============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. PHE 4 1.000 -5.307 158.866 65.225 -99.200 -91.000 TYR 6 0.840 -14.915 164.439 65.651 -99.200 -91.000 TYR 25 0.840 -18.268 143.350 96.211 -99.200 -91.000 PHE 32 1.000 -21.039 133.869 91.989 -99.200 -91.000 TYR 38 0.840 -26.146 140.064 100.786 -99.200 -91.000 PHE 48 1.000 -13.760 150.307 100.772 -99.200 -91.000 HIS 57 0.900 -15.593 157.863 95.269 -99.200 -91.000 TRP 70 1.040 -10.539 157.075 86.724 -99.200 -91.000 TRP6 70 1.020 -10.296 154.902 87.630 -99.200 -91.000 TRP 74 1.040 -2.937 153.318 89.060 -99.200 -91.000 TRP6 74 1.020 -4.750 154.261 90.261 -99.200 -91.000 TRP 75 1.040 -6.868 147.712 81.674 -99.200 -91.000 TRP6 75 1.020 -7.962 146.212 83.140 -99.200 -91.000 TYR 80 0.840 -3.578 143.882 79.296 -99.200 -91.000 PHE 93 1.000 -5.831 140.761 70.270 -99.200 -91.000 HIS 99 0.900 -8.473 137.417 54.251 -99.200 -91.000 PHE 100 1.000 -11.050 129.953 56.895 -99.200 -91.000 HIS 102 0.900 -13.568 135.838 50.801 -99.200 -91.000 TYR 103 0.840 -13.582 136.007 45.313 -99.200 -91.000 TRP 104 1.040 -6.931 134.707 48.419 -99.200 -91.000 TRP6 104 1.020 -5.788 136.396 49.619 -99.200 -91.000 TRP 120 1.040 -1.900 146.170 47.287 -99.200 -91.000 TRP6 120 1.020 -0.529 147.971 46.618 -99.200 -91.000 HIS 121 0.900 -5.543 143.570 49.477 -99.200 -91.000 TYR 125 0.840 -6.823 149.613 58.556 -99.200 -91.000 TRP 126 1.040 1.923 152.761 57.914 -99.200 -91.000 TRP6 126 1.020 3.348 153.164 56.068 -99.200 -91.000 HIS 137 0.900 -13.942 152.677 64.635 -99.200 -91.000 PHE 149 1.000 -8.705 151.926 64.690 -99.200 -91.000 PHE 153 1.000 -0.439 149.295 60.391 -99.200 -91.000 TYR 169 0.840 9.789 152.189 68.392 -99.200 -91.000 PHE 170 1.000 0.574 155.645 63.200 -99.200 -91.000 HIS 177 0.900 10.626 158.428 58.649 -99.200 -91.000 HIS 181 0.900 11.927 148.905 59.638 -99.200 -91.000 PHE 191 1.000 15.838 136.321 55.886 -99.200 -91.000 PHE 193 1.000 10.054 143.157 52.554 -99.200 -91.000 HIS 197 0.900 11.850 151.585 44.108 -99.200 -91.000 TYR 213 0.840 16.673 137.056 48.753 -99.200 -91.000 HIS 215 0.900 8.927 129.115 51.342 -99.200 -91.000 TRP 238 1.040 11.526 138.645 75.871 -99.200 -91.000 TRP6 238 1.020 