12 -0.04 2.03 2.12 1xhxB1 PRO 87 HD2 0.04 0.08 0.14 -0.04 3.68 3.89 1xhxB1 PRO 87 HD3 0.16 0.12 0.17 -0.04 3.65 4.05 1xhxB1 ASN 88 H -0.01 0.20 0.36 -0.55 8.53 8.53 1xhxB1 ASN 88 HA -0.36 -0.04 0.45 -0.75 4.76 4.05 1xhxB1 ASN 88 HB2 -0.19 -0.09 -0.21 -0.04 2.88 2.35 1xhxB1 ASN 88 HB3 -0.39 0.15 0.28 -0.04 2.79 2.79 1xhxB1 ASN 88 HD21 -0.45 -0.04 0.03 -0.04 7.03 6.53 1xhxB1 ASN 88 HD22 -0.60 0.09 -0.04 -0.04 7.74 7.15 1xhxB1 THR 89 H 0.28 0.44 0.15 -0.55 8.28 8.60 1xhxB1 THR 89 HA 0.19 -0.08 0.75 -0.75 4.39 4.49 1xhxB1 THR 89 HB 0.00 0.09 0.05 -0.04 4.32 4.43 1xhxB1 THR 89 HG23 -0.19 -0.02 0.20 -0.04 1.22 1.17 1xhxB1 TYR 90 H -0.23 0.38 0.21 -0.55 8.29 8.10 1xhxB1 TYR 90 HA -0.03 0.16 0.75 -0.75 4.56 4.68 1xhxB1 TYR 90 HB2 -0.01 -0.02 -0.08 -0.04 3.06 2.91 1xhxB1 TYR 90 HB3 0.03 0.13 -0.25 -0.04 2.98 2.86 1xhxB1 TYR 90 HD2 0.15 0.08 -0.53 -0.04 7.15 6.81 1xhxB1 TYR 90 HE2 0.31 0.03 -0.29 -0.04 6.85 6.86 1xhxB1 ASN 91 H 0.02 0.70 0.43 -0.55 8.53 9.13 1xhxB1 ASN 91 HA -0.58 0.11 0.87 -0.75 4.76 4.40 1xhxB1 ASN 91 HB2 -0.25 0.18 -0.02 -0.04 2.88 2.75 1xhxB1 ASN 91 HB3 -0.09 -0.13 0.07 -0.04 2.79 2.59 1xhxB1 ASN 91 HD21 -0.03 0.01 0.03 -0.04 7.03 7.00 1xhxB1 ASN 91 HD22 -0.05 -0.09 -0.05 -0.04 7.74 7.51 1xhxB1 THR 92 H 0.22 0.29 0.23 -0.55 8.28 8.47 1xhxB1 THR 92 HA 0.10 0.17 0.79 -0.75 4.39 4.70 1xhxB1 THR 92 HB 0.01 -0.03 0.08 -0.04 4.32 4.35 1xhxB1 THR 92 HG23 0.33 -0.02 -0.25 -0.04 1.22 1.24 1xhxB1 ILE 93 H 0.05 0.54 0.27 -0.55 8.25 8.56 1xhxB1 ILE 93 HA 0.04 0.21 0.84 -0.75 4.18 4.51 1xhxB1 ILE 93 HB 0.12 -0.21 0.24 -0.04 1.89 2.00 1xhxB1 ILE 93 HG12 0.02 0.13 -0.04 -0.04 1.49 1.56 1xhxB1 ILE 93 HG13 0.05 -0.06 -0.41 -0.04 1.21 0.75 1xhxB1 ILE 93 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.73 1xhxB1 ILE 93 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 1xhxB1 ILE 94 H -0.04 0.34 0.05 -0.55 8.25 8.06 1xhxB1 ILE 94 HA -0.06 0.24 0.92 -0.75 4.18 4.52 1xhxB1 ILE 94 HB -0.28 0.12 0.12 -0.04 1.89 1.81 1xhxB1 ILE 94 HG12 -1.05 -0.05 -0.10 -0.04 1.49 0.25 1xhxB1 ILE 94 HG13 -0.36 -0.15 -0.49 -0.04 1.21 0.16 1xhxB1 ILE 94 HG23 -0.57 0.04 -0.25 -0.04 0.93 0.10 1xhxB1 ILE 94 HD13 -1.04 0.04 -0.12 -0.04 0.88 -0.28 1xhxB1 SER 95 H 0.13 0.61 0.22 -0.55 8.46 8.87 1xhxB1 SER 95 HA -0.02 0.24 0.37 -0.75 4.49 4.33 1xhxB1 SER 95 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 1xhxB1 SER 95 HB3 0.14 0.11 0.10 -0.04 3.93 4.24 1xhxB1 ARG 96 H -0.02 0.39 0.25 -0.55 8.46 8.53 1xhxB1 ARG 96 HA -0.05 0.05 0.32 -0.75 4.34 3.91 1xhxB1 ARG 96 HB2 -0.03 0.15 0.05 -0.04 1.90 2.03 1xhxB1 ARG 96 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.75 1xhxB1 ARG 96 HG2 -0.03 0.00 -0.08 -0.04 1.67 1.52 1xhxB1 ARG 96 HG3 -0.03 -0.01 -0.02 -0.04 1.67 1.57 1xhxB1 ARG 96 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1xhxB1 ARG 96 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 1xhxB1 MET 97 H -0.00 0.01 -0.28 -0.55 8.47 7.65 1xhxB1 MET 97 HA -0.02 0.18 0.45 -0.75 4.52 4.38 1xhxB1 MET 97 HB2 0.02 -0.08 -0.02 -0.04 2.15 2.03 1xhxB1 MET 97 HB3 0.00 0.05 0.09 -0.04 2.03 2.13 1xhxB1 MET 97 HG2 -0.01 -0.07 0.00 -0.04 2.63 2.52 1xhxB1 MET 97 HG3 -0.00 0.02 0.01 -0.04 2.56 2.55 1xhxB1 MET 97 HE3 -0.04 0.01 -0.25 -0.04 2.10 1.78 1xhxB1 GLY 98 H -0.03 0.47 -0.66 -0.55 8.43 7.68 1xhxB1 GLY 98 HA2 -0.04 0.06 0.15 -0.51 4.01 3.67 1xhxB1 GLY 98 HA3 0.02 0.18 0.59 -0.51 4.01 4.29 1xhxB1 GLN 99 H 0.10 -0.02 -0.13 -0.55 8.47 7.88 1xhxB1 GLN 99 HA 0.17 0.15 0.77 -0.75 4.36 4.70 1xhxB1 GLN 99 HB2 0.21 -0.09 0.07 -0.04 2.15 2.31 1xhxB1 GLN 99 HB3 -0.02 0.06 -0.07 -0.04 2.02 1.96 1xhxB1 GLN 99 HG2 0.02 0.05 -0.09 -0.04 2.40 2.35 1xhxB1 GLN 99 HG3 0.06 0.01 -0.16 -0.04 2.39 2.26 1xhxB1 GLN 99 HE21 0.04 0.02 -0.03 -0.04 6.97 6.96 1xhxB1 GLN 99 HE22 0.05 -0.00 -0.05 -0.04 7.69 7.64 1xhxB1 TRP 100 H 0.34 0.12 0.16 -0.55 7.97 8.05 1xhxB1 TRP 100 HA 0.12 0.23 0.92 -0.75 4.62 5.13 1xhxB1 TRP 100 HB2 -0.02 -0.18 0.01 -0.04 3.23 3.00 1xhxB1 TRP 100 HB3 0.04 0.02 -0.15 -0.04 3.23 3.10 1xhxB1 TRP 100 HD1 -0.05 0.09 -0.30 -0.04 7.22 6.92 1xhxB1 TRP 100 HE1 -0.17 0.07 -0.10 -0.04 10.20 9.95 1xhxB1 TRP 100 HE3 0.03 -0.06 -0.22 -0.04 7.59 7.30 1xhxB1 TRP 100 HZ2 0.25 0.02 -0.12 -0.04 7.44 7.55 1xhxB1 TRP 100 HZ3 0.03 0.02 -0.18 -0.04 7.13 6.97 1xhxB1 TRP 100 HH2 0.13 0.01 -0.28 -0.04 7.19 7.00 1xhxB1 TYR 101 H 0.35 0.65 0.41 -0.55 8.29 9.15 1xhxB1 TYR 101 HA 0.18 0.14 1.09 -0.75 4.56 5.21 1xhxB1 TYR 101 HB2 0.09 0.04 0.11 -0.04 3.06 3.26 1xhxB1 TYR 101 HB3 0.14 -0.01 0.02 -0.04 2.98 3.08 1xhxB1 TYR 101 HD2 0.07 0.04 -0.17 -0.04 7.15 7.05 1xhxB1 TYR 101 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 1xhxB1 MET 102 H 0.20 0.26 0.37 -0.55 8.47 8.76 1xhxB1 MET 102 HA 0.02 0.34 0.77 -0.75 4.52 4.90 1xhxB1 MET 102 HB2 0.09 0.12 -0.15 -0.04 2.15 2.18 1xhxB1 MET 102 HB3 0.08 -0.08 -0.09 -0.04 2.03 1.90 1xhxB1 MET 102 HG2 -0.15 -0.04 -0.38 -0.04 2.63 2.02 1xhxB1 MET 102 HG3 -0.55 0.06 -0.03 -0.04 2.56 1.99 1xhxB1 MET 102 HE3 -0.01 -0.01 -0.22 -0.04 2.10 1.82 1xhxB1 ILE 103 H -0.13 0.47 0.25 -0.55 8.25 8.29 1xhxB1 ILE 103 HA 0.04 0.27 0.99 -0.75 4.18 4.73 1xhxB1 ILE 103 HB -0.02 -0.07 0.19 -0.04 1.89 1.95 1xhxB1 ILE 103 HG12 0.13 0.09 -0.12 -0.04 1.49 1.55 1xhxB1 ILE 103 HG13 0.16 -0.13 -0.41 -0.04 1.21 0.79 1xhxB1 ILE 103 HG23 -0.04 0.02 -0.13 -0.04 0.93 0.74 1xhxB1 ILE 103 HD13 0.23 -0.01 -0.08 -0.04 0.88 0.97 1xhxB1 ASP 104 H -0.01 0.54 0.07 -0.55 8.40 8.46 1xhxB1 ASP 104 HA -0.23 0.13 0.82 -0.75 4.63 4.60 1xhxB1 ASP 104 HB2 -0.10 -0.03 -0.05 -0.04 2.71 2.49 1xhxB1 ASP 104 HB3 -0.07 -0.08 0.14 -0.04 2.70 2.65 1xhxB1 ILE 105 H -0.17 0.61 0.30 -0.55 8.25 8.44 1xhxB1 ILE 105 HA 0.06 0.23 0.98 -0.75 4.18 4.70 1xhxB1 ILE 105 HB -0.12 0.00 0.29 -0.04 1.89 2.02 1xhxB1 ILE 105 HG12 -0.11 0.01 -0.16 -0.04 1.49 1.19 1xhxB1 ILE 105 HG13 -0.12 0.02 -0.12 -0.04 1.21 0.96 1xhxB1 ILE 105 HG23 -0.15 0.02 -0.06 -0.04 0.93 0.69 1xhxB1 ILE 105 HD13 -0.19 -0.02 -0.10 -0.04 0.88 0.53 1xhxB1 CYS 106 H 0.07 0.21 -0.09 -0.55 8.50 8.13 1xhxB1 CYS 106 HA 0.09 0.04 0.46 -0.75 4.58 4.42 1xhxB1 CYS 106 HB2 0.02 -0.07 -0.14 -0.04 2.97 2.74 1xhxB1 CYS 106 HB3 0.03 0.09 -0.11 -0.04 2.97 2.93 1xhxB1 LEU 107 H 0.01 0.49 0.42 -0.55 8.37 8.75 1xhxB1 LEU 107 HA 0.13 0.03 0.88 -0.75 4.35 4.64 1xhxB1 LEU 107 HB2 0.01 0.11 0.20 -0.04 1.64 1.92 1xhxB1 LEU 107 HB3 0.04 -0.05 0.05 -0.04 1.64 1.64 1xhxB1 LEU 107 HG 0.07 0.06 0.07 -0.04 1.64 1.80 1xhxB1 LEU 107 HD13 0.04 0.01 0.07 -0.04 0.93 1.00 1xhxB1 LEU 107 HD23 0.32 -0.01 -0.00 -0.04 0.89 1.15 1xhxB1 GLY 108 H -0.10 0.46 0.29 -0.55 8.43 8.53 1xhxB1 GLY 108 HA2 0.05 0.05 0.32 -0.51 4.01 3.92 1xhxB1 GLY 108 HA3 0.01 0.10 0.42 -0.51 4.01 4.04 1xhxB1 TYR 109 H 0.23 0.16 0.16 -0.55 8.29 8.29 1xhxB1 TYR 109 HA -0.04 0.26 1.09 -0.75 4.56 5.11 1xhxB1 TYR 109 HB2 -0.03 -0.02 0.05 -0.04 3.06 3.02 1xhxB1 TYR 109 HB3 -0.03 -0.09 -0.19 -0.04 2.98 2.62 1xhxB1 TYR 109 HD2 -0.03 -0.05 -0.36 -0.04 7.15 6.67 1xhxB1 TYR 109 HE2 -0.03 0.29 -0.05 -0.04 6.85 7.02 1xhxB1 LYS 110 H 0.04 0.67 0.09 -0.55 8.42 8.67 1xhxB1 LYS 110 HA 0.03 0.13 0.86 -0.75 4.32 4.58 1xhxB1 LYS 110 HB2 -0.02 0.05 0.15 -0.04 1.87 2.01 1xhxB1 LYS 110 HB3 -0.00 0.00 0.10 -0.04 1.79 1.85 1xhxB1 LYS 110 HG2 0.00 0.02 -0.01 -0.04 1.46 1.44 1xhxB1 LYS 110 HG3 -0.02 0.00 -0.23 -0.04 1.46 1.17 1xhxB1 LYS 110 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.63 1xhxB1 LYS 110 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1xhxB1 LYS 110 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1xhxB1 LYS 110 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1xhxB1 GLY 111 H 0.04 0.17 -0.04 -0.55 8.43 8.05 1xhxB1 GLY 111 HA2 0.02 0.01 0.36 -0.51 4.01 3.90 1xhxB1 GLY 111 HA3 0.02 0.11 0.41 -0.51 4.01 4.03 1xhxB1 LYS 112 H 0.03 0.09 -0.02 -0.55 8.42 7.96 1xhxB1 LYS 112 HA 0.03 -0.00 0.29 -0.75 4.32 3.88 1xhxB1 LYS 112 HB2 0.00 -0.06 -0.08 -0.04 1.87 1.70 1xhxB1 LYS 112 HB3 0.02 0.26 -0.19 -0.04 1.79 1.84 1xhxB1 LYS 112 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 1xhxB1 LYS 112 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 1xhxB1 LYS 112 HD2 0.01 -0.02 0.10 -0.04 1.69 1.74 1xhxB1 LYS 112 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1xhxB1 LYS 112 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1xhxB1 LYS 112 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 1xhxB1 ARG 113 H 0.06 0.40 -1.06 -0.55 8.46 7.31 1xhxB1 ARG 113 HA 0.03 0.11 0.80 -0.75 4.34 4.53 1xhxB1 ARG 113 HB2 -0.02 0.09 0.09 -0.04 1.90 2.02 1xhxB1 ARG 113 HB3 -0.05 0.01 -0.03 -0.04 1.80 1.69 1xhxB1 ARG 113 HG2 0.00 -0.05 -0.04 -0.04 1.67 1.55 1xhxB1 ARG 113 HG3 0.01 0.25 0.11 -0.04 1.67 1.99 1xhxB1 ARG 113 HD2 -0.01 0.02 0.05 -0.04 3.22 3.24 1xhxB1 ARG 113 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1xhxB1 LYS 114 H -0.10 0.16 0.11 -0.55 8.42 8.04 1xhxB1 LYS 114 HA -0.82 0.05 0.50 -0.75 4.32 3.29 1xhxB1 LYS 114 HB2 -0.23 0.01 0.03 -0.04 1.87 1.63 1xhxB1 LYS 114 HB3 -0.29 -0.01 0.10 -0.04 1.79 1.55 1xhxB1 LYS 114 HG2 -0.35 -0.03 -0.35 -0.04 1.46 0.69 1xhxB1 LYS 114 HG3 -0.64 0.05 -0.18 -0.04 1.46 0.65 1xhxB1 LYS 114 HD2 -0.09 -0.02 -0.12 -0.04 1.69 1.42 1xhxB1 LYS 114 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 1xhxB1 LYS 114 HE2 0.11 0.01 -0.09 -0.04 2.99 2.98 1xhxB1 LYS 114 HE3 0.41 -0.02 -0.19 -0.04 2.99 3.15 1xhxB1 ILE 115 H -0.38 0.53 0.38 -0.55 8.25 8.23 1xhxB1 ILE 115 HA -0.26 0.13 0.78 -0.75 4.18 4.07 1xhxB1 ILE 115 HB -0.12 0.05 0.22 -0.04 1.89 1.99 1xhxB1 ILE 115 HG12 -0.12 -0.01 0.08 -0.04 1.49 1.40 1xhxB1 ILE 115 HG13 -0.07 -0.03 -0.04 -0.04 1.21 1.03 1xhxB1 ILE 115 HG23 -0.08 0.01 -0.04 -0.04 0.93 0.78 1xhxB1 ILE 115 HD13 -0.10 0.02 -0.16 -0.04 0.88 0.59 1xhxB1 HIS 116 H -0.19 0.29 0.19 -0.55 8.41 8.16 1xhxB1 HIS 116 HA -0.08 0.14 0.67 -0.75 4.63 4.60 1xhxB1 HIS 116 HB2 -0.08 -0.00 -0.18 -0.04 3.26 2.95 1xhxB1 HIS 116 HB3 -0.11 -0.08 -0.32 -0.04 3.20 2.65 1xhxB1 HIS 116 HD2 -0.09 0.07 -0.65 -0.04 6.97 6.26 1xhxB1 HIS 116 HE1 -0.04 -0.03 -0.13 -0.04 7.75 7.51 1xhxB1 THR 117 H -0.05 0.38 0.20 -0.55 8.28 8.26 1xhxB1 THR 117 HA -0.11 0.17 0.68 -0.75 4.39 4.39 1xhxB1 THR 117 HB -0.19 -0.03 0.10 -0.04 4.32 4.16 1xhxB1 THR 117 HG23 -0.32 -0.01 -0.08 -0.04 1.22 0.78 1xhxB1 VAL 118 H -0.19 0.59 0.23 -0.55 8.24 8.31 1xhxB1 VAL 118 HA -0.32 0.26 1.20 -0.75 4.13 4.52 1xhxB1 VAL 118 HB -0.22 -0.00 0.02 -0.04 2.12 1.88 1xhxB1 VAL 118 HG13 -0.75 -0.01 -0.15 -0.04 0.97 0.02 1xhxB1 VAL 118 HG23 -0.48 0.00 -0.23 -0.04 0.95 0.19 1xhxB1 ILE 119 H -0.32 0.37 0.29 -0.55 8.25 8.04 1xhxB1 ILE 119 HA -0.13 0.20 1.11 -0.75 4.18 4.60 1xhxB1 ILE 119 HB -0.01 -0.06 0.16 -0.04 1.89 1.93 1xhxB1 ILE 119 HG12 0.01 0.01 -0.19 -0.04 1.49 1.28 1xhxB1 ILE 119 HG13 -0.11 0.08 -0.21 -0.04 1.21 0.93 1xhxB1 ILE 119 HG23 0.27 -0.02 -0.13 -0.04 0.93 1.01 1xhxB1 ILE 119 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 1xhxB1 TYR 120 H -0.08 0.92 0.49 -0.55 8.29 9.07 1xhxB1 TYR 120 HA 0.06 0.35 1.10 -0.75 4.56 5.31 1xhxB1 TYR 120 HB2 -0.63 0.00 0.02 -0.04 3.06 2.41 1xhxB1 TYR 120 HB3 0.10 0.01 0.06 -0.04 2.98 3.11 1xhxB1 TYR 120 HD2 -0.25 0.08 -0.03 -0.04 7.15 6.91 1xhxB1 TYR 120 HE2 -0.00 0.00 -0.09 -0.04 6.85 6.71 1xhxB1 ASP 121 H 0.28 0.42 0.21 -0.55 8.40 8.76 1xhxB1 ASP 121 HA 0.20 0.16 1.00 -0.75 4.63 5.24 1xhxB1 ASP 121 HB2 0.12 -0.03 0.04 -0.04 2.71 2.80 1xhxB1 ASP 121 HB3 0.06 0.17 0.33 -0.04 2.70 3.21 1xhxB1 SER 122 H 0.30 0.37 0.11 -0.55 8.46 8.69 1xhxB1 SER 122 HA 0.23 0.13 0.34 -0.75 4.49 4.44 1xhxB1 SER 122 HB2 0.13 0.08 0.04 -0.04 3.95 4.16 1xhxB1 SER 122 HB3 0.29 -0.00 -0.04 -0.04 3.93 4.14 1xhxB1 LEU 123 H -0.03 -0.01 -0.55 -0.55 8.37 7.24 1xhxB1 LEU 123 HA -0.20 0.22 0.32 -0.75 4.35 3.94 1xhxB1 LEU 123 HB2 -0.39 0.15 0.02 -0.04 1.64 1.38 1xhxB1 LEU 123 HB3 -0.16 -0.07 -0.05 -0.04 1.64 1.33 1xhxB1 LEU 123 HG -0.18 0.01 -0.11 -0.04 1.64 1.32 1xhxB1 LEU 123 HD13 -0.31 0.04 -0.02 -0.04 0.93 0.59 1xhxB1 LEU 123 HD23 -0.19 0.01 0.03 -0.04 0.89 0.70 1xhxB1 LYS 124 H -0.01 0.55 -0.19 -0.55 8.42 8.21 1xhxB1 LYS 124 HA -0.08 0.05 0.52 -0.75 4.32 4.07 1xhxB1 LYS 124 HB2 0.04 0.23 0.19 -0.04 1.87 2.29 1xhxB1 LYS 124 HB3 0.02 -0.11 0.12 -0.04 1.79 1.77 1xhxB1 LYS 124 HG2 -0.16 -0.07 0.12 -0.04 1.46 1.32 1xhxB1 LYS 124 HG3 -0.33 -0.01 0.10 -0.04 1.46 1.17 1xhxB1 LYS 124 HD2 -0.21 -0.03 0.02 -0.04 1.69 1.42 1xhxB1 LYS 124 HD3 -0.17 0.02 -0.07 -0.04 1.68 1.41 1xhxB1 LYS 124 HE2 -1.34 0.01 -0.12 -0.04 2.99 1.50 1xhxB1 LYS 124 HE3 -0.35 -0.03 -0.06 -0.04 2.99 2.52 1xhxB1 LYS 125 H 0.03 0.21 -0.26 -0.55 8.42 7.85 1xhxB1 LYS 125 HA -0.02 -0.05 0.64 -0.75 4.32 4.14 1xhxB1 LYS 125 HB2 -0.03 0.00 0.09 -0.04 1.87 1.89 1xhxB1 LYS 125 HB3 -0.09 0.01 -0.09 -0.04 1.79 1.58 1xhxB1 LYS 125 HG2 -0.06 -0.05 -0.38 -0.04 1.46 0.93 1xhxB1 LYS 125 HG3 0.02 0.14 -0.16 -0.04 1.46 1.42 1xhxB1 LYS 125 HD2 -0.04 0.11 -0.10 -0.04 1.69 1.61 1xhxB1 LYS 125 HD3 -0.15 -0.14 -0.07 -0.04 1.68 1.28 1xhxB1 LYS 125 HE2 -0.81 -0.05 -0.08 -0.04 2.99 2.01 1xhxB1 LYS 125 HE3 -0.38 -0.06 -0.08 -0.04 2.99 2.43 1xhxB1 LEU 126 H 0.04 0.48 -0.04 -0.55 8.37 8.31 1xhxB1 LEU 126 HA 0.15 0.19 0.79 -0.75 4.35 4.73 1xhxB1 LEU 126 HB2 0.16 -0.03 0.16 -0.04 1.64 1.89 1xhxB1 LEU 126 HB3 0.17 -0.03 0.05 -0.04 1.64 1.79 1xhxB1 LEU 126 HG 0.01 -0.07 -0.34 -0.04 1.64 1.20 1xhxB1 LEU 126 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 1xhxB1 LEU 126 HD23 0.14 0.06 -0.11 -0.04 0.89 0.94 1xhxB1 PRO 127 HA -0.26 0.14 0.34 -0.51 4.44 4.15 1xhxB1 PRO 127 HB2 -1.08 -0.01 0.10 -0.04 2.28 1.24 1xhxB1 PRO 127 HB3 -0.37 -0.02 0.15 -0.04 2.02 1.74 1xhxB1 PRO 127 HG2 -0.20 0.00 0.01 -0.04 2.03 1.80 1xhxB1 PRO 127 HG3 -0.16 0.06 -0.03 -0.04 2.03 1.86 1xhxB1 PRO 127 HD2 -0.03 0.08 -0.01 -0.04 3.68 3.68 1xhxB1 PRO 127 HD3 -0.01 0.35 -0.32 -0.04 3.65 3.63 1xhxB1 PHE 128 H 0.13 0.81 0.31 -0.55 8.34 9.03 1xhxB1 PHE 128 HA 0.03 0.15 0.78 -0.75 4.62 4.82 1xhxB1 PHE 128 HB2 0.03 -0.04 -0.13 -0.04 3.15 2.97 1xhxB1 PHE 128 HB3 0.04 -0.04 0.07 -0.04 3.06 3.09 1xhxB1 PHE 128 HD2 0.05 -0.00 -0.20 -0.04 7.28 7.08 1xhxB1 PHE 128 HE2 0.07 0.01 -0.11 -0.04 7.38 7.31 1xhxB1 PHE 128 HZ 0.06 0.01 -0.09 -0.04 7.32 7.26 1xhxB1 PRO 129 HA 0.17 0.10 0.52 -0.51 4.44 4.72 1xhxB1 PRO 129 HB2 0.05 -0.15 0.11 -0.04 2.28 2.25 1xhxB1 PRO 129 HB3 0.04 0.04 0.16 -0.04 2.02 2.22 1xhxB1 PRO 129 HG2 0.04 0.07 0.11 -0.04 2.03 2.22 1xhxB1 PRO 129 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1xhxB1 PRO 129 HD2 0.17 0.08 0.23 -0.04 3.68 4.12 1xhxB1 PRO 129 HD3 0.11 0.24 0.23 -0.04 3.65 4.19 1xhxB1 VAL 130 H 0.08 0.16 0.22 -0.55 8.24 8.15 1xhxB1 VAL 130 HA -0.22 0.14 0.38 -0.75 4.13 3.68 1xhxB1 VAL 130 HB -0.04 -0.04 0.15 -0.04 2.12 2.15 1xhxB1 VAL 130 HG13 -0.11 0.02 -0.05 -0.04 0.97 0.78 1xhxB1 VAL 130 HG23 -0.14 0.01 0.13 -0.04 0.95 0.92 1xhxB1 LYS 131 H -0.01 0.06 -0.18 -0.55 8.42 7.73 1xhxB1 LYS 131 HA -0.03 0.14 0.47 -0.75 4.32 4.15 1xhxB1 LYS 131 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.85 1xhxB1 LYS 131 HB3 -0.01 0.07 0.02 -0.04 1.79 1.83 1xhxB1 LYS 131 HG2 -0.02 -0.10 0.05 -0.04 1.46 1.35 1xhxB1 LYS 131 HG3 -0.01 0.05 0.04 -0.04 1.46 1.49 1xhxB1 LYS 131 HD2 -0.00 0.05 0.01 -0.04 1.69 1.71 1xhxB1 LYS 131 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.57 1xhxB1 LYS 131 HE2 -0.03 -0.08 0.02 -0.04 2.99 2.85 1xhxB1 LYS 131 HE3 -0.02 0.02 0.05 -0.04 2.99 3.00 1xhxB1 LYS 132 H 0.02 0.11 -0.20 -0.55 8.42 7.79 1xhxB1 LYS 132 HA -0.00 0.07 0.40 -0.75 4.32 4.03 1xhxB1 LYS 132 HB2 0.05 -0.06 0.11 -0.04 1.87 1.93 1xhxB1 LYS 132 HB3 0.08 0.09 0.03 -0.04 1.79 1.96 1xhxB1 LYS 132 HG2 -0.06 0.01 -0.12 -0.04 1.46 1.25 1xhxB1 LYS 132 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1xhxB1 LYS 132 HD2 0.12 -0.03 0.04 -0.04 1.69 1.77 1xhxB1 LYS 132 HD3 0.19 0.03 -0.02 -0.04 1.68 1.84 1xhxB1 LYS 132 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 1xhxB1 LYS 132 HE3 0.12 0.02 -0.00 -0.04 2.99 3.09 1xhxB1 ILE 133 H -0.04 0.53 -0.21 -0.55 8.25 7.99 1xhxB1 ILE 133 HA -0.16 0.04 0.28 -0.75 4.18 3.60 1xhxB1 ILE 133 HB -0.24 0.07 0.01 -0.04 1.89 1.68 1xhxB1 ILE 133 HG12 -0.03 -0.04 -0.09 -0.04 1.49 1.29 1xhxB1 ILE 133 HG13 0.07 0.08 -0.21 -0.04 1.21 1.11 1xhxB1 ILE 133 HG23 -0.92 -0.01 -0.18 -0.04 0.93 -0.21 1xhxB1 ILE 133 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.74 1xhxB1 ALA 134 H -0.09 0.36 -0.36 -0.55 8.40 7.75 1xhxB1 ALA 134 HA -0.06 -0.00 0.39 -0.75 4.34 3.91 1xhxB1 ALA 134 HB3 -0.04 0.08 0.07 -0.04 1.41 1.47 1xhxB1 LYS 135 H -0.01 0.55 -0.02 -0.55 8.42 8.40 1xhxB1 LYS 135 HA 0.01 0.05 0.47 -0.75 4.32 4.10 1xhxB1 LYS 135 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1xhxB1 LYS 135 HB3 0.00 0.05 0.17 -0.04 1.79 1.97 1xhxB1 LYS 135 HG2 0.00 0.03 -0.29 -0.04 1.46 1.17 1xhxB1 LYS 135 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1xhxB1 LYS 135 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1xhxB1 LYS 135 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1xhxB1 LYS 135 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1xhxB1 LYS 135 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1xhxB1 ASP 136 H 0.04 0.65 -0.13 -0.55 8.40 8.42 1xhxB1 ASP 136 HA 0.01 0.06 0.50 -0.75 4.63 4.44 1xhxB1 ASP 136 HB2 0.11 0.07 0.05 -0.04 2.71 2.90 1xhxB1 ASP 136 HB3 -0.02 -0.05 -0.02 -0.04 2.70 2.57 1xhxB1 PHE 137 H 0.30 0.48 -0.23 -0.55 8.34 8.34 1xhxB1 PHE 137 HA -0.04 -0.02 0.66 -0.75 4.62 4.46 1xhxB1 PHE 137 HB2 -0.04 0.18 0.11 -0.04 3.15 3.37 1xhxB1 PHE 137 HB3 -0.02 -0.08 0.07 -0.04 3.06 2.98 1xhxB1 PHE 137 HD2 -0.06 -0.04 -0.06 -0.04 7.28 7.07 1xhxB1 PHE 137 HE2 -0.10 0.02 -0.06 -0.04 7.38 7.21 1xhxB1 PHE 137 HZ -0.00 0.01 -0.09 -0.04 7.32 7.20 1xhxB1 LYS 138 H 0.09 0.19 -0.49 -0.55 8.42 7.65 1xhxB1 LYS 138 HA 0.03 0.06 0.30 -0.75 4.32 3.96 1xhxB1 LYS 138 HB2 0.02 0.15 0.05 -0.04 1.87 2.05 1xhxB1 LYS 138 HB3 0.02 -0.07 0.19 -0.04 1.79 1.89 1xhxB1 LYS 138 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 1xhxB1 LYS 138 HG3 0.00 0.00 -0.33 -0.04 1.46 1.10 1xhxB1 LYS 138 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.53 1xhxB1 LYS 138 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1xhxB1 LYS 138 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1xhxB1 LYS 138 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 1xhxB1 LEU 139 H 0.05 0.62 0.10 -0.55 8.37 8.59 1xhxB1 LEU 139 HA 0.03 0.11 0.78 -0.75 4.35 4.52 1xhxB1 LEU 139 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.57 1xhxB1 LEU 139 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 1xhxB1 LEU 139 HG 0.14 -0.03 -0.28 -0.04 1.64 1.43 1xhxB1 LEU 139 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1xhxB1 LEU 139 HD23 0.09 0.02 -0.10 -0.04 0.89 0.86 1xhxB1 THR 140 H 0.01 0.11 0.09 -0.55 8.28 7.94 1xhxB1 THR 140 HA 0.00 0.03 0.29 -0.75 4.39 3.96 1xhxB1 THR 140 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 1xhxB1 THR 140 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 1xhxB1 VAL 141 H 0.00 0.22 0.14 -0.55 8.24 8.05 1xhxB1 VAL 141 HA -0.00 0.08 0.76 -0.75 4.13 4.22 1xhxB1 VAL 141 HB -0.01 0.11 -0.15 -0.04 2.12 2.02 1xhxB1 VAL 141 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.90 1xhxB1 VAL 141 HG23 0.01 0.02 -0.08 -0.04 0.95 0.85 1xhxB1 LEU 142 H 0.05 0.10 0.04 -0.55 8.37 8.02 1xhxB1 LEU 142 HA 0.03 0.06 0.48 -0.75 4.35 4.17 1xhxB1 LEU 142 HB2 0.21 -0.02 -0.04 -0.04 1.64 1.74 1xhxB1 LEU 142 HB3 0.05 0.07 -0.09 -0.04 1.64 1.63 1xhxB1 LEU 142 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 1xhxB1 LEU 142 HD13 -0.11 0.00 -0.19 -0.04 0.93 0.58 1xhxB1 LEU 142 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.75 1xhxB1 LYS 143 H 0.06 0.11 0.16 -0.55 8.42 8.20 1xhxB1 LYS 143 HA 0.06 0.10 0.60 -0.75 4.32 4.33 1xhxB1 LYS 143 HB2 0.05 -0.03 0.16 -0.04 1.87 2.00 1xhxB1 LYS 143 HB3 0.04 0.01 0.03 -0.04 1.79 1.83 1xhxB1 LYS 143 HG2 0.03 0.04 0.02 -0.04 1.46 1.50 1xhxB1 LYS 143 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 1xhxB1 LYS 143 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1xhxB1 LYS 143 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1xhxB1 LYS 143 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1xhxB1 