13.465 138.452 74.527 -99.200 -91.000 TYR 244 0.840 24.614 135.647 77.822 -99.200 -91.000 PHE 264 1.000 2.610 144.100 58.601 -99.200 -91.000 TYR 266 0.840 3.719 137.659 55.781 -99.200 -91.000 HIS 274 0.900 -9.717 120.323 57.381 -99.200 -91.000 TYR 280 0.840 -13.193 128.525 61.845 -99.200 -91.000 PHE 284 1.000 -9.884 130.394 66.533 -99.200 -91.000 TRP 296 1.040 9.516 140.308 68.541 -99.200 -91.000 TRP6 296 1.020 11.786 139.627 68.459 -99.200 -91.000 TYR 301 0.840 -1.531 143.051 62.190 -99.200 -91.000 PHE 306 1.000 -0.785 128.875 60.178 -99.200 -91.000 PHE 311 1.000 -2.174 134.703 54.044 -99.200 -91.000 HIS 317 0.900 -6.158 142.026 75.394 -99.200 -91.000 TYR 320 0.840 -3.543 146.598 69.230 -99.200 -91.000 HIS 330 0.900 -15.315 143.983 57.364 -99.200 -91.000 TYR 331 0.840 -8.263 148.201 53.977 -99.200 -91.000 TRP 343 1.040 -1.028 143.195 41.001 -99.200 -91.000 TRP6 343 1.020 -1.501 145.335 41.890 -99.200 -91.000 PHE 360 1.000 18.663 139.141 66.487 -99.200 -91.000 HIS 377 0.900 4.411 128.993 72.461 -99.200 -91.000 PHE 391 1.000 -27.509 127.814 66.786 -99.200 -91.000 HIS 394 0.900 -27.318 143.659 71.597 -99.200 -91.000 PHE 398 1.000 -30.520 133.786 71.853 -99.200 -91.000 TYR 407 0.840 -19.616 127.091 84.569 -99.200 -91.000 TYR 408 0.840 -28.127 126.295 87.032 -99.200 -91.000 HIS 411 0.900 -18.478 122.642 84.091 -99.200 -91.000 TYR 418 0.840 -13.569 140.712 82.192 -99.200 -91.000 TYR 425 0.840 -20.326 155.444 74.414 -99.200 -91.000 PHE 426 1.000 -16.928 157.740 79.359 -99.200 -91.000 TYR 427 0.840 -7.147 161.357 76.265 -99.200 -91.000 HIS 428 0.900 -5.269 158.224 75.391 -99.200 -91.000 TRP 444 1.040 -33.875 131.779 81.601 -99.200 -91.000 TRP6 444 1.020 -31.817 131.555 80.457 -99.200 -91.000 PHE 466 1.000 -32.356 138.172 76.247 -99.200 -91.000 HIS 469 0.900 -25.513 140.913 79.537 -99.200 -91.000 HIS 478 0.900 -23.555 154.864 77.857 -99.200 -91.000 PHE 482 1.000 -19.192 145.780 90.577 -99.200 -91.000 HIS 485 0.900 -15.679 153.645 92.221 -99.200 -91.000 PHE 504 1.000 -10.332 146.104 97.282 -99.200 -91.000 PHE 509 1.000 -12.805 142.064 95.168 -99.200 -91.000 PHE 518 1.000 -14.936 137.974 86.652 -99.200 -91.000 TYR 527 0.840 -22.754 143.018 66.102 -99.200 -91.000 HIS 539 0.900 -5.897 123.783 86.086 -99.200 -91.000 TYR 542 0.840 -15.370 125.562 80.198 -99.200 -91.000 PHE 544 1.000 -18.953 130.771 74.113 -99.200 -91.000 PHE 545 1.000 -12.563 135.345 74.480 -99.200 -91.000 TYR 546 0.840 -20.019 136.319 72.256 -99.200 -91.000 HIS 547 0.900 -17.761 135.892 63.685 -99.200 -91.000 PHE 553 1.000 -26.263 134.299 67.359 -99.200 -91.000 TRP 560 1.040 -5.806 126.353 80.887 -99.200 -91.000 TRP6 560 1.020 -4.033 126.619 79.340 -99.200 -91.000 PHE 576 1.000 -23.001 125.659 68.407 -99.200 -91.000 HIS 577 0.900 -27.599 120.150 72.706 -99.200 -91.000 PHE 579 1.000 -26.215 130.080 70.934 -99.200 -91.000 HIS 580 0.900 -34.077 123.611 69.595 -99.200 -91.000 HIS 590 0.900 -44.852 134.181 68.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmdA1 GLU 11 HA -0.08 -0.13 0.23 -0.75 4.29 3.55 1xmdA1 GLU 11 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.05 1xmdA1 GLU 11 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.96 1xmdA1 GLU 11 HG2 -0.02 0.01 -0.27 -0.04 2.34 2.01 1xmdA1 GLU 11 HG3 -0.10 -0.04 -0.04 -0.04 2.34 2.12 1xmdA1 ARG 12 H -0.12 0.01 0.12 -0.55 8.46 7.92 1xmdA1 ARG 12 HA -0.09 0.50 0.97 -0.75 4.34 4.97 1xmdA1 ARG 12 HB2 -0.07 -0.11 0.13 -0.04 1.90 1.82 1xmdA1 ARG 12 HB3 -0.02 -0.11 0.08 -0.04 1.80 1.71 1xmdA1 ARG 12 HG2 -0.04 0.16 0.07 -0.04 1.67 1.82 1xmdA1 ARG 12 HG3 -0.05 0.03 -0.11 -0.04 1.67 1.50 1xmdA1 ARG 12 HD2 -0.03 0.03 -0.00 -0.04 3.22 3.18 1xmdA1 ARG 12 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.12 1xmdA1 THR 13 H -0.15 0.42 0.19 -0.55 8.28 8.19 1xmdA1 THR 13 HA -0.29 0.16 0.25 -0.75 4.39 3.76 1xmdA1 THR 13 HB -0.50 -0.09 0.14 -0.04 4.32 3.83 1xmdA1 THR 13 HG23 -1.11 -0.01 -0.14 -0.04 1.22 -0.08 1xmdA1 PHE 14 H 0.03 0.11 -0.17 -0.55 8.34 7.76 1xmdA1 PHE 14 HA 0.03 0.22 1.01 -0.75 4.62 5.13 1xmdA1 PHE 14 HB2 0.03 0.04 0.04 -0.04 3.15 3.22 1xmdA1 PHE 14 HB3 0.06 -0.05 0.17 -0.04 3.06 3.21 1xmdA1 PHE 14 HD2 0.06 -0.06 -0.06 -0.04 7.28 7.17 1xmdA1 PHE 14 HE2 0.13 0.12 -0.12 -0.04 7.38 7.47 1xmdA1 PHE 14 HZ 0.10 0.03 -0.16 -0.04 7.32 7.24 1xmdA1 GLN 15 H -0.07 0.53 -0.22 -0.55 8.47 8.17 1xmdA1 GLN 15 HA -0.01 0.08 0.40 -0.75 