LYS 143 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1xhxB1 GLY 144 H 0.06 0.18 0.20 -0.55 8.43 8.33 1xhxB1 GLY 144 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 1xhxB1 GLY 144 HA3 0.19 0.19 0.93 -0.51 4.01 4.81 1xhxB1 ASP 145 H -0.04 0.31 0.16 -0.55 8.40 8.28 1xhxB1 ASP 145 HA -0.84 0.06 0.41 -0.75 4.63 3.51 1xhxB1 ASP 145 HB2 -0.06 -0.03 -0.42 -0.04 2.71 2.15 1xhxB1 ASP 145 HB3 -0.03 0.10 -0.09 -0.04 2.70 2.64 1xhxB1 ILE 146 H -0.47 0.12 0.10 -0.55 8.25 7.46 1xhxB1 ILE 146 HA -0.04 0.04 0.46 -0.75 4.18 3.89 1xhxB1 ILE 146 HB -0.55 0.00 0.04 -0.04 1.89 1.34 1xhxB1 ILE 146 HG12 0.19 -0.03 -0.00 -0.04 1.49 1.61 1xhxB1 ILE 146 HG13 -0.20 -0.04 0.00 -0.04 1.21 0.93 1xhxB1 ILE 146 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 1xhxB1 ILE 146 HD13 0.06 0.03 -0.04 -0.04 0.88 0.88 1xhxB1 ASP 147 H -0.06 0.13 0.12 -0.55 8.40 8.04 1xhxB1 ASP 147 HA -0.03 0.11 0.59 -0.75 4.63 4.54 1xhxB1 ASP 147 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 1xhxB1 ASP 147 HB3 -0.04 0.02 0.17 -0.04 2.70 2.81 1xhxB1 TYR 148 H 0.13 0.27 0.16 -0.55 8.29 8.31 1xhxB1 TYR 148 HA 0.04 0.14 0.47 -0.75 4.56 4.45 1xhxB1 TYR 148 HB2 0.05 0.01 0.05 -0.04 3.06 3.13 1xhxB1 TYR 148 HB3 0.07 0.01 0.17 -0.04 2.98 3.18 1xhxB1 TYR 148 HD2 0.08 0.02 0.07 -0.04 7.15 7.27 1xhxB1 TYR 148 HE2 -0.00 -0.03 0.03 -0.04 6.85 6.81 1xhxB1 HIS 149 H 0.14 0.02 -0.53 -0.55 8.41 7.49 1xhxB1 HIS 149 HA 0.01 0.21 0.85 -0.75 4.63 4.94 1xhxB1 HIS 149 HB2 0.04 -0.02 -0.01 -0.04 3.26 3.22 1xhxB1 HIS 149 HB3 0.01 -0.01 0.12 -0.04 3.20 3.28 1xhxB1 HIS 149 HD2 -0.00 -0.01 0.07 -0.04 6.97 6.99 1xhxB1 HIS 149 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1xhxB1 LYS 150 H -0.14 0.36 -0.35 -0.55 8.42 7.74 1xhxB1 LYS 150 HA -0.21 0.07 0.65 -0.75 4.32 4.08 1xhxB1 LYS 150 HB2 -0.18 0.05 -0.02 -0.04 1.87 1.69 1xhxB1 LYS 150 HB3 -0.18 0.07 -0.00 -0.04 1.79 1.64 1xhxB1 LYS 150 HG2 -0.09 0.09 0.11 -0.04 1.46 1.53 1xhxB1 LYS 150 HG3 -0.04 -0.10 -0.37 -0.04 1.46 0.90 1xhxB1 LYS 150 HD2 -0.04 -0.06 -0.00 -0.04 1.69 1.55 1xhxB1 LYS 150 HD3 -0.06 0.02 0.02 -0.04 1.68 1.63 1xhxB1 LYS 150 HE2 -0.02 0.04 0.03 -0.04 2.99 2.99 1xhxB1 LYS 150 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 1xhxB1 GLU 151 H -0.19 0.10 0.10 -0.55 8.60 8.06 1xhxB1 GLU 151 HA -0.22 0.00 0.36 -0.75 4.29 3.68 1xhxB1 GLU 151 HB2 -0.14 -0.00 0.13 -0.04 2.09 2.03 1xhxB1 GLU 151 HB3 -0.14 0.02 0.05 -0.04 1.99 1.88 1xhxB1 GLU 151 HG2 -0.13 -0.03 -0.06 -0.04 2.34 2.07 1xhxB1 GLU 151 HG3 -0.11 -0.01 0.02 -0.04 2.34 2.20 1xhxB1 ARG 152 H -0.28 0.09 0.05 -0.55 8.46 7.77 1xhxB1 ARG 152 HA -0.67 0.18 0.79 -0.75 4.34 3.89 1xhxB1 ARG 152 HB2 -0.71 -0.07 0.13 -0.04 1.90 1.21 1xhxB1 ARG 152 HB3 -0.82 0.01 0.07 -0.04 1.80 1.01 1xhxB1 ARG 152 HG2 -2.32 0.01 -0.03 -0.04 1.67 -0.72 1xhxB1 ARG 152 HG3 -0.99 0.20 -0.45 -0.04 1.67 0.39 1xhxB1 ARG 152 HD2 -1.67 -0.02 -0.06 -0.04 3.22 1.43 1xhxB1 ARG 152 HD3 -3.08 -0.03 -0.07 -0.04 3.22 -0.00 1xhxB1 PRO 153 HA -0.02 -0.00 0.45 -0.51 4.44 4.36 1xhxB1 PRO 153 HB2 0.04 0.11 -0.06 -0.04 2.28 2.33 1xhxB1 PRO 153 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 1xhxB1 PRO 153 HG2 -0.00 0.06 0.01 -0.04 2.03 2.05 1xhxB1 PRO 153 HG3 -0.04 -0.00 0.00 -0.04 2.03 1.94 1xhxB1 PRO 153 HD2 0.03 0.12 0.09 -0.04 3.68 3.87 1xhxB1 PRO 153 HD3 -0.14 0.11 -0.26 -0.04 3.65 3.32 1xhxB1 VAL 154 H 0.03 0.07 0.17 -0.55 8.24 7.96 1xhxB1 VAL 154 HA 0.10 0.04 0.43 -0.75 4.13 3.94 1xhxB1 VAL 154 HB 0.05 -0.00 0.11 -0.04 2.12 2.24 1xhxB1 VAL 154 HG13 0.08 0.01 -0.04 -0.04 0.97 0.97 1xhxB1 VAL 154 HG23 0.06 0.01 0.09 -0.04 0.95 1.07 1xhxB1 GLY 155 H 0.13 0.14 0.25 -0.55 8.43 8.40 1xhxB1 GLY 155 HA2 0.09 -0.03 0.35 -0.51 4.01 3.91 1xhxB1 GLY 155 HA3 0.07 0.08 0.55 -0.51 4.01 4.19 1xhxB1 TYR 156 H 0.22 0.12 -0.04 -0.55 8.29 8.03 1xhxB1 TYR 156 HA -0.01 -0.01 0.33 -0.75 4.56 4.11 1xhxB1 TYR 156 HB2 -0.06 0.12 -0.06 -0.04 3.06 3.01 1xhxB1 TYR 156 HB3 0.04 -0.05 0.03 -0.04 2.98 2.96 1xhxB1 TYR 156 HD2 0.01 0.00 -0.05 -0.04 7.15 7.07 1xhxB1 TYR 156 HE2 -0.13 -0.09 -0.02 -0.04 6.85 6.58 1xhxB1 LYS 157 H -0.56 0.11 0.15 -0.55 8.42 7.57 1xhxB1 LYS 157 HA -0.22 0.13 0.77 -0.75 4.32 4.24 1xhxB1 LYS 157 HB2 -0.18 0.03 -0.01 -0.04 1.87 1.67 1xhxB1 LYS 157 HB3 -0.15 0.05 0.07 -0.04 1.79 1.72 1xhxB1 LYS 157 HG2 -0.27 -0.02 0.16 -0.04 1.46 1.29 1xhxB1 LYS 157 HG3 -0.34 -0.05 0.07 -0.04 1.46 1.10 1xhxB1 LYS 157 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.54 1xhxB1 LYS 157 HD3 -0.08 0.03 0.03 -0.04 1.68 1.62 1xhxB1 LYS 157 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 1xhxB1 LYS 157 HE3 -0.04 0.00 0.01 -0.04 2.99 2.93 1xhxB1 ILE 158 H -0.13 0.18 0.13 -0.55 8.25 7.88 1xhxB1 ILE 158 HA 0.06 -0.00 0.44 -0.75 4.18 3.92 1xhxB1 ILE 158 HB 0.04 -0.01 0.11 -0.04 1.89 2.00 1xhxB1 ILE 158 HG12 0.37 -0.00 0.03 -0.04 1.49 1.85 1xhxB1 ILE 158 HG13 0.10 0.04 0.07 -0.04 1.21 1.38 1xhxB1 ILE 158 HG23 0.19 0.04 -0.17 -0.04 0.93 0.95 1xhxB1 ILE 158 HD13 -0.01 0.00 0.01 -0.04 0.88 0.85 1xhxB1 THR 159 H 0.09 0.05 0.20 -0.55 8.28 8.07 1xhxB1 THR 159 HA -0.03 0.21 0.49 -0.75 4.39 4.31 1xhxB1 THR 159 HB 0.02 0.05 0.19 -0.04 4.32 4.53 1xhxB1 THR 159 HG23 0.06 0.04 0.11 -0.04 1.22 1.39 1xhxB1 PRO 160 HA -0.02 0.15 0.49 -0.51 4.44 4.55 1xhxB1 PRO 160 HB2 -0.03 -0.01 0.12 -0.04 2.28 2.31 1xhxB1 PRO 160 HB3 -0.06 0.08 0.09 -0.04 2.02 2.09 1xhxB1 PRO 160 HG2 -0.05 0.08 0.10 -0.04 2.03 2.12 1xhxB1 PRO 160 HG3 -0.08 0.11 0.08 -0.04 2.03 2.10 1xhxB1 PRO 160 HD2 -0.02 0.07 0.24 -0.04 3.68 3.94 1xhxB1 PRO 160 HD3 -0.04 0.21 0.23 -0.04 3.65 4.01 1xhxB1 GLU 161 H 0.01 0.18 -0.05 -0.55 8.60 8.19 1xhxB1 GLU 161 HA -0.09 0.10 0.38 -0.75 4.29 3.93 1xhxB1 GLU 161 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 1xhxB1 GLU 161 HB3 -0.07 0.05 -0.01 -0.04 1.99 1.92 1xhxB1 GLU 161 HG2 -0.00 0.07 0.04 -0.04 2.34 2.40 1xhxB1 GLU 161 HG3 -0.05 0.05 0.05 -0.04 2.34 2.35 1xhxB1 GLU 162 H 0.12 0.10 -0.27 -0.55 8.60 8.00 1xhxB1 GLU 162 HA 0.27 0.00 0.31 -0.75 4.29 4.12 1xhxB1 GLU 162 HB2 0.26 0.14 -0.05 -0.04 2.09 2.40 1xhxB1 GLU 162 HB3 0.35 0.02 0.04 -0.04 1.99 2.36 1xhxB1 GLU 162 HG2 0.22 -0.03 0.03 -0.04 2.34 2.52 1xhxB1 GLU 162 HG3 0.17 -0.10 0.06 -0.04 2.34 2.43 1xhxB1 TYR 163 H 0.18 0.27 -0.67 -0.55 8.29 7.53 1xhxB1 TYR 163 HA -0.01 0.04 0.38 -0.75 4.56 4.21 1xhxB1 TYR 163 HB2 -0.01 0.10 0.12 -0.04 3.06 3.22 1xhxB1 TYR 163 HB3 -0.02 0.18 0.21 -0.04 2.98 3.30 1xhxB1 TYR 163 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.03 1xhxB1 TYR 163 HE2 0.03 0.03 0.01 -0.04 6.85 6.88 1xhxB1 ALA 164 H 0.09 0.47 -0.01 -0.55 8.40 8.40 1xhxB1 ALA 164 HA -0.03 0.02 0.36 -0.75 4.34 3.94 1xhxB1 ALA 164 HB3 -0.13 0.04 0.10 -0.04 1.41 1.38 1xhxB1 TYR 165 H -0.07 0.48 -0.14 -0.55 8.29 8.01 1xhxB1 TYR 165 HA -0.04 -0.00 0.30 -0.75 4.56 4.07 1xhxB1 TYR 165 HB2 -0.00 0.07 0.05 -0.04 3.06 3.14 1xhxB1 TYR 165 HB3 -0.02 -0.04 -0.09 -0.04 2.98 2.79 1xhxB1 TYR 165 HD2 -0.00 -0.04 -0.18 -0.04 7.15 6.89 1xhxB1 TYR 165 HE2 0.00 0.08 -0.40 -0.04 6.85 6.48 1xhxB1 ILE 166 H 0.02 0.54 -0.32 -0.55 8.25 7.94 1xhxB1 ILE 166 HA -0.06 -0.03 0.35 -0.75 4.18 3.68 1xhxB1 ILE 166 HB -0.20 0.14 0.13 -0.04 1.89 1.91 1xhxB1 ILE 166 HG12 -0.12 -0.12 -0.08 -0.04 1.49 1.13 1xhxB1 ILE 166 HG13 -0.03 0.42 0.10 -0.04 1.21 1.66 1xhxB1 ILE 166 HG23 -0.18 -0.01 -0.22 -0.04 0.93 0.48 1xhxB1 ILE 166 HD13 -0.23 -0.02 -0.11 -0.04 0.88 0.48 1xhxB1 LYS 167 H -0.22 0.70 -0.03 -0.55 8.42 8.31 1xhxB1 LYS 167 HA -0.26 0.01 0.36 -0.75 4.32 3.67 1xhxB1 LYS 167 HB2 -0.44 0.03 0.05 -0.04 1.87 1.47 1xhxB1 LYS 167 HB3 -0.22 0.04 0.10 -0.04 1.79 1.66 1xhxB1 LYS 167 HG2 -0.34 -0.03 -0.16 -0.04 1.46 0.89 1xhxB1 LYS 167 HG3 -0.64 -0.02 -0.02 -0.04 1.46 0.74 1xhxB1 LYS 167 HD2 -0.43 -0.01 -0.05 -0.04 1.69 1.16 1xhxB1 LYS 167 HD3 -0.23 -0.02 -0.06 -0.04 1.68 1.34 1xhxB1 LYS 167 HE2 -0.40 -0.01 -0.04 -0.04 2.99 2.49 1xhxB1 LYS 167 HE3 -1.45 0.03 -0.04 -0.04 2.99 1.48 1xhxB1 ASN 168 H -0.09 0.80 -0.06 -0.55 8.53 8.64 1xhxB1 ASN 168 HA -0.09 0.02 0.37 -0.75 4.76 4.31 1xhxB1 ASN 168 HB2 -0.02 0.05 0.05 -0.04 2.88 2.92 1xhxB1 ASN 168 HB3 0.03 0.07 0.11 -0.04 2.79 2.95 1xhxB1 ASN 168 HD21 -0.03 0.44 0.11 -0.04 7.03 7.52 1xhxB1 ASN 168 HD22 -0.06 -0.07 0.13 -0.04 7.74 7.71 1xhxB1 ASP 169 H -0.04 0.59 -0.17 -0.55 8.40 8.23 1xhxB1 ASP 169 HA -0.07 -0.03 0.38 -0.75 4.63 4.16 1xhxB1 ASP 169 HB2 -0.06 0.19 0.17 -0.04 2.71 2.97 1xhxB1 ASP 169 HB3 -0.06 -0.09 -0.03 -0.04 2.70 2.49 1xhxB1 ILE 170 H -0.11 0.51 -0.17 -0.55 8.25 7.92 1xhxB1 ILE 170 HA -0.10 0.01 0.48 -0.75 4.18 3.81 1xhxB1 ILE 170 HB -0.08 0.05 -0.04 -0.04 1.89 1.78 1xhxB1 ILE 170 HG12 -0.14 0.26 0.15 -0.04 1.49 1.72 1xhxB1 ILE 170 HG13 -0.16 0.08 -0.05 -0.04 1.21 1.03 1xhxB1 ILE 170 HG23 -0.09 0.01 -0.23 -0.04 0.93 0.58 1xhxB1 ILE 170 HD13 -0.11 -0.05 -0.24 -0.04 0.88 0.44 1xhxB1 GLN 171 H -0.14 0.61 -0.15 -0.55 8.47 8.24 1xhxB1 GLN 171 HA -0.24 0.03 0.50 -0.75 4.36 3.89 1xhxB1 GLN 171 HB2 -0.19 0.09 0.08 -0.04 2.15 2.08 1xhxB1 GLN 171 HB3 -0.12 0.06 0.12 -0.04 2.02 2.04 1xhxB1 GLN 171 HG2 -0.07 -0.02 -0.11 -0.04 2.40 2.17 1xhxB1 GLN 171 HG3 -0.18 -0.05 0.07 -0.04 2.39 2.19 1xhxB1 GLN 171 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.88 1xhxB1 GLN 171 HE22 0.07 -0.03 -0.02 -0.04 7.69 7.68 1xhxB1 ILE 172 H -0.12 0.63 -0.09 -0.55 8.25 8.11 1xhxB1 ILE 172 HA -0.10 0.04 0.40 -0.75 4.18 3.77 1xhxB1 ILE 172 HB -0.13 0.08 0.16 -0.04 1.89 1.95 1xhxB1 ILE 172 HG12 -0.07 0.04 -0.00 -0.04 1.49 1.42 1xhxB1 ILE 172 HG13 -0.08 0.27 0.12 -0.04 1.21 1.48 1xhxB1 ILE 172 HG23 -0.17 0.00 -0.12 -0.04 0.93 0.60 1xhxB1 ILE 172 HD13 -0.06 -0.04 -0.03 -0.04 0.88 0.71 1xhxB1 ILE 173 H -0.16 0.35 -0.16 -0.55 8.25 7.73 1xhxB1 ILE 173 HA -0.21 0.04 0.40 -0.75 4.18 3.65 1xhxB1 ILE 173 HB -0.11 0.13 0.09 -0.04 1.89 1.95 1xhxB1 ILE 173 HG12 -0.23 0.19 0.15 -0.04 1.49 1.56 1xhxB1 ILE 173 HG13 -0.22 -0.10 0.07 -0.04 1.21 0.93 1xhxB1 ILE 173 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1xhxB1 ILE 173 HD13 -0.65 -0.02 -0.00 -0.04 0.88 0.16 1xhxB1 ALA 174 H -0.16 0.31 -0.50 -0.55 8.40 7.51 1xhxB1 ALA 174 HA -0.09 -0.05 0.42 -0.75 4.34 3.87 1xhxB1 ALA 174 HB3 -0.44 0.08 0.12 -0.04 1.41 1.12 1xhxB1 GLU 175 H -0.11 0.68 -0.02 -0.55 8.60 8.61 1xhxB1 GLU 175 HA 0.22 0.04 0.46 -0.75 4.29 4.26 1xhxB1 GLU 175 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 1xhxB1 GLU 175 HB3 0.09 -0.04 0.03 -0.04 1.99 2.03 1xhxB1 GLU 175 HG2 0.26 -0.05 0.04 -0.04 2.34 2.55 1xhxB1 GLU 175 HG3 -0.00 0.22 0.11 -0.04 2.34 2.63 1xhxB1 ALA 176 H -0.08 0.56 -0.08 -0.55 8.40 8.26 1xhxB1 ALA 176 HA 0.14 0.02 0.36 -0.75 4.34 4.11 1xhxB1 ALA 176 HB3 -0.36 0.00 0.04 -0.04 1.41 1.05 1xhxB1 LEU 177 H -0.02 0.54 -0.26 -0.55 8.37 8.08 1xhxB1 LEU 177 HA -0.07 0.02 0.40 -0.75 4.35 3.94 1xhxB1 LEU 177 HB2 0.04 0.17 0.17 -0.04 1.64 1.98 1xhxB1 LEU 177 HB3 0.25 -0.07 -0.06 -0.04 1.64 1.72 1xhxB1 LEU 177 HG -0.07 0.04 0.05 -0.04 1.64 1.62 1xhxB1 LEU 177 HD13 -0.14 -0.04 -0.08 -0.04 0.93 0.62 1xhxB1 LEU 177 HD23 -0.22 -0.02 -0.03 -0.04 0.89 0.58 1xhxB1 LEU 178 H 0.13 0.57 -0.14 -0.55 8.37 8.38 1xhxB1 LEU 178 HA 0.27 -0.06 0.32 -0.75 4.35 4.13 1xhxB1 LEU 178 HB2 0.21 0.18 0.15 -0.04 1.64 2.14 1xhxB1 LEU 178 HB3 0.15 0.12 0.17 -0.04 1.64 2.04 1xhxB1 LEU 178 HG 0.09 -0.05 -0.20 -0.04 1.64 1.44 1xhxB1 LEU 178 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 1xhxB1 LEU 178 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1xhxB1 ILE 179 H 0.12 0.47 -0.24 -0.55 8.25 8.05 1xhxB1 ILE 179 HA 0.09 -0.01 0.33 -0.75 4.18 3.84 1xhxB1 ILE 179 HB 0.14 0.20 0.10 -0.04 1.89 2.28 1xhxB1 ILE 179 HG12 0.09 -0.06 0.04 -0.04 1.49 1.52 1xhxB1 ILE 179 HG13 0.13 0.34 0.12 -0.04 1.21 1.75 1xhxB1 ILE 179 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.79 1xhxB1 ILE 179 HD13 0.19 -0.04 -0.01 -0.04 0.88 0.98 1xhxB1 GLN 180 H 0.03 0.36 -0.28 -0.55 8.47 8.04 1xhxB1 GLN 180 HA 0.00 0.04 0.50 -0.75 4.36 4.15 1xhxB1 GLN 180 HB2 -0.05 -0.02 0.08 -0.04 2.15 2.13 1xhxB1 GLN 180 HB3 -0.28 0.12 0.13 -0.04 2.02 1.95 1xhxB1 GLN 180 HG2 -0.27 0.25 -0.05 -0.04 2.40 2.29 1xhxB1 GLN 180 HG3 -0.09 -0.08 0.06 -0.04 2.39 2.25 1xhxB1 GLN 180 HE21 -0.05 0.04 -0.01 -0.04 6.97 6.91 1xhxB1 GLN 180 HE22 -0.08 -0.03 -0.01 -0.04 7.69 7.53 1xhxB1 PHE 181 H 0.04 0.56 -0.04 -0.55 8.34 8.35 1xhxB1 PHE 181 HA 0.01 0.02 0.24 -0.75 4.62 4.13 1xhxB1 PHE 181 HB2 0.00 0.08 0.08 -0.04 3.15 3.28 1xhxB1 PHE 181 HB3 0.01 -0.05 -0.08 -0.04 3.06 2.89 1xhxB1 PHE 181 HD2 -0.03 -0.01 -0.28 -0.04 7.28 6.92 1xhxB1 PHE 181 HE2 -0.17 -0.04 -0.10 -0.04 7.38 7.03 1xhxB1 PHE 181 HZ -0.31 -0.05 -0.11 -0.04 7.32 6.80 1xhxB1 LYS 182 H 0.15 0.69 -0.16 -0.55 8.42 8.55 1xhxB1 LYS 182 HA 0.10 -0.01 0.37 -0.75 4.32 4.03 1xhxB1 LYS 182 HB2 0.08 0.17 0.08 -0.04 1.87 2.17 1xhxB1 LYS 182 HB3 0.07 -0.05 0.01 -0.04 1.79 1.78 1xhxB1 LYS 182 HG2 0.06 -0.06 0.04 -0.04 1.46 1.46 1xhxB1 LYS 182 HG3 0.09 0.06 0.01 -0.04 1.46 1.57 1xhxB1 LYS 182 HD2 0.06 0.01 -0.07 -0.04 1.69 1.64 1xhxB1 LYS 182 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.66 1xhxB1 LYS 182 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1xhxB1 LYS 182 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1xhxB1 GLN 183 H 0.09 0.31 -0.71 -0.55 8.47 7.61 1xhxB1 GLN 183 HA 0.09 0.14 0.71 -0.75 4.36 4.55 1xhxB1 GLN 183 HB2 0.10 0.09 0.10 -0.04 2.15 2.39 1xhxB1 GLN 183 HB3 0.16 -0.05 0.16 -0.04 2.02 2.25 1xhxB1 GLN 183 HG2 0.11 -0.04 -0.06 -0.04 2.40 2.37 1xhxB1 GLN 183 HG3 0.09 0.22 0.02 -0.04 2.39 2.68 1xhxB1 GLN 183 HE21 0.13 -0.09 -0.08 -0.04 6.97 6.89 1xhxB1 GLN 183 HE22 0.09 0.31 -0.09 -0.04 7.69 7.96 1xhxB1 GLY 184 H 0.10 0.61 -0.35 -0.55 8.43 8.25 1xhxB1 GLY 184 HA2 0.10 0.02 0.29 -0.51 4.01 3.90 1xhxB1 GLY 184 HA3 0.08 0.07 0.46 -0.51 4.01 4.11 1xhxB1 LEU 185 H 0.04 0.37 -0.34 -0.55 8.37 7.89 1xhxB1 LEU 185 HA 0.00 0.05 0.60 -0.75 4.35 4.25 1xhxB1 LEU 185 HB2 -0.09 0.13 0.13 -0.04 1.64 1.76 1xhxB1 LEU 185 HB3 -0.07 -0.10 0.08 -0.04 1.64 1.50 1xhxB1 LEU 185 HG 0.06 0.10 -0.17 -0.04 1.64 1.59 1xhxB1 LEU 185 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1xhxB1 LEU 185 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1xhxB1 ASP 186 H 0.04 0.43 -0.15 -0.55 8.40 8.17 1xhxB1 ASP 186 HA -0.00 0.19 0.63 -0.75 4.63 4.70 1xhxB1 ASP 186 HB2 0.25 -0.03 0.11 -0.04 2.71 3.00 1xhxB1 ASP 186 HB3 0.30 0.01 -0.10 -0.04 2.70 2.87 1xhxB1 ARG 187 H -0.05 0.11 -0.39 -0.55 8.46 7.59 1xhxB1 ARG 187 HA 0.01 0.17 0.65 -0.75 4.34 4.42 1xhxB1 ARG 187 HB2 -0.02 0.07 -0.14 -0.04 1.90 1.76 1xhxB1 ARG 187 HB3 -0.00 -0.19 0.01 -0.04 1.80 1.58 1xhxB1 ARG 187 HG2 0.00 0.01 -0.18 -0.04 1.67 1.46 1xhxB1 ARG 187 HG3 -0.01 0.09 -0.37 -0.04 1.67 1.35 1xhxB1 ARG 187 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 1xhxB1 ARG 187 HD3 0.02 0.09 -0.13 -0.04 3.22 3.16 1xhxB1 MET 188 H -0.00 0.11 0.10 -0.55 8.47 8.13 1xhxB1 MET 188 HA -0.05 0.12 0.37 -0.75 4.52 4.21 1xhxB1 MET 188 HB2 -0.00 0.05 0.08 -0.04 2.15 2.23 1xhxB1 MET 188 HB3 0.08 -0.05 0.06 -0.04 2.03 2.08 1xhxB1 MET 188 HG2 0.24 -0.03 -0.12 -0.04 2.63 2.68 1xhxB1 MET 188 HG3 0.14 0.00 0.06 -0.04 2.56 2.72 1xhxB1 MET 188 HE3 0.16 -0.01 -0.07 -0.04 2.10 2.14 1xhxB1 THR 189 H 0.02 0.01 -0.13 -0.55 8.28 7.63 1xhxB1 THR 189 HA 0.04 0.39 0.78 -0.75 4.39 4.84 1xhxB1 THR 189 HB 0.06 0.06 0.12 -0.04 4.32 4.52 1xhxB1 THR 189 HG23 0.18 0.02 -0.17 -0.04 1.22 1.21 1xhxB1 ALA 190 H -0.00 0.58 0.27 -0.55 8.40 8.70 1xhxB1 ALA 190 HA -0.03 0.12 0.43 -0.75 4.34 4.11 1xhxB1 ALA 190 HB3 -0.01 0.07 0.13 -0.04 1.41 1.56 1xhxB1 GLY 191 H -0.00 0.09 -0.13 -0.55 8.43 7.85 1xhxB1 GLY 191 HA2 -0.02 0.25 0.44 -0.51 4.01 4.17 1xhxB1 GLY 191 HA3 -0.03 0.03 0.29 -0.51 4.01 3.80 1xhxB1 SER 192 H -0.01 0.05 -0.26 -0.55 8.46 7.69 1xhxB1 SER 192 HA -0.03 0.08 0.39 -0.75 4.49 4.17 1xhxB1 SER 192 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1xhxB1 SER 192 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 1xhxB1 ASP 193 H -0.02 0.43 -0.33 -0.55 8.40 7.94 1xhxB1 ASP 193 HA -0.01 -0.02 0.40 -0.75 4.63 4.25 1xhxB1 ASP 193 HB2 -0.04 0.13 0.14 -0.04 2.71 2.90 1xhxB1 ASP 193 HB3 -0.06 0.03 -0.03 -0.04 2.70 2.60 1xhxB1 SER 194 H -0.01 0.49 -0.19 -0.55 8.46 8.20 1xhxB1 SER 194 HA 0.05 0.06 0.51 -0.75 4.49 4.36 1xhxB1 SER 194 HB2 0.00 0.12 0.02 -0.04 3.95 4.05 1xhxB1 SER 194 HB3 0.04 -0.08 -0.08 -0.04 3.93 3.76 1xhxB1 LEU 195 H -0.01 0.61 -0.04 -0.55 8.37 8.39 1xhxB1 LEU 195 HA 0.06 0.01 0.37 -0.75 4.35 4.05 1xhxB1 LEU 195 HB2 -0.07 0.01 0.11 -0.04 1.64 1.65 1xhxB1 LEU 195 HB3 -0.04 0.07 0.11 -0.04 1.64 1.75 1xhxB1 LEU 195 HG -0.07 -0.02 -0.14 -0.04 1.64 1.37 1xhxB1 LEU 195 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 1xhxB1 LEU 195 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 1xhxB1 LYS 196 H 0.02 0.53 -0.27 -0.55 8.42 8.15 1xhxB1 LYS 196 HA -0.02 -0.01 0.40 -0.75 4.32 3.94 1xhxB1 LYS 196 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 1xhxB1 LYS 196 HB3 0.04 0.12 0.15 -0.04 1.79 2.05 1xhxB1 LYS 196 HG2 0.05 0.04 -0.17 -0.04 1.46 1.35 1xhxB1 LYS 196 HG3 0.01 -0.07 0.04 -0.04 1.46 1.39 1xhxB1 LYS 196 HD2 0.02 -0.09 -0.00 -0.04 1.69 1.57 1xhxB1 LYS 196 HD3 0.03 0.04 0.09 -0.04 1.68 1.80 1xhxB1 LYS 196 HE2 0.02 -0.08 0.01 -0.04 2.99 2.91 1xhxB1 LYS 196 HE3 0.04 -0.03 0.06 -0.04 2.99 3.02 1xhxB1 GLY 197 H 0.13 0.55 -0.15 -0.55 8.43 8.42 1xhxB1 GLY 197 HA2 0.26 0.02 0.41 -0.51 4.01 4.19 1xhxB1 GLY 197 HA3 0.35 0.09 0.33 -0.51 4.01 4.27 1xhxB1 PHE 198 H 0.30 0.62 -0.23 -0.55 8.34 8.48 1xhxB1 PHE 198 HA 0.26 -0.03 0.40 -0.75 4.62 4.49 1xhxB1 PHE 198 HB2 -0.49 0.00 0.08 -0.04 3.15 2.70 1xhxB1 PHE 198 HB3 0.01 0.21 0.16 -0.04 3.06 3.40 1xhxB1 PHE 198 HD2 0.17 -0.00 -0.02 -0.04 7.28 7.38 1xhxB1 PHE 198 HE2 0.48 0.04 -0.01 -0.04 7.38 7.85 1xhxB1 PHE 198 HZ -0.18 0.02 -0.09 -0.04 7.32 7.03 1xhxB1 LYS 199 H 0.10 0.52 -0.23 -0.55 8.42 8.24 1xhxB1 LYS 199 HA -0.17 -0.00 0.29 -0.75 4.32 3.68 1xhxB1 LYS 199 HB2 -0.09 0.21 0.17 -0.04 1.87 2.13 1xhxB1 LYS 199 HB3 -0.15 -0.15 -0.04 -0.04 1.79 1.41 1xhxB1 LYS 199 HG2 -0.82 -0.06 -0.04 -0.04 1.46 0.50 1xhxB1 LYS 199 HG3 -0.35 0.20 0.02 -0.04 1.46 1.29 1xhxB1 LYS 199 HD2 -0.25 0.00 -0.03 -0.04 1.69 1.37 1xhxB1 LYS 199 HD3 -0.37 -0.07 -0.01 -0.04 1.68 1.19 1xhxB1 LYS 199 HE2 -1.63 0.01 -0.05 -0.04 2.99 1.27 1xhxB1 LYS 199 HE3 -0.67 0.01 -0.09 -0.04 2.99 2.21 1xhxB1 ASP 200 H 0.09 0.50 -0.19 -0.55 8.40 8.25 1xhxB1 ASP 200 HA 0.03 -0.05 0.42 -0.75 4.63 4.27 1xhxB1 ASP 200 HB2 0.17 0.19 0.18 -0.04 2.71 3.21 1xhxB1 ASP 200 HB3 0.09 -0.05 0.04 -0.04 2.70 2.75 1xhxB1 ILE 201 H 0.14 0.40 -0.24 -0.55 8.25 8.00 1xhxB1 ILE 201 HA 0.05 0.09 0.51 -0.75 4.18 4.08 1xhxB1 ILE 201 HB 0.28 0.10 0.15 -0.04 1.89 2.37 1xhxB1 ILE 201 HG12 0.10 -0.02 -0.01 -0.04 1.49 1.51 1xhxB1 ILE 201 HG13 0.25 0.06 0.00 -0.04 1.21 1.47 1xhxB1 ILE 201 HG23 0.12 -0.03 -0.21 -0.04 0.93 0.77 1xhxB1 ILE 201 HD13 0.33 -0.02 -0.04 -0.04 0.88 1.11 1xhxB1 ILE 202 H -0.18 0.46 0.00 -0.55 8.25 7.98 1xhxB1 ILE 202 HA -0.10 0.18 0.91 -0.75 4.18 4.42 1xhxB1 ILE 202 HB -0.22 -0.07 0.15 -0.04 1.89 1.71 1xhxB1 ILE 202 HG12 -0.76 0.20 -0.00 -0.04 1.49 0.89 1xhxB1 ILE 202 HG13 -0.21 0.11 -0.29 -0.04 1.21 0.78 1xhxB1 ILE 202 HG23 -0.27 0.02 0.01 -0.04 0.93 0.64 1xhxB1 ILE 202 HD13 -0.30 -0.03 -0.10 -0.04 0.88 0.41 1xhxB1 THR 203 H -0.07 0.33 -0.35 -0.55 8.28 7.64 1xhxB1 THR 203 HA -0.03 0.14 0.42 -0.75 4.39 4.16 1xhxB1 THR 203 HB -0.02 -0.13 0.13 -0.04 4.32 4.26 1xhxB1 THR 203 HG23 -0.03 0.03 -0.25 -0.04 1.22 0.93 1xhxB1 THR 204 H -0.02 0.20 0.15 -0.55 8.28 8.06 1xhxB1 THR 204 HA -0.02 0.08 0.39 -0.75 4.39 4.09 1xhxB1 THR 204 HB -0.00 -0.02 0.09 -0.04 4.32 4.34 1xhxB1 THR 204 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 1xhxB1 LYS 205 H 0.00 0.07 -0.26 -0.55 8.42 7.67 1xhxB1 LYS 205 HA 0.03 0.09 0.40 -0.75 4.32 4.08 1xhxB1 LYS 205 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.90 1xhxB1 LYS 205 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 1xhxB1 LYS 205 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.24 1xhxB1 LYS 205 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 1xhxB1 LYS 205 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.63 