4.36 4.07 1xmdA1 GLN 15 HB2 -0.21 0.01 0.12 -0.04 2.15 2.03 1xmdA1 GLN 15 HB3 -0.14 -0.05 0.13 -0.04 2.02 1.92 1xmdA1 GLN 15 HG2 -0.36 0.43 0.12 -0.04 2.40 2.55 1xmdA1 GLN 15 HG3 -1.07 0.01 -0.19 -0.04 2.39 1.10 1xmdA1 GLN 15 HE21 -0.26 0.02 0.00 -0.04 6.97 6.69 1xmdA1 GLN 15 HE22 -1.30 0.01 -0.07 -0.04 7.69 6.29 1xmdA1 TYR 16 H 0.05 0.15 -0.32 -0.55 8.29 7.62 1xmdA1 TYR 16 HA 0.05 0.22 0.75 -0.75 4.56 4.83 1xmdA1 TYR 16 HB2 0.04 0.05 -0.04 -0.04 3.06 3.07 1xmdA1 TYR 16 HB3 0.05 0.04 0.02 -0.04 2.98 3.05 1xmdA1 TYR 16 HD2 0.01 0.02 -0.03 -0.04 7.15 7.12 1xmdA1 TYR 16 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1xmdA1 GLN 17 H 0.19 0.32 -0.24 -0.55 8.47 8.19 1xmdA1 GLN 17 HA 0.25 0.03 0.39 -0.75 4.36 4.27 1xmdA1 GLN 17 HB2 0.21 0.13 0.12 -0.04 2.15 2.57 1xmdA1 GLN 17 HB3 0.30 -0.00 0.04 -0.04 2.02 2.31 1xmdA1 GLN 17 HG2 0.30 0.00 0.12 -0.04 2.40 2.78 1xmdA1 GLN 17 HG3 0.32 0.04 0.08 -0.04 2.39 2.79 1xmdA1 GLN 17 HE21 0.16 -0.17 0.15 -0.04 6.97 7.07 1xmdA1 GLN 17 HE22 0.23 0.13 0.08 -0.04 7.69 8.09 1xmdA1 ASP 18 H 0.13 0.18 -0.24 -0.55 8.40 7.92 1xmdA1 ASP 18 HA 0.06 0.10 0.48 -0.75 4.63 4.51 1xmdA1 ASP 18 HB2 0.06 0.05 0.01 -0.04 2.71 2.78 1xmdA1 ASP 18 HB3 0.03 0.02 0.12 -0.04 2.70 2.82 1xmdA1 SER 19 H 0.15 0.38 -0.62 -0.55 8.46 7.83 1xmdA1 SER 19 HA 0.07 0.15 0.84 -0.75 4.49 4.80 1xmdA1 SER 19 HB2 0.20 0.13 0.08 -0.04 3.95 4.31 1xmdA1 SER 19 HB3 0.11 -0.04 0.10 -0.04 3.93 4.06 1xmdA1 LEU 20 H 0.16 0.18 -0.10 -0.55 8.37 8.07 1xmdA1 LEU 20 HA 0.10 0.13 0.48 -0.75 4.35 4.30 1xmdA1 LEU 20 HB2 0.29 -0.03 0.13 -0.04 1.64 1.98 1xmdA1 LEU 20 HB3 0.19 0.04 -0.01 -0.04 1.64 1.82 1xmdA1 LEU 20 HG 0.19 0.11 -0.01 -0.04 1.64 1.88 1xmdA1 LEU 20 HD13 0.18 -0.04 -0.12 -0.04 0.93 0.91 1xmdA1 LEU 20 HD23 0.07 0.03 -0.21 -0.04 0.89 0.74 1xmdA1 PRO 21 HA 0.11 0.07 0.59 -0.51 4.44 4.70 1xmdA1 PRO 21 HB2 0.28 0.08 0.07 -0.04 2.28 2.67 1xmdA1 PRO 21 HB3 0.13 -0.01 0.15 -0.04 2.02 2.25 1xmdA1 PRO 21 HG2 0.26 -0.03 0.01 -0.04 2.03 2.23 1xmdA1 PRO 21 HG3 0.06 -0.01 0.07 -0.04 2.03 2.11 1xmdA1 PRO 21 HD2 0.06 0.27 0.36 -0.04 3.68 4.33 1xmdA1 PRO 21 HD3 0.06 0.14 0.25 -0.04 3.65 4.06 1xmdA1 SER 22 H 0.11 0.06 0.19 -0.55 8.46 8.27 1xmdA1 