1xhxB1 LYS 205 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 1xhxB1 LYS 205 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1xhxB1 LYS 205 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1xhxB1 LYS 206 H -0.03 0.24 -0.08 -0.55 8.42 8.00 1xhxB1 LYS 206 HA -0.08 0.02 0.43 -0.75 4.32 3.94 1xhxB1 LYS 206 HB2 -0.09 -0.03 0.17 -0.04 1.87 1.89 1xhxB1 LYS 206 HB3 -0.11 0.30 0.13 -0.04 1.79 2.07 1xhxB1 LYS 206 HG2 -0.25 -0.07 -0.12 -0.04 1.46 0.99 1xhxB1 LYS 206 HG3 -0.17 -0.06 0.06 -0.04 1.46 1.26 1xhxB1 LYS 206 HD2 -0.13 0.02 0.08 -0.04 1.69 1.61 1xhxB1 LYS 206 HD3 -0.19 0.06 0.05 -0.04 1.68 1.55 1xhxB1 LYS 206 HE2 -0.19 0.01 0.01 -0.04 2.99 2.79 1xhxB1 LYS 206 HE3 -0.29 -0.04 -0.02 -0.04 2.99 2.61 1xhxB1 PHE 207 H 0.09 0.45 -0.31 -0.55 8.34 8.02 1xhxB1 PHE 207 HA -0.25 0.01 0.32 -0.75 4.62 3.94 1xhxB1 PHE 207 HB2 -0.06 0.08 0.01 -0.04 3.15 3.14 1xhxB1 PHE 207 HB3 0.01 0.13 0.14 -0.04 3.06 3.29 1xhxB1 PHE 207 HD2 0.17 0.03 -0.18 -0.04 7.28 7.25 1xhxB1 PHE 207 HE2 0.47 0.01 -0.07 -0.04 7.38 7.74 1xhxB1 PHE 207 HZ 0.10 -0.04 -0.07 -0.04 7.32 7.27 1xhxB1 LYS 208 H 0.19 0.53 -0.11 -0.55 8.42 8.48 1xhxB1 LYS 208 HA 0.16 0.10 0.29 -0.75 4.32 4.12 1xhxB1 LYS 208 HB2 0.07 0.08 0.07 -0.04 1.87 2.05 1xhxB1 LYS 208 HB3 0.09 -0.06 0.06 -0.04 1.79 1.84 1xhxB1 LYS 208 HG2 0.24 -0.03 0.04 -0.04 1.46 1.66 1xhxB1 LYS 208 HG3 0.15 0.35 0.13 -0.04 1.46 2.05 1xhxB1 LYS 208 HD2 0.09 -0.02 0.02 -0.04 1.69 1.73 1xhxB1 LYS 208 HD3 0.08 -0.05 -0.01 -0.04 1.68 1.66 1xhxB1 LYS 208 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.89 1xhxB1 LYS 208 HE3 0.05 0.04 -0.00 -0.04 2.99 3.03 1xhxB1 LYS 209 H -0.05 0.23 -0.68 -0.55 8.42 7.36 1xhxB1 LYS 209 HA -0.02 0.06 0.60 -0.75 4.32 4.21 1xhxB1 LYS 209 HB2 -0.03 -0.00 0.08 -0.04 1.87 1.87 1xhxB1 LYS 209 HB3 -0.10 0.11 0.18 -0.04 1.79 1.95 1xhxB1 LYS 209 HG2 -0.04 -0.00 -0.19 -0.04 1.46 1.19 1xhxB1 LYS 209 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1xhxB1 LYS 209 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.58 1xhxB1 LYS 209 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 1xhxB1 LYS 209 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1xhxB1 LYS 209 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.95 1xhxB1 VAL 210 H -0.32 0.59 0.12 -0.55 8.24 8.08 1xhxB1 VAL 210 HA -0.06 0.05 0.68 -0.75 4.13 4.04 1xhxB1 VAL 210 HB -0.53 -0.08 0.10 -0.04 2.12 1.57 1xhxB1 VAL 210 HG13 -0.43 0.00 0.00 -0.04 0.97 0.51 1xhxB1 VAL 210 HG23 -1.27 0.06 -0.03 -0.04 0.95 -0.33 1xhxB1 PHE 211 H -0.32 0.53 -0.24 -0.55 8.34 7.76 1xhxB1 PHE 211 HA -0.80 0.10 0.88 -0.75 4.62 4.05 1xhxB1 PHE 211 HB2 -0.66 0.10 0.10 -0.04 3.15 2.65 1xhxB1 PHE 211 HB3 -0.24 0.03 0.06 -0.04 3.06 2.86 1xhxB1 PHE 211 HD2 -1.64 0.08 -0.07 -0.04 7.28 5.61 1xhxB1 PHE 211 HE2 0.23 0.03 -0.05 -0.04 7.38 7.54 1xhxB1 PHE 211 HZ -0.07 -0.04 -0.08 -0.04 7.32 7.09 1xhxB1 PRO 212 HA 0.09 0.09 0.47 -0.51 4.44 4.58 1xhxB1 PRO 212 HB2 0.10 0.06 0.00 -0.04 2.28 2.41 1xhxB1 PRO 212 HB3 0.07 0.06 0.10 -0.04 2.02 2.20 1xhxB1 PRO 212 HG2 0.23 0.03 -0.25 -0.04 2.03 2.00 1xhxB1 PRO 212 HG3 0.12 -0.13 -0.23 -0.04 2.03 1.75 1xhxB1 PRO 212 HD2 -0.08 0.15 -0.14 -0.04 3.68 3.57 1xhxB1 PRO 212 HD3 -0.01 0.25 -0.41 -0.04 3.65 3.44 1xhxB1 THR 213 H 0.10 0.04 0.20 -0.55 8.28 8.07 1xhxB1 THR 213 HA 0.12 0.14 0.52 -0.75 4.39 4.42 1xhxB1 THR 213 HB 0.07 -0.07 0.11 -0.04 4.32 4.39 1xhxB1 THR 213 HG23 0.05 0.00 -0.03 -0.04 1.22 1.20 1xhxB1 LEU 214 H 0.07 0.16 0.18 -0.55 8.37 8.24 1xhxB1 LEU 214 HA 0.07 0.20 0.92 -0.75 4.35 4.79 1xhxB1 LEU 214 HB2 0.03 -0.03 0.02 -0.04 1.64 1.63 1xhxB1 LEU 214 HB3 0.05 -0.14 0.08 -0.04 1.64 1.59 1xhxB1 LEU 214 HG 0.16 0.13 -0.12 -0.04 1.64 1.78 1xhxB1 LEU 214 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 1xhxB1 LEU 214 HD23 0.21 0.07 -0.25 -0.04 0.89 0.88 1xhxB1 SER 215 H 0.02 0.11 0.14 -0.55 8.46 8.19 1xhxB1 SER 215 HA 0.01 0.17 0.44 -0.75 4.49 4.35 1xhxB1 SER 215 HB2 -0.00 -0.07 0.19 -0.04 3.95 4.02 1xhxB1 SER 215 HB3 0.01 0.14 0.15 -0.04 3.93 4.18 1xhxB1 LEU 216 H -0.01 0.17 0.18 -0.55 8.37 8.16 1xhxB1 LEU 216 HA -0.04 0.17 0.48 -0.75 4.35 4.21 1xhxB1 LEU 216 HB2 -0.02 -0.07 0.18 -0.04 1.64 1.69 1xhxB1 LEU 216 HB3 -0.04 0.05 -0.00 -0.04 1.64 1.61 1xhxB1 LEU 216 HG -0.01 0.00 0.09 -0.04 1.64 1.68 1xhxB1 LEU 216 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1xhxB1 LEU 216 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87 1xhxB1 GLY 217 H -0.03 0.09 -0.02 -0.55 8.43 7.93 1xhxB1 GLY 217 HA2 -0.09 0.12 0.38 -0.51 4.01 3.91 1xhxB1 GLY 217 HA3 -0.05 0.08 0.26 -0.51 4.01 3.80 1xhxB1 LEU 218 H -0.04 0.03 -0.40 -0.55 8.37 7.41 1xhxB1 LEU 218 HA -0.06 0.11 0.42 -0.75 4.35 4.07 1xhxB1 LEU 218 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 1xhxB1 LEU 218 HB3 0.01 0.09 -0.06 -0.04 1.64 1.64 1xhxB1 LEU 218 HG -0.01 -0.10 0.00 -0.04 1.64 1.49 1xhxB1 LEU 218 HD13 0.01 0.00 0.05 -0.04 0.93 0.96 1xhxB1 LEU 218 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.80 1xhxB1 ASP 219 H -0.07 0.44 -0.20 -0.55 8.40 8.02 1xhxB1 ASP 219 HA -0.09 0.01 0.35 -0.75 4.63 4.14 1xhxB1 ASP 219 HB2 -0.08 0.14 0.15 -0.04 2.71 2.88 1xhxB1 ASP 219 HB3 -0.10 0.00 -0.03 -0.04 2.70 2.53 1xhxB1 LYS 220 H -0.19 0.39 -0.27 -0.55 8.42 7.80 1xhxB1 LYS 220 HA -0.34 0.04 0.37 -0.75 4.32 3.63 1xhxB1 LYS 220 HB2 -0.20 0.07 0.10 -0.04 1.87 1.80 1xhxB1 LYS 220 HB3 -0.33 0.05 0.10 -0.04 1.79 1.56 1xhxB1 LYS 220 HG2 -0.74 0.01 -0.15 -0.04 1.46 0.54 1xhxB1 LYS 220 HG3 -0.25 -0.01 0.01 -0.04 1.46 1.17 1xhxB1 LYS 220 HD2 -0.09 -0.02 -0.03 -0.04 1.69 1.50 1xhxB1 LYS 220 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.47 1xhxB1 LYS 220 HE2 0.18 0.02 -0.05 -0.04 2.99 3.09 1xhxB1 LYS 220 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1xhxB1 GLU 221 H -0.42 0.49 -0.14 -0.55 8.60 7.98 1xhxB1 GLU 221 HA -1.37 0.02 0.35 -0.75 4.29 2.54 1xhxB1 GLU 221 HB2 -0.26 0.08 0.08 -0.04 2.09 1.95 1xhxB1 GLU 221 HB3 -0.66 -0.04 -0.04 -0.04 1.99 1.21 1xhxB1 GLU 221 HG2 -0.47 -0.05 0.01 -0.04 2.34 1.79 1xhxB1 GLU 221 HG3 -0.25 0.33 0.11 -0.04 2.34 2.49 1xhxB1 VAL 222 H -0.23 0.51 -0.30 -0.55 8.24 7.67 1xhxB1 VAL 222 HA 0.02 0.01 0.37 -0.75 4.13 3.78 1xhxB1 VAL 222 HB -0.08 0.10 0.08 -0.04 2.12 2.18 1xhxB1 VAL 222 HG13 -0.02 -0.03 -0.30 -0.04 0.97 0.58 1xhxB1 VAL 222 HG23 0.14 0.04 -0.05 -0.04 0.95 1.03 1xhxB1 ARG 223 H -0.25 0.56 -0.11 -0.55 8.46 8.11 1xhxB1 ARG 223 HA -0.03 0.00 0.42 -0.75 4.34 3.98 1xhxB1 ARG 223 HB2 -0.24 0.14 0.18 -0.04 1.90 1.94 1xhxB1 ARG 223 HB3 -0.08 -0.04 0.06 -0.04 1.80 1.71 1xhxB1 ARG 223 HG2 -0.12 -0.07 0.05 -0.04 1.67 1.48 1xhxB1 ARG 223 HG3 -0.14 -0.01 0.02 -0.04 1.67 1.49 1xhxB1 ARG 223 HD2 -0.13 -0.02 0.04 -0.04 3.22 3.07 1xhxB1 ARG 223 HD3 -0.10 -0.01 0.06 -0.04 3.22 3.13 1xhxB1 TYR 224 H -0.39 0.33 -0.47 -0.55 8.29 7.21 1xhxB1 TYR 224 HA -0.12 0.01 0.42 -0.75 4.56 4.12 1xhxB1 TYR 224 HB2 -0.74 0.24 0.08 -0.04 3.06 2.60 1xhxB1 TYR 224 HB3 -0.37 -0.09 0.07 -0.04 2.98 2.55 1xhxB1 TYR 224 HD2 -1.33 0.00 -0.00 -0.04 7.15 5.77 1xhxB1 TYR 224 HE2 -0.32 -0.05 -0.06 -0.04 6.85 6.39 1xhxB1 ALA 225 H 0.05 0.42 -0.53 -0.55 8.40 7.80 1xhxB1 ALA 225 HA 0.13 0.31 0.84 -0.75 4.34 4.87 1xhxB1 ALA 225 HB3 0.10 -0.06 -0.05 -0.04 1.41 1.36 1xhxB1 TYR 226 H 0.16 0.43 -0.20 -0.55 8.29 8.12 1xhxB1 TYR 226 HA -0.01 0.04 0.71 -0.75 4.56 4.54 1xhxB1 TYR 226 HB2 -0.02 -0.06 0.10 -0.04 3.06 3.04 1xhxB1 TYR 226 HB3 0.00 0.12 0.15 -0.04 2.98 3.21 1xhxB1 TYR 226 HD2 0.02 -0.02 -0.16 -0.04 7.15 6.95 1xhxB1 TYR 226 HE2 0.05 -0.07 -0.07 -0.04 6.85 6.73 1xhxB1 ARG 227 H -0.89 0.33 0.29 -0.55 8.46 7.64 1xhxB1 ARG 227 HA -0.24 0.07 0.60 -0.75 4.34 4.02 1xhxB1 ARG 227 HB2 -0.14 -0.02 -0.00 -0.04 1.90 1.70 1xhxB1 ARG 227 HB3 -0.05 -0.02 0.08 -0.04 1.80 1.77 1xhxB1 ARG 227 HG2 -0.06 0.13 -0.60 -0.04 1.67 1.10 1xhxB1 ARG 227 HG3 -0.02 -0.08 -0.05 -0.04 1.67 1.49 1xhxB1 ARG 227 HD2 0.01 -0.10 0.07 -0.04 3.22 3.15 1xhxB1 ARG 227 HD3 -0.00 0.12 0.20 -0.04 3.22 3.49 1xhxB1 GLY 228 H -0.09 0.08 0.11 -0.55 8.43 7.99 1xhxB1 GLY 228 HA2 -0.05 0.12 0.58 -0.51 4.01 4.16 1xhxB1 GLY 228 HA3 0.05 -0.03 0.38 -0.51 4.01 3.90 1xhxB1 GLY 229 H 0.16 0.03 0.12 -0.55 8.43 8.20 1xhxB1 GLY 229 HA2 0.18 0.13 0.42 -0.51 4.01 4.23 1xhxB1 GLY 229 HA3 0.18 -0.04 0.31 -0.51 4.01 3.95 1xhxB1 PHE 230 H 0.25 0.16 0.17 -0.55 8.34 8.37 1xhxB1 PHE 230 HA 0.17 0.19 0.63 -0.75 4.62 4.85 1xhxB1 PHE 230 HB2 -0.02 0.06 0.09 -0.04 3.15 3.24 1xhxB1 PHE 230 HB3 0.00 -0.04 0.17 -0.04 3.06 3.16 1xhxB1 PHE 230 HD2 -0.20 -0.02 -0.12 -0.04 7.28 6.90 1xhxB1 PHE 230 HE2 -0.80 0.07 -0.11 -0.04 7.38 6.50 1xhxB1 PHE 230 HZ -0.98 0.05 -0.15 -0.04 7.32 6.21 1xhxB1 THR 231 H -0.01 0.32 0.14 -0.55 8.28 8.18 1xhxB1 THR 231 HA -0.22 0.32 0.91 -0.75 4.39 4.64 1xhxB1 THR 231 HB 0.06 -0.02 0.15 -0.04 4.32 4.47 1xhxB1 THR 231 HG23 0.04 -0.00 0.00 -0.04 1.22 1.22 1xhxB1 TRP 232 H -0.27 0.63 0.29 -0.55 7.97 8.07 1xhxB1 TRP 232 HA -0.06 0.10 0.74 -0.75 4.62 4.65 1xhxB1 TRP 232 HB2 -0.67 0.09 -0.30 -0.04 3.23 2.31 1xhxB1 TRP 232 HB3 -0.68 -0.05 -0.12 -0.04 3.23 2.35 1xhxB1 TRP 232 HD1 0.20 -0.02 0.02 -0.04 7.22 7.38 1xhxB1 TRP 232 HE1 0.14 -0.02 0.00 -0.04 10.20 10.29 1xhxB1 TRP 232 HE3 0.04 -0.09 -0.24 -0.04 7.59 7.25 1xhxB1 TRP 232 HZ2 0.12 -0.02 -0.02 -0.04 7.44 7.48 1xhxB1 TRP 232 HZ3 0.05 0.01 -0.27 -0.04 7.13 6.89 1xhxB1 TRP 232 HH2 0.05 0.06 -0.11 -0.04 7.19 7.15 1xhxB1 LEU 233 H -0.41 0.23 0.15 -0.55 8.37 7.79 1xhxB1 LEU 233 HA -0.27 0.18 1.00 -0.75 4.35 4.51 1xhxB1 LEU 233 HB2 0.06 -0.11 -0.14 -0.04 1.64 1.41 1xhxB1 LEU 233 HB3 -0.15 -0.02 0.05 -0.04 1.64 1.47 1xhxB1 LEU 233 HG -0.18 0.21 -0.40 -0.04 1.64 1.23 1xhxB1 LEU 233 HD13 -0.23 0.03 -0.09 -0.04 0.93 0.61 1xhxB1 LEU 233 HD23 -0.00 -0.01 -0.30 -0.04 0.89 0.54 1xhxB1 ASN 234 H -0.60 0.77 0.26 -0.55 8.53 8.41 1xhxB1 ASN 234 HA -1.01 0.01 0.48 -0.75 4.76 3.48 1xhxB1 ASN 234 HB2 -0.32 0.11 0.03 -0.04 2.88 2.66 1xhxB1 ASN 234 HB3 0.11 -0.03 0.17 -0.04 2.79 3.00 1xhxB1 ASN 234 HD21 -0.07 -0.03 0.00 -0.04 7.03 6.90 1xhxB1 ASN 234 HD22 0.09 0.37 0.03 -0.04 7.74 8.18 1xhxB1 ASP 235 H -0.13 0.16 0.24 -0.55 8.40 8.11 1xhxB1 ASP 235 HA -0.09 0.10 0.44 -0.75 4.63 4.33 1xhxB1 ASP 235 HB2 0.00 -0.03 0.15 -0.04 2.71 2.80 1xhxB1 ASP 235 HB3 -0.01 0.04 0.07 -0.04 2.70 2.75 1xhxB1 ARG 236 H -0.14 0.09 -0.09 -0.55 8.46 7.77 1xhxB1 ARG 236 HA -0.16 0.06 0.36 -0.75 4.34 3.84 1xhxB1 ARG 236 HB2 -0.45 0.04 0.07 -0.04 1.90 1.51 1xhxB1 ARG 236 HB3 -0.20 -0.03 0.10 -0.04 1.80 1.63 1xhxB1 ARG 236 HG2 -0.23 -0.13 0.00 -0.04 1.67 1.28 1xhxB1 ARG 236 HG3 -0.94 0.08 -0.16 -0.04 1.67 0.61 1xhxB1 ARG 236 HD2 -0.21 -0.05 0.01 -0.04 3.22 2.93 1xhxB1 ARG 236 HD3 -0.19 0.08 -0.01 -0.04 3.22 3.06 1xhxB1 PHE 237 H -0.10 0.23 -0.76 -0.55 8.34 7.17 1xhxB1 PHE 237 HA -0.02 0.19 0.87 -0.75 4.62 4.91 1xhxB1 PHE 237 HB2 -0.16 0.13 0.03 -0.04 3.15 3.10 1xhxB1 PHE 237 HB3 -0.06 -0.08 0.07 -0.04 3.06 2.95 1xhxB1 PHE 237 HD2 -0.08 0.02 0.01 -0.04 7.28 7.19 1xhxB1 PHE 237 HE2 -0.04 0.11 -0.08 -0.04 7.38 7.33 1xhxB1 PHE 237 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 1xhxB1 LYS 238 H -0.01 0.40 0.01 -0.55 8.42 8.27 1xhxB1 LYS 238 HA 0.05 0.03 0.43 -0.75 4.32 4.07 1xhxB1 LYS 238 HB2 -0.02 -0.07 0.16 -0.04 1.87 1.90 1xhxB1 LYS 238 HB3 -0.00 0.02 0.18 -0.04 1.79 1.94 1xhxB1 LYS 238 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.29 1xhxB1 LYS 238 HG3 0.01 0.15 0.08 -0.04 1.46 1.65 1xhxB1 LYS 238 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.62 1xhxB1 LYS 238 HD3 0.00 -0.05 0.04 -0.04 1.68 1.64 1xhxB1 LYS 238 HE2 0.00 -0.02 0.07 -0.04 2.99 3.00 1xhxB1 LYS 238 HE3 0.00 0.17 0.17 -0.04 2.99 3.30 1xhxB1 GLU 239 H 0.07 0.66 0.48 -0.55 8.60 9.27 1xhxB1 GLU 239 HA 0.06 -0.06 0.28 -0.75 4.29 3.82 1xhxB1 GLU 239 HB2 0.03 0.17 0.06 -0.04 2.09 2.31 1xhxB1 GLU 239 HB3 0.02 -0.06 0.23 -0.04 1.99 2.14 1xhxB1 GLU 239 HG2 -0.01 -0.07 0.14 -0.04 2.34 2.36 1xhxB1 GLU 239 HG3 0.01 -0.00 -0.12 -0.04 2.34 2.18 1xhxB1 LYS 240 H 0.13 0.46 -0.23 -0.55 8.42 8.23 1xhxB1 LYS 240 HA 0.09 0.12 0.96 -0.75 4.32 4.73 1xhxB1 LYS 240 HB2 0.17 0.03 -0.01 -0.04 1.87 2.03 1xhxB1 LYS 240 HB3 0.11 -0.02 -0.01 -0.04 1.79 1.83 1xhxB1 LYS 240 HG2 0.05 -0.06 -0.13 -0.04 1.46 1.28 1xhxB1 LYS 240 HG3 0.06 0.31 -0.45 -0.04 1.46 1.33 1xhxB1 LYS 240 HD2 -0.01 0.18 0.04 -0.04 1.69 1.86 1xhxB1 LYS 240 HD3 0.02 -0.11 0.01 -0.04 1.68 1.55 1xhxB1 LYS 240 HE2 -0.00 -0.09 -0.03 -0.04 2.99 2.82 1xhxB1 LYS 240 HE3 -0.01 0.07 -0.09 -0.04 2.99 2.92 1xhxB1 GLU 241 H 0.11 0.11 0.19 -0.55 8.60 8.46 1xhxB1 GLU 241 HA 0.17 0.19 0.79 -0.75 4.29 4.69 1xhxB1 GLU 241 HB2 0.13 0.01 0.13 -0.04 2.09 2.32 1xhxB1 GLU 241 HB3 0.09 -0.05 0.12 -0.04 1.99 2.11 1xhxB1 GLU 241 HG2 0.09 0.06 -0.02 -0.04 2.34 2.43 1xhxB1 GLU 241 HG3 0.30 0.02 0.02 -0.04 2.34 2.63 1xhxB1 ILE 242 H 0.14 0.73 0.46 -0.55 8.25 9.03 1xhxB1 ILE 242 HA 0.14 0.17 1.02 -0.75 4.18 4.75 1xhxB1 ILE 242 HB 0.15 -0.08 0.04 -0.04 1.89 1.97 1xhxB1 ILE 242 HG12 0.13 0.11 -0.02 -0.04 1.49 1.67 1xhxB1 ILE 242 HG13 0.24 0.13 -0.31 -0.04 1.21 1.23 1xhxB1 ILE 242 HG23 0.23 0.06 -0.24 -0.04 0.93 0.95 1xhxB1 ILE 242 HD13 0.05 -0.02 -0.17 -0.04 0.88 0.70 1xhxB1 GLY 243 H 0.13 0.08 0.12 -0.55 8.43 8.21 1xhxB1 GLY 243 HA2 0.09 0.15 0.61 -0.51 4.01 4.35 1xhxB1 GLY 243 HA3 0.09 -0.09 0.48 -0.51 4.01 3.98 1xhxB1 GLU 244 H 0.06 -0.01 0.19 -0.55 8.60 8.30 1xhxB1 GLU 244 HA 0.06 0.30 0.46 -0.75 4.29 4.35 1xhxB1 GLU 244 HB2 -0.01 -0.14 0.12 -0.04 2.09 2.01 1xhxB1 GLU 244 HB3 -0.05 0.04 0.03 -0.04 1.99 1.97 1xhxB1 GLU 244 HG2 0.10 0.11 0.17 -0.04 2.34 2.68 1xhxB1 GLU 244 HG3 0.05 -0.06 0.16 -0.04 2.34 2.44 1xhxB1 GLY 245 H -0.74 0.48 0.33 -0.55 8.43 7.95 1xhxB1 GLY 245 HA2 -0.36 0.18 0.61 -0.51 4.01 3.94 1xhxB1 GLY 245 HA3 -0.93 0.03 0.35 -0.51 4.01 2.95 1xhxB1 MET 246 H -0.29 0.63 0.36 -0.55 8.47 8.63 1xhxB1 MET 246 HA -0.27 0.07 1.00 -0.75 4.52 4.56 1xhxB1 MET 246 HB2 -0.42 0.05 0.10 -0.04 2.15 1.84 1xhxB1 MET 246 HB3 -0.22 -0.02 -0.03 -0.04 2.03 1.72 1xhxB1 MET 246 HG2 -0.14 0.13 -0.07 -0.04 2.63 2.51 1xhxB1 MET 246 HG3 -0.14 -0.08 -0.22 -0.04 2.56 2.08 1xhxB1 MET 246 HE3 -0.66 -0.03 -0.23 -0.04 2.10 1.15 1xhxB1 VAL 247 H -0.14 0.66 0.36 -0.55 8.24 8.57 1xhxB1 VAL 247 HA -0.09 0.32 1.19 -0.75 4.13 4.80 1xhxB1 VAL 247 HB -0.07 -0.07 0.03 -0.04 2.12 1.97 1xhxB1 VAL 247 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.66 1xhxB1 VAL 247 HG23 -0.40 -0.01 -0.24 -0.04 0.95 0.26 1xhxB1 PHE 248 H 0.26 0.59 0.37 -0.55 8.34 9.01 1xhxB1 PHE 248 HA 0.22 0.21 1.03 -0.75 4.62 5.33 1xhxB1 PHE 248 HB2 0.02 -0.02 0.10 -0.04 3.15 3.21 1xhxB1 PHE 248 HB3 0.39 0.01 -0.13 -0.04 3.06 3.30 1xhxB1 PHE 248 HD2 0.03 0.04 -0.35 -0.04 7.28 6.96 1xhxB1 PHE 248 HE2 -0.12 0.02 -0.18 -0.04 7.38 7.05 1xhxB1 PHE 248 HZ -0.27 -0.05 -0.15 -0.04 7.32 6.82 1xhxB1 ASP 249 H 0.38 0.68 0.33 -0.55 8.40 9.24 1xhxB1 ASP 249 HA 0.29 0.31 1.17 -0.75 4.63 5.65 1xhxB1 ASP 249 HB2 0.15 -0.03 0.06 -0.04 2.71 2.86 1xhxB1 ASP 249 HB3 0.09 0.07 -0.07 -0.04 2.70 2.74 1xhxB1 VAL 250 H -0.29 0.54 0.29 -0.55 8.24 8.24 1xhxB1 VAL 250 HA -0.49 0.20 0.42 -0.75 4.13 3.51 1xhxB1 VAL 250 HB -0.44 -0.17 0.05 -0.04 2.12 1.51 1xhxB1 VAL 250 HG13 -0.44 0.06 -0.32 -0.04 0.97 0.23 1xhxB1 VAL 250 HG23 -1.70 0.04 -0.07 -0.04 0.95 -0.82 1xhxB1 ASN 251 H -0.10 0.61 0.18 -0.55 8.53 8.66 1xhxB1 ASN 251 HA -0.02 0.02 0.53 -0.75 4.76 4.54 1xhxB1 ASN 251 HB2 -0.00 -0.05 0.14 -0.04 2.88 2.93 1xhxB1 ASN 251 HB3 -0.00 -0.00 -0.05 -0.04 2.79 2.69 1xhxB1 ASN 251 HD21 0.09 0.26 -0.31 -0.04 7.03 7.03 1xhxB1 ASN 251 HD22 0.09 0.26 -0.13 -0.04 7.74 7.91 1xhxB1 SER 252 H -0.03 0.18 0.18 -0.55 8.46 8.25 1xhxB1 SER 252 HA -0.02 -0.03 0.37 -0.75 4.49 4.06 1xhxB1 SER 252 HB2 -0.02 0.13 -0.10 -0.04 3.95 3.92 1xhxB1 SER 252 HB3 0.01 -0.08 0.10 -0.04 3.93 3.92 1xhxB1 LEU 253 H -0.15 0.15 -0.02 -0.55 8.37 7.80 1xhxB1 LEU 253 HA -0.25 0.15 0.22 -0.75 4.35 3.72 1xhxB1 LEU 253 HB2 -0.31 0.06 0.10 -0.04 1.64 1.45 1xhxB1 LEU 253 HB3 -0.47 -0.09 0.10 -0.04 1.64 1.14 1xhxB1 LEU 253 HG -0.66 -0.03 -0.30 -0.04 1.64 0.61 1xhxB1 LEU 253 HD13 -0.29 0.03 0.07 -0.04 0.93 0.69 1xhxB1 LEU 253 HD23 -0.45 -0.01 -0.11 -0.04 0.89 0.28 1xhxB1 TYR 254 H -0.19 0.08 -0.05 -0.55 8.29 7.57 1xhxB1 TYR 254 HA -0.19 0.13 0.59 -0.75 4.56 4.33 1xhxB1 TYR 254 HB2 -0.18 0.04 0.09 -0.04 3.06 2.97 1xhxB1 TYR 254 HB3 -0.39 -0.01 -0.02 -0.04 2.98 2.52 1xhxB1 TYR 254 HD2 -0.31 0.03 -0.04 -0.04 7.15 6.79 1xhxB1 TYR 254 HE2 -0.10 0.02 -0.05 -0.04 6.85 6.68 1xhxB1 PRO 255 HA 0.04 0.04 0.45 -0.51 4.44 4.46 1xhxB1 PRO 255 HB2 0.05 0.10 -0.00 -0.04 2.28 2.39 1xhxB1 PRO 255 HB3 0.11 0.07 0.07 -0.04 2.02 2.23 1xhxB1 PRO 255 HG2 0.07 0.05 -0.03 -0.04 2.03 2.08 1xhxB1 PRO 255 HG3 0.11 0.11 0.02 -0.04 2.03 2.23 1xhxB1 PRO 255 HD2 0.00 0.15 -0.35 -0.04 3.68 3.44 1xhxB1 PRO 255 HD3 0.10 -0.05 0.04 -0.04 3.65 3.70 1xhxB1 ALA 256 H -0.03 0.42 -0.51 -0.55 8.40 7.74 1xhxB1 ALA 256 HA 0.02 0.02 0.32 -0.75 4.34 3.94 1xhxB1 ALA 256 HB3 -0.08 0.07 0.04 -0.04 1.41 1.40 1xhxB1 GLN 257 H -0.03 0.32 -0.13 -0.55 8.47 8.09 1xhxB1 GLN 257 HA -0.07 0.06 0.51 -0.75 4.36 4.10 1xhxB1 GLN 257 HB2 0.05 0.01 0.16 -0.04 2.15 2.33 1xhxB1 GLN 257 HB3 0.08 -0.05 0.08 -0.04 2.02 2.09 1xhxB1 GLN 257 HG2 -0.07 0.29 0.17 -0.04 2.40 2.75 1xhxB1 GLN 257 HG3 0.10 -0.04 0.01 -0.04 2.39 2.42 1xhxB1 GLN 257 HE21 -0.07 0.01 -0.04 -0.04 6.97 6.82 1xhxB1 GLN 257 HE22 -0.14 0.19 0.07 -0.04 7.69 7.76 1xhxB1 MET 258 H -0.02 0.52 -0.12 -0.55 8.47 8.31 1xhxB1 MET 258 HA -0.02 0.03 0.35 -0.75 4.52 4.12 1xhxB1 MET 258 HB2 -0.12 0.11 0.10 -0.04 2.15 2.21 1xhxB1 MET 258 HB3 -0.66 -0.08 -0.00 -0.04 2.03 1.24 1xhxB1 MET 258 HG2 -0.77 -0.02 -0.03 -0.04 2.63 1.77 1xhxB1 MET 258 HG3 -0.18 0.03 0.02 -0.04 2.56 2.38 1xhxB1 MET 258 HE3 -0.88 -0.01 -0.11 -0.04 2.10 1.06 1xhxB1 TYR 259 H 0.17 0.34 -0.42 -0.55 8.29 7.83 1xhxB1 TYR 259 HA 0.14 -0.07 0.38 -0.75 4.56 4.24 1xhxB1 TYR 259 HB2 0.07 0.07 0.05 -0.04 3.06 3.21 1xhxB1 TYR 259 HB3 0.03 0.11 0.04 -0.04 2.98 3.11 1xhxB1 TYR 259 HD2 0.09 0.01 -0.13 -0.04 7.15 7.08 1xhxB1 TYR 259 HE2 0.07 0.00 0.01 -0.04 6.85 6.89 1xhxB1 SER 260 H 0.04 0.20 -0.14 -0.55 8.46 8.01 1xhxB1 SER 260 HA -0.06 0.25 0.97 -0.75 4.49 4.90 1xhxB1 SER 260 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.93 1xhxB1 SER 260 HB3 0.15 0.00 -0.17 -0.04 3.93 3.87 1xhxB1 ARG 261 H -0.16 0.47 0.17 -0.55 8.46 8.39 1xhxB1 ARG 261 HA -0.57 0.06 0.62 -0.75 4.34 3.70 1xhxB1 ARG 261 HB2 -0.48 0.10 0.03 -0.04 1.90 1.51 1xhxB1 ARG 261 HB3 -1.89 -0.04 0.07 -0.04 1.80 -0.11 1xhxB1 ARG 261 HG2 -0.37 0.03 0.15 -0.04 1.67 1.44 1xhxB1 ARG 261 HG3 -0.54 -0.08 0.07 -0.04 1.67 1.07 1xhxB1 ARG 261 HD2 -2.32 -0.04 0.05 -0.04 3.22 0.87 1xhxB1 ARG 261 HD3 -0.68 0.04 -0.05 -0.04 3.22 2.49 1xhxB1 LEU 262 H -0.37 0.08 0.12 -0.55 8.37 7.65 1xhxB1 LEU 262 HA 0.02 0.06 0.35 -0.75 4.35 4.04 1xhxB1 LEU 262 HB2 0.08 0.01 0.06 -0.04 1.64 1.75 1xhxB1 LEU 262 HB3 0.32 -0.04 0.11 -0.04 1.64 1.99 1xhxB1 LEU 262 HG 0.12 0.00 -0.24 -0.04 1.64 1.48 1xhxB1 LEU 262 HD13 0.08 0.00 -0.19 -0.04 0.93 0.78 1xhxB1 LEU 262 HD23 0.21 -0.00 -0.10 -0.04 0.89 0.96 1xhxB1 LEU 263 H 0.08 0.67 0.35 -0.55 8.37 8.92 1xhxB1 LEU 263 HA 0.13 0.15 0.94 -0.75 4.35 4.81 1xhxB1 LEU 263 HB2 0.17 0.00 0.09 -0.04 1.64 1.86 1xhxB1 LEU 263 HB3 0.20 0.03 0.04 -0.04 1.64 1.87 1xhxB1 LEU 263 HG 0.10 0.11 -0.53 -0.04 1.64 1.28 1xhxB1 LEU 263 HD13 0.25 -0.02 -0.08 -0.04 0.93 1.05 1xhxB1 LEU 263 HD23 0.34 0.02 -0.17 -0.04 0.89 1.04 1xhxB1 PRO 264 HA -0.01 0.38 0.69 -0.51 4.44 5.00 1xhxB1 PRO 264 HB2 -0.24 0.05 -0.08 -0.04 2.28 1.98 1xhxB1 PRO 264 HB3 -0.65 -0.04 0.01 -0.04 2.02 1.30 1xhxB1 PRO 264 HG2 0.01 -0.03 -0.21 -0.04 2.03 1.76 1xhxB1 PRO 264 HG3 -0.55 0.06 -0.06 -0.04 2.03 1.44 1xhxB1 PRO 264 HD2 0.04 0.06 0.20 -0.04 3.68 3.93 1xhxB1 PRO 264 HD3 -0.56 0.11 0.18 -0.04 3.65 3.33 1xhxB1 TYR 265 H -0.00 0.53 0.26 -0.55 8.29 8.52 1xhxB1 TYR 265 HA -0.01 0.12 0.56 -0.75 4.56 4.47 1xhxB1 TYR 265 HB2 -0.20 0.05 0.18 -0.04 3.06 3.05 1xhxB1 TYR 265 HB3 -0.03 0.02 -0.29 -0.04 2.98 2.64 1xhxB1 TYR 265 HD2 -0.08 0.05 -0.21 -0.04 7.15 6.87 1xhxB1 TYR 265 HE2 -0.08 0.05 -0.18 -0.04 6.85 6.60 1xhxB1 GLY 266 H -0.02 0.85 0.34 -0.55 8.43 9.06 1xhxB1 GLY 266 HA2 0.08 0.13 0.40 -0.51 4.01 4.11 1xhxB1 GLY 266 HA3 -0.03 0.01 0.54 -0.51 4.01 4.02 1xhxB1 GLU 267 H 0.08 0.08 0.20 -0.55 8.60 8.42 1xhxB1 GLU 267 HA 0.16 0.13 0.60 -0.75 4.29 4.43 1xhxB1 GLU 267 HB2 0.08 -0.01 0.14 -0.04 2.09 2.26 1xhxB1 GLU 267 HB3 0.07 -0.04 0.17 -0.04 1.99 2.14 1xhxB1 GLU 267 HG2 0.04 -0.08 0.03 -0.04 2.34 2.30 1xhxB1 GLU 267 HG3 0.04 0.19 -0.08 -0.04 2.34 2.45 1xhxB1 PRO 268 HA -0.24 0.29 0.67 -0.51 4.44 4.65 1xhxB1 PRO 268 HB2 -0.16 -0.09 -0.05 -0.04 2.28 1.93 1xhxB1 PRO 268 HB3 -0.82 0.03 -0.01 -0.04 2.02 1.17 1xhxB1 PRO 268 HG2 0.13 -0.07 0.01 -0.04 2.03 2.06 1xhxB1 PRO 268 HG3 0.34 0.12 -0.02 -0.04 2.03 2.43 1xhxB1 PRO 268 HD2 0.07 -0.02 0.22 -0.04 3.68 3.90 1xhxB1 PRO 268 HD3 0.21 0.28 0.31 -0.04 3.65 4.41 1xhxB1 ILE 269 H -0.24 0.57 0.36 -0.55 8.25 8.39 1xhxB1 ILE 269 HA -0.11 0.14 0.98 -0.75 4.18 4.44 1xhxB1 ILE 269 HB -0.40 -0.02 0.14 -0.04 1.89 1.57 1xhxB1 ILE 269 HG12 -0.17 -0.01 0.02 -0.04 1.49 1.29 1xhxB1 ILE 269 HG13 -0.24 0.08 -0.17 -0.04 1.21 0.83 1xhxB1 ILE 269 HG23 -0.13 -0.02 -0.17 -0.04 0.93 0.58 1xhxB1 ILE 269 HD13 -0.72 -0.01 -0.03 -0.04 0.88 0.07 1xhxB1 VAL 270 H -0.05 0.12 0.18 -0.55 8.24 7.94 1xhxB1 VAL 270 HA -0.09 0.26 0.81 -0.75 4.13 4.35 1xhxB1 VAL 270 HB -0.02 -0.04 0.11 -0.04 2.12 2.12 1xhxB1 VAL 270 HG13 -0.05 0.02 -0.03 -0.04 0.97 0.87 1xhxB1 VAL 270 HG23 -0.03 -0.00 0.01 -0.04 0.95 0.89 1xhxB1 PHE 271 H -0.38 0.45 0.31 -0.55 8.34 8.17 1xhxB1 PHE 271 HA -0.02 0.12 0.70 -0.75 4.62 4.66 1xhxB1 PHE 271 HB2 -0.03 0.07 -0.01 -0.04 3.15 3.14 1xhxB1 PHE 271 HB3 -0.04 0.04 -0.22 -0.04 3.06 2.80 1xhxB1 PHE 271 HD2 0.02 0.17 -0.52 -0.04 7.28 6.91 1xhxB1 PHE 271 HE2 0.11 0.08 -0.43 -0.04 7.38 7.09 1xhxB1 PHE 271 HZ 0.18 0.02 -0.17 -0.04 7.32 7.31 1xhxB1 GLU 272 H 0.17 0.15 0.14 -0.55 8.60 8.51 1xhxB1 GLU 272 HA 0.03 0.15 1.01 -0.75 4.29 4.73 1xhxB1 GLU 272 HB2 0.05 -0.06 0.07 -0.04 2.09 2.10 1xhxB1 GLU 272 HB3 0.06 0.01 0.01 -0.04 1.99 2.02 1xhxB1 GLU 272 HG2 0.03 0.07 0.15 -0.04 2.34 2.55 1xhxB1 GLU 272 HG3 0.02 -0.01 0.09 -0.04 2.34 2.41 1xhxB1 GLY 273 H 0.06 0.71 0.38 -0.55 8.43 9.03 1xhxB1 GLY 273 HA2 0.09 0.33 0.31 -0.51 4.01 4.24 1xhxB1 GLY 273 HA3 0.08 -0.05 0.44 -0.51 4.01 3.97 1xhxB1 LYS 274 H 0.03 0.08 0.12 -0.55 8.42 8.10 1xhxB1 LYS 274 HA 0.02 0.03 0.50 -0.75 4.32 4.11 1xhxB1 LYS 274 HB2 -0.42 -0.07 0.07 -0.04 1.87 1.42 1xhxB1 LYS 274 HB3 -0.21 0.01 0.08 -0.04 1.79 1.63 1xhxB1 LYS 274 HG2 -0.35 0.29 -0.16 -0.04 1.46 1.21 1xhxB1 LYS 274 HG3 -1.06 -0.09 -0.00 -0.04 1.46 0.27 1xhxB1 LYS 274 HD2 -0.91 -0.05 -0.03 -0.04 1.69 0.67 1xhxB1 LYS 274 HD3 -0.30 -0.00 -0.03 -0.04 1.68 1.31 1xhxB1 LYS 274 HE2 -0.21 0.08 -0.05 -0.04 2.99 2.77 1xhxB1 LYS 274 HE3 -0.38 -0.04 -0.05 -0.04 2.99 2.47 1xhxB1 TYR 275 H 0.01 0.03 0.01 -0.55 8.29 7.79 1xhxB1 TYR 275 HA -1.10 0.07 0.21 -0.75 4.56 2.99 1xhxB1 TYR 275 HB2 -0.73 0.01 -0.07 -0.04 3.06 2.23 1xhxB1 TYR 275 HB3 -0.58 -0.04 -0.06 -0.04 2.98 2.25 1xhxB1 TYR 275 HD2 -0.71 -0.02 -0.21 -0.04 7.15 6.16 1xhxB1 TYR 275 HE2 0.01 0.01 -0.14 -0.04 6.85 6.69 1xhxB1 VAL 276 H -1.38 0.22 0.03 -0.55 8.24 6.55 1xhxB1 VAL 276 HA -0.43 0.11 0.79 -0.75 4.13 3.85 1xhxB1 VAL 276 HB -0.41 -0.03 0.04 -0.04 2.12 1.68 1xhxB1 VAL 276 HG13 -0.19 0.03 -0.16 -0.04 0.97 0.60 1xhxB1 VAL 276 HG23 -0.22 0.04 -0.16 -0.04 0.95 0.58 1xhxB1 TRP 277 H -0.09 0.11 0.02 -0.55 7.97 7.47 1xhxB1 TRP 277 HA -0.16 0.02 0.24 -0.75 4.62 3.97 1xhxB1 TRP 277 HB2 -0.05 0.02 0.08 -0.04 3.23 3.24 1xhxB1 TRP 277 HB3 -0.10 -0.01 0.06 -0.04 3.23 3.14 1xhxB1 TRP 277 HD1 -0.02 -0.01 -0.13 -0.04 7.22 7.02 1xhxB1 TRP 277 HE1 0.02 -0.01 -0.07 -0.04 10.20 10.10 1xhxB1 TRP 277 HE3 0.23 -0.00 -0.04 -0.04 7.59 7.74 1xhxB1 TRP 277 HZ2 0.06 -0.00 -0.03 -0.04 7.44 7.42 1xhxB1 TRP 277 HZ3 0.17 0.12 0.02 -0.04 7.13 7.39 1xhxB1 TRP 277 HH2 0.10 0.02 -0.02 -0.04 7.19 7.25 1xhxB1 ASP 278 H -0.92 0.25 -0.03 -0.55 8.40 7.16 1xhxB1 ASP 278 HA -0.48 0.10 0.77 -0.75 4.63 4.27 1xhxB1 ASP 278 HB2 -0.31 0.21 -0.07 -0.04 2.71 2.51 1xhxB1 ASP 278 HB3 -0.14 0.15 0.11 -0.04 2.70 2.78 1xhxB1 GLU 279 H -0.55 0.20 0.02 -0.55 8.60 7.73 1xhxB1 GLU 279 HA -0.52 0.09 0.34 -0.75 4.29 3.44 1xhxB1 GLU 279 HB2 0.14 0.01 0.09 -0.04 2.09 2.29 1xhxB1 GLU 279 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.95 1xhxB1 GLU 279 HG2 0.04 0.04 -0.11 -0.04 2.34 2.27 1xhxB1 GLU 279 HG3 0.22 0.01 0.05 -0.04 2.34 2.59 1xhxB1 ASP 280 H -0.14 0.02 -0.34 -0.55 8.40 7.39 1xhxB1 ASP 280 HA -0.14 0.15 0.62 -0.75 4.63 4.51 1xhxB1 ASP 280 HB2 0.10 -0.01 -0.03 -0.04 2.71 2.73 1xhxB1 ASP 280 HB3 -0.14 0.03 0.08 -0.04 2.70 2.63 1xhxB1 TYR 281 H -0.11 0.30 -0.45 -0.55 8.29 7.48 1xhxB1 TYR 281 HA -0.06 0.27 0.56 -0.75 4.56 4.58 1xhxB1 TYR 281 HB2 -0.07 -0.07 0.04 -0.04 3.06 2.91 1xhxB1 TYR 281 HB3 0.00 -0.07 0.01 -0.04 2.98 2.89 1xhxB1 TYR 281 HD2 -0.08 -0.12 -0.47 -0.04 7.15 6.45 1xhxB1 TYR 281 HE2 -0.07 0.06 -0.03 -0.04 6.85 6.78 1xhxB1 PRO 282 HA -0.23 -0.02 0.38 -0.51 4.44 4.06 1xhxB1 PRO 282 HB2 0.14 -0.02 -0.09 -0.04 2.28 2.27 1xhxB1 PRO 282 HB3 0.26 -0.04 0.05 -0.04 2.02 2.25 1xhxB1 PRO 282 HG2 0.03 -0.01 0.02 -0.04 2.03 2.04 1xhxB1 PRO 282 HG3 -0.09 0.20 0.05 -0.04 2.03 2.15 1xhxB1 PRO 282 HD2 -0.05 0.09 0.05 -0.04 3.68 3.73 1xhxB1 PRO 282 HD3 -0.16 0.08 -0.63 -0.04 3.65 2.91 1xhxB1 LEU 283 H 0.09 0.36 -0.23 -0.55 8.37 8.04 1xhxB1 LEU 283 HA 0.15 0.12 0.94 -0.75 4.35 4.80 1xhxB1 LEU 283 HB2 -0.09 0.06 -0.06 -0.04 1.64 1.50 1xhxB1 LEU 283 HB3 -0.34 -0.06 0.02 -0.04 1.64 1.22 1xhxB1 LEU 283 HG 0.03 -0.04 -0.28 -0.04 1.64 1.31 1xhxB1 LEU 283 HD13 -0.40 0.04 -0.32 -0.04 0.93 0.21 1xhxB1 LEU 283 HD23 0.23 0.01 -0.11 -0.04 0.89 0.99 1xhxB1 HIS 284 H 0.11 0.11 0.28 -0.55 8.41 8.36 1xhxB1 HIS 284 HA 0.46 0.33 0.70 -0.75 4.63 5.36 1xhxB1 HIS 284 HB2 0.19 0.05 0.01 -0.04 3.26 3.47 1xhxB1 HIS 284 HB3 -0.43 0.11 -0.30 -0.04 3.20 2.54 1xhxB1 HIS 284 HD2 0.22 0.05 -0.50 -0.04 6.97 6.70 1xhxB1 HIS 284 HE1 -0.04 0.02 -0.08 -0.04 7.75 7.61 1xhxB1 ILE 285 H 0.50 0.51 0.35 -0.55 8.25 9.07 1xhxB1 ILE 285 HA 0.11 0.21 0.93 -0.75 4.18 4.67 1xhxB1 ILE 285 HB 0.44 -0.05 0.10 -0.04 1.89 2.34 1xhxB1 ILE 285 HG12 0.07 -0.03 -0.10 -0.04 1.49 1.39 1xhxB1 ILE 285 HG13 0.52 -0.06 -0.26 -0.04 1.21 1.37 1xhxB1 ILE 285 HG23 0.37 0.00 -0.32 -0.04 0.93 0.95 1xhxB1 ILE 285 HD13 0.27 0.02 -0.06 -0.04 0.88 1.07 1xhxB1 GLN 286 H 0.13 0.88 0.31 -0.55 8.47 9.24 1xhxB1 GLN 286 HA 0.24 0.22 1.14 -0.75 4.36 5.20 1xhxB1 GLN 286 HB2 0.46 -0.05 -0.12 -0.04 2.15 2.41 1xhxB1 GLN 286 HB3 0.19 -0.02 0.05 -0.04 2.02 2.20 1xhxB1 GLN 286 HG2 0.38 -0.05 -0.17 -0.04 2.40 2.52 1xhxB1 GLN 286 HG3 0.17 0.10 -0.53 -0.04 2.39 2.09 1xhxB1 GLN 286 HE21 0.38 0.39 -0.11 -0.04 6.97 7.58 1xhxB1 GLN 286 HE22 0.15 0.15 -0.01 -0.04 7.69 7.93 1xhxB1 HIS 287 H -0.17 0.78 0.44 -0.55 8.41 8.92 1xhxB1 HIS 287 HA -0.88 0.27 1.00 -0.75 4.63 4.26 1xhxB1 HIS 287 HB2 -2.71 -0.02 0.09 -0.04 3.26 0.59 1xhxB1 HIS 287 HB3 -0.81 -0.10 0.36 -0.04 3.20 2.61 1xhxB1 HIS 287 HD2 -0.92 0.38 0.06 -0.04 6.97 6.45 1xhxB1 HIS 287 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 1xhxB1 ILE 288 H -0.18 0.79 0.44 -0.55 8.25 8.75 1xhxB1 ILE 288 HA -0.33 0.17 1.02 -0.75 4.18 4.29 1xhxB1 ILE 288 HB -0.32 0.03 0.03 -0.04 1.89 1.59 1xhxB1 ILE 288 HG12 -0.08 0.00 -0.11 -0.04 1.49 1.26 1xhxB1 ILE 288 HG13 -0.13 0.01 -0.58 -0.04 1.21 0.47 1xhxB1 ILE 288 HG23 0.06 0.03 -0.39 -0.04 0.93 0.59 1xhxB1 ILE 288 HD13 -0.11 -0.01 -0.20 -0.04 0.88 0.51 1xhxB1 ARG 289 H -0.24 0.51 0.41 -0.55 8.46 8.58 1xhxB1 ARG 289 HA -0.09 0.41 1.12 -0.75 4.34 5.03 1xhxB1 ARG 289 HB2 -0.15 -0.06 0.18 -0.04 1.90 1.83 1xhxB1 ARG 289 HB3 -0.08 0.02 0.07 -0.04 1.80 1.76 1xhxB1 ARG 289 HG2 -0.06 0.06 0.07 -0.04 1.67 1.70 1xhxB1 ARG 289 HG3 -0.23 -0.05 -0.24 -0.04 1.67 1.11 1xhxB1 ARG 289 HD2 -0.13 -0.03 -0.04 -0.04 3.22 2.98 1xhxB1 ARG 289 HD3 -0.06 0.00 -0.03 -0.04 3.22 3.09 1xhxB1 CYS 290 H -0.02 0.52 0.38 -0.55 8.50 8.83 1xhxB1 CYS 290 HA -0.04 0.31 0.54 -0.75 4.58 4.63 1xhxB1 CYS 290 HB2 -0.03 0.06 0.04 -0.04 2.97 2.99 1xhxB1 CYS 290 HB3 -0.10 -0.01 -0.38 -0.04 2.97 2.43 1xhxB1 GLU 291 H 0.05 0.69 0.34 -0.55 8.60 9.14 1xhxB1 GLU 291 HA -0.11 0.14 0.88 -0.75 4.29 4.45 1xhxB1 GLU 291 HB2 0.11 0.00 0.06 -0.04 2.09 2.22 1xhxB1 GLU 291 HB3 0.04 -0.07 0.06 -0.04 1.99 1.97 1xhxB1 GLU 291 HG2 -0.08 0.29 0.01 -0.04 2.34 2.51 1xhxB1 GLU 291 HG3 -0.03 -0.04 -0.16 -0.04 2.34 2.07 1xhxB1 PHE 292 H -0.40 0.07 0.24 -0.55 8.34 7.69 1xhxB1 PHE 292 HA 0.01 0.32 0.78 -0.75 4.62 4.98 1xhxB1 PHE 292 HB2 -0.07 0.08 -0.09 -0.04 3.15 3.03 1xhxB1 PHE 292 HB3 -0.13 0.08 -0.32 -0.04 3.06 2.65 1xhxB1 PHE 292 HD2 0.01 0.09 -0.48 -0.04 7.28 6.87 1xhxB1 PHE 292 HE2 0.01 -0.00 -0.41 -0.04 7.38 6.93 1xhxB1 PHE 292 HZ -0.03 0.04 -0.28 -0.04 7.32 7.01 1xhxB1 GLU 293 H 0.27 0.58 0.27 -0.55 8.60 9.18 1xhxB1 GLU 293 HA 0.29 0.13 1.02 -0.75 4.29 4.97 1xhxB1 GLU 293 HB2 0.27 -0.02 0.12 -0.04 2.09 2.42 1xhxB1 GLU 293 HB3 0.18 0.11 0.03 -0.04 1.99 2.27 1xhxB1 GLU 293 HG2 0.32 -0.10 -0.33 -0.04 2.34 2.19 1xhxB1 GLU 293 HG3 0.22 0.00 -0.04 -0.04 2.34 2.49 1xhxB1 LEU 294 H 0.28 0.69 0.35 -0.55 8.37 9.14 1xhxB1 LEU 294 HA -0.39 0.08 0.55 -0.75 4.35 3.83 1xhxB1 LEU 294 HB2 0.03 -0.01 0.26 -0.04 1.64 1.88 1xhxB1 LEU 294 HB3 0.05 -0.11 0.18 -0.04 1.64 1.72 1xhxB1 LEU 294 HG -0.10 0.21 -0.15 -0.04 1.64 1.55 1xhxB1 LEU 294 HD13 -0.58 0.04 -0.14 -0.04 0.93 0.21 1xhxB1 LEU 294 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 1xhxB1 LYS 295 H -0.27 0.65 0.35 -0.55 8.42 8.60 1xhxB1 LYS 295 HA -0.03 -0.01 0.55 -0.75 4.32 4.07 1xhxB1 LYS 295 HB2 -0.40 0.08 0.01 -0.04 1.87 1.52 1xhxB1 LYS 295 HB3 -0.06 0.03 -0.04 -0.04 1.79 1.67 1xhxB1 LYS 295 HG2 -0.11 -0.09 -0.09 -0.04 1.46 1.13 1xhxB1 LYS 295 HG3 -0.21 -0.08 -0.34 -0.04 1.46 0.78 1xhxB1 LYS 295 HD2 -0.71 0.22 -0.06 -0.04 1.69 1.09 1xhxB1 LYS 295 HD3 -0.22 -0.09 -0.05 -0.04 1.68 1.28 1xhxB1 LYS 295 HE2 -0.13 -0.16 -0.09 -0.04 2.99 2.57 1xhxB1 LYS 295 HE3 -0.19 0.17 -0.34 -0.04 2.99 2.58 1xhxB1 GLU 296 H 0.02 0.07 0.16 -0.55 8.60 8.30 1xhxB1 GLU 296 HA 0.02 0.01 0.42 -0.75 4.29 3.98 1xhxB1 GLU 296 HB2 0.02 0.00 0.15 -0.04 2.09 2.23 1xhxB1 GLU 296 HB3 0.01 -0.01 0.14 -0.04 1.99 2.10 1xhxB1 GLU 296 HG2 -0.00 0.04 -0.18 -0.04 2.34 2.15 1xhxB1 GLU 296 HG3 0.03 -0.03 0.06 -0.04 2.34 2.35 1xhxB1 GLY 297 H -0.04 0.10 0.20 -0.55 8.43 8.14 1xhxB1 GLY 297 HA2 -0.37 -0.03 0.32 -0.51 4.01 3.41 1xhxB1 GLY 297 HA3 -0.37 0.10 0.54 -0.51 4.01 3.77 1xhxB1 TYR 298 H -0.11 0.36 -0.04 -0.55 8.29 7.94 1xhxB1 TYR 298 HA -0.54 0.16 0.96 -0.75 4.56 4.39 1xhxB1 TYR 298 HB2 -0.31 0.17 0.07 -0.04 3.06 2.95 1xhxB1 TYR 298 HB3 -0.35 0.02 0.03 -0.04 2.98 2.64 1xhxB1 TYR 298 HD2 -0.93 0.00 -0.23 -0.04 7.15 5.96 1xhxB1 TYR 298 HE2 -0.33 -0.06 -0.09 -0.04 6.85 6.34 1xhxB1 ILE 299 H 0.02 0.12 0.11 -0.55 8.25 7.96 1xhxB1 ILE 299 HA -0.16 0.10 0.55 -0.75 4.18 3.92 1xhxB1 ILE 299 HB -0.22 -0.03 0.00 -0.04 1.89 1.61 1xhxB1 ILE 299 HG12 -0.13 0.02 -0.11 -0.04 1.49 1.22 1xhxB1 ILE 299 HG13 0.15 -0.01 -0.05 -0.04 1.21 1.26 1xhxB1 ILE 299 HG23 -1.25 0.03 -0.17 -0.04 0.93 -0.49 1xhxB1 ILE 299 HD13 -0.04 0.01 -0.21 -0.04 0.88 0.60 1xhxB1 PRO 300 HA -0.10 0.05 0.39 -0.51 4.44 4.27 1xhxB1 PRO 300 HB2 0.13 -0.04 -0.13 -0.04 2.28 2.19 1xhxB1 PRO 300 HB3 0.20 0.10 -0.27 -0.04 2.02 2.01 1xhxB1 PRO 300 HG2 0.31 0.01 0.01 -0.04 2.03 2.33 1xhxB1 PRO 300 HG3 0.12 0.07 0.01 -0.04 2.03 2.19 1xhxB1 PRO 300 HD2 -0.86 0.05 0.12 -0.04 3.68 2.95 1xhxB1 PRO 300 HD3 -0.08 0.18 0.25 -0.04 3.65 3.95 1xhxB1 THR 301 H 0.21 0.04 0.13 -0.55 8.28 8.11 1xhxB1 THR 301 HA -0.24 0.23 0.91 -0.75 4.39 4.54 1xhxB1 THR 301 HB -0.27 -0.04 -0.03 -0.04 4.32 3.95 1xhxB1 THR 301 HG23 -0.64 0.07 -0.26 -0.04 1.22 0.35 1xhxB1 ILE 302 H 0.16 0.04 0.07 -0.55 8.25 7.97 1xhxB1 ILE 302 HA -0.07 0.09 0.43 -0.75 4.18 3.87 1xhxB1 ILE 302 HB -0.36 -0.00 0.08 -0.04 1.89 1.56 1xhxB1 ILE 302 HG12 -0.55 0.04 -0.09 -0.04 1.49 0.85 1xhxB1 ILE 302 HG13 -0.73 -0.06 -0.03 -0.04 1.21 0.35 1xhxB1 ILE 302 HG23 -0.24 0.00 -0.27 -0.04 0.93 0.38 1xhxB1 ILE 302 HD13 -2.11 0.01 -0.17 -0.04 0.88 -1.42 1xhxB1 GLN 303 H 0.06 0.16 0.19 -0.55 8.47 8.33 1xhxB1 GLN 303 HA -0.02 0.20 0.92 -0.75 4.36 4.70 1xhxB1 GLN 303 HB2 0.14 0.03 0.01 -0.04 2.15 2.29 1xhxB1 GLN 303 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 1xhxB1 GLN 303 HG2 -0.01 0.32 -0.20 -0.04 2.40 2.47 1xhxB1 GLN 303 HG3 -0.23 -0.03 0.09 -0.04 2.39 2.18 1xhxB1 GLN 303 HE21 0.02 -0.12 0.04 -0.04 6.97 6.87 1xhxB1 GLN 303 HE22 -0.02 -0.02 0.05 -0.04 7.69 7.66 1xhxB1 ILE 304 H -0.04 0.46 0.31 -0.55 8.25 8.44 1xhxB1 ILE 304 HA 0.01 -0.00 0.46 -0.75 4.18 3.89 1xhxB1 ILE 304 HB -0.00 -0.01 0.13 -0.04 1.89 1.97 1xhxB1 ILE 304 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.42 1xhxB1 ILE 304 HG13 0.01 0.09 -0.03 -0.04 1.21 1.24 1xhxB1 ILE 304 HG23 -0.21 0.01 -0.12 -0.04 0.93 0.57 1xhxB1 ILE 304 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.66 1xhxB1 LYS 305 H 0.02 0.09 0.18 -0.55 8.42 8.15 1xhxB1 LYS 305 HA 0.07 0.08 0.63 -0.75 4.32 4.35 1xhxB1 LYS 305 HB2 0.03 -0.07 0.16 -0.04 1.87 1.95 1xhxB1 LYS 305 HB3 0.05 0.06 0.05 -0.04 1.79 1.92 1xhxB1 LYS 305 HG2 0.05 0.13 0.04 -0.04 1.46 1.63 1xhxB1 LYS 305 HG3 0.04 -0.07 0.16 -0.04 1.46 1.55 1xhxB1 LYS 305 HD2 0.02 -0.05 0.10 -0.04 1.69 1.72 1xhxB1 LYS 305 HD3 0.04 0.05 0.10 -0.04 1.68 1.83 1xhxB1 LYS 305 HE2 0.07 0.05 0.12 -0.04 2.99 3.18 1xhxB1 LYS 305 HE3 0.06 -0.04 0.12 -0.04 2.99 3.09 1xhxB1 ARG 306 H 0.11 0.18 0.19 -0.55 8.46 8.39 1xhxB1 ARG 306 HA 0.31 -0.03 0.46 -0.75 4.34 4.32 1xhxB1 ARG 306 HB2 0.12 -0.00 0.06 -0.04 1.90 2.03 1xhxB1 ARG 306 HB3 0.10 -0.00 0.20 -0.04 1.80 2.06 1xhxB1 ARG 306 HG2 0.10 0.09 -0.23 -0.04 1.67 1.59 1xhxB1 ARG 306 HG3 0.04 0.04 -0.06 -0.04 1.67 1.65 1xhxB1 ARG 306 HD2 0.06 -0.05 -0.01 -0.04 3.22 3.17 1xhxB1 ARG 306 HD3 0.08 0.01 0.02 -0.04 3.22 3.29 1xhxB1 SER 307 H 0.21 -0.00 0.16 -0.55 8.46 8.29 1xhxB1 SER 307 HA 0.09 0.21 0.85 -0.75 4.49 4.89 1xhxB1 SER 307 HB2 0.09 -0.38 0.25 -0.04 3.95 3.87 1xhxB1 SER 307 HB3 0.06 0.04 0.08 -0.04 3.93 4.07 1xhxB1 ARG 308 H 0.11 0.19 0.12 -0.55 8.46 8.32 1xhxB1 ARG 308 HA 0.14 0.19 0.74 -0.75 4.34 4.65 1xhxB1 ARG 308 HB2 0.08 0.01 0.14 -0.04 1.90 2.09 1xhxB1 ARG 308 HB3 0.09 0.02 0.19 -0.04 1.80 2.06 1xhxB1 ARG 308 HG2 0.07 0.05 -0.07 -0.04 1.67 1.68 1xhxB1 ARG 308 HG3 0.06 -0.04 0.03 -0.04 1.67 1.68 1xhxB1 ARG 308 HD2 0.04 0.00 0.03 -0.04 3.22 3.25 1xhxB1 ARG 308 HD3 0.05 0.01 0.04 -0.04 3.22 3.28 1xhxB1 PHE 309 H 0.21 0.05 -0.65 -0.55 8.34 7.40 1xhxB1 PHE 309 HA -0.15 0.16 0.63 -0.75 4.62 4.51 1xhxB1 PHE 309 HB2 -0.04 0.04 -0.03 -0.04 3.15 3.08 1xhxB1 PHE 309 HB3 -0.01 -0.17 0.07 -0.04 3.06 2.91 1xhxB1 PHE 309 HD2 -0.09 -0.03 -0.08 -0.04 7.28 7.04 1xhxB1 PHE 309 HE2 -0.07 -0.03 -0.02 -0.04 7.38 7.21 1xhxB1 PHE 309 HZ -0.05 0.06 -0.01 -0.04 7.32 7.28 1xhxB1 TYR 310 H -1.14 0.22 0.00 -0.55 8.29 6.83 1xhxB1 TYR 310 HA -0.29 0.12 0.45 -0.75 4.56 4.09 1xhxB1 TYR 310 HB2 -0.10 -0.29 0.17 -0.04 3.06 2.80 1xhxB1 TYR 310 HB3 -0.08 0.22 -0.26 -0.04 2.98 2.82 1xhxB1 TYR 310 HD2 -0.06 0.03 -0.29 -0.04 7.15 6.79 1xhxB1 TYR 310 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 1xhxB1 LYS 311 H 0.26 0.13 0.07 -0.55 8.42 8.33 1xhxB1 LYS 311 HA 0.03 -0.06 0.32 -0.75 4.32 3.86 1xhxB1 LYS 311 HB2 0.26 0.03 0.13 -0.04 1.87 2.24 1xhxB1 LYS 311 HB3 0.08 0.02 0.09 -0.04 1.79 1.94 1xhxB1 LYS 311 HG2 0.04 -0.00 0.09 -0.04 1.46 1.55 1xhxB1 LYS 311 HG3 0.02 -0.01 0.10 -0.04 1.46 1.53 1xhxB1 LYS 311 HD2 -0.05 0.02 0.02 -0.04 1.69 1.65 1xhxB1 LYS 311 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 1xhxB1 LYS 311 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 1xhxB1 LYS 311 HE3 -0.10 0.02 0.01 -0.04 2.99 2.88 1xhxB1 GLY 312 H -0.09 -0.02 -0.08 -0.55 8.43 7.70 1xhxB1 GLY 312 HA2 -0.00 -0.07 0.40 -0.51 4.01 3.82 1xhxB1 GLY 312 HA3 -0.09 0.14 0.64 -0.51 4.01 4.19 1xhxB1 ASN 313 H 0.01 0.03 0.14 -0.55 8.53 8.17 1xhxB1 ASN 313 HA -0.05 0.03 0.44 -0.75 4.76 4.44 1xhxB1 ASN 313 HB2 0.06 -0.03 0.20 -0.04 2.88 3.07 1xhxB1 ASN 313 HB3 -0.11 0.09 -0.03 -0.04 2.79 2.70 1xhxB1 ASN 313 HD21 0.10 0.06 0.04 -0.04 7.03 7.19 1xhxB1 ASN 313 HD22 0.14 -0.10 0.13 -0.04 7.74 7.87 1xhxB1 GLU 314 H -0.10 0.19 0.21 -0.55 8.60 8.36 1xhxB1 GLU 314 HA 0.07 0.17 0.97 -0.75 4.29 4.75 1xhxB1 GLU 314 HB2 0.27 0.12 -0.08 -0.04 2.09 2.37 1xhxB1 GLU 314 HB3 0.08 -0.08 0.11 -0.04 1.99 2.06 1xhxB1 GLU 314 HG2 0.09 0.02 -0.18 -0.04 2.34 2.23 1xhxB1 GLU 314 HG3 0.12 0.03 0.05 -0.04 2.34 2.50 1xhxB1 TYR 315 H 0.28 0.21 0.12 -0.55 8.29 8.35 1xhxB1 TYR 315 HA 0.13 0.31 0.90 -0.75 4.56 5.14 1xhxB1 TYR 315 HB2 0.19 -0.03 -0.06 -0.04 3.06 3.12 1xhxB1 TYR 315 HB3 0.13 -0.05 -0.43 -0.04 2.98 2.59 1xhxB1 TYR 315 HD2 0.20 0.01 -0.45 -0.04 7.15 6.87 1xhxB1 TYR 315 HE2 0.05 0.19 -0.10 -0.04 6.85 6.96 1xhxB1 LEU 316 H 0.21 0.56 0.16 -0.55 8.37 8.75 1xhxB1 LEU 316 HA 0.22 0.09 0.68 -0.75 4.35 4.59 1xhxB1 LEU 316 HB2 0.29 0.00 -0.03 -0.04 1.64 1.86 1xhxB1 LEU 316 HB3 0.37 -0.00 -0.09 -0.04 1.64 1.87 1xhxB1 LEU 316 HG 0.12 -0.02 -0.12 -0.04 1.64 1.58 1xhxB1 LEU 316 HD13 0.17 0.00 -0.15 -0.04 0.93 0.92 1xhxB1 LEU 316 HD23 0.09 0.02 -0.04 -0.04 0.89 0.92 1xhxB1 LYS 317 H 0.24 0.14 0.22 -0.55 8.42 8.47 1xhxB1 LYS 317 HA 0.29 0.16 0.68 -0.75 4.32 4.70 1xhxB1 LYS 317 HB2 0.17 -0.01 0.15 -0.04 1.87 2.14 1xhxB1 LYS 317 HB3 0.16 0.01 0.11 -0.04 1.79 2.04 1xhxB1 LYS 317 HG2 0.19 0.05 0.01 -0.04 1.46 1.67 1xhxB1 LYS 317 HG3 0.21 0.03 0.05 -0.04 1.46 1.71 1xhxB1 LYS 317 HD2 0.14 -0.01 0.06 -0.04 1.69 1.84 1xhxB1 LYS 317 HD3 0.14 0.00 0.04 -0.04 1.68 1.82 1xhxB1 LYS 317 HE2 0.22 0.02 0.04 -0.04 2.99 3.24 1xhxB1 LYS 317 HE3 0.22 0.03 0.05 -0.04 2.99 3.25 1xhxB1 SER 318 H 0.26 0.17 0.10 -0.55 8.46 8.45 1xhxB1 SER 318 HA 0.21 0.25 0.51 -0.75 4.49 4.70 1xhxB1 SER 318 HB2 0.02 0.13 0.34 -0.04 3.95 4.40 1xhxB1 SER 318 HB3 0.12 0.05 -0.18 -0.04 3.93 3.88 1xhxB1 SER 319 H -0.81 0.42 0.29 -0.55 8.46 7.81 1xhxB1 SER 319 HA -0.49 0.12 0.44 -0.75 4.49 3.81 1xhxB1 SER 319 HB2 -0.33 0.32 0.05 -0.04 3.95 3.95 1xhxB1 SER 319 HB3 -1.02 0.01 0.12 -0.04 3.93 3.00 1xhxB1 GLY 320 H -0.15 0.01 -0.33 -0.55 8.43 7.41 1xhxB1 GLY 320 HA2 -0.06 0.01 0.29 -0.51 4.01 3.74 1xhxB1 GLY 320 HA3 -0.06 0.09 0.31 -0.51 4.01 3.84 1xhxB1 GLY 321 H -0.09 0.04 -0.12 -0.55 8.43 7.71 1xhxB1 GLY 321 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.75 1xhxB1 GLY 321 HA3 -0.05 0.12 0.55 -0.51 4.01 4.12 1xhxB1 GLU 322 H -0.08 0.42 -0.55 -0.55 8.60 7.85 1xhxB1 GLU 322 HA -0.05 0.07 0.56 -0.75 4.29 4.12 1xhxB1 GLU 322 HB2 -0.06 0.14 0.05 -0.04 2.09 2.17 1xhxB1 GLU 322 HB3 -0.04 -0.06 0.15 -0.04 1.99 2.00 1xhxB1 GLU 322 HG2 -0.04 0.10 0.06 -0.04 2.34 2.43 1xhxB1 GLU 322 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.29 1xhxB1 ILE 323 H -0.04 0.13 0.17 -0.55 8.25 7.96 1xhxB1 ILE 323 HA -0.05 0.22 0.96 -0.75 4.18 4.55 1xhxB1 ILE 323 HB -0.02 -0.05 0.07 -0.04 1.89 1.85 1xhxB1 ILE 323 HG12 -0.04 0.05 -0.16 -0.04 1.49 1.30 1xhxB1 ILE 323 HG13 -0.03 -0.04 -0.15 -0.04 1.21 0.95 1xhxB1 ILE 323 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.72 1xhxB1 ILE 323 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.76 1xhxB1 ALA 324 H -0.00 0.70 0.37 -0.55 8.40 8.92 1xhxB1 ALA 324 HA 0.05 0.12 0.83 -0.75 4.34 4.59 1xhxB1 ALA 324 HB3 0.19 0.00 0.01 -0.04 1.41 1.57 1xhxB1 ASP 325 H 0.05 0.23 0.18 -0.55 8.40 8.31 1xhxB1 ASP 325 HA 0.01 0.23 1.03 -0.75 4.63 5.15 1xhxB1 ASP 325 HB2 0.05 -0.01 -0.01 -0.04 2.71 2.70 1xhxB1 ASP 325 HB3 0.07 -0.02 0.20 -0.04 2.70 2.91 1xhxB1 LEU 326 H 0.02 0.77 0.35 -0.55 8.37 8.96 1xhxB1 LEU 326 HA 0.19 0.24 1.09 -0.75 4.35 5.11 1xhxB1 LEU 326 HB2 0.01 -0.04 -0.08 -0.04 1.64 1.49 1xhxB1 LEU 326 HB3 0.06 0.06 -0.04 -0.04 1.64 1.68 1xhxB1 LEU 326 HG 0.05 -0.14 -0.58 -0.04 1.64 0.93 1xhxB1 LEU 326 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1xhxB1 LEU 326 HD23 0.03 0.03 -0.04 -0.04 0.89 0.87 1xhxB1 TRP 327 H 0.35 0.34 0.17 -0.55 7.97 8.29 1xhxB1 TRP 327 HA 0.13 0.23 0.86 -0.75 4.62 5.08 1xhxB1 TRP 327 HB2 0.10 0.09 -0.12 -0.04 3.23 3.27 1xhxB1 TRP 327 HB3 0.10 -0.01 -0.15 -0.04 3.23 3.13 1xhxB1 TRP 327 HD1 -0.12 -0.01 -0.24 -0.04 7.22 6.81 1xhxB1 TRP 327 HE1 -0.65 -0.02 -0.10 -0.04 10.20 9.40 1xhxB1 TRP 327 HE3 0.08 -0.00 -0.19 -0.04 7.59 7.44 1xhxB1 TRP 327 HZ2 -0.34 -0.02 -0.05 -0.04 7.44 6.99 1xhxB1 TRP 327 HZ3 -0.01 -0.03 -0.16 -0.04 7.13 6.90 1xhxB1 TRP 327 HH2 -0.04 -0.03 -0.08 -0.04 7.19 7.00 1xhxB1 LEU 328 H 0.13 0.64 0.24 -0.55 8.37 8.83 1xhxB1 LEU 328 HA 0.02 0.25 1.11 -0.75 4.35 4.98 1xhxB1 LEU 328 HB2 -0.00 -0.04 0.01 -0.04 1.64 1.57 1xhxB1 LEU 328 HB3 -0.06 -0.05 -0.00 -0.04 1.64 1.49 1xhxB1 LEU 328 HG 0.03 -0.07 -0.50 -0.04 1.64 1.06 1xhxB1 LEU 328 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1xhxB1 LEU 328 HD23 -0.03 0.06 -0.12 -0.04 0.89 0.76 1xhxB1 SER 329 H -0.18 0.21 0.25 -0.55 8.46 8.19 1xhxB1 SER 329 HA -0.24 0.24 0.76 -0.75 4.49 4.49 1xhxB1 SER 329 HB2 -1.25 0.03 0.20 -0.04 3.95 2.89 1xhxB1 SER 329 HB3 -0.71 0.18 0.16 -0.04 3.93 3.52 1xhxB1 ASN 330 H -0.23 0.41 0.36 -0.55 8.53 8.52 1xhxB1 ASN 330 HA -0.26 0.07 0.42 -0.75 4.76 4.23 1xhxB1 ASN 330 HB2 -0.09 0.03 0.10 -0.04 2.88 2.88 1xhxB1 ASN 330 HB3 -0.79 0.05 0.15 -0.04 2.79 2.16 1xhxB1 ASN 330 HD21 0.09 0.04 -0.01 -0.04 7.03 7.12 1xhxB1 ASN 330 HD22 0.01 -0.00 -0.10 -0.04 7.74 7.61 1xhxB1 VAL 331 H -0.40 0.07 -0.23 -0.55 8.24 7.13 1xhxB1 VAL 331 HA -0.49 0.14 0.48 -0.75 4.13 3.51 1xhxB1 VAL 331 HB -0.62 -0.06 0.03 -0.04 2.12 1.44 1xhxB1 VAL 331 HG13 -0.71 0.03 -0.16 -0.04 0.97 0.09 1xhxB1 VAL 331 HG23 -1.44 0.01 0.02 -0.04 0.95 -0.50 1xhxB1 ASP 332 H -0.30 0.06 -0.13 -0.55 8.40 7.49 1xhxB1 ASP 332 HA -0.14 0.10 0.41 -0.75 4.63 4.25 1xhxB1 ASP 332 HB2 -0.16 -0.02 0.15 -0.04 2.71 2.65 1xhxB1 ASP 332 HB3 -0.11 0.04 0.02 -0.04 2.70 2.60 1xhxB1 LEU 333 H -0.14 0.52 -0.24 -0.55 8.37 7.96 1xhxB1 LEU 333 HA -0.05 0.03 0.33 -0.75 4.35 3.90 1xhxB1 LEU 333 HB2 -0.02 0.04 -0.04 -0.04 1.64 1.57 1xhxB1 LEU 333 HB3 -0.04 0.04 0.04 -0.04 1.64 1.63 1xhxB1 LEU 333 HG 0.06 0.01 -0.28 -0.04 1.64 1.39 1xhxB1 LEU 333 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1xhxB1 LEU 333 HD23 0.19 -0.00 -0.11 -0.04 0.89 0.94 1xhxB1 GLU 334 H -0.07 0.47 -0.24 -0.55 8.60 8.21 1xhxB1 GLU 334 HA 0.02 0.02 0.39 -0.75 4.29 3.95 1xhxB1 GLU 334 HB2 -0.05 0.12 0.14 -0.04 2.09 2.26 1xhxB1 GLU 334 HB3 0.03 -0.02 0.00 -0.04 1.99 1.96 1xhxB1 GLU 334 HG2 -0.03 0.25 0.13 -0.04 2.34 2.65 1xhxB1 GLU 334 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 1xhxB1 LEU 335 H -0.03 0.36 -0.33 -0.55 8.37 7.82 1xhxB1 LEU 335 HA 0.05 0.04 0.41 -0.75 4.35 4.10 1xhxB1 LEU 335 HB2 -0.07 0.11 0.15 -0.04 1.64 1.79 1xhxB1 LEU 335 HB3 -0.18 -0.03 -0.11 -0.04 1.64 1.28 1xhxB1 LEU 335 HG 0.17 0.03 0.01 -0.04 1.64 1.81 1xhxB1 LEU 335 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.59 1xhxB1 LEU 335 HD23 -0.19 -0.00 -0.02 -0.04 0.89 0.63 1xhxB1 MET 336 H -0.05 0.48 -0.22 -0.55 8.47 8.13 1xhxB1 MET 336 HA 0.10 -0.02 0.35 -0.75 4.52 4.20 1xhxB1 MET 336 HB2 -0.13 0.03 0.01 -0.04 2.15 2.02 1xhxB1 MET 336 HB3 -0.08 0.11 0.08 -0.04 2.03 2.10 1xhxB1 MET 336 HG2 -0.20 0.02 -0.31 -0.04 2.63 2.10 1xhxB1 MET 336 HG3 -0.52 -0.08 -0.09 -0.04 2.56 1.83 1xhxB1 MET 336 HE3 -0.09 0.01 -0.17 -0.04 2.10 1.81 1xhxB1 LYS 337 H -0.00 0.52 -0.13 -0.55 8.42 8.25 1xhxB1 LYS 337 HA -0.01 0.04 0.38 -0.75 4.32 3.98 1xhxB1 LYS 337 HB2 0.01 0.09 0.09 -0.04 1.87 2.02 1xhxB1 LYS 337 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 1xhxB1 LYS 337 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.37 1xhxB1 LYS 337 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 1xhxB1 LYS 337 HD2 0.09 -0.07 -0.12 -0.04 1.69 1.54 1xhxB1 LYS 337 HD3 0.04 0.02 -0.13 -0.04 1.68 1.57 1xhxB1 LYS 337 HE2 0.05 0.03 -0.04 -0.04 2.99 2.98 1xhxB1 LYS 337 HE3 0.09 -0.03 -0.05 -0.04 2.99 2.96 1xhxB1 GLU 338 H 0.02 0.27 -0.47 -0.55 8.60 7.88 1xhxB1 GLU 338 HA -0.12 0.07 0.60 -0.75 4.29 4.08 1xhxB1 GLU 338 HB2 0.03 -0.00 0.08 -0.04 2.09 2.15 1xhxB1 GLU 338 HB3 0.14 0.08 0.15 -0.04 1.99 2.32 1xhxB1 GLU 338 HG2 -0.16 0.01 -0.22 -0.04 2.34 1.93 1xhxB1 GLU 338 HG3 -0.07 -0.04 0.02 -0.04 2.34 2.22 1xhxB1 HIS 339 H 0.11 0.47 0.00 -0.55 8.41 8.45 1xhxB1 HIS 339 HA -0.90 0.10 0.59 -0.75 4.63 3.67 1xhxB1 HIS 339 HB2 -0.14 0.01 0.08 -0.04 3.26 3.17 1xhxB1 HIS 339 HB3 -0.43 -0.04 0.07 -0.04 3.20 2.75 1xhxB1 HIS 339 HD2 -0.09 0.05 0.04 -0.04 6.97 6.93 1xhxB1 HIS 339 HE1 -0.13 -0.07 0.01 -0.04 7.75 7.52 1xhxB1 TYR 340 H 0.01 0.41 -0.30 -0.55 8.29 7.86 1xhxB1 TYR 340 HA -0.10 0.08 1.04 -0.75 4.56 4.83 1xhxB1 TYR 340 HB2 -0.11 0.13 -0.13 -0.04 3.06 2.92 1xhxB1 TYR 340 HB3 -0.03 -0.07 -0.18 -0.04 2.98 2.67 1xhxB1 TYR 340 HD2 0.01 0.05 -0.27 -0.04 7.15 6.89 1xhxB1 TYR 340 HE2 -0.05 -0.00 -0.07 -0.04 6.85 6.69 1xhxB1 ASP 341 H 0.07 0.66 0.26 -0.55 8.40 8.84 1xhxB1 ASP 341 HA -0.14 0.17 0.80 -0.75 4.63 4.70 1xhxB1 ASP 341 HB2 -0.09 -0.03 0.19 -0.04 2.71 2.74 1xhxB1 ASP 341 HB3 -0.36 -0.02 -0.00 -0.04 2.70 2.28 1xhxB1 LEU 342 H -0.21 0.21 0.12 -0.55 8.37 7.95 1xhxB1 LEU 342 HA -0.14 0.23 0.98 -0.75 4.35 4.67 1xhxB1 LEU 342 HB2 -0.10 -0.03 0.05 -0.04 1.64 1.53 1xhxB1 LEU 342 HB3 -0.08 -0.00 -0.05 -0.04 1.64 1.46 1xhxB1 LEU 342 HG -0.06 0.13 -0.24 -0.04 1.64 1.43 1xhxB1 LEU 342 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.66 1xhxB1 LEU 342 HD23 -0.05 0.02 -0.32 -0.04 0.89 0.49 1xhxB1 TYR 343 H 0.00 0.71 0.26 -0.55 8.29 8.71 1xhxB1 TYR 343 HA -0.01 0.17 1.00 -0.75 4.56 4.97 1xhxB1 TYR 343 HB2 -0.02 -0.06 -0.03 -0.04 3.06 2.91 1xhxB1 TYR 343 HB3 -0.02 0.00 -0.01 -0.04 2.98 2.91 1xhxB1 TYR 343 HD2 0.00 -0.04 -0.18 -0.04 7.15 6.89 1xhxB1 TYR 343 HE2 0.02 -0.00 -0.12 -0.04 6.85 6.71 1xhxB1 ASN 344 H 0.10 0.15 0.14 -0.55 8.53 8.38 1xhxB1 ASN 344 HA 0.01 0.04 0.34 -0.75 4.76 4.39 1xhxB1 ASN 344 HB2 0.01 0.08 0.04 -0.04 2.88 2.97 1xhxB1 ASN 344 HB3 -0.01 0.03 0.13 -0.04 2.79 2.90 1xhxB1 ASN 344 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.92 1xhxB1 ASN 344 HD22 0.01 0.03 -0.17 -0.04 7.74 7.57 1xhxB1 VAL 345 H -0.04 0.04 -0.09 -0.55 8.24 7.59 1xhxB1 VAL 345 HA -0.15 0.33 0.70 -0.75 4.13 4.25 1xhxB1 VAL 345 HB -0.16 -0.04 0.05 -0.04 2.12 1.92 1xhxB1 VAL 345 HG13 -0.68 -0.01 -0.26 -0.04 0.97 -0.02 1xhxB1 VAL 345 HG23 -0.10 -0.01 -0.21 -0.04 0.95 0.59 1xhxB1 GLU 346 H -0.22 0.76 0.42 -0.55 8.60 9.01 1xhxB1 GLU 346 HA -0.11 0.15 0.95 -0.75 4.29 4.52 1xhxB1 GLU 346 HB2 -0.15 -0.09 0.17 -0.04 2.09 1.98 1xhxB1 GLU 346 HB3 -0.08 0.01 0.00 -0.04 1.99 1.88 1xhxB1 GLU 346 HG2 -0.06 0.00 -0.22 -0.04 2.34 2.02 1xhxB1 GLU 346 HG3 -0.09 0.21 -0.01 -0.04 2.34 2.41 1xhxB1 TYR 347 H 0.05 0.19 0.07 -0.55 8.29 8.05 1xhxB1 TYR 347 HA -0.08 0.16 0.80 -0.75 4.56 4.69 1xhxB1 TYR 347 HB2 0.00 -0.06 0.08 -0.04 3.06 3.05 1xhxB1 TYR 347 HB3 0.04 0.09 -0.34 -0.04 2.98 2.72 1xhxB1 TYR 347 HD2 0.02 0.04 -0.06 -0.04 7.15 7.10 1xhxB1 TYR 347 HE2 0.03 0.01 -0.09 -0.04 6.85 6.75 1xhxB1 ILE 348 H -0.19 0.49 0.25 -0.55 8.25 8.25 1xhxB1 ILE 348 HA -0.06 0.05 0.59 -0.75 4.18 4.01 1xhxB1 ILE 348 HB -0.43 -0.05 0.18 -0.04 1.89 1.55 1xhxB1 ILE 348 HG12 -0.56 0.11 -0.07 -0.04 1.49 0.94 1xhxB1 ILE 348 HG13 -0.73 -0.02 -0.09 -0.04 1.21 0.33 1xhxB1 ILE 348 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.78 1xhxB1 ILE 348 HD13 -0.16 -0.03 -0.22 -0.04 0.88 0.42 1xhxB1 SER 349 H -0.17 0.28 0.33 -0.55 8.46 8.34 1xhxB1 SER 349 HA -0.08 0.19 0.53 -0.75 4.49 4.38 1xhxB1 SER 349 HB2 -0.14 0.21 0.35 -0.04 3.95 4.33 1xhxB1 SER 349 HB3 -0.03 -0.01 -0.07 -0.04 3.93 3.78 1xhxB1 GLY 350 H -0.90 0.50 0.33 -0.55 8.43 7.81 1xhxB1 GLY 350 HA2 -0.16 0.05 0.59 -0.51 4.01 3.97 1xhxB1 GLY 350 HA3 -0.60 0.10 0.50 -0.51 4.01 3.50 1xhxB1 LEU 351 H 0.19 0.44 0.34 -0.55 8.37 8.80 1xhxB1 LEU 351 HA -0.07 0.30 0.94 -0.75 4.35 4.76 1xhxB1 LEU 351 HB2 0.20 -0.08 0.07 -0.04 1.64 1.79 1xhxB1 LEU 351 HB3 -0.32 0.05 -0.04 -0.04 1.64 1.28 1xhxB1 LEU 351 HG 0.18 -0.07 -0.43 -0.04 1.64 1.27 1xhxB1 LEU 351 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.91 1xhxB1 LEU 351 HD23 -0.03 0.04 -0.08 -0.04 0.89 0.77 1xhxB1 LYS 352 H 0.02 0.68 0.36 -0.55 8.42 8.92 1xhxB1 LYS 352 HA 0.25 0.25 0.96 -0.75 4.32 5.02 1xhxB1 LYS 352 HB2 -0.05 -0.03 0.17 -0.04 1.87 1.92 1xhxB1 LYS 352 HB3 0.12 0.05 -0.00 -0.04 1.79 1.92 1xhxB1 LYS 352 HG2 0.33 0.08 -0.02 -0.04 1.46 1.80 1xhxB1 LYS 352 HG3 0.24 -0.08 -0.10 -0.04 1.46 1.48 1xhxB1 LYS 352 HD2 0.07 0.05 0.01 -0.04 1.69 1.77 1xhxB1 LYS 352 HD3 -0.10 -0.00 -0.04 -0.04 1.68 1.50 1xhxB1 LYS 352 HE2 -0.06 0.00 -0.11 -0.04 2.99 2.78 1xhxB1 LYS 352 HE3 -0.35 -0.02 -0.04 -0.04 2.99 2.53 1xhxB1 PHE 353 H 0.35 0.70 0.29 -0.55 8.34 9.13 1xhxB1 PHE 353 HA 0.22 0.18 1.01 -0.75 4.62 5.27 1xhxB1 PHE 353 HB2 -0.08 -0.09 -0.05 -0.04 3.15 2.89 1xhxB1 PHE 353 HB3 -0.02 0.12 0.07 -0.04 3.06 3.19 1xhxB1 PHE 353 HD2 0.13 0.11 -0.27 -0.04 7.28 7.21 1xhxB1 PHE 353 HE2 0.15 -0.02 -0.13 -0.04 7.38 7.34 1xhxB1 PHE 353 HZ 0.11 -0.04 -0.12 -0.04 7.32 7.23 1xhxB1 LYS 354 H -0.13 0.23 0.23 -0.55 8.42 8.20 1xhxB1 LYS 354 HA -0.54 0.30 0.76 -0.75 4.32 4.09 1xhxB1 LYS 354 HB2 -1.16 0.08 0.11 -0.04 1.87 0.85 1xhxB1 LYS 354 HB3 -0.60 -0.02 0.18 -0.04 1.79 1.31 1xhxB1 LYS 354 HG2 -1.21 0.12 0.15 -0.04 1.46 0.47 1xhxB1 LYS 354 HG3 -0.48 0.02 0.15 -0.04 1.46 1.11 1xhxB1 LYS 354 HD2 -0.41 -0.02 0.04 -0.04 1.69 1.27 1xhxB1 LYS 354 HD3 -0.27 -0.02 0.08 -0.04 1.68 1.43 1xhxB1 LYS 354 HE2 -0.04 -0.03 0.05 -0.04 2.99 2.93 1xhxB1 LYS 354 HE3 -0.06 0.03 0.09 -0.04 2.99 3.01 1xhxB1 ALA 355 H -0.08 0.26 0.23 -0.55 8.40 8.26 1xhxB1 ALA 355 HA 0.12 0.28 0.75 -0.75 4.34 4.75 1xhxB1 ALA 355 HB3 0.03 -0.03 -0.24 -0.04 1.41 1.13 1xhxB1 THR 356 H 0.13 0.67 0.37 -0.55 8.28 8.90 1xhxB1 THR 356 HA 0.05 0.12 0.60 -0.75 4.39 4.40 1xhxB1 THR 356 HB 0.01 0.16 -0.09 -0.04 4.32 4.36 1xhxB1 THR 356 HG23 -0.10 0.01 -0.17 -0.04 1.22 0.93 1xhxB1 THR 357 H -0.02 0.14 0.17 -0.55 8.28 8.02 1xhxB1 THR 357 HA -0.01 0.44 0.90 -0.75 4.39 4.97 1xhxB1 THR 357 HB -0.06 0.13 0.04 -0.04 4.32 4.39 1xhxB1 THR 357 HG23 -0.03 -0.00 -0.33 -0.04 1.22 0.82 1xhxB1 GLY 358 H -0.07 0.04 -0.04 -0.55 8.43 7.81 1xhxB1 GLY 358 HA2 -0.09 0.30 0.98 -0.51 4.01 4.69 1xhxB1 GLY 358 HA3 -0.09 0.03 0.33 -0.51 4.01 3.78 1xhxB1 LEU 359 H -0.11 0.21 -0.14 -0.55 8.37 7.78 1xhxB1 LEU 359 HA -0.20 0.13 0.52 -0.75 4.35 4.04 1xhxB1 LEU 359 HB2 -0.39 0.05 0.04 -0.04 1.64 1.30 1xhxB1 LEU 359 HB3 -0.65 0.03 -0.06 -0.04 1.64 0.92 1xhxB1 LEU 359 HG -0.29 -0.11 -0.08 -0.04 1.64 1.12 1xhxB1 LEU 359 HD13 -0.20 0.03 -0.09 -0.04 0.93 0.63 1xhxB1 LEU 359 HD23 -0.40 0.01 -0.02 -0.04 0.89 0.44 1xhxB1 PHE 360 H 0.08 0.23 -0.13 -0.55 8.34 7.97 1xhxB1 PHE 360 HA 0.39 0.22 0.96 -0.75 4.62 5.44 1xhxB1 PHE 360 HB2 0.11 0.26 -0.15 -0.04 3.15 3.32 1xhxB1 PHE 360 HB3 0.20 -0.08 0.03 -0.04 3.06 3.17 1xhxB1 PHE 360 HD2 -0.20 0.15 -0.01 -0.04 7.28 7.18 1xhxB1 PHE 360 HE2 -0.36 0.02 -0.07 -0.04 7.38 6.93 1xhxB1 PHE 360 HZ -0.55 0.01 -0.08 -0.04 7.32 6.66 1xhxB1 LYS 361 H 0.05 0.16 -0.20 -0.55 8.42 7.87 1xhxB1 LYS 361 HA 0.00 0.08 0.36 -0.75 4.32 4.00 1xhxB1 LYS 361 HB2 -0.07 0.01 0.12 -0.04 1.87 1.89 1xhxB1 LYS 361 HB3 -0.15 -0.01 0.03 -0.04 1.79 1.62 1xhxB1 LYS 361 HG2 -0.80 0.12 0.19 -0.04 1.46 0.92 1xhxB1 LYS 361 HG3 -0.22 -0.00 0.23 -0.04 1.46 1.43 1xhxB1 LYS 361 HD2 -0.19 -0.08 0.07 -0.04 1.69 1.45 1xhxB1 LYS 361 HD3 -0.36 -0.09 0.06 -0.04 1.68 1.25 1xhxB1 LYS 361 HE2 -0.20 -0.13 0.06 -0.04 2.99 2.68 1xhxB1 LYS 361 HE3 -0.74 0.25 0.18 -0.04 2.99 2.65 1xhxB1 ASP 362 H 0.12 0.21 -0.18 -0.55 8.40 8.01 1xhxB1 ASP 362 HA 0.11 0.06 0.38 -0.75 4.63 4.43 1xhxB1 ASP 362 HB2 0.12 0.04 0.01 -0.04 2.71 2.84 1xhxB1 ASP 362 HB3 0.08 0.03 -0.02 -0.04 2.70 2.75 1xhxB1 PHE 363 H 0.46 0.15 -0.25 -0.55 8.34 8.15 1xhxB1 PHE 363 HA 0.35 0.05 0.39 -0.75 4.62 4.66 1xhxB1 PHE 363 HB2 0.59 0.02 0.11 -0.04 3.15 3.83 1xhxB1 PHE 363 HB3 0.50 0.12 0.14 -0.04 3.06 3.78 1xhxB1 PHE 363 HD2 0.42 0.02 -0.11 -0.04 7.28 7.57 1xhxB1 PHE 363 HE2 0.19 -0.00 -0.14 -0.04 7.38 7.39 1xhxB1 PHE 363 HZ -0.09 0.05 -0.04 -0.04 7.32 7.19 1xhxB1 ILE 364 H 0.51 0.59 -0.10 -0.55 8.25 8.71 1xhxB1 ILE 364 HA 0.25 0.00 0.41 -0.75 4.18 4.09 1xhxB1 ILE 364 HB 0.55 0.09 0.08 -0.04 1.89 2.57 1xhxB1 ILE 364 HG12 0.39 -0.06 0.01 -0.04 1.49 1.79 1xhxB1 ILE 364 HG13 0.57 0.08 0.03 -0.04 1.21 1.85 1xhxB1 ILE 364 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.92 1xhxB1 ILE 364 HD13 0.34 -0.02 -0.12 -0.04 0.88 1.04 1xhxB1 ASP 365 H 0.27 0.71 -0.04 -0.55 8.40 8.79 1xhxB1 ASP 365 HA 0.14 0.01 0.43 -0.75 4.63 4.45 1xhxB1 ASP 365 HB2 0.13 0.06 0.17 -0.04 2.71 3.03 1xhxB1 ASP 365 HB3 0.08 -0.05 -0.01 -0.04 2.70 2.68 1xhxB1 LYS 366 H 0.05 0.69 -0.11 -0.55 8.42 8.50 1xhxB1 LYS 366 HA -0.10 0.01 0.43 -0.75 4.32 3.90 1xhxB1 LYS 366 HB2 -0.12 0.02 0.13 -0.04 1.87 1.86 1xhxB1 LYS 366 HB3 -0.24 0.09 0.17 -0.04 1.79 1.77 1xhxB1 LYS 366 HG2 -0.89 -0.01 -0.26 -0.04 1.46 0.26 1xhxB1 LYS 366 HG3 -0.33 -0.05 0.03 -0.04 1.46 1.07 1xhxB1 LYS 366 HD2 -0.17 -0.00 -0.01 -0.04 1.69 1.48 1xhxB1 LYS 366 HD3 -0.31 0.02 -0.03 -0.04 1.68 1.32 1xhxB1 LYS 366 HE2 -0.50 -0.01 -0.04 -0.04 2.99 2.40 1xhxB1 LYS 366 HE3 -0.25 -0.02 -0.02 -0.04 2.99 2.66 1xhxB1 TRP 367 H -0.01 0.58 -0.02 -0.55 7.97 7.97 1xhxB1 TRP 367 HA -0.05 0.04 0.54 -0.75 4.62 4.39 1xhxB1 TRP 367 HB2 -0.29 0.11 0.11 -0.04 3.23 3.12 1xhxB1 TRP 367 HB3 -0.12 0.01 0.07 -0.04 3.23 3.15 1xhxB1 TRP 367 HD1 -1.13 0.15 0.05 -0.04 7.22 6.25 1xhxB1 TRP 367 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 1xhxB1 TRP 367 HE3 -0.05 -0.05 0.09 -0.04 7.59 7.54 1xhxB1 TRP 367 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.45 1xhxB1 TRP 367 HZ3 -0.02 0.01 -0.07 -0.04 7.13 7.01 1xhxB1 TRP 367 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 1xhxB1 THR 368 H 0.12 0.51 -0.29 -0.55 8.28 8.07 1xhxB1 THR 368 HA 0.08 0.00 0.46 -0.75 4.39 4.18 1xhxB1 THR 368 HB 0.08 0.09 0.17 -0.04 4.32 4.61 1xhxB1 THR 368 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 1xhxB1 TYR 369 H 0.13 0.59 -0.15 -0.55 8.29 8.31 1xhxB1 TYR 369 HA -0.03 -0.00 0.38 -0.75 4.56 4.16 1xhxB1 TYR 369 HB2 -0.05 0.02 0.13 -0.04 3.06 3.13 1xhxB1 TYR 369 HB3 -0.11 0.16 0.21 -0.04 2.98 3.21 1xhxB1 TYR 369 HD2 -0.08 0.01 -0.10 -0.04 7.15 6.95 1xhxB1 TYR 369 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.69 1xhxB1 ILE 370 H 0.01 0.55 -0.10 -0.55 8.25 8.17 1xhxB1 ILE 370 HA -0.12 0.01 0.30 -0.75 4.18 3.61 1xhxB1 ILE 370 HB -0.05 0.07 0.10 -0.04 1.89 1.97 1xhxB1 ILE 370 HG12 -0.13 -0.06 0.01 -0.04 1.49 1.28 1xhxB1 ILE 370 HG13 -0.23 0.30 0.12 -0.04 1.21 1.36 1xhxB1 ILE 370 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1xhxB1 ILE 370 HD13 -1.04 -0.03 -0.05 -0.04 0.88 -0.27 1xhxB1 LYS 371 H 0.03 0.38 -0.47 -0.55 8.42 7.80 1xhxB1 LYS 371 HA 0.01 -0.01 0.48 -0.75 4.32 4.05 1xhxB1 LYS 371 HB2 0.08 -0.03 0.07 -0.04 1.87 1.95 1xhxB1 LYS 371 HB3 0.04 0.12 0.20 -0.04 1.79 2.11 1xhxB1 LYS 371 HG2 -0.01 0.03 -0.34 -0.04 1.46 1.10 1xhxB1 LYS 371 HG3 0.01 -0.05 0.00 -0.04 1.46 1.38 1xhxB1 LYS 371 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.58 1xhxB1 LYS 371 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1xhxB1 LYS 371 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 1xhxB1 LYS 371 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.88 1xhxB1 THR 372 H -0.08 0.60 -0.01 -0.55 8.28 8.24 1xhxB1 THR 372 HA -0.07 0.03 0.45 -0.75 4.39 4.04 1xhxB1 THR 372 HB -0.08 -0.09 0.14 -0.04 4.32 4.25 1xhxB1 THR 372 HG23 -0.03 0.03 0.06 -0.04 1.22 1.24 1xhxB1 THR 373 H -0.23 0.25 -0.62 -0.55 8.28 7.14 1xhxB1 THR 373 HA -0.17 0.18 1.01 -0.75 4.39 4.66 1xhxB1 THR 373 HB -0.24 -0.10 0.16 -0.04 4.32 4.11 1xhxB1 THR 373 HG23 -0.61 -0.01 -0.12 -0.04 1.22 0.44 1xhxB1 SER 374 H -0.10 0.45 -0.09 -0.55 8.46 8.18 1xhxB1 SER 374 HA -0.06 0.10 0.78 -0.75 4.49 4.55 1xhxB1 SER 374 HB2 -0.05 -0.14 0.14 -0.04 3.95 3.86 1xhxB1 SER 374 HB3 -0.07 0.05 -0.15 -0.04 3.93 3.72 1xhxB1 GLU 375 H -0.05 0.17 0.19 -0.55 8.60 8.37 1xhxB1 GLU 375 HA -0.06 0.24 0.83 -0.75 4.29 4.55 1xhxB1 GLU 375 HB2 -0.04 -0.02 0.01 -0.04 2.09 1.99 1xhxB1 GLU 375 HB3 -0.04 -0.06 0.13 -0.04 1.99 1.98 1xhxB1 GLU 375 HG2 -0.04 -0.01 -0.40 -0.04 2.34 1.84 1xhxB1 GLU 375 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.19 1xhxB1 GLY 376 H -0.07 0.16 0.15 -0.55 8.43 8.13 1xhxB1 GLY 376 HA2 -0.09 0.27 0.39 -0.51 4.01 4.07 1xhxB1 GLY 376 HA3 -0.08 0.03 0.39 -0.51 4.01 3.85 1xhxB1 ALA 377 H -0.16 0.26 0.25 -0.55 8.40 8.21 1xhxB1 ALA 377 HA -1.09 0.03 0.38 -0.75 4.34 2.90 1xhxB1 ALA 377 HB3 -0.13 0.03 0.16 -0.04 1.41 1.43 1xhxB1 ILE 378 H -0.11 0.18 -0.01 -0.55 8.25 7.76 1xhxB1 ILE 378 HA -0.03 0.03 0.31 -0.75 4.18 3.75 1xhxB1 ILE 378 HB -0.04 0.05 0.04 -0.04 1.89 1.91 1xhxB1 ILE 378 HG12 -0.03 -0.05 0.12 -0.04 1.49 1.48 1xhxB1 ILE 378 HG13 -0.01 0.04 0.05 -0.04 1.21 1.25 1xhxB1 ILE 378 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 1xhxB1 ILE 378 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.85 1xhxB1 LYS 379 H -0.11 0.27 -0.58 -0.55 8.42 7.45 1xhxB1 LYS 379 HA -0.02 0.10 0.38 -0.75 4.32 4.03 1xhxB1 LYS 379 HB2 -0.06 0.03 -0.33 -0.04 1.87 1.47 1xhxB1 LYS 379 HB3 -0.09 0.07 -0.08 -0.04 1.79 1.64 1xhxB1 LYS 379 HG2 -0.04 -0.11 -0.20 -0.04 1.46 1.07 1xhxB1 LYS 379 HG3 -0.03 0.10 0.08 -0.04 1.46 1.56 1xhxB1 LYS 379 HD2 -0.05 0.30 0.15 -0.04 1.69 2.04 1xhxB1 LYS 379 HD3 -0.05 -0.13 0.03 -0.04 1.68 1.49 1xhxB1 LYS 379 HE2 -0.03 -0.09 -0.03 -0.04 2.99 2.80 1xhxB1 LYS 379 HE3 -0.03 0.07 -0.02 -0.04 2.99 2.96 1xhxB1 GLN 380 H -0.23 0.62 -0.06 -0.55 8.47 8.25 1xhxB1 GLN 380 HA -0.10 -0.01 0.38 -0.75 4.36 3.87 1xhxB1 GLN 380 HB2 -0.64 0.11 0.04 -0.04 2.15 1.62 1xhxB1 GLN 380 HB3 -0.21 -0.09 -0.03 -0.04 2.02 1.65 1xhxB1 GLN 380 HG2 -0.27 0.24 -0.09 -0.04 2.40 2.24 1xhxB1 GLN 380 HG3 -0.22 -0.07 -0.17 -0.04 2.39 1.89 1xhxB1 GLN 380 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.81 1xhxB1 GLN 380 HE22 -0.10 0.05 0.02 -0.04 7.69 7.62 1xhxB1 LEU 381 H -0.18 0.65 -0.22 -0.55 8.37 8.08 1xhxB1 LEU 381 HA -0.01 0.00 0.47 -0.75 4.35 4.06 1xhxB1 LEU 381 HB2 -0.02 0.11 0.03 -0.04 1.64 1.72 1xhxB1 LEU 381 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.54 1xhxB1 LEU 381 HG -0.20 0.06 -0.03 -0.04 1.64 1.42 1xhxB1 LEU 381 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 1xhxB1 LEU 381 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.94 1xhxB1 ALA 382 H 0.03 0.46 -0.31 -0.55 8.40 8.04 1xhxB1 ALA 382 HA 0.09 0.01 0.49 -0.75 4.34 4.18 1xhxB1 ALA 382 HB3 0.27 0.08 0.09 -0.04 1.41 1.81 1xhxB1 LYS 383 H 0.01 0.50 -0.15 -0.55 8.42 8.23 1xhxB1 LYS 383 HA 0.04 0.02 0.43 -0.75 4.32 4.06 1xhxB1 LYS 383 HB2 0.02 0.19 0.19 -0.04 1.87 2.23 1xhxB1 LYS 383 HB3 0.05 -0.08 -0.02 -0.04 1.79 1.70 1xhxB1 LYS 383 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 1xhxB1 LYS 383 HG3 0.01 0.17 0.03 -0.04 1.46 1.63 1xhxB1 LYS 383 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1xhxB1 LYS 383 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 1xhxB1 LYS 383 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1xhxB1 LYS 383 HE3 -0.02 0.05 -0.07 -0.04 2.99 2.91 1xhxB1 LEU 384 H 0.02 0.54 -0.12 -0.55 8.37 8.27 1xhxB1 LEU 384 HA 0.08 -0.04 0.29 -0.75 4.35 3.93 1xhxB1 LEU 384 HB2 0.13 0.08 0.12 -0.04 1.64 1.93 1xhxB1 LEU 384 HB3 0.00 0.15 0.09 -0.04 1.64 1.84 1xhxB1 LEU 384 HG 0.02 -0.05 -0.07 -0.04 1.64 1.49 1xhxB1 LEU 384 HD13 0.11 -0.03 0.00 -0.04 0.93 0.98 1xhxB1 LEU 384 HD23 0.13 0.06 0.05 -0.04 0.89 1.10 1xhxB1 MET 385 H -0.18 0.41 -0.50 -0.55 8.47 7.65 1xhxB1 MET 385 HA -0.19 -0.02 0.39 -0.75 4.52 3.95 1xhxB1 MET 385 HB2 -0.76 0.18 0.20 -0.04 2.15 1.74 1xhxB1 MET 385 HB3 -1.13 -0.06 -0.04 -0.04 2.03 0.76 1xhxB1 MET 385 HG2 -0.60 0.11 0.04 -0.04 2.63 2.13 1xhxB1 MET 385 HG3 -2.20 -0.01 0.01 -0.04 2.56 0.32 1xhxB1 MET 385 HE3 -0.47 0.00 0.02 -0.04 2.10 1.62 1xhxB1 LEU 386 H -0.06 0.59 -0.03 -0.55 8.37 8.32 1xhxB1 LEU 386 HA 0.21 0.01 0.45 -0.75 4.35 4.26 1xhxB1 LEU 386 HB2 0.07 0.10 0.18 -0.04 1.64 1.95 1xhxB1 LEU 386 HB3 0.12 -0.10 0.01 -0.04 1.64 1.62 1xhxB1 LEU 386 HG 0.11 0.11 0.02 -0.04 1.64 1.84 1xhxB1 LEU 386 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 1xhxB1 LEU 386 HD23 0.16 -0.02 0.01 -0.04 0.89 1.00 1xhxB1 ASN 387 H 0.06 