SER 22 HA 0.12 0.21 0.67 -0.75 4.49 4.74 1xmdA1 SER 22 HB2 0.06 -0.08 0.03 -0.04 3.95 3.92 1xmdA1 SER 22 HB3 0.07 0.13 0.13 -0.04 3.93 4.22 1xmdA1 LEU 23 H 0.07 0.47 0.40 -0.55 8.37 8.77 1xmdA1 LEU 23 HA -0.46 0.06 0.49 -0.75 4.35 3.70 1xmdA1 LEU 23 HB2 -0.09 0.04 0.20 -0.04 1.64 1.75 1xmdA1 LEU 23 HB3 -0.18 -0.21 0.22 -0.04 1.64 1.42 1xmdA1 LEU 23 HG -0.09 0.26 -0.08 -0.04 1.64 1.69 1xmdA1 LEU 23 HD13 -0.20 -0.00 0.06 -0.04 0.93 0.74 1xmdA1 LEU 23 HD23 -0.80 -0.07 0.01 -0.04 0.89 -0.02 1xmdA1 PRO 24 HA 0.01 0.11 0.57 -0.51 4.44 4.61 1xmdA1 PRO 24 HB2 -0.05 -0.01 -0.04 -0.04 2.28 2.14 1xmdA1 PRO 24 HB3 -0.09 0.03 0.08 -0.04 2.02 1.99 1xmdA1 PRO 24 HG2 -0.21 0.12 0.12 -0.04 2.03 2.01 1xmdA1 PRO 24 HG3 -0.34 0.12 0.10 -0.04 2.03 1.87 1xmdA1 PRO 24 HD2 -1.10 -0.04 0.24 -0.04 3.68 2.73 1xmdA1 PRO 24 HD3 -1.60 0.26 0.24 -0.04 3.65 2.51 1xmdA1 VAL 25 H -0.03 0.19 0.12 -0.55 8.24 7.96 1xmdA1 VAL 25 HA -0.14 0.14 0.85 -0.75 4.13 4.23 1xmdA1 VAL 25 HB -0.21 -0.04 0.14 -0.04 2.12 1.97 1xmdA1 VAL 25 HG13 -0.48 0.03 -0.08 -0.04 0.97 0.39 1xmdA1 VAL 25 HG23 -0.61 0.01 -0.12 -0.04 0.95 0.19 1xmdA1 PRO 26 HA 0.03 0.05 0.44 -0.51 4.44 4.45 1xmdA1 PRO 26 HB2 0.23 -0.07 -0.05 -0.04 2.28 2.35 1xmdA1 PRO 26 HB3 0.13 0.02 0.10 -0.04 2.02 2.22 1xmdA1 PRO 26 HG2 0.18 0.09 0.05 -0.04 2.03 2.31 1xmdA1 PRO 26 HG3 0.08 0.36 0.13 -0.04 2.03 2.55 1xmdA1 PRO 26 HD2 -0.55 -0.04 0.14 -0.04 3.68 3.19 1xmdA1 PRO 26 HD3 0.01 0.31 0.14 -0.04 3.65 4.07 1xmdA1 ALA 27 H 0.07 0.10 0.17 -0.55 8.40 8.20 1xmdA1 ALA 27 HA 0.06 0.15 0.52 -0.75 4.34 4.32 1xmdA1 ALA 27 HB3 0.03 -0.00 0.13 -0.04 1.41 1.52 1xmdA1 LEU 28 H -0.34 0.21 0.17 -0.55 8.37 7.87 1xmdA1 LEU 28 HA -0.03 0.12 0.32 -0.75 4.35 4.01 1xmdA1 LEU 28 HB2 -0.72 0.07 0.17 -0.04 1.64 1.12 1xmdA1 LEU 28 HB3 -0.20 -0.01 0.06 -0.04 1.64 1.45 1xmdA1 LEU 28 HG -0.29 0.07 -0.01 -0.04 1.64 1.36 1xmdA1 LEU 28 HD13 -0.16 -0.01 -0.19 -0.04 0.93 0.53 1xmdA1 LEU 28 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 1xmdA1 GLU 29 H -0.06 0.14 -0.05 -0.55 8.60 8.09 1xmdA1 GLU 29 HA -0.02 0.07 0.34 -0.75 4.29 3.93 1xmdA1 GLU 29 HB2 -0.02 0.05 0.09 -0.04 2.09 2.17 1xmdA1 GLU 29 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1xmdA1 