0.75 -0.12 -0.55 8.53 8.67 1xhxB1 ASN 387 HA 0.12 0.02 0.53 -0.75 4.76 4.67 1xhxB1 ASN 387 HB2 0.08 0.12 -0.01 -0.04 2.88 3.03 1xhxB1 ASN 387 HB3 0.10 -0.09 0.11 -0.04 2.79 2.87 1xhxB1 ASN 387 HD21 0.07 -0.03 -0.02 -0.04 7.03 7.01 1xhxB1 ASN 387 HD22 0.09 0.01 -0.13 -0.04 7.74 7.67 1xhxB1 SER 388 H 0.07 0.40 -0.40 -0.55 8.46 7.99 1xhxB1 SER 388 HA 0.05 0.14 0.93 -0.75 4.49 4.86 1xhxB1 SER 388 HB2 0.01 0.14 -0.04 -0.04 3.95 4.02 1xhxB1 SER 388 HB3 0.00 -0.25 -0.13 -0.04 3.93 3.52 1xhxB1 LEU 389 H 0.09 0.33 -0.12 -0.55 8.37 8.12 1xhxB1 LEU 389 HA -0.01 0.07 0.44 -0.75 4.35 4.10 1xhxB1 LEU 389 HB2 -0.02 0.15 0.07 -0.04 1.64 1.80 1xhxB1 LEU 389 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 1xhxB1 LEU 389 HG -0.07 -0.03 -0.24 -0.04 1.64 1.26 1xhxB1 LEU 389 HD13 -0.10 -0.00 -0.12 -0.04 0.93 0.67 1xhxB1 LEU 389 HD23 -0.77 0.02 -0.05 -0.04 0.89 0.04 1xhxB1 TYR 390 H 0.14 0.19 -0.14 -0.55 8.29 7.94 1xhxB1 TYR 390 HA -0.04 0.08 0.26 -0.75 4.56 4.10 1xhxB1 TYR 390 HB2 -0.08 0.02 -0.00 -0.04 3.06 2.96 1xhxB1 TYR 390 HB3 -0.07 0.03 -0.02 -0.04 2.98 2.89 1xhxB1 TYR 390 HD2 -0.24 0.02 -0.07 -0.04 7.15 6.82 1xhxB1 TYR 390 HE2 -0.31 0.02 -0.05 -0.04 6.85 6.46 1xhxB1 GLY 391 H -0.05 0.16 -0.49 -0.55 8.43 7.50 1xhxB1 GLY 391 HA2 -0.44 0.02 0.30 -0.51 4.01 3.37 1xhxB1 GLY 391 HA3 -0.15 0.08 0.25 -0.51 4.01 3.68 1xhxB1 LYS 392 H -0.11 0.38 -0.18 -0.55 8.42 7.96 1xhxB1 LYS 392 HA -0.17 -0.02 0.33 -0.75 4.32 3.71 1xhxB1 LYS 392 HB2 -0.17 0.23 0.14 -0.04 1.87 2.03 1xhxB1 LYS 392 HB3 -0.37 -0.00 -0.05 -0.04 1.79 1.34 1xhxB1 LYS 392 HG2 -0.09 -0.14 -0.10 -0.04 1.46 1.09 1xhxB1 LYS 392 HG3 -0.11 0.08 -0.13 -0.04 1.46 1.26 1xhxB1 LYS 392 HD2 -0.14 0.05 -0.03 -0.04 1.69 1.53 1xhxB1 LYS 392 HD3 -0.14 0.02 0.03 -0.04 1.68 1.55 1xhxB1 LYS 392 HE2 -0.06 -0.10 -0.12 -0.04 2.99 2.67 1xhxB1 LYS 392 HE3 -0.06 -0.05 -0.16 -0.04 2.99 2.68 1xhxB1 PHE 393 H -0.02 0.45 -0.36 -0.55 8.34 7.85 1xhxB1 PHE 393 HA -0.13 0.06 0.73 -0.75 4.62 4.52 1xhxB1 PHE 393 HB2 -0.14 0.12 0.01 -0.04 3.15 3.11 1xhxB1 PHE 393 HB3 -0.08 -0.13 -0.01 -0.04 3.06 2.80 1xhxB1 PHE 393 HD2 -0.14 0.07 -0.04 -0.04 7.28 7.13 1xhxB1 PHE 393 HE2 -0.61 0.02 -0.09 -0.04 7.38 6.66 1xhxB1 PHE 393 HZ -0.05 0.03 -0.09 -0.04 7.32 7.17 1xhxB1 ALA 394 H -0.29 0.36 -0.05 -0.55 8.40 7.87 1xhxB1 ALA 394 HA -0.26 0.19 0.99 -0.75 4.34 4.51 1xhxB1 ALA 394 HB3 -0.33 -0.02 0.03 -0.04 1.41 1.04 1xhxB1 SER 395 H -0.21 0.34 0.03 -0.55 8.46 8.07 1xhxB1 SER 395 HA -0.13 -0.09 0.30 -0.75 4.49 3.82 1xhxB1 SER 395 HB2 -0.10 -0.03 -0.02 -0.04 3.95 3.76 1xhxB1 SER 395 HB3 -0.13 0.01 0.01 -0.04 3.93 3.78 1xhxB1 ASN 396 H -0.08 0.02 0.14 -0.55 8.53 8.07 1xhxB1 ASN 396 HA -0.12 0.21 0.62 -0.75 4.76 4.71 1xhxB1 ASN 396 HB2 -0.03 0.02 0.13 -0.04 2.88 2.96 1xhxB1 ASN 396 HB3 -0.04 -0.03 0.21 -0.04 2.79 2.88 1xhxB1 ASN 396 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.99 1xhxB1 ASN 396 HD22 -0.05 0.15 0.12 -0.04 7.74 7.92 1xhxB1 PRO 397 HA -0.07 0.08 0.35 -0.51 4.44 4.28 1xhxB1 PRO 397 HB2 -0.06 -0.03 0.04 -0.04 2.28 2.19 1xhxB1 PRO 397 HB3 -0.07 0.07 0.12 -0.04 2.02 2.10 1xhxB1 PRO 397 HG2 -0.10 0.01 0.09 -0.04 2.03 1.99 1xhxB1 PRO 397 HG3 -0.11 0.09 0.07 -0.04 2.03 2.03 1xhxB1 PRO 397 HD2 -0.09 0.03 0.23 -0.04 3.68 3.82 1xhxB1 PRO 397 HD3 -0.15 0.39 0.38 -0.04 3.65 4.22 1xhxB1 ASP 398 H -0.04 0.04 -0.35 -0.55 8.40 7.51 1xhxB1 ASP 398 HA -0.03 0.13 0.60 -0.75 4.63 4.58 1xhxB1 ASP 398 HB2 -0.02 0.03 0.11 -0.04 2.71 2.79 1xhxB1 ASP 398 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.72 1xhxB1 VAL 399 H -0.03 0.45 0.21 -0.55 8.24 8.31 1xhxB1 VAL 399 HA -0.06 0.17 0.75 -0.75 4.13 4.24 1xhxB1 VAL 399 HB -0.04 -0.06 -0.21 -0.04 2.12 1.77 1xhxB1 VAL 399 HG13 -0.08 -0.01 0.02 -0.04 0.97 0.85 1xhxB1 VAL 399 HG23 -0.06 0.09 -0.28 -0.04 0.95 0.66 1xhxB1 THR 400 H -0.03 0.07 0.03 -0.55 8.28 7.81 1xhxB1 THR 400 HA -0.02 0.10 0.45 -0.75 4.39 4.17 1xhxB1 THR 400 HB -0.02 -0.05 0.12 -0.04 4.32 4.33 1xhxB1 THR 400 HG23 -0.02 0.05 -0.19 -0.04 1.22 1.01 1xhxB1 GLY 401 H -0.02 0.17 0.18 -0.55 8.43 8.22 1xhxB1 GLY 401 HA2 -0.05 0.05 0.94 -0.51 4.01 4.44 1xhxB1 GLY 401 HA3 -0.04 0.06 0.35 -0.51 4.01 3.87 1xhxB1 LYS 402 H -0.11 0.40 0.01 -0.55 8.42 8.17 1xhxB1 LYS 402 HA -0.05 0.08 0.55 -0.75 4.32 4.14 1xhxB1 LYS 402 HB2 -0.20 -0.04 -0.05 -0.04 1.87 1.54 1xhxB1 LYS 402 HB3 0.08 -0.03 -0.19 -0.04 1.79 1.62 1xhxB1 LYS 402 HG2 -0.06 -0.01 -0.16 -0.04 1.46 1.19 1xhxB1 LYS 402 HG3 -0.12 0.05 -0.11 -0.04 1.46 1.24 1xhxB1 LYS 402 HD2 -0.44 -0.06 -0.13 -0.04 1.69 1.03 1xhxB1 LYS 402 HD3 -0.40 -0.04 -0.14 -0.04 1.68 1.07 1xhxB1 LYS 402 HE2 -0.08 -0.02 -0.05 -0.04 2.99 2.80 1xhxB1 LYS 402 HE3 -0.11 0.21 -0.13 -0.04 2.99 2.92 1xhxB1 VAL 403 H -0.11 0.56 0.25 -0.55 8.24 8.39 1xhxB1 VAL 403 HA -0.52 0.17 0.89 -0.75 4.13 3.91 1xhxB1 VAL 403 HB -0.40 0.00 0.18 -0.04 2.12 1.86 1xhxB1 VAL 403 HG13 -1.36 0.05 -0.07 -0.04 0.97 -0.45 1xhxB1 VAL 403 HG23 -0.69 -0.01 -0.00 -0.04 0.95 0.20 1xhxB1 PRO 404 HA -0.39 0.34 0.60 -0.51 4.44 4.48 1xhxB1 PRO 404 HB2 0.16 0.00 -0.05 -0.04 2.28 2.34 1xhxB1 PRO 404 HB3 -0.12 -0.01 0.04 -0.04 2.02 1.88 1xhxB1 PRO 404 HG2 0.09 0.00 -0.03 -0.04 2.03 2.05 1xhxB1 PRO 404 HG3 0.08 0.03 -0.08 -0.04 2.03 2.02 1xhxB1 PRO 404 HD2 -0.24 0.06 0.16 -0.04 3.68 3.62 1xhxB1 PRO 404 HD3 -0.16 0.31 0.25 -0.04 3.65 4.01 1xhxB1 TYR 405 H -0.34 0.21 0.25 -0.55 8.29 7.86 1xhxB1 TYR 405 HA -0.01 0.04 0.37 -0.75 4.56 4.21 1xhxB1 TYR 405 HB2 -0.06 0.00 0.06 -0.04 3.06 3.02 1xhxB1 TYR 405 HB3 -0.13 0.25 -0.27 -0.04 2.98 2.79 1xhxB1 TYR 405 HD2 -0.11 0.17 -0.45 -0.04 7.15 6.71 1xhxB1 TYR 405 HE2 -0.07 -0.03 -0.29 -0.04 6.85 6.42 1xhxB1 LEU 406 H 0.10 0.18 0.07 -0.55 8.37 8.18 1xhxB1 LEU 406 HA -0.15 0.06 0.44 -0.75 4.35 3.95 1xhxB1 LEU 406 HB2 0.06 -0.03 0.15 -0.04 1.64 1.77 1xhxB1 LEU 406 HB3 0.00 0.08 -0.04 -0.04 1.64 1.64 1xhxB1 LEU 406 HG 0.02 -0.05 -0.04 -0.04 1.64 1.53 1xhxB1 LEU 406 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 1xhxB1 LEU 406 HD23 -0.05 0.00 -0.14 -0.04 0.89 0.66 1xhxB1 LYS 407 H -0.35 0.48 0.42 -0.55 8.42 8.42 1xhxB1 LYS 407 HA -0.11 -0.02 0.30 -0.75 4.32 3.73 1xhxB1 LYS 407 HB2 -0.21 0.44 -0.16 -0.04 1.87 1.90 1xhxB1 LYS 407 HB3 -0.09 -0.27 -0.09 -0.04 1.79 1.30 1xhxB1 LYS 407 HG2 -0.05 -0.05 -0.01 -0.04 1.46 1.30 1xhxB1 LYS 407 HG3 -0.35 -0.02 -0.19 -0.04 1.46 0.86 1xhxB1 LYS 407 HD2 -0.12 0.14 -0.23 -0.04 1.69 1.44 1xhxB1 LYS 407 HD3 -0.06 -0.07 -0.09 -0.04 1.68 1.43 1xhxB1 LYS 407 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1xhxB1 LYS 407 HE3 -0.05 -0.02 0.04 -0.04 2.99 2.91 1xhxB1 GLU 408 H 0.08 0.10 0.15 -0.55 8.60 8.40 1xhxB1 GLU 408 HA 0.03 0.15 0.35 -0.75 4.29 4.06 1xhxB1 GLU 408 HB2 0.03 -0.03 0.05 -0.04 2.09 2.09 1xhxB1 GLU 408 HB3 0.02 0.03 0.10 -0.04 1.99 2.10 1xhxB1 GLU 408 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 1xhxB1 GLU 408 HG3 0.08 0.06 0.10 -0.04 2.34 2.55 1xhxB1 ASN 409 H -0.02 -0.04 -0.60 -0.55 8.53 7.33 1xhxB1 ASN 409 HA -0.01 0.22 0.72 -0.75 4.76 4.94 1xhxB1 ASN 409 HB2 -0.01 0.04 0.12 -0.04 2.88 2.98 1xhxB1 ASN 409 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.70 1xhxB1 ASN 409 HD21 -0.03 0.04 -0.07 -0.04 7.03 6.93 1xhxB1 ASN 409 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.69 1xhxB1 GLY 410 H -0.04 0.71 -0.19 -0.55 8.43 8.37 1xhxB1 GLY 410 HA2 -0.03 0.04 0.25 -0.51 4.01 3.76 1xhxB1 GLY 410 HA3 -0.03 0.17 0.80 -0.51 4.01 4.43 1xhxB1 ALA 411 H -0.07 0.00 -0.20 -0.55 8.40 7.58 1xhxB1 ALA 411 HA -0.10 0.17 0.53 -0.75 4.34 4.18 1xhxB1 ALA 411 HB3 -0.08 -0.01 -0.30 -0.04 1.41 0.98 1xhxB1 LEU 412 H -0.15 0.16 0.05 -0.55 8.37 7.88 1xhxB1 LEU 412 HA -0.34 0.15 0.68 -0.75 4.35 4.09 1xhxB1 LEU 412 HB2 -0.15 -0.03 0.07 -0.04 1.64 1.48 1xhxB1 LEU 412 HB3 -0.51 0.05 -0.04 -0.04 1.64 1.09 1xhxB1 LEU 412 HG -0.12 0.02 -0.08 -0.04 1.64 1.42 1xhxB1 LEU 412 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.87 1xhxB1 LEU 412 HD23 -0.15 0.01 -0.23 -0.04 0.89 0.48 1xhxB1 GLY 413 H -0.84 0.54 0.40 -0.55 8.43 7.98 1xhxB1 GLY 413 HA2 -0.35 0.16 0.84 -0.51 4.01 4.15 1xhxB1 GLY 413 HA3 -0.89 0.01 0.26 -0.51 4.01 2.88 1xhxB1 PHE 414 H 0.09 0.21 0.11 -0.55 8.34 8.20 1xhxB1 PHE 414 HA 0.02 0.40 0.85 -0.75 4.62 5.13 1xhxB1 PHE 414 HB2 -0.00 -0.01 -0.01 -0.04 3.15 3.09 1xhxB1 PHE 414 HB3 -0.04 -0.04 -0.18 -0.04 3.06 2.76 1xhxB1 PHE 414 HD2 -0.06 -0.00 -0.32 -0.04 7.28 6.86 1xhxB1 PHE 414 HE2 -0.07 -0.00 -0.19 -0.04 7.38 7.08 1xhxB1 PHE 414 HZ 0.43 -0.02 -0.16 -0.04 7.32 7.53 1xhxB1 ARG 415 H 0.08 0.52 0.20 -0.55 8.46 8.70 1xhxB1 ARG 415 HA 0.05 0.14 0.91 -0.75 4.34 4.68 1xhxB1 ARG 415 HB2 -0.10 0.03 0.06 -0.04 1.90 1.84 1xhxB1 ARG 415 HB3 -0.07 0.06 -0.04 -0.04 1.80 1.71 1xhxB1 ARG 415 HG2 -0.05 0.02 -0.08 -0.04 1.67 1.52 1xhxB1 ARG 415 HG3 0.09 -0.07 -0.36 -0.04 1.67 1.29 1xhxB1 ARG 415 HD2 -0.37 0.04 -0.10 -0.04 3.22 2.76 1xhxB1 ARG 415 HD3 -0.22 0.01 -0.06 -0.04 3.22 2.90 1xhxB1 LEU 416 H -0.00 0.13 0.11 -0.55 8.37 8.06 1xhxB1 LEU 416 HA -0.03 0.00 0.36 -0.75 4.35 3.93 1xhxB1 LEU 416 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 1xhxB1 LEU 416 HB3 -0.02 -0.02 0.16 -0.04 1.64 1.71 1xhxB1 LEU 416 HG -0.02 0.23 -0.14 -0.04 1.64 1.66 1xhxB1 LEU 416 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1xhxB1 LEU 416 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1xhxB1 GLY 417 H -0.07 0.53 0.41 -0.55 8.43 8.75 1xhxB1 GLY 417 HA2 -0.12 0.04 0.48 -0.51 4.01 3.90 1xhxB1 GLY 417 HA3 -0.10 0.03 0.39 -0.51 4.01 3.82 1xhxB1 GLU 418 H -0.01 0.07 0.14 -0.55 8.60 8.26 1xhxB1 GLU 418 HA -0.01 0.03 0.45 -0.75 4.29 4.01 1xhxB1 GLU 418 HB2 0.04 -0.03 0.12 -0.04 2.09 2.18 1xhxB1 GLU 418 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 1xhxB1 GLU 418 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1xhxB1 GLU 418 HG3 0.02 -0.04 0.11 -0.04 2.34 2.39 1xhxB1 GLU 419 H -0.00 0.08 0.18 -0.55 8.60 8.32 1xhxB1 GLU 419 HA -0.01 -0.04 0.43 -0.75 4.29 3.91 1xhxB1 GLU 419 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 1xhxB1 GLU 419 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1xhxB1 GLU 419 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.37 1xhxB1 GLU 419 HG3 -0.01 0.02 0.12 -0.04 2.34 2.43 1xhxB1 GLU 420 H -0.01 0.03 0.22 -0.55 8.60 8.29 1xhxB1 GLU 420 HA -0.00 0.21 0.86 -0.75 4.29 4.61 1xhxB1 GLU 420 HB2 -0.01 -0.06 -0.23 -0.04 2.09 1.75 1xhxB1 GLU 420 HB3 -0.00 0.02 0.04 -0.04 1.99 2.00 1xhxB1 GLU 420 HG2 0.02 0.06 -0.21 -0.04 2.34 2.17 1xhxB1 GLU 420 HG3 0.01 0.16 -0.14 -0.04 2.34 2.33 1xhxB1 THR 421 H -0.01 0.30 0.17 -0.55 8.28 8.19 1xhxB1 THR 421 HA -0.03 0.29 0.85 -0.75 4.39 4.75 1xhxB1 THR 421 HB -0.02 -0.04 -0.04 -0.04 4.32 4.18 1xhxB1 THR 421 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.06 1xhxB1 LYS 422 H -0.05 0.49 0.22 -0.55 8.42 8.52 1xhxB1 LYS 422 HA -0.03 0.11 0.90 -0.75 4.32 4.55 1xhxB1 LYS 422 HB2 -0.05 -0.05 -0.05 -0.04 1.87 1.67 1xhxB1 LYS 422 HB3 -0.06 0.04 -0.01 -0.04 1.79 1.72 1xhxB1 LYS 422 HG2 -0.04 0.25 -0.19 -0.04 1.46 1.44 1xhxB1 LYS 422 HG3 -0.03 -0.06 0.03 -0.04 1.46 1.36 1xhxB1 LYS 422 HD2 -0.06 -0.06 -0.07 -0.04 1.69 1.46 1xhxB1 LYS 422 HD3 -0.07 0.01 -0.13 -0.04 1.68 1.45 1xhxB1 LYS 422 HE2 -0.04 0.13 -0.06 -0.04 2.99 2.97 1xhxB1 LYS 422 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1xhxB1 ASP 423 H -0.02 0.09 0.13 -0.55 8.40 8.06 1xhxB1 ASP 423 HA -0.03 0.07 0.48 -0.75 4.63 4.40 1xhxB1 ASP 423 HB2 -0.00 -0.03 0.14 -0.04 2.71 2.78 1xhxB1 ASP 423 HB3 0.00 0.10 0.05 -0.04 2.70 2.81 1xhxB1 PRO 424 HA -0.06 0.09 0.37 -0.51 4.44 4.33 1xhxB1 PRO 424 HB2 -0.04 -0.05 -0.07 -0.04 2.28 2.08 1xhxB1 PRO 424 HB3 -0.07 0.01 0.08 -0.04 2.02 1.99 1xhxB1 PRO 424 HG2 -0.07 -0.02 0.07 -0.04 2.03 1.97 1xhxB1 PRO 424 HG3 -0.08 0.13 0.08 -0.04 2.03 2.12 1xhxB1 PRO 424 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 1xhxB1 PRO 424 HD3 -0.04 0.15 0.28 -0.04 3.65 4.00 1xhxB1 VAL 425 H -0.08 0.11 0.11 -0.55 8.24 7.83 1xhxB1 VAL 425 HA 0.03 0.14 0.57 -0.75 4.13 4.12 1xhxB1 VAL 425 HB -0.27 -0.07 0.16 -0.04 2.12 1.89 1xhxB1 VAL 425 HG13 -0.24 0.01 -0.16 -0.04 0.97 0.54 1xhxB1 VAL 425 HG23 -0.17 -0.00 -0.00 -0.04 0.95 0.74 1xhxB1 TYR 426 H 0.01 0.08 -0.06 -0.55 8.29 7.76 1xhxB1 TYR 426 HA 0.02 0.17 0.43 -0.75 4.56 4.43 1xhxB1 TYR 426 HB2 -0.16 0.22 -0.15 -0.04 3.06 2.93 1xhxB1 TYR 426 HB3 -0.20 -0.10 0.09 -0.04 2.98 2.74 1xhxB1 TYR 426 HD2 0.06 0.07 0.01 -0.04 7.15 7.24 1xhxB1 TYR 426 HE2 0.16 0.13 -0.20 -0.04 6.85 6.89 1xhxB1 THR 427 H -0.12 0.19 0.02 -0.55 8.28 7.82 1xhxB1 THR 427 HA -0.09 0.10 0.38 -0.75 4.39 4.03 1xhxB1 THR 427 HB -0.11 0.02 -0.03 -0.04 4.32 4.16 1xhxB1 THR 427 HG23 -0.10 0.02 0.07 -0.04 1.22 1.17 1xhxB1 PRO 428 HA -0.09 0.04 0.42 -0.51 4.44 4.31 1xhxB1 PRO 428 HB2 -0.50 0.11 -0.12 -0.04 2.28 1.73 1xhxB1 PRO 428 HB3 -0.74 0.01 -0.01 -0.04 2.02 1.24 1xhxB1 PRO 428 HG2 -0.27 0.16 -0.07 -0.04 2.03 1.81 1xhxB1 PRO 428 HG3 -0.06 -0.00 -0.06 -0.04 2.03 1.86 1xhxB1 PRO 428 HD2 -1.65 0.15 -0.29 -0.04 3.68 1.85 1xhxB1 PRO 428 HD3 -0.40 0.01 -0.03 -0.04 3.65 3.19 1xhxB1 MET 429 H -0.10 0.56 -0.20 -0.55 8.47 8.18 1xhxB1 MET 429 HA 0.12 0.07 0.50 -0.75 4.52 4.46 1xhxB1 MET 429 HB2 0.27 0.09 0.12 -0.04 2.15 2.59 1xhxB1 MET 429 HB3 0.08 0.02 0.11 -0.04 2.03 2.20 1xhxB1 MET 429 HG2 -0.72 0.01 -0.02 -0.04 2.63 1.86 1xhxB1 MET 429 HG3 -0.47 -0.09 -0.09 -0.04 2.56 1.87 1xhxB1 MET 429 HE3 0.32 0.07 -0.02 -0.04 2.10 2.42 1xhxB1 GLY 430 H 0.08 0.30 -0.05 -0.55 8.43 8.22 1xhxB1 GLY 430 HA2 0.16 -0.07 0.26 -0.51 4.01 3.85 1xhxB1 GLY 430 HA3 0.06 0.30 0.25 -0.51 4.01 4.11 1xhxB1 VAL 431 H 0.10 0.38 -0.27 -0.55 8.24 7.90 1xhxB1 VAL 431 HA 0.21 0.05 0.46 -0.75 4.13 4.09 1xhxB1 VAL 431 HB 0.07 0.07 0.12 -0.04 2.12 2.34 1xhxB1 VAL 431 HG13 -0.31 0.01 -0.20 -0.04 0.97 0.42 1xhxB1 VAL 431 HG23 0.08 0.04 -0.12 -0.04 0.95 0.91 1xhxB1 PHE 432 H 0.31 0.54 -0.07 -0.55 8.34 8.57 1xhxB1 PHE 432 HA -0.04 -0.00 0.66 -0.75 4.62 4.48 1xhxB1 PHE 432 HB2 0.06 0.17 0.22 -0.04 3.15 3.56 1xhxB1 PHE 432 HB3 0.20 0.02 0.07 -0.04 3.06 3.31 1xhxB1 PHE 432 HD2 -0.15 0.18 0.11 -0.04 7.28 7.38 1xhxB1 PHE 432 HE2 -0.25 -0.05 0.02 -0.04 7.38 7.05 1xhxB1 PHE 432 HZ -0.05 0.04 -0.09 -0.04 7.32 7.17 1xhxB1 ILE 433 H 0.25 0.67 -0.00 -0.55 8.25 8.62 1xhxB1 ILE 433 HA 0.31 0.06 0.40 -0.75 4.18 4.19 1xhxB1 ILE 433 HB 0.24 0.05 0.10 -0.04 1.89 2.25 1xhxB1 ILE 433 HG12 0.06 -0.02 -0.03 -0.04 1.49 1.46 1xhxB1 ILE 433 HG13 0.10 0.28 0.11 -0.04 1.21 1.66 1xhxB1 ILE 433 HG23 0.07 -0.03 -0.11 -0.04 0.93 0.82 1xhxB1 ILE 433 HD13 -0.20 -0.02 -0.08 -0.04 0.88 0.53 1xhxB1 THR 434 H 0.24 0.45 -0.17 -0.55 8.28 8.25 1xhxB1 THR 434 HA 0.32 -0.06 0.36 -0.75 4.39 4.26 1xhxB1 THR 434 HB 0.08 0.14 0.16 -0.04 4.32 4.67 1xhxB1 THR 434 HG23 0.08 0.05 -0.01 -0.04 1.22 1.29 1xhxB1 ALA 435 H 0.02 0.40 -0.25 -0.55 8.40 8.02 1xhxB1 ALA 435 HA -0.08 0.03 0.44 -0.75 4.34 3.98 1xhxB1 ALA 435 HB3 -0.34 0.03 0.18 -0.04 1.41 1.23 1xhxB1 TRP 436 H 0.22 0.67 -0.11 -0.55 7.97 8.20 1xhxB1 TRP 436 HA 0.05 -0.01 0.52 -0.75 4.62 4.43 1xhxB1 TRP 436 HB2 0.06 0.14 0.20 -0.04 3.23 3.60 1xhxB1 TRP 436 HB3 0.05 -0.03 0.03 -0.04 3.23 3.23 1xhxB1 TRP 436 HD1 0.15 0.08 -0.10 -0.04 7.22 7.31 1xhxB1 TRP 436 HE1 0.15 0.35 0.08 -0.04 10.20 10.74 1xhxB1 TRP 436 HE3 -0.04 -0.02 0.07 -0.04 7.59 7.55 1xhxB1 TRP 436 HZ2 0.04 0.03 0.05 -0.04 7.44 7.52 1xhxB1 TRP 436 HZ3 -0.40 0.02 0.01 -0.04 7.13 6.71 1xhxB1 TRP 436 HH2 -0.10 0.01 0.01 -0.04 7.19 7.08 1xhxB1 ALA 437 H 0.23 0.57 -0.13 -0.55 8.40 8.52 1xhxB1 ALA 437 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1xhxB1 ALA 437 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1xhxB1 ARG 438 H 0.09 0.60 -0.15 -0.55 8.46 8.45 1xhxB1 ARG 438 HA 0.06 -0.06 0.45 -0.75 4.34 4.03 1xhxB1 ARG 438 HB2 0.00 0.16 0.17 -0.04 1.90 2.19 1xhxB1 ARG 438 HB3 -0.07 -0.05 -0.06 -0.04 1.80 1.58 1xhxB1 ARG 438 HG2 0.13 -0.23 0.06 -0.04 1.67 1.60 1xhxB1 ARG 438 HG3 0.07 0.16 0.01 -0.04 1.67 1.87 1xhxB1 ARG 438 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 1xhxB1 ARG 438 HD3 0.13 0.12 -0.09 -0.04 3.22 3.34 1xhxB1 TYR 439 H 0.16 0.53 -0.16 -0.55 8.29 8.26 1xhxB1 TYR 439 HA -0.08 -0.03 0.36 -0.75 4.56 4.06 1xhxB1 TYR 439 HB2 -0.09 0.02 0.13 -0.04 3.06 3.07 1xhxB1 TYR 439 HB3 0.19 0.16 0.19 -0.04 2.98 3.49 1xhxB1 TYR 439 HD2 0.11 0.03 -0.07 -0.04 7.15 7.19 1xhxB1 TYR 439 HE2 0.10 0.01 -0.04 -0.04 6.85 6.87 1xhxB1 THR 440 H 0.22 0.57 -0.26 -0.55 8.28 8.26 1xhxB1 THR 440 HA 0.13 0.01 0.35 -0.75 4.39 4.12 1xhxB1 THR 440 HB 0.03 0.10 0.19 -0.04 4.32 4.60 1xhxB1 THR 440 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 1xhxB1 THR 441 H 0.11 0.46 -0.04 -0.55 8.28 8.26 1xhxB1 THR 441 HA 0.61 0.00 0.33 -0.75 4.39 4.58 1xhxB1 THR 441 HB 0.14 0.04 0.18 -0.04 4.32 4.63 1xhxB1 THR 441 HG23 0.32 -0.04 -0.21 -0.04 1.22 1.25 1xhxB1 ILE 442 H -0.14 0.80 -0.01 -0.55 8.25 8.35 1xhxB1 ILE 442 HA -0.31 -0.03 0.35 -0.75 4.18 3.44 1xhxB1 ILE 442 HB -0.37 0.10 0.06 -0.04 1.89 1.64 1xhxB1 ILE 442 HG12 -1.75 -0.04 -0.05 -0.04 1.49 -0.39 1xhxB1 ILE 442 HG13 -0.75 0.01 0.05 -0.04 1.21 0.47 1xhxB1 ILE 442 HG23 -0.51 -0.01 -0.18 -0.04 0.93 0.19 1xhxB1 ILE 442 HD13 -0.74 -0.01 -0.10 -0.04 0.88 -0.01 1xhxB1 THR 443 H -0.25 0.66 -0.13 -0.55 8.28 8.02 1xhxB1 THR 443 HA -0.13 0.01 0.40 -0.75 4.39 3.92 1xhxB1 THR 443 HB -0.20 -0.06 0.02 -0.04 4.32 4.04 1xhxB1 THR 443 HG23 -0.70 0.00 0.04 -0.04 1.22 0.52 1xhxB1 ALA 444 H -0.05 0.46 -0.25 -0.55 8.40 8.01 1xhxB1 ALA 444 HA -0.22 0.03 0.43 -0.75 4.34 3.83 1xhxB1 ALA 444 HB3 -0.45 0.02 0.02 -0.04 1.41 0.96 1xhxB1 ALA 445 H -0.11 0.67 -0.09 -0.55 8.40 8.32 1xhxB1 ALA 445 HA -0.10 -0.00 0.31 -0.75 4.34 3.79 1xhxB1 ALA 445 HB3 0.04 0.00 0.00 -0.04 1.41 1.42 1xhxB1 GLN 446 H -0.07 0.78 -0.10 -0.55 8.47 8.53 1xhxB1 GLN 446 HA 0.05 -0.02 0.35 -0.75 4.36 3.98 1xhxB1 GLN 446 HB2 0.07 0.01 0.11 -0.04 2.15 2.30 1xhxB1 GLN 446 HB3 -0.04 0.09 0.12 -0.04 2.02 2.14 1xhxB1 GLN 446 HG2 -0.15 -0.01 -0.02 -0.04 2.40 2.18 1xhxB1 GLN 446 HG3 -0.23 0.00 -0.18 -0.04 2.39 1.95 1xhxB1 GLN 446 HE21 -1.07 0.43 0.32 -0.04 6.97 6.61 1xhxB1 GLN 446 HE22 -0.66 -0.05 0.08 -0.04 7.69 7.02 1xhxB1 ALA 447 H -0.10 0.48 -0.37 -0.55 8.40 7.86 1xhxB1 ALA 447 HA -0.09 0.00 0.44 -0.75 4.34 3.94 1xhxB1 ALA 447 HB3 -0.12 0.02 0.08 -0.04 1.41 1.36 1xhxB1 CYS 448 H -0.08 0.48 -0.57 -0.55 8.50 7.78 1xhxB1 CYS 448 HA -0.06 0.07 0.80 -0.75 4.58 4.63 1xhxB1 CYS 448 HB2 -0.11 0.10 0.07 -0.04 2.97 2.99 1xhxB1 CYS 448 HB3 -0.08 -0.13 0.11 -0.04 2.97 2.83 1xhxB1 TYR 449 H 0.07 0.49 -0.38 -0.55 8.29 7.91 1xhxB1 TYR 449 HA 0.01 0.03 0.32 -0.75 4.56 4.17 1xhxB1 TYR 449 HB2 -0.15 0.32 0.24 -0.04 3.06 3.43 1xhxB1 TYR 449 HB3 -0.10 -0.10 0.09 -0.04 2.98 2.83 1xhxB1 TYR 449 HD2 -0.06 -0.05 -0.09 -0.04 7.15 6.90 1xhxB1 TYR 449 HE2 0.02 -0.06 -0.21 -0.04 6.85 6.56 1xhxB1 ASP 450 H 0.06 0.11 -0.21 -0.55 8.40 7.80 1xhxB1 ASP 450 HA -0.03 0.08 0.45 -0.75 4.63 4.39 1xhxB1 ASP 450 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 1xhxB1 ASP 450 HB3 0.04 -0.00 0.09 -0.04 2.70 2.78 1xhxB1 ARG 451 H -0.02 0.49 -0.29 -0.55 8.46 8.09 1xhxB1 ARG 451 HA 0.04 0.19 0.98 -0.75 4.34 4.80 1xhxB1 ARG 451 HB2 -0.02 0.03 0.05 -0.04 1.90 1.92 1xhxB1 ARG 451 HB3 -0.01 -0.03 0.19 -0.04 1.80 1.91 1xhxB1 ARG 451 HG2 0.01 0.01 -0.07 -0.04 1.67 1.58 1xhxB1 ARG 451 HG3 -0.00 -0.10 -0.34 -0.04 1.67 1.18 1xhxB1 ARG 451 HD2 -0.01 -0.08 -0.06 -0.04 3.22 3.03 1xhxB1 ARG 451 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.07 1xhxB1 ILE 452 H -0.03 0.31 0.01 -0.55 8.25 7.99 1xhxB1 ILE 452 HA 0.02 0.03 0.50 -0.75 4.18 3.98 1xhxB1 ILE 452 HB 0.05 0.14 -0.07 -0.04 1.89 1.97 1xhxB1 ILE 452 HG12 0.36 -0.05 -0.21 -0.04 1.49 1.55 1xhxB1 ILE 452 HG13 0.21 -0.06 -0.35 -0.04 1.21 0.97 1xhxB1 ILE 452 HG23 0.08 0.05 -0.03 -0.04 0.93 0.99 1xhxB1 ILE 452 HD13 0.09 0.01 -0.05 -0.04 0.88 0.89 1xhxB1 ILE 453 H -0.03 0.63 0.46 -0.55 8.25 8.76 1xhxB1 ILE 453 HA -0.19 0.18 0.96 -0.75 4.18 4.38 1xhxB1 ILE 453 HB -0.28 -0.02 0.03 -0.04 1.89 1.58 1xhxB1 ILE 453 HG12 -1.28 0.01 -0.14 -0.04 1.49 0.04 1xhxB1 ILE 453 HG13 -0.31 0.14 -0.12 -0.04 1.21 0.87 1xhxB1 ILE 453 HG23 -0.91 -0.03 -0.18 -0.04 0.93 -0.23 1xhxB1 ILE 453 HD13 -0.11 -0.02 -0.39 -0.04 0.88 0.32 1xhxB1 TYR 454 H -0.02 0.33 0.36 -0.55 8.29 8.40 1xhxB1 TYR 454 HA -0.24 0.26 0.99 -0.75 4.56 4.82 1xhxB1 TYR 454 HB2 -0.72 0.06 -0.26 -0.04 3.06 2.09 1xhxB1 TYR 454 HB3 -0.66 -0.06 -0.02 -0.04 2.98 2.19 1xhxB1 TYR 454 HD2 -0.82 0.00 -0.21 -0.04 7.15 6.08 1xhxB1 TYR 454 HE2 -0.05 -0.07 -0.16 -0.04 6.85 6.53 1xhxB1 CYS 455 H -0.43 0.70 0.37 -0.55 8.50 8.59 1xhxB1 CYS 455 HA -0.07 0.34 1.10 -0.75 4.58 5.20 1xhxB1 CYS 455 HB2 0.06 -0.10 0.07 -0.04 2.97 2.96 1xhxB1 CYS 455 HB3 0.24 0.06 -0.03 -0.04 2.97 3.19 1xhxB1 ASP 456 H -0.05 0.50 0.12 -0.55 8.40 8.42 1xhxB1 ASP 456 HA -0.14 0.13 0.81 -0.75 4.63 4.67 1xhxB1 ASP 456 HB2 -0.35 0.01 -0.12 -0.04 2.71 2.22 1xhxB1 ASP 456 HB3 0.07 -0.01 0.11 -0.04 2.70 2.83 1xhxB1 THR 457 H 0.08 0.80 0.03 -0.55 8.28 8.64 1xhxB1 THR 457 HA 0.13 -0.09 0.43 -0.75 4.39 4.10 1xhxB1 THR 457 HB 0.09 0.03 0.17 -0.04 4.32 4.57 1xhxB1 THR 457 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.20 1xhxB1 ASP 458 H 0.08 0.41 0.44 -0.55 8.40 8.79 1xhxB1 ASP 458 HA -0.06 0.24 0.95 -0.75 4.63 5.01 1xhxB1 ASP 458 HB2 -0.18 -0.03 0.28 -0.04 2.71 2.74 1xhxB1 ASP 458 HB3 -0.17 -0.06 0.04 -0.04 2.70 2.48 1xhxB1 SER 459 H 0.21 0.16 -0.11 -0.55 8.46 8.17 1xhxB1 SER 459 HA 0.58 0.40 1.07 -0.75 4.49 5.78 1xhxB1 SER 459 HB2 0.38 0.08 0.07 -0.04 3.95 4.43 1xhxB1 SER 459 HB3 0.27 -0.05 -0.11 -0.04 3.93 3.99 1xhxB1 ILE 460 H 0.46 0.55 0.37 -0.55 8.25 9.07 1xhxB1 ILE 460 HA 0.22 0.29 1.04 -0.75 4.18 4.99 1xhxB1 ILE 460 HB 0.03 0.04 0.01 -0.04 1.89 1.93 1xhxB1 ILE 460 HG12 -0.07 -0.01 0.05 -0.04 1.49 1.42 1xhxB1 ILE 460 HG13 0.11 -0.02 -0.09 -0.04 1.21 1.17 1xhxB1 ILE 460 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.69 1xhxB1 ILE 460 HD13 -0.72 0.01 -0.20 -0.04 0.88 -0.06 1xhxB1 HIS 461 H 0.27 0.66 0.40 -0.55 8.41 9.19 1xhxB1 HIS 461 HA 0.14 0.31 1.11 -0.75 4.63 5.43 1xhxB1 HIS 461 HB2 -0.02 -0.16 0.16 -0.04 3.26 3.21 1xhxB1 HIS 461 HB3 0.18 0.07 -0.02 -0.04 3.20 3.39 1xhxB1 HIS 461 HD2 0.21 -0.17 -0.74 -0.04 6.97 6.22 1xhxB1 HIS 461 HE1 -0.01 -0.01 -0.20 -0.04 7.75 7.49 1xhxB1 LEU 462 H 0.07 0.71 0.39 -0.55 8.37 9.00 1xhxB1 LEU 462 HA -0.02 0.26 1.08 -0.75 4.35 4.92 1xhxB1 LEU 462 HB2 0.03 -0.00 -0.03 -0.04 1.64 1.59 1xhxB1 LEU 462 HB3 -0.00 0.08 0.05 -0.04 1.64 1.73 1xhxB1 LEU 462 HG 0.12 -0.06 -0.33 -0.04 1.64 1.34 1xhxB1 LEU 462 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.76 1xhxB1 LEU 462 HD23 -0.02 0.00 -0.28 -0.04 0.89 0.55 1xhxB1 THR 463 H -0.05 0.47 0.31 -0.55 8.28 8.46 1xhxB1 THR 463 HA -0.05 0.14 0.72 -0.75 4.39 4.45 1xhxB1 THR 463 HB 0.02 -0.05 0.12 -0.04 4.32 4.36 1xhxB1 THR 463 HG23 -0.10 0.01 -0.01 -0.04 1.22 1.08 1xhxB1 GLY 464 H -0.06 0.52 0.13 -0.55 8.43 8.47 1xhxB1 GLY 464 HA2 -0.04 -0.06 0.31 -0.51 4.01 3.72 1xhxB1 GLY 464 HA3 -0.04 0.13 0.54 -0.51 4.01 4.13 1xhxB1 THR 465 H -0.05 0.04 0.10 -0.55 8.28 7.82 1xhxB1 THR 465 HA -0.12 0.30 0.83 -0.75 4.39 4.64 1xhxB1 THR 465 HB -0.09 -0.00 0.10 -0.04 4.32 4.28 1xhxB1 THR 465 HG23 -0.10 0.01 -0.16 -0.04 1.22 0.92 1xhxB1 GLU 466 H -0.04 0.03 0.01 -0.55 8.60 8.06 1xhxB1 GLU 466 HA -0.02 0.16 0.82 -0.75 4.29 4.49 1xhxB1 GLU 466 HB2 -0.02 -0.00 -0.01 -0.04 2.09 2.01 1xhxB1 GLU 466 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 1xhxB1 GLU 466 HG2 -0.02 0.04 -0.09 -0.04 2.34 2.23 1xhxB1 GLU 466 HG3 -0.02 -0.12 -0.01 -0.04 2.34 2.14 1xhxB1 ILE 467 H 0.01 0.10 0.06 -0.55 8.25 7.88 1xhxB1 ILE 467 HA 0.11 0.13 0.33 -0.75 4.18 4.00 1xhxB1 ILE 467 HB 0.04 -0.05 0.05 -0.04 1.89 1.88 1xhxB1 ILE 467 HG12 0.26 0.04 -0.08 -0.04 1.49 1.67 1xhxB1 ILE 467 HG13 0.02 -0.03 0.00 -0.04 1.21 1.17 1xhxB1 ILE 467 HG23 -0.02 0.04 -0.24 -0.04 0.93 0.67 1xhxB1 ILE 467 HD13 0.16 0.00 -0.04 -0.04 0.88 0.96 1xhxB1 PRO 468 HA -0.05 0.03 0.41 -0.51 4.44 4.32 1xhxB1 PRO 468 HB2 -0.18 -0.09 -0.01 -0.04 2.28 1.97 1xhxB1 PRO 468 HB3 -0.10 0.05 0.06 -0.04 2.02 1.99 1xhxB1 PRO 468 HG2 -0.18 0.06 -0.01 -0.04 2.03 1.87 1xhxB1 PRO 468 HG3 -0.06 0.12 0.03 -0.04 2.03 2.08 1xhxB1 PRO 468 HD2 -0.29 0.05 0.07 -0.04 3.68 3.47 1xhxB1 PRO 468 HD3 0.03 0.24 0.15 -0.04 3.65 4.02 1xhxB1 ASP 469 H -0.04 0.17 0.18 -0.55 8.40 8.15 1xhxB1 ASP 469 HA -0.03 0.11 0.39 -0.75 4.63 4.34 1xhxB1 ASP 469 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 1xhxB1 ASP 469 HB3 -0.02 0.02 0.05 -0.04 2.70 2.71 1xhxB1 VAL 470 H -0.07 0.08 -0.23 -0.55 8.24 7.47 1xhxB1 VAL 470 HA -0.05 0.08 0.33 -0.75 4.13 3.74 1xhxB1 VAL 470 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 1xhxB1 VAL 470 HG13 -0.12 0.04 -0.20 -0.04 0.97 0.65 1xhxB1 VAL 470 HG23 -0.07 0.02 0.05 -0.04 0.95 0.91 1xhxB1 ILE 471 H -0.13 0.35 -0.52 -0.55 8.25 7.40 1xhxB1 ILE 471 HA -0.11 0.27 1.06 -0.75 4.18 4.65 1xhxB1 ILE 471 HB -0.33 -0.02 0.03 -0.04 1.89 1.52 1xhxB1 ILE 471 HG12 -0.34 -0.01 -0.09 -0.04 1.49 1.01 1xhxB1 ILE 471 HG13 -0.31 0.05 -0.41 -0.04 1.21 0.51 1xhxB1 ILE 471 HG23 -0.32 0.00 -0.21 -0.04 0.93 0.36 1xhxB1 ILE 471 HD13 -0.98 -0.01 -0.14 -0.04 0.88 -0.29 1xhxB1 LYS 472 H -0.06 0.36 -0.17 -0.55 8.42 7.99 1xhxB1 LYS 472 HA -0.00 0.03 0.30 -0.75 4.32 3.89 1xhxB1 LYS 472 HB2 -0.01 0.10 0.12 -0.04 1.87 2.04 1xhxB1 LYS 472 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1xhxB1 LYS 472 HG2 0.00 -0.03 -0.08 -0.04 1.46 1.31 1xhxB1 LYS 472 HG3 -0.03 0.06 -0.06 -0.04 1.46 1.39 1xhxB1 LYS 472 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1xhxB1 LYS 472 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1xhxB1 LYS 472 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1xhxB1 LYS 472 HE3 -0.01 0.05 -0.09 -0.04 2.99 2.90 1xhxB1 ASP 473 H 0.01 0.12 -0.39 -0.55 8.40 7.59 1xhxB1 ASP 473 HA 0.08 0.09 0.43 -0.75 4.63 4.47 1xhxB1 ASP 473 HB2 0.03 0.02 -0.00 -0.04 2.71 2.71 1xhxB1 ASP 473 HB3 0.06 0.02 -0.06 -0.04 2.70 2.69 1xhxB1 ILE 474 H 0.06 0.30 -0.26 -0.55 8.25 7.80 1xhxB1 ILE 474 HA 0.16 0.22 0.85 -0.75 4.18 4.65 1xhxB1 ILE 474 HB 0.06 -0.03 0.20 -0.04 1.89 2.08 1xhxB1 ILE 474 HG12 0.01 -0.03 0.06 -0.04 1.49 1.48 1xhxB1 ILE 474 HG13 0.11 0.02 -0.10 -0.04 1.21 1.20 1xhxB1 ILE 474 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1xhxB1 ILE 474 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.89 1xhxB1 VAL 475 H 0.18 0.32 -0.38 -0.55 8.24 7.81 1xhxB1 VAL 475 HA 0.32 0.24 0.93 -0.75 4.13 4.87 1xhxB1 VAL 475 HB 0.12 0.07 0.08 -0.04 2.12 2.36 1xhxB1 VAL 475 HG13 0.28 -0.01 -0.14 -0.04 0.97 1.07 1xhxB1 VAL 475 HG23 -0.03 0.09 -0.18 -0.04 0.95 0.79 1xhxB1 ASP 476 H 0.26 0.77 0.08 -0.55 8.40 8.96 1xhxB1 ASP 476 HA 0.08 0.07 0.46 -0.75 4.63 4.48 1xhxB1 ASP 476 HB2 -0.10 0.26 -0.18 -0.04 2.71 2.65 1xhxB1 ASP 476 HB3 -0.06 -0.01 -0.18 -0.04 2.70 2.40 1xhxB1 PRO 477 HA 0.07 0.05 0.40 -0.51 4.44 4.46 1xhxB1 PRO 477 HB2 0.01 -0.00 0.03 -0.04 2.28 2.28 1xhxB1 PRO 477 HB3 0.02 0.06 0.08 -0.04 2.02 2.15 1xhxB1 PRO 477 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1xhxB1 PRO 477 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 1xhxB1 PRO 477 HD2 0.01 0.08 0.18 -0.04 3.68 3.92 1xhxB1 PRO 477 HD3 0.06 0.17 0.18 -0.04 3.65 4.02 1xhxB1 LYS 478 H -0.01 -0.07 -0.20 -0.55 8.42 7.58 1xhxB1 LYS 478 HA 0.01 0.28 1.03 -0.75 4.32 4.88 1xhxB1 LYS 478 HB2 -0.03 -0.04 -0.03 -0.04 1.87 1.74 1xhxB1 LYS 478 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 1xhxB1 LYS 478 HG2 -0.00 -0.11 -0.42 -0.04 1.46 0.88 1xhxB1 LYS 478 HG3 -0.01 -0.00 -0.09 -0.04 1.46 1.32 1xhxB1 LYS 478 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1xhxB1 LYS 478 HD3 0.01 0.19 -0.02 -0.04 1.68 1.81 1xhxB1 LYS 478 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 1xhxB1 LYS 478 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1xhxB1 LYS 479 H -0.08 -0.07 -0.04 -0.55 8.42 7.68 1xhxB1 LYS 479 HA -0.06 -0.02 0.33 -0.75 4.32 3.81 1xhxB1 LYS 479 HB2 -0.41 -0.01 -0.02 -0.04 1.87 1.39 1xhxB1 LYS 479 HB3 -0.27 0.13 -0.12 -0.04 1.79 1.48 1xhxB1 LYS 479 HG2 -0.18 0.01 0.01 -0.04 1.46 1.26 1xhxB1 LYS 479 HG3 -0.22 -0.09 0.03 -0.04 1.46 1.14 1xhxB1 LYS 479 HD2 -0.89 0.04 -0.05 -0.04 1.69 0.74 1xhxB1 LYS 479 HD3 -0.65 0.05 -0.05 -0.04 1.68 0.99 1xhxB1 LYS 479 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1xhxB1 LYS 479 HE3 -0.19 -0.04 -0.01 -0.04 2.99 2.72 1xhxB1 LEU 480 H -0.02 0.05 0.15 -0.55 8.37 8.01 1xhxB1 LEU 480 HA -0.01 0.09 0.43 -0.75 4.35 4.11 1xhxB1 LEU 480 HB2 -0.09 -0.00 0.12 -0.04 1.64 1.62 1xhxB1 LEU 480 HB3 -0.10 -0.03 0.14 -0.04 1.64 1.61 1xhxB1 LEU 480 HG -0.07 0.03 -0.21 -0.04 1.64 1.34 1xhxB1 LEU 480 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 1xhxB1 LEU 480 HD23 -0.36 -0.00 -0.08 -0.04 0.89 0.41 1xhxB1 GLY 481 H -0.04 0.52 0.28 -0.55 8.43 8.64 1xhxB1 GLY 481 HA2 -0.15 -0.04 0.28 -0.51 4.01 3.59 1xhxB1 GLY 481 HA3 -0.07 0.08 0.49 -0.51 4.01 4.00 1xhxB1 TYR 482 H 0.18 0.43 -0.28 -0.55 8.29 8.07 1xhxB1 TYR 482 HA 0.01 0.17 0.74 -0.75 4.56 4.73 1xhxB1 TYR 482 HB2 0.01 0.13 -0.10 -0.04 3.06 3.06 1xhxB1 TYR 482 HB3 0.08 0.00 -0.22 -0.04 2.98 2.80 1xhxB1 TYR 482 HD2 0.03 0.05 -0.54 -0.04 7.15 6.65 1xhxB1 TYR 482 HE2 0.03 0.10 -0.03 -0.04 6.85 6.91 1xhxB1 TRP 483 H 0.39 0.72 0.31 -0.55 7.97 8.85 1xhxB1 TRP 483 HA 0.11 0.05 0.49 -0.75 4.62 4.52 1xhxB1 TRP 483 HB2 0.00 0.03 0.03 -0.04 3.23 3.25 1xhxB1 TRP 483 HB3 0.12 -0.06 -0.18 -0.04 3.23 3.06 1xhxB1 TRP 483 HD1 -0.07 0.11 0.01 -0.04 7.22 7.23 1xhxB1 TRP 483 HE1 -0.07 0.04 -0.07 -0.04 10.20 10.05 1xhxB1 TRP 483 HE3 0.17 -0.07 -0.51 -0.04 7.59 7.14 1xhxB1 TRP 483 HZ2 -0.03 0.10 -0.34 -0.04 7.44 7.13 1xhxB1 TRP 483 HZ3 0.12 -0.01 -0.26 -0.04 7.13 6.94 1xhxB1 TRP 483 HH2 0.04 -0.05 -0.26 -0.04 7.19 6.87 1xhxB1 ALA 484 H 0.28 0.85 0.32 -0.55 8.40 9.30 1xhxB1 ALA 484 HA 0.26 0.04 0.66 -0.75 4.34 4.55 1xhxB1 ALA 484 HB3 0.13 0.04 0.01 -0.04 1.41 1.55 1xhxB1 HIS 485 H 0.29 0.15 0.02 -0.55 8.41 8.32 1xhxB1 HIS 485 HA -0.39 0.09 0.58 -0.75 4.63 4.16 1xhxB1 HIS 485 HB2 0.09 -0.01 0.05 -0.04 3.26 3.36 1xhxB1 HIS 485 HB3 -0.00 -0.01 0.16 -0.04 3.20 3.30 1xhxB1 HIS 485 HD2 -0.44 0.10 0.02 -0.04 6.97 6.60 1xhxB1 HIS 485 HE1 -0.12 -0.01 -0.06 -0.04 7.75 7.52 1xhxB1 GLU 486 H 0.03 0.39 0.40 -0.55 8.60 8.87 1xhxB1 GLU 486 HA 0.00 0.13 0.56 -0.75 4.29 4.23 1xhxB1 GLU 486 HB2 0.09 -0.01 0.00 -0.04 2.09 2.13 1xhxB1 GLU 486 HB3 0.04 -0.03 -0.06 -0.04 1.99 1.91 1xhxB1 GLU 486 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 1xhxB1 GLU 486 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 1xhxB1 SER 487 H 0.01 0.38 0.23 -0.55 8.46 8.53 1xhxB1 SER 487 HA -0.12 0.18 0.47 -0.75 4.49 4.27 1xhxB1 SER 487 HB2 0.04 -0.00 0.13 -0.04 3.95 4.08 1xhxB1 SER 487 HB3 0.01 0.18 -0.23 -0.04 3.93 3.84 1xhxB1 THR 488 H 0.04 0.34 0.30 -0.55 8.28 8.41 1xhxB1 THR 488 HA -0.10 0.23 1.07 -0.75 4.39 4.84 1xhxB1 THR 488 HB 0.01 -0.05 0.20 -0.04 4.32 4.44 1xhxB1 THR 488 HG23 -0.07 0.03 0.04 -0.04 1.22 1.17 1xhxB1 PHE 489 H -0.53 0.75 0.33 -0.55 8.34 8.33 1xhxB1 PHE 489 HA 0.00 0.14 1.15 -0.75 4.62 5.15 1xhxB1 PHE 489 HB2 0.00 -0.03 0.00 -0.04 3.15 3.09 1xhxB1 PHE 489 HB3 0.01 -0.06 -0.24 -0.04 3.06 2.73 1xhxB1 PHE 489 HD2 0.02 -0.01 -0.46 -0.04 7.28 6.79 1xhxB1 PHE 489 HE2 0.04 0.12 -0.35 -0.04 7.38 7.15 1xhxB1 PHE 489 HZ 0.05 0.04 -0.24 -0.04 7.32 7.12 1xhxB1 LYS 490 H -0.04 0.71 0.38 -0.55 8.42 8.91 1xhxB1 LYS 490 HA 0.08 0.06 0.65 -0.75 4.32 4.35 1xhxB1 LYS 490 HB2 -0.71 -0.01 0.06 -0.04 1.87 1.16 1xhxB1 LYS 490 HB3 -0.20 -0.01 0.08 -0.04 1.79 1.62 1xhxB1 LYS 490 HG2 -0.08 0.01 -0.06 -0.04 1.46 1.29 1xhxB1 LYS 490 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 1xhxB1 LYS 490 HD2 -0.34 -0.00 -0.04 -0.04 1.69 1.26 1xhxB1 LYS 490 HD3 -0.17 -0.01 -0.05 -0.04 1.68 1.41 1xhxB1 LYS 490 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1xhxB1 LYS 490 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1xhxB1 ARG 491 H 0.15 0.10 0.21 -0.55 8.46 8.37 1xhxB1 ARG 491 HA 0.17 0.49 0.64 -0.75 4.34 4.89 1xhxB1 ARG 491 HB2 -0.08 0.09 0.14 -0.04 1.90 2.00 1xhxB1 ARG 491 HB3 -0.07 0.05 -0.06 -0.04 1.80 1.67 1xhxB1 ARG 491 HG2 -0.18 -0.10 -0.11 -0.04 1.67 1.24 1xhxB1 ARG 491 HG3 -0.16 -0.07 -0.16 -0.04 1.67 1.23 1xhxB1 ARG 491 HD2 -1.20 0.03 -0.09 -0.04 3.22 1.91 1xhxB1 ARG 491 HD3 -0.42 0.03 -0.08 -0.04 3.22 2.72 1xhxB1 ALA 492 H 0.11 0.62 0.37 -0.55 8.40 8.95 1xhxB1 ALA 492 HA -0.00 0.09 0.63 -0.75 4.34 4.30 1xhxB1 ALA 492 HB3 -0.76 0.00 -0.06 -0.04 1.41 0.55 1xhxB1 LYS 493 H -0.32 0.45 0.26 -0.55 8.42 8.26 1xhxB1 LYS 493 HA 0.10 0.34 0.69 -0.75 4.32 4.70 1xhxB1 LYS 493 HB2 0.17 0.01 -0.20 -0.04 1.87 1.81 1xhxB1 LYS 493 HB3 -0.03 -0.10 0.02 -0.04 1.79 1.64 1xhxB1 LYS 493 HG2 0.15 -0.08 -0.38 -0.04 1.46 1.10 1xhxB1 LYS 493 HG3 0.13 0.09 -0.46 -0.04 1.46 1.18 1xhxB1 LYS 493 HD2 0.18 -0.06 -0.09 -0.04 1.69 1.68 1xhxB1 LYS 493 HD3 0.18 -0.01 -0.06 -0.04 1.68 1.75 1xhxB1 LYS 493 HE2 0.08 -0.09 -0.08 -0.04 2.99 2.86 1xhxB1 LYS 493 HE3 0.10 0.11 -0.18 -0.04 2.99 2.98 1xhxB1 TYR 494 H 0.25 0.38 0.14 -0.55 8.29 8.51 1xhxB1 TYR 494 HA 0.07 0.14 1.05 -0.75 4.56 5.07 1xhxB1 TYR 494 HB2 -0.08 0.09 0.07 -0.04 3.06 3.10 1xhxB1 TYR 494 HB3 -0.17 -0.01 -0.08 -0.04 2.98 2.68 1xhxB1 TYR 494 HD2 -0.51 0.03 -0.14 -0.04 7.15 6.49 1xhxB1 TYR 494 HE2 -0.87 0.00 -0.20 -0.04 6.85 5.75 1xhxB1 LEU 495 H 0.14 0.52 0.30 -0.55 8.37 8.78 1xhxB1 LEU 495 HA 0.01 0.06 0.72 -0.75 4.35 4.38 1xhxB1 LEU 495 HB2 -0.12 0.02 0.07 -0.04 1.64 1.58 1xhxB1 LEU 495 HB3 -0.13 -0.04 0.03 -0.04 1.64 1.46 1xhxB1 LEU 495 HG -0.19 0.03 -0.13 -0.04 1.64 1.31 1xhxB1 LEU 495 HD13 -0.96 -0.04 -0.25 -0.04 0.93 -0.35 1xhxB1 LEU 495 HD23 -0.10 0.04 -0.13 -0.04 0.89 0.67 1xhxB1 ARG 496 H 0.06 0.44 0.23 -0.55 8.46 8.63 1xhxB1 ARG 496 HA 0.03 0.09 0.32 -0.75 4.34 4.03 1xhxB1 ARG 496 HB2 0.03 -0.11 0.19 -0.04 1.90 1.97 1xhxB1 ARG 496 HB3 0.01 0.24 0.03 -0.04 1.80 2.03 1xhxB1 ARG 496 HG2 -0.01 -0.10 -0.23 -0.04 1.67 1.28 1xhxB1 ARG 496 HG3 0.03 0.14 -0.24 -0.04 1.67 1.56 1xhxB1 ARG 496 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.02 1xhxB1 ARG 496 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1xhxB1 GLN 497 H 0.08 0.17 0.10 -0.55 8.47 8.28 1xhxB1 GLN 497 HA 0.34 -0.00 0.30 -0.75 4.36 4.24 1xhxB1 GLN 497 HB2 0.10 0.03 0.12 -0.04 2.15 2.36 1xhxB1 GLN 497 HB3 0.16 -0.01 -0.05 -0.04 2.02 2.09 1xhxB1 GLN 497 HG2 0.17 -0.03 -0.16 -0.04 2.40 2.33 1xhxB1 GLN 497 HG3 0.11 -0.02 0.05 -0.04 2.39 2.48 1xhxB1 GLN 497 HE21 0.12 0.61 0.17 -0.04 6.97 7.83 1xhxB1 GLN 497 HE22 0.12 -0.12 0.10 -0.04 7.69 7.74 1xhxB1 LYS 498 H 0.44 0.12 0.10 -0.55 8.42 8.52 1xhxB1 LYS 498 HA 0.29 -0.00 0.26 -0.75 4.32 4.11 1xhxB1 LYS 498 HB2 0.12 0.23 -0.29 -0.04 1.87 1.89 1xhxB1 LYS 498 HB3 0.10 -0.08 0.14 -0.04 1.79 1.90 1xhxB1 LYS 498 HG2 0.19 0.01 -0.01 -0.04 1.46 1.61 1xhxB1 LYS 498 HG3 0.22 -0.06 -0.11 -0.04 1.46 1.47 1xhxB1 LYS 498 HD2 0.11 -0.01 -0.12 -0.04 1.69 1.63 1xhxB1 LYS 498 HD3 0.10 0.00 -0.06 -0.04 1.68 1.68 1xhxB1 LYS 498 HE2 0.09 -0.00 -0.04 -0.04 2.99 3.00 1xhxB1 LYS 498 HE3 0.11 0.01 -0.03 -0.04 2.99 3.03 1xhxB1 THR 499 H 0.13 0.50 -0.46 -0.55 8.28 7.90 1xhxB1 THR 499 HA 0.01 0.41 1.13 -0.75 4.39 5.19 1xhxB1 THR 499 HB 0.03 -0.20 0.14 -0.04 4.32 4.25 1xhxB1 THR 499 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 1xhxB1 TYR 500 H -0.38 0.70 0.33 -0.55 8.29 8.39 1xhxB1 TYR 500 HA 0.00 0.15 0.73 -0.75 4.56 4.69 1xhxB1 TYR 500 HB2 -1.05 0.07 0.06 -0.04 3.06 2.10 1xhxB1 TYR 500 HB3 -0.42 0.02 -0.12 -0.04 2.98 2.41 1xhxB1 TYR 500 HD2 -0.45 -0.00 -0.41 -0.04 7.15 6.25 1xhxB1 TYR 500 HE2 -0.03 -0.03 -0.21 -0.04 6.85 6.54 1xhxB1 ILE 501 H -0.47 0.51 0.35 -0.55 8.25 8.09 1xhxB1 ILE 501 HA -0.70 0.32 1.06 -0.75 4.18 4.10 1xhxB1 ILE 501 HB -0.89 0.00 0.01 -0.04 1.89 0.96 1xhxB1 ILE 501 HG12 -0.64 0.12 0.10 -0.04 1.49 1.03 1xhxB1 ILE 501 HG13 -0.71 -0.09 -0.13 -0.04 1.21 0.24 1xhxB1 ILE 501 HG23 -1.54 -0.03 -0.22 -0.04 0.93 -0.90 1xhxB1 ILE 501 HD13 -0.95 0.00 -0.17 -0.04 0.88 -0.28 1xhxB1 GLN 502 H -0.47 0.54 0.37 -0.55 8.47 8.36 1xhxB1 GLN 502 HA -0.19 0.27 0.94 -0.75 4.36 4.63 1xhxB1 GLN 502 HB2 -0.11 -0.04 -0.08 -0.04 2.15 1.87 1xhxB1 GLN 502 HB3 -0.17 0.01 -0.07 -0.04 2.02 1.75 1xhxB1 GLN 502 HG2 -0.75 0.06 -0.16 -0.04 2.40 1.52 1xhxB1 GLN 502 HG3 -0.23 -0.10 -0.72 -0.04 2.39 1.31 1xhxB1 GLN 502 HE21 0.05 -0.02 -0.23 -0.04 6.97 6.74 1xhxB1 GLN 502 HE22 -0.01 0.03 -0.23 -0.04 7.69 7.43 1xhxB1 ASP 503 H 0.10 0.59 0.26 -0.55 8.40 8.80 1xhxB1 ASP 503 HA 0.14 0.19 0.66 -0.75 4.63 4.87 1xhxB1 ASP 503 HB2 0.06 -0.01 0.20 -0.04 2.71 2.92 1xhxB1 ASP 503 HB3 -0.06 -0.03 0.03 -0.04 2.70 2.60 1xhxB1 ILE 504 H 0.02 0.89 0.17 -0.55 8.25 8.79 1xhxB1 ILE 504 HA 0.08 0.12 0.76 -0.75 4.18 4.39 1xhxB1 ILE 504 HB 0.03 -0.06 0.02 -0.04 1.89 1.83 1xhxB1 ILE 504 HG12 0.01 -0.03 -0.17 -0.04 1.49 1.26 1xhxB1 ILE 504 HG13 0.01 -0.00 -0.10 -0.04 1.21 1.07 1xhxB1 ILE 504 HG23 0.07 0.07 -0.07 -0.04 0.93 0.96 1xhxB1 ILE 504 HD13 0.10 -0.00 -0.20 -0.04 0.88 0.74 1xhxB1 TYR 505 H 0.14 0.56 0.37 -0.55 8.29 8.81 1xhxB1 TYR 505 HA -0.05 0.15 0.63 -0.75 4.56 4.53 1xhxB1 TYR 505 HB2 -0.06 0.10 -0.03 -0.04 3.06 3.03 1xhxB1 TYR 505 HB3 -0.04 -0.01 -0.24 -0.04 2.98 2.65 1xhxB1 TYR 505 HD2 -0.55 0.08 -0.26 -0.04 7.15 6.37 1xhxB1 TYR 505 HE2 -0.48 0.07 -0.21 -0.04 6.85 6.19 1xhxB1 MET 506 H 0.18 0.68 0.45 -0.55 8.47 9.23 1xhxB1 MET 506 HA 0.08 0.20 0.95 -0.75 4.52 5.01 1xhxB1 MET 506 HB2 0.08 -0.12 -0.05 -0.04 2.15 2.01 1xhxB1 MET 506 HB3 0.06 0.02 -0.08 -0.04 2.03 1.99 1xhxB1 MET 506 HG2 0.05 0.14 -0.48 -0.04 2.63 2.31 1xhxB1 MET 506 HG3 0.04 -0.06 -0.18 -0.04 2.56 2.32 1xhxB1 MET 506 HE3 0.02 -0.01 -0.30 -0.04 2.10 1.77 1xhxB1 LYS 507 H 0.06 0.94 0.30 -0.55 8.42 9.17 1xhxB1 LYS 507 HA 0.06 -0.06 0.97 -0.75 4.32 4.54 1xhxB1 LYS 507 HB2 0.02 0.02 -0.10 -0.04 1.87 1.77 1xhxB1 LYS 507 HB3 0.06 0.12 -0.04 -0.04 1.79 1.90 1xhxB1 LYS 507 HG2 0.02 0.21 -0.12 -0.04 1.46 1.53 1xhxB1 LYS 507 HG3 0.01 -0.08 -0.19 -0.04 1.46 1.17 1xhxB1 LYS 507 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.52 1xhxB1 LYS 507 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1xhxB1 LYS 507 HE2 -0.01 0.26 -0.02 -0.04 2.99 3.19 1xhxB1 LYS 507 HE3 -0.00 -0.09 -0.06 -0.04 2.99 2.80 1xhxB1 GLU 508 H 0.02 0.14 0.07 -0.55 8.60 8.27 1xhxB1 GLU 508 HA 0.01 0.16 0.52 -0.75 4.29 4.23 1xhxB1 GLU 508 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 1xhxB1 GLU 508 HB3 0.00 0.01 0.13 -0.04 1.99 2.10 1xhxB1 GLU 508 HG2 0.00 -0.09 -0.23 -0.04 2.34 1.98 1xhxB1 GLU 508 HG3 0.01 0.01 -0.21 -0.04 2.34 2.10 1xhxB1 VAL 509 H 0.01 0.87 0.36 -0.55 8.24 8.92 1xhxB1 VAL 509 HA -0.00 0.10 0.95 -0.75 4.13 4.43 1xhxB1 VAL 509 HB 0.00 0.07 0.07 -0.04 2.12 2.22 1xhxB1 VAL 509 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 1xhxB1 VAL 509 HG23 0.00 -0.00 -0.29 -0.04 0.95 0.62 1xhxB1 ASP 510 H -0.00 0.16 0.11 -0.55 8.40 8.12 1xhxB1 ASP 510 HA -0.00 0.02 0.32 -0.75 4.63 4.22 1xhxB1 ASP 510 HB2 -0.00 0.18 -0.01 -0.04 2.71 2.84 1xhxB1 ASP 510 HB3 -0.00 0.01 0.17 -0.04 2.70 2.84 1xhxB1 GLY 511 H -0.00 0.04 -0.22 -0.55 8.43 7.70 1xhxB1 GLY 511 HA2 0.00 -0.03 0.21 -0.51 4.01 3.68 1xhxB1 GLY 511 HA3 -0.00 0.08 0.37 -0.51 4.01 3.95 1xhxB1 LYS 512 H 0.00 0.26 -0.44 -0.55 8.42 7.69 1xhxB1 LYS 512 HA 0.01 0.06 0.62 -0.75 4.32 4.26 1xhxB1 LYS 512 HB2 0.00 0.12 -0.08 -0.04 1.87 1.87 1xhxB1 LYS 512 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 1xhxB1 LYS 512 HG2 0.00 -0.01 0.09 -0.04 1.46 1.50 1xhxB1 LYS 512 HG3 0.00 0.09 -0.45 -0.04 1.46 1.05 1xhxB1 LYS 512 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 1xhxB1 LYS 512 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1xhxB1 LYS 512 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1xhxB1 LYS 512 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1xhxB1 LEU 513 H 0.01 0.14 0.11 -0.55 8.37 8.08 1xhxB1 LEU 513 HA 0.02 0.13 0.67 -0.75 4.35 4.42 1xhxB1 LEU 513 HB2 0.02 0.00 0.11 -0.04 1.64 1.73 1xhxB1 LEU 513 HB3 0.03 0.02 -0.10 -0.04 1.64 1.54 1xhxB1 LEU 513 HG 0.02 -0.02 -0.08 -0.04 1.64 1.51 1xhxB1 LEU 513 HD13 0.02 0.00 -0.08 -0.04 0.93 0.84 1xhxB1 LEU 513 HD23 0.03 -0.00 -0.24 -0.04 0.89 0.63 1xhxB1 VAL 514 H 0.02 0.58 0.39 -0.55 8.24 8.68 1xhxB1 VAL 514 HA 0.01 0.15 0.87 -0.75 4.13 4.40 1xhxB1 VAL 514 HB 0.00 0.02 0.13 -0.04 2.12 2.22 1xhxB1 VAL 514 HG13 0.00 0.00 -0.24 -0.04 0.97 0.70 1xhxB1 VAL 514 HG23 0.00 0.05 -0.02 -0.04 0.95 0.95 1xhxB1 GLU 515 H 0.00 0.13 0.19 -0.55 8.60 8.38 1xhxB1 GLU 515 HA 0.02 0.05 0.56 -0.75 4.29 4.17 1xhxB1 GLU 515 HB2 -0.04 -0.01 0.22 -0.04 2.09 2.23 1xhxB1 GLU 515 HB3 -0.04 0.05 0.21 -0.04 1.99 2.16 1xhxB1 GLU 515 HG2 -0.01 0.36 0.23 -0.04 2.34 2.88 1xhxB1 GLU 515 HG3 0.01 -0.09 0.13 -0.04 2.34 2.35 1xhxB1 GLY 516 H 0.06 0.59 0.26 -0.55 8.43 8.79 1xhxB1 GLY 516 HA2 -0.01 0.20 0.87 -0.51 4.01 4.56 1xhxB1 GLY 516 HA3 0.07 -0.02 0.27 -0.51 4.01 3.82 1xhxB1 SER 517 H 0.03 0.55 0.09 -0.55 8.46 8.58 1xhxB1 SER 517 HA -0.21 0.18 0.63 -0.75 4.49 4.33 1xhxB1 SER 517 HB2 -0.13 0.03 0.11 -0.04 3.95 3.93 1xhxB1 SER 517 HB3 -0.11 0.15 -0.25 -0.04 3.93 3.68 1xhxB1 PRO 518 HA -0.87 0.09 0.36 -0.51 4.44 3.51 1xhxB1 PRO 518 HB2 -0.20 0.02 0.00 -0.04 2.28 2.06 1xhxB1 PRO 518 HB3 -0.30 0.04 0.07 -0.04 2.02 1.79 1xhxB1 PRO 518 HG2 -0.26 0.05 0.05 -0.04 2.03 1.82 1xhxB1 PRO 518 HG3 -0.86 0.06 0.02 -0.04 2.03 1.21 1xhxB1 PRO 518 HD2 -0.23 0.12 0.17 -0.04 3.68 3.69 1xhxB1 PRO 518 HD3 -0.42 0.17 0.20 -0.04 3.65 3.56 1xhxB1 ASP 519 H -0.10 0.08 -0.34 -0.55 8.40 7.49 1xhxB1 ASP 519 HA 0.02 0.19 0.70 -0.75 4.63 4.78 1xhxB1 ASP 519 HB2 -0.02 0.00 -0.04 -0.04 2.71 2.61 1xhxB1 ASP 519 HB3 -0.01 0.02 0.09 -0.04 2.70 2.77 1xhxB1 ASP 520 H 0.04 0.32 -0.46 -0.55 8.40 7.75 1xhxB1 ASP 520 HA 0.00 0.14 0.60 -0.75 4.63 4.62 1xhxB1 ASP 520 HB2 -0.00 0.10 -0.17 -0.04 2.71 2.60 1xhxB1 ASP 520 HB3 0.00 -0.08 0.05 -0.04 2.70 2.63 1xhxB1 TYR 521 H -0.07 0.30 0.09 -0.55 8.29 8.07 1xhxB1 TYR 521 HA 0.04 0.08 0.66 -0.75 4.56 4.58 1xhxB1 TYR 521 HB2 0.17 0.00 0.11 -0.04 3.06 3.31 1xhxB1 TYR 521 HB3 0.07 0.19 -0.25 -0.04 2.98 2.96 1xhxB1 TYR 521 HD2 0.06 0.02 -0.22 -0.04 7.15 6.96 1xhxB1 TYR 521 HE2 0.07 0.04 -0.11 -0.04 6.85 6.80 1xhxB1 THR 522 H 0.18 0.82 0.62 -0.55 8.28 9.36 1xhxB1 THR 522 HA -0.14 0.20 0.98 -0.75 4.39 4.68 1xhxB1 THR 522 HB 0.03 -0.09 0.13 -0.04 4.32 4.35 1xhxB1 THR 522 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.15 1xhxB1 ASP 523 H 0.23 0.47 0.40 -0.55 8.40 8.95 1xhxB1 ASP 523 HA 0.13 0.21 0.82 -0.75 4.63 5.05 1xhxB1 ASP 523 HB2 0.08 -0.06 -0.09 -0.04 2.71 2.59 1xhxB1 ASP 523 HB3 0.06 0.02 -0.06 -0.04 2.70 2.68 1xhxB1 ILE 524 H 0.06 0.26 0.09 -0.55 8.25 8.10 1xhxB1 ILE 524 HA -0.09 0.26 0.71 -0.75 4.18 4.31 1xhxB1 ILE 524 HB -0.03 -0.01 0.14 -0.04 1.89 1.94 1xhxB1 ILE 524 HG12 0.03 -0.06 -0.25 -0.04 1.49 1.18 1xhxB1 ILE 524 HG13 -0.12 0.01 -0.08 -0.04 1.21 0.98 1xhxB1 ILE 524 HG23 -0.14 -0.00 -0.23 -0.04 0.93 0.52 1xhxB1 ILE 524 HD13 -0.54 0.05 -0.14 -0.04 0.88 0.20 1xhxB1 LYS 525 H 0.01 0.79 0.14 -0.55 8.42 8.80 1xhxB1 LYS 525 HA 0.06 0.14 0.94 -0.75 4.32 4.71 1xhxB1 LYS 525 HB2 0.04 -0.05 -0.09 -0.04 1.87 1.72 1xhxB1 LYS 525 HB3 0.03 0.02 0.01 -0.04 1.79 1.80 1xhxB1 LYS 525 HG2 0.02 0.15 -0.25 -0.04 1.46 1.35 1xhxB1 LYS 525 HG3 0.04 -0.02 0.02 -0.04 1.46 1.45 1xhxB1 LYS 525 HD2 0.02 -0.05 -0.08 -0.04 1.69 1.54 1xhxB1 LYS 525 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.53 1xhxB1 LYS 525 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.95 1xhxB1 LYS 525 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xhxB1 PHE 526 H 0.18 0.15 0.19 -0.55 8.34 8.30 1xhxB1 PHE 526 HA -0.03 0.18 0.69 -0.75 4.62 4.71 1xhxB1 PHE 526 HB2 -0.00 -0.01 0.10 -0.04 3.15 3.19 1xhxB1 PHE 526 HB3 -0.04 -0.00 0.13 -0.04 3.06 3.10 1xhxB1 PHE 526 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.11 1xhxB1 PHE 526 HE2 -0.50 0.03 -0.17 -0.04 7.38 6.70 1xhxB1 PHE 526 HZ -0.46 -0.07 -0.37 -0.04 7.32 6.38 1xhxB1 SER 527 H -0.49 0.60 0.41 -0.55 8.46 8.43 1xhxB1 SER 527 HA -0.33 0.15 0.93 -0.75 4.49 4.48 1xhxB1 SER 527 HB2 -0.13 0.03 -0.15 -0.04 3.95 3.66 1xhxB1 SER 527 HB3 -0.20 -0.04 0.08 -0.04 3.93 3.72 1xhxB1 VAL 528 H -0.41 0.21 0.12 -0.55 8.24 7.62 1xhxB1 VAL 528 HA -0.73 0.28 1.19 -0.75 4.13 4.11 1xhxB1 VAL 528 HB -0.34 -0.05 0.06 -0.04 2.12 1.75 1xhxB1 VAL 528 HG13 -0.40 -0.00 -0.25 -0.04 0.97 0.28 1xhxB1 VAL 528 HG23 -0.73 0.01 -0.20 -0.04 0.95 -0.00 1xhxB1 LYS 529 H -0.66 0.89 0.31 -0.55 8.42 8.41 1xhxB1 LYS 529 HA -0.30 0.13 0.95 -0.75 4.32 4.35 1xhxB1 LYS 529 HB2 -1.52 -0.06 0.06 -0.04 1.87 0.30 1xhxB1 LYS 529 HB3 -0.50 0.02 -0.06 -0.04 1.79 1.21 1xhxB1 LYS 529 HG2 -0.52 -0.03 -0.36 -0.04 1.46 0.51 1xhxB1 LYS 529 HG3 -0.43 -0.02 -0.16 -0.04 1.46 0.80 1xhxB1 LYS 529 HD2 -0.12 -0.03 -0.06 -0.04 1.69 1.45 1xhxB1 LYS 529 HD3 -0.22 0.16 -0.05 -0.04 1.68 1.53 1xhxB1 LYS 529 HE2 -0.11 -0.03 -0.20 -0.04 2.99 2.61 1xhxB1 LYS 529 HE3 0.01 -0.01 -0.13 -0.04 2.99 2.82 1xhxB1 CYS 530 H -0.14 0.20 -0.01 -0.55 8.50 8.01 1xhxB1 CYS 530 HA 0.00 0.23 0.65 -0.75 4.58 4.70 1xhxB1 CYS 530 HB2 0.10 0.10 -0.19 -0.04 2.97 2.94 1xhxB1 CYS 530 HB3 0.03 -0.07 -0.06 -0.04 2.97 2.83 1xhxB1 ALA 531 H 0.04 0.23 0.13 -0.55 8.40 8.25 1xhxB1 ALA 531 HA 0.01 0.02 0.43 -0.75 4.34 4.04 1xhxB1 ALA 531 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1xhxB1 GLY 532 H 0.00 0.12 0.15 -0.55 8.43 8.16 1xhxB1 GLY 532 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 1xhxB1 GLY 532 HA3 0.17 0.12 0.52 -0.51 4.01 4.31 1xhxB1 MET 533 H -0.18 0.42 -0.69 -0.55 8.47 7.47 1xhxB1 MET 533 HA -1.09 -0.04 0.38 -0.75 4.52 3.02 1xhxB1 MET 533 HB2 -0.30 0.03 -0.06 -0.04 2.15 1.78 1xhxB1 MET 533 HB3 -0.20 0.08 -0.02 -0.04 2.03 1.84 1xhxB1 MET 533 HG2 -0.21 0.10 -0.16 -0.04 2.63 2.32 1xhxB1 MET 533 HG3 -0.38 -0.07 -0.08 -0.04 2.56 1.98 1xhxB1 MET 533 HE3 0.17 0.00 -0.17 -0.04 2.10 2.06 1xhxB1 THR 534 H -0.30 0.04 0.17 -0.55 8.28 7.64 1xhxB1 THR 534 HA -0.12 0.28 0.81 -0.75 4.39 4.60 1xhxB1 THR 534 HB -0.08 -0.06 0.17 -0.04 4.32 4.31 1xhxB1 THR 534 HG23 -0.12 0.07 0.02 -0.04 1.22 1.15 1xhxB1 ASP 535 H -0.07 0.21 0.17 -0.55 8.40 8.17 1xhxB1 ASP 535 HA -0.06 0.15 0.41 -0.75 4.63 4.38 1xhxB1 ASP 535 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.70 1xhxB1 ASP 535 HB3 -0.03 0.07 0.06 -0.04 2.70 2.75 1xhxB1 LYS 536 H -0.04 0.06 -0.15 -0.55 8.42 7.74 1xhxB1 LYS 536 HA -0.01 0.15 0.44 -0.75 4.32 4.15 1xhxB1 LYS 536 HB2 -0.02 -0.03 -0.00 -0.04 1.87 1.78 1xhxB1 LYS 536 HB3 -0.01 0.08 -0.00 -0.04 1.79 1.82 1xhxB1 LYS 536 HG2 -0.02 0.06 0.01 -0.04 1.46 1.46 1xhxB1 LYS 536 HG3 -0.03 -0.12 0.05 -0.04 1.46 1.32 1xhxB1 LYS 536 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 1xhxB1 LYS 536 HD3 -0.02 0.05 -0.00 -0.04 1.68 1.66 1xhxB1 LYS 536 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1xhxB1 LYS 536 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.88 1xhxB1 ILE 537 H -0.04 0.02 -0.34 -0.55 8.25 7.34 1xhxB1 ILE 537 HA 0.07 0.15 0.44 -0.75 4.18 4.09 1xhxB1 ILE 537 HB -0.10 -0.03 0.06 -0.04 1.89 1.78 1xhxB1 ILE 537 HG12 0.06 0.08 -0.09 -0.04 1.49 1.50 1xhxB1 ILE 537 HG13 -0.02 -0.10 -0.08 -0.04 1.21 0.97 1xhxB1 ILE 537 HG23 0.25 0.03 -0.14 -0.04 0.93 1.02 1xhxB1 ILE 537 HD13 -0.04 -0.03 0.03 -0.04 0.88 0.79 1xhxB1 LYS 538 H -0.04 0.30 -0.31 -0.55 8.42 7.82 1xhxB1 LYS 538 HA -0.04 0.05 0.34 -0.75 4.32 3.91 1xhxB1 LYS 538 HB2 -0.05 0.08 0.10 -0.04 1.87 1.96 1xhxB1 LYS 538 HB3 -0.08 -0.02 -0.02 -0.04 1.79 1.63 1xhxB1 LYS 538 HG2 -0.14 -0.05 -0.12 -0.04 1.46 1.12 1xhxB1 LYS 538 HG3 -0.11 0.30 -0.18 -0.04 1.46 1.43 1xhxB1 LYS 538 HD2 -0.10 -0.09 -0.11 -0.04 1.69 1.35 1xhxB1 LYS 538 HD3 -0.17 -0.03 -0.00 -0.04 1.68 1.44 1xhxB1 LYS 538 HE2 -0.16 -0.05 -0.16 -0.04 2.99 2.58 1xhxB1 LYS 538 HE3 -0.13 0.03 -0.25 -0.04 2.99 2.60 1xhxB1 LYS 539 H 0.02 0.26 -0.43 -0.55 8.42 7.71 1xhxB1 LYS 539 HA 0.06 0.07 0.41 -0.75 4.32 4.10 1xhxB1 LYS 539 HB2 0.02 0.14 0.05 -0.04 1.87 2.05 1xhxB1 LYS 539 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 1xhxB1 LYS 539 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1xhxB1 LYS 539 HG3 0.01 0.22 0.10 -0.04 1.46 1.75 1xhxB1 LYS 539 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1xhxB1 LYS 539 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1xhxB1 LYS 539 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 1xhxB1 LYS 539 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1xhxB1 GLU 540 H 0.09 0.29 -0.61 -0.55 8.60 7.82 1xhxB1 GLU 540 HA 0.07 0.17 0.74 -0.75 4.29 4.51 1xhxB1 GLU 540 HB2 0.20 0.10 0.03 -0.04 2.09 2.38 1xhxB1 GLU 540 HB3 0.17 -0.04 0.12 -0.04 1.99 2.20 1xhxB1 GLU 540 HG2 0.06 0.01 -0.05 -0.04 2.34 2.31 1xhxB1 GLU 540 HG3 0.06 0.02 -0.10 -0.04 2.34 2.28 1xhxB1 VAL 541 H 0.09 0.38 -0.41 -0.55 8.24 7.75 1xhxB1 VAL 541 HA 0.06 0.08 0.67 -0.75 4.13 4.18 1xhxB1 VAL 541 HB 0.15 0.12 0.03 -0.04 2.12 2.38 1xhxB1 VAL 541 HG13 -0.07 -0.03 -0.20 -0.04 0.97 0.63 1xhxB1 VAL 541 HG23 -0.23 0.01 -0.10 -0.04 0.95 0.59 1xhxB1 THR 542 H 0.05 0.18 0.19 -0.55 8.28 8.14 1xhxB1 THR 542 HA -0.25 0.26 0.76 -0.75 4.39 4.41 1xhxB1 THR 542 HB -0.01 -0.01 0.12 -0.04 4.32 4.37 1xhxB1 THR 542 HG23 -0.01 0.08 -0.26 -0.04 1.22 0.99 1xhxB1 PHE 543 H 0.24 0.20 0.10 -0.55 8.34 8.32 1xhxB1 PHE 543 HA 0.07 0.13 0.36 -0.75 4.62 4.43 1xhxB1 PHE 543 HB2 -0.03 -0.04 0.08 -0.04 3.15 3.12 1xhxB1 PHE 543 HB3 0.02 0.09 -0.05 -0.04 3.06 3.08 1xhxB1 PHE 543 HD2 -0.07 0.01 -0.06 -0.04 7.28 7.12 1xhxB1 PHE 543 HE2 0.03 -0.00 -0.25 -0.04 7.38 7.11 1xhxB1 PHE 543 HZ 0.02 -0.02 -0.33 -0.04 7.32 6.96 1xhxB1 GLU 544 H 0.13 -0.02 -0.21 -0.55 8.60 7.95 1xhxB1 GLU 544 HA 0.11 0.17 0.43 -0.75 4.29 4.24 1xhxB1 GLU 544 HB2 0.07 -0.05 -0.01 -0.04 2.09 2.06 1xhxB1 GLU 544 HB3 0.06 0.06 -0.02 -0.04 1.99 2.06 1xhxB1 GLU 544 HG2 0.04 0.03 -0.01 -0.04 2.34 2.36 1xhxB1 GLU 544 HG3 0.07 0.05 -0.03 -0.04 2.34 2.39 1xhxB1 ASN 545 H 0.10 -0.15 -0.31 -0.55 8.53 7.62 1xhxB1 ASN 545 HA 0.15 0.10 0.38 -0.75 4.76 4.64 1xhxB1 ASN 545 HB2 0.13 -0.05 0.08 -0.04 2.88 3.00 1xhxB1 ASN 545 HB3 0.13 -0.37 0.20 -0.04 2.79 2.71 1xhxB1 ASN 545 HD21 0.37 -0.00 0.03 -0.04 7.03 7.39 1xhxB1 ASN 545 HD22 0.26 0.03 0.11 -0.04 7.74 8.11 1xhxB1 PHE 546 H 0.16 0.57 -0.09 -0.55 8.34 8.42 1xhxB1 PHE 546 HA -0.18 -0.06 0.37 -0.75 4.62 4.00 1xhxB1 PHE 546 HB2 -0.17 -0.00 0.01 -0.04 3.15 2.94 1xhxB1 PHE 546 HB3 -0.14 0.06 0.06 -0.04 3.06 2.99 1xhxB1 PHE 546 HD2 -0.26 0.01 -0.14 -0.04 7.28 6.85 1xhxB1 PHE 546 HE2 -0.20 -0.01 -0.16 -0.04 7.38 6.97 1xhxB1 PHE 546 HZ -0.20 -0.01 -0.24 -0.04 7.32 6.83 1xhxB1 LYS 547 H -0.22 0.22 0.28 -0.55 8.42 8.15 1xhxB1 LYS 547 HA -0.26 0.01 0.42 -0.75 4.32 3.73 1xhxB1 LYS 547 HB2 -0.04 -0.06 0.11 -0.04 1.87 1.84 1xhxB1 LYS 547 HB3 -0.01 0.25 -0.19 -0.04 1.79 1.81 1xhxB1 LYS 547 HG2 0.06 0.19 -0.22 -0.04 1.46 1.44 1xhxB1 LYS 547 HG3 0.01 0.03 -0.31 -0.04 1.46 1.15 1xhxB1 LYS 547 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1xhxB1 LYS 547 HD3 0.04 0.10 -0.10 -0.04 1.68 1.67 1xhxB1 LYS 547 HE2 0.06 0.00 -0.05 -0.04 2.99 2.96 1xhxB1 LYS 547 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 1xhxB1 VAL 548 H -0.11 0.15 0.15 -0.55 8.24 7.87 1xhxB1 VAL 548 HA -0.11 0.05 0.47 -0.75 4.13 3.78 1xhxB1 VAL 548 HB -0.05 -0.01 0.15 -0.04 2.12 2.17 1xhxB1 VAL 548 HG13 -0.04 0.03 -0.04 -0.04 0.97 0.87 1xhxB1 VAL 548 HG23 -0.08 -0.01 0.05 -0.04 0.95 0.87 1xhxB1 GLY 549 H -0.05 0.52 0.34 -0.55 8.43 8.70 1xhxB1 GLY 549 HA2 -0.04 -0.04 0.34 -0.51 4.01 3.76 1xhxB1 GLY 549 HA3 -0.02 0.18 0.83 -0.51 4.01 4.50 1xhxB1 PHE 550 H 0.10 0.52 -0.01 -0.55 8.34 8.40 1xhxB1 PHE 550 HA -0.02 0.04 0.44 -0.75 4.62 4.33 1xhxB1 PHE 550 HB2 -0.04 0.17 0.22 -0.04 3.15 3.46 1xhxB1 PHE 550 HB3 -0.07 -0.14 0.19 -0.04 3.06 3.01 1xhxB1 PHE 550 HD2 0.08 0.01 -0.19 -0.04 7.28 7.15 1xhxB1 PHE 550 HE2 0.15 -0.01 -0.16 -0.04 7.38 7.32 1xhxB1 PHE 550 HZ 0.09 0.02 -0.18 -0.04 7.32 7.21 1xhxB1 SER 551 H -0.51 0.23 0.31 -0.55 8.46 7.94 1xhxB1 SER 551 HA -0.15 0.34 1.00 -0.75 4.49 4.93 1xhxB1 SER 551 HB2 -0.11 0.11 -0.14 -0.04 3.95 3.76 1xhxB1 SER 551 HB3 -0.15 -0.03 0.04 -0.04 3.93 3.75 1xhxB1 ARG 552 H -0.03 0.44 0.20 -0.55 8.46 8.51 1xhxB1 ARG 552 HA -0.10 0.07 0.54 -0.75 4.34 4.09 1xhxB1 ARG 552 HB2 -0.20 0.07 -0.40 -0.04 1.90 1.32 1xhxB1 ARG 552 HB3 0.08 -0.13 0.00 -0.04 1.80 1.71 1xhxB1 ARG 552 HG2 0.02 -0.05 -0.09 -0.04 1.67 1.51 1xhxB1 ARG 552 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.64 1xhxB1 ARG 552 HD2 0.07 -0.02 -0.05 -0.04 3.22 3.19 1xhxB1 ARG 552 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1xhxB1 LYS 553 H -0.02 0.20 0.07 -0.55 8.42 8.12 1xhxB1 LYS 553 HA 0.03 0.10 0.73 -0.75 4.32 4.43 1xhxB1 LYS 553 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.80 1xhxB1 LYS 553 HB3 -0.00 -0.02 0.17 -0.04 1.79 1.90 1xhxB1 LYS 553 HG2 0.01 0.01 -0.26 -0.04 1.46 1.17 1xhxB1 LYS 553 HG3 0.01 -0.02 -0.44 -0.04 1.46 0.97 1xhxB1 LYS 553 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.55 1xhxB1 LYS 553 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1xhxB1 LYS 553 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1xhxB1 LYS 553 HE3 0.01 0.07 -0.03 -0.04 2.99 3.00 1xhxB1 MET 554 H 0.06 0.07 0.32 -0.55 8.47 8.37 1xhxB1 MET 554 HA 0.01 0.15 0.69 -0.75 4.52 4.62 1xhxB1 MET 554 HB2 0.04 -0.05 -0.10 -0.04 2.15 2.00 1xhxB1 MET 554 HB3 0.01 -0.06 -0.07 -0.04 2.03 1.87 1xhxB1 MET 554 HG2 0.01 0.09 -0.10 -0.04 2.63 2.59 1xhxB1 MET 554 HG3 0.02 -0.12 -0.89 -0.04 2.56 1.53 1xhxB1 MET 554 HE3 0.01 -0.00 -0.10 -0.04 2.10 1.96 1xhxB1 LYS 555 H 0.07 0.04 0.14 -0.55 8.42 8.11 1xhxB1 LYS 555 HA -0.02 0.03 0.37 -0.75 4.32 3.95 1xhxB1 LYS 555 HB2 0.02 -0.05 0.10 -0.04 1.87 1.90 1xhxB1 LYS 555 HB3 0.09 -0.03 -0.00 -0.04 1.79 1.81 1xhxB1 LYS 555 HG2 0.01 0.09 -0.32 -0.04 1.46 1.20 1xhxB1 LYS 555 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 1xhxB1 LYS 555 HD2 0.00 0.04 -0.01 -0.04 1.69 1.69 1xhxB1 LYS 555 HD3 0.12 -0.05 -0.06 -0.04 1.68 1.65 1xhxB1 LYS 555 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1xhxB1 LYS 555 HE3 -0.04 0.05 0.04 -0.04 2.99 3.00 1xhxB1 PRO 556 HA 0.01 0.10 0.32 -0.51 4.44 4.36 1xhxB1 PRO 556 HB2 -0.02 -0.04 0.07 -0.04 2.28 2.25 1xhxB1 PRO 556 HB3 -0.01 -0.01 -0.06 -0.04 2.02 1.90 1xhxB1 PRO 556 HG2 -0.03 -0.06 0.07 -0.04 2.03 1.97 1xhxB1 PRO 556 HG3 -0.02 0.12 0.07 -0.04 2.03 2.17 1xhxB1 PRO 556 HD2 -0.03 -0.01 0.21 -0.04 3.68 3.82 1xhxB1 PRO 556 HD3 -0.02 0.18 0.23 -0.04 3.65 4.00 1xhxB1 LYS 557 H 0.02 0.67 0.36 -0.55 8.42 8.91 1xhxB1 LYS 557 HA 0.02 0.18 0.92 -0.75 4.32 4.69 1xhxB1 LYS 557 HB2 0.03 -0.01 -0.02 -0.04 1.87 1.83 1xhxB1 LYS 557 HB3 0.03 0.01 0.11 -0.04 1.79 1.89 1xhxB1 LYS 557 HG2 0.03 0.17 -0.20 -0.04 1.46 1.41 1xhxB1 LYS 557 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 1xhxB1 LYS 557 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.64 1xhxB1 LYS 557 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.58 1xhxB1 LYS 557 HE2 0.03 0.05 0.00 -0.04 2.99 3.03 1xhxB1 LYS 557 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1xhxB1 PRO 558 HA 0.05 0.14 0.56 -0.51 4.44 4.68 1xhxB1 PRO 558 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 1xhxB1 PRO 558 HB3 0.04 -0.01 -0.03 -0.04 2.02 1.98 1xhxB1 PRO 558 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 1xhxB1 PRO 558 HG3 0.03 0.01 -0.05 -0.04 2.03 1.97 1xhxB1 PRO 558 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 1xhxB1 PRO 558 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 1xhxB1 VAL 559 H 0.03 0.59 0.35 -0.55 8.24 8.66 1xhxB1 VAL 559 HA 0.03 0.17 1.00 -0.75 4.13 4.57 1xhxB1 VAL 559 HB 0.02 -0.03 0.04 -0.04 2.12 2.11 1xhxB1 VAL 559 HG13 0.01 0.03 -0.13 -0.04 0.97 0.83 1xhxB1 VAL 559 HG23 0.02 0.03 -0.22 -0.04 0.95 0.74 1xhxB1 GLN 560 H 0.03 0.15 0.13 -0.55 8.47 8.24 1xhxB1 GLN 560 HA -0.05 0.12 0.66 -0.75 4.36 4.34 1xhxB1 GLN 560 HB2 0.00 0.00 0.18 -0.04 2.15 2.30 1xhxB1 GLN 560 HB3 -0.05 -0.08 0.10 -0.04 2.02 1.94 1xhxB1 GLN 560 HG2 0.16 -0.03 0.02 -0.04 2.40 2.51 1xhxB1 GLN 560 HG3 0.17 0.09 -0.04 -0.04 2.39 2.57 1xhxB1 GLN 560 HE21 0.12 -0.01 -0.12 -0.04 6.97 6.92 1xhxB1 GLN 560 HE22 0.17 0.02 -0.15 -0.04 7.69 7.69 1xhxB1 VAL 561 H -0.12 0.66 0.40 -0.55 8.24 8.63 1xhxB1 VAL 561 HA -0.05 0.17 0.78 -0.75 4.13 4.27 1xhxB1 VAL 561 HB -0.07 -0.10 -0.15 -0.04 2.12 1.76 1xhxB1 VAL 561 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 1xhxB1 VAL 561 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.68 1xhxB1 PRO 562 HA -0.07 0.21 0.18 -0.51 4.44 4.26 1xhxB1 PRO 562 HB2 -0.02 -0.00 0.14 -0.04 2.28 2.36 1xhxB1 PRO 562 HB3 -0.03 0.08 0.04 -0.04 2.02 2.08 1xhxB1 PRO 562 HG2 -0.02 0.05 0.07 -0.04 2.03 2.09 1xhxB1 PRO 562 HG3 -0.04 0.01 -0.16 -0.04 2.03 1.80 1xhxB1 PRO 562 HD2 -0.03 0.18 0.19 -0.04 3.68 3.98 1xhxB1 PRO 562 HD3 -0.04 0.09 0.13 -0.04 3.65 3.79 1xhxB1 GLY 563 H -0.09 0.22 0.24 -0.55 8.43 8.26 1xhxB1 GLY 563 HA2 -0.04 -0.02 0.40 -0.51 4.01 3.84 1xhxB1 GLY 563 HA3 -0.04 0.29 0.87 -0.51 4.01 4.62 1xhxB1 GLY 564 H -0.28 0.31 -0.44 -0.55 8.43 7.47 1xhxB1 GLY 564 HA2 -0.87 0.05 0.30 -0.51 4.01 2.99 1xhxB1 GLY 564 HA3 -2.07 -0.09 0.22 -0.51 4.01 1.57 1xhxB1 VAL 565 H -0.94 0.18 0.09 -0.55 8.24 7.02 1xhxB1 VAL 565 HA -0.15 0.32 0.97 -0.75 4.13 4.51 1xhxB1 VAL 565 HB -0.30 -0.06 0.03 -0.04 2.12 1.75 1xhxB1 VAL 565 HG13 0.02 0.00 -0.23 -0.04 0.97 0.73 1xhxB1 VAL 565 HG23 -0.16 -0.01 -0.25 -0.04 0.95 0.49 1xhxB1 VAL 566 H 0.00 0.52 0.27 -0.55 8.24 8.48 1xhxB1 VAL 566 HA 0.17 0.14 0.81 -0.75 4.13 4.50 1xhxB1 VAL 566 HB 0.04 0.01 -0.11 -0.04 2.12 2.01 1xhxB1 VAL 566 HG13 0.07 0.04 -0.08 -0.04 0.97 0.96 1xhxB1 VAL 566 HG23 0.08 0.03 -0.43 -0.04 0.95 0.59 1xhxB1 LEU 567 H 0.09 0.15 0.12 -0.55 8.37 8.19 1xhxB1 LEU 567 HA 0.05 0.30 0.85 -0.75 4.35 4.80 1xhxB1 LEU 567 HB2 0.03 -0.04 0.10 -0.04 1.64 1.69 1xhxB1 LEU 567 HB3 0.01 0.01 -0.13 -0.04 1.64 1.49 1xhxB1 LEU 567 HG 0.10 -0.06 -0.18 -0.04 1.64 1.46 1xhxB1 LEU 567 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1xhxB1 LEU 567 HD23 0.03 0.03 -0.38 -0.04 0.89 0.53 1xhxB1 VAL 568 H 0.03 0.67 0.30 -0.55 8.24 8.69 1xhxB1 VAL 568 HA 0.02 0.14 0.91 -0.75 4.13 4.45 1xhxB1 VAL 568 HB 0.02 0.03 -0.00 -0.04 2.12 2.13 1xhxB1 VAL 568 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1xhxB1 VAL 568 HG23 0.02 -0.00 -0.24 -0.04 0.95 0.69 1xhxB1 ASP 569 H 0.01 0.13 0.08 -0.55 8.40 8.08 1xhxB1 ASP 569 HA 0.01 0.08 0.29 -0.75 4.63 4.27 1xhxB1 ASP 569 HB2 0.01 -0.05 0.10 -0.04 2.71 2.73 1xhxB1 ASP 569 HB3 0.01 0.10 -0.22 -0.04 2.70 2.55 1xhxB1 ASP 570 H 0.03 0.49 0.06 -0.55 8.40 8.43 1xhxB1 ASP 570 HA 0.02 0.18 0.78 -0.75 4.63 4.85 1xhxB1 ASP 570 HB2 0.04 0.14 0.06 -0.04 2.71 2.92 1xhxB1 ASP 570 HB3 0.04 -0.12 0.15 -0.04 2.70 2.73 1xhxB1 THR 571 H 0.03 0.20 0.12 -0.55 8.28 8.09 1xhxB1 THR 571 HA 0.05 0.10 0.96 -0.75 4.39 4.74 1xhxB1 THR 571 HB 0.00 0.02 0.08 -0.04 4.32 4.38 1xhxB1 THR 571 HG23 -0.02 -0.01 -0.30 -0.04 1.22 0.84 1xhxB1 PHE 572 H 0.17 0.54 0.30 -0.55 8.34 8.79 1xhxB1 PHE 572 HA 0.02 0.17 0.84 -0.75 4.62 4.90 1xhxB1 PHE 572 HB2 0.03 -0.04 0.06 -0.04 3.15 3.16 1xhxB1 PHE 572 HB3 0.06 0.02 0.20 -0.04 3.06 3.31 1xhxB1 PHE 572 HD2 0.13 -0.01 -0.14 -0.04 7.28 7.22 1xhxB1 PHE 572 HE2 0.07 0.04 -0.13 -0.04 7.38 7.32 1xhxB1 PHE 572 HZ 0.03 0.05 -0.16 -0.04 7.32 7.19 1xhxB1 THR 573 H -0.58 0.24 0.15 -0.55 8.28 7.54 1xhxB1 THR 573 HA -0.25 0.40 1.08 -0.75 4.39 4.87 1xhxB1 THR 573 HB -0.18 -0.06 -0.07 -0.04 4.32 3.98 1xhxB1 THR 573 HG23 -0.11 0.05 -0.28 -0.04 1.22 0.84 1xhxB1 ILE 574 H -0.11 0.72 0.14 -0.55 8.25 8.46 1xhxB1 ILE 574 HA -0.22 0.06 0.61 -0.75 4.18 3.86 1xhxB1 ILE 574 HB -0.05 -0.03 0.28 -0.04 1.89 2.04 1xhxB1 ILE 574 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.42 1xhxB1 ILE 574 HG13 0.19 0.08 -0.04 -0.04 1.21 1.39 1xhxB1 ILE 574 HG23 -0.19 -0.00 -0.15 -0.04 0.93 0.54 1xhxB1 ILE 574 HD13 -0.30 0.01 -0.05 -0.04 0.88 0.50 1xhxB1 LYS 575 H -0.13 0.22 0.07 -0.55 8.42 8.03 1xhxB1 LYS 575 HA -0.07 0.20 0.66 -0.75 4.32 4.36 1xhxB1 LYS 575 HB2 -0.05 0.03 0.06 -0.04 1.87 1.87 1xhxB1 LYS 575 HB3 -0.03 0.02 0.03 -0.04 1.79 1.76 1xhxB1 LYS 575 HG2 -0.07 0.02 -0.20 -0.04 1.46 1.17 1xhxB1 LYS 575 HG3 -0.14 0.06 -0.38 -0.04 1.46 0.96 1xhxB1 LYS 575 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.59 1xhxB1 LYS 575 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.57 1xhxB1 LYS 575 HE2 -0.06 0.00 -0.08 -0.04 2.99 2.81 1xhxB1 LYS 575 HE3 -0.09 -0.02 -0.07 -0.04 2.99 2.77