GLU 29 HG2 -0.00 0.01 -0.21 -0.04 2.34 2.10 1xmdA1 GLU 29 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1xmdA1 GLU 30 H 0.02 0.08 -0.42 -0.55 8.60 7.74 1xmdA1 GLU 30 HA 0.02 0.05 0.42 -0.75 4.29 4.03 1xmdA1 GLU 30 HB2 0.07 0.12 0.11 -0.04 2.09 2.35 1xmdA1 GLU 30 HB3 0.07 0.06 0.01 -0.04 1.99 2.09 1xmdA1 GLU 30 HG2 0.03 -0.09 0.02 -0.04 2.34 2.26 1xmdA1 GLU 30 HG3 0.04 0.06 0.04 -0.04 2.34 2.44 1xmdA1 SER 31 H 0.10 0.52 -0.12 -0.55 8.46 8.41 1xmdA1 SER 31 HA 0.14 0.05 0.38 -0.75 4.49 4.31 1xmdA1 SER 31 HB2 0.08 0.11 0.10 -0.04 3.95 4.20 1xmdA1 SER 31 HB3 0.14 -0.08 -0.02 -0.04 3.93 3.93 1xmdA1 LEU 32 H -0.00 0.60 -0.11 -0.55 8.37 8.31 1xmdA1 LEU 32 HA 0.00 0.02 0.43 -0.75 4.35 4.04 1xmdA1 LEU 32 HB2 0.01 0.08 0.07 -0.04 1.64 1.75 1xmdA1 LEU 32 HB3 0.04 -0.04 0.00 -0.04 1.64 1.60 1xmdA1 LEU 32 HG 0.01 0.15 0.00 -0.04 1.64 1.76 1xmdA1 LEU 32 HD13 0.12 0.00 -0.07 -0.04 0.93 0.93 1xmdA1 LEU 32 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1xmdA1 LYS 33 H -0.02 0.55 -0.19 -0.55 8.42 8.20 1xmdA1 LYS 33 HA -0.03 0.00 0.43 -0.75 4.32 3.97 1xmdA1 LYS 33 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 1xmdA1 LYS 33 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.70 1xmdA1 LYS 33 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.39 1xmdA1 LYS 33 HG3 -0.01 0.01 0.07 -0.04 1.46 1.50 1xmdA1 LYS 33 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 1xmdA1 LYS 33 HD3 0.00 0.02 -0.19 -0.04 1.68 1.47 1xmdA1 LYS 33 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1xmdA1 LYS 33 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1xmdA1 LYS 34 H -0.09 0.53 -0.16 -0.55 8.42 8.15 1xmdA1 LYS 34 HA -0.07 0.01 0.40 -0.75 4.32 3.91 1xmdA1 LYS 34 HB2 -0.20 0.11 0.13 -0.04 1.87 1.87 1xmdA1 LYS 34 HB3 0.03 -0.08 0.03 -0.04 1.79 1.73 1xmdA1 LYS 34 HG2 0.04 -0.07 0.03 -0.04 1.46 1.43 1xmdA1 LYS 34 HG3 0.03 0.27 0.10 -0.04 1.46 1.82 1xmdA1 LYS 34 HD2 0.22 0.02 -0.06 -0.04 1.69 1.83 1xmdA1 LYS 34 HD3 0.20 -0.09 0.00 -0.04 1.68 1.75 1xmdA1 LYS 34 HE2 0.07 -0.06 -0.02 -0.04 2.99 2.94 1xmdA1 LYS 34 HE3 0.09 -0.03 -0.05 -0.04 2.99 2.95 1xmdA1 TYR 35 H -0.40 0.45 -0.30 -0.55 8.29 7.49 1xmdA1 TYR 35 HA -0.87 0.01 0.42 -0.75 4.56 3.37 1xmdA1 TYR 35 HB2 -0.62 -0.03 0.05 -0.04 3.06 2.42 1xmdA1 TYR 35 HB3 -0.30 0.10 0.18 -0.04 2.98 2.91 1xmdA1 TYR 35 HD2 -0.02 -0.00 -0.04 -0.04 7.15 7.04 1xmdA1 TYR 35 HE2 -0.10 0.02 -0.08 -0.04 6.85 6.65 1xmdA1 LEU 36 H -0.16 0.65 -0.05 -0.55 8.37 8.26 1xmdA1 LEU 36 HA -0.41 -0.01 0.36 -0.75 4.35 3.53 1xmdA1 LEU 36 HB2 -0.07 0.14 0.20 -0.04 1.64 1.87 1xmdA1 LEU 36 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.53 1xmdA1 LEU 36 HG -0.09 0.02 0.02 -0.04 1.64 1.55 1xmdA1 LEU 36 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 1xmdA1 LEU 36 HD23 -0.35 -0.01 -0.10 -0.04 0.89 0.38 1xmdA1 GLU 37 H -0.09 0.51 -0.22 -0.55 8.60 8.25 1xmdA1 GLU 37 HA -0.01 -0.01 0.43 -0.75 4.29 3.95 1xmdA1 GLU 37 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1xmdA1 GLU 37 HB3 -0.03 0.15 0.14 -0.04 1.99 2.21 1xmdA1 GLU 37 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1xmdA1 GLU 37 HG3 -0.00 -0.03 -0.11 -0.04 2.34 2.16 1xmdA1 SER 38 H -0.09 0.38 -0.32 -0.55 8.46 7.88 1xmdA1 SER 38 HA 0.08 0.02 0.53 -0.75 4.49 4.36 1xmdA1 SER 38 HB2 0.26 -0.03 0.13 -0.04 3.95 4.26 1xmdA1 SER 38 HB3 0.20 0.04 0.16 -0.04 3.93 4.29 1xmdA1 VAL 39 H -0.11 0.35 -0.25 -0.55 8.24 7.69 1xmdA1 VAL 39 HA 0.24 0.17 0.63 -0.75 4.13 4.42 1xmdA1 VAL 39 HB 0.04 -0.09 0.02 -0.04 2.12 2.05 1xmdA1 VAL 39 HG13 -0.38 0.06 -0.08 -0.04 0.97 0.52 1xmdA1 VAL 39 HG23 -0.05 0.05 -0.08 -0.04 0.95 0.83 1xmdA1 LYS 40 H -0.00 0.28 -0.31 -0.55 8.42 7.83 1xmdA1 LYS 40 HA -0.02 -0.03 0.31 -0.75 4.32 3.82 1xmdA1 LYS 40 HB2 -0.10 0.14 0.13 -0.04 1.87 2.00 1xmdA1 LYS 40 HB3 -0.17 -0.06 -0.00 -0.04 1.79 1.51 1xmdA1 LYS 40 HG2 -0.49 -0.08 0.02 -0.04 1.46 0.87 1xmdA1 LYS 40 HG3 -0.02 0.20 0.12 -0.04 1.46 1.73 1xmdA1 LYS 40 HD2 -0.10 0.04 0.10 -0.04 1.69 1.69 1xmdA1 LYS 40 HD3 -0.22 -0.05 0.02 -0.04 1.68 1.39 1xmdA1 LYS 40 HE2 -0.48 -0.04 -0.04 -0.04 2.99 2.39 1xmdA1 LYS 40 HE3 -0.02 0.02 -0.10 -0.04 2.99 2.85 1xmdA1 PRO 41 HA -0.26 0.03 0.38 -0.51 4.44 4.08 1xmdA1 PRO 41 HB2 -1.40 0.11 -0.11 -0.04 2.28 0.83 1xmdA1 PRO 41 HB3 -0.43 -0.04 -0.02 -0.04 2.02 1.49 1xmdA1 PRO 41 HG2 -0.21 0.24 -0.11 -0.04 2.03 1.91 1xmdA1 PRO 41 HG3 -0.18 -0.14 -0.15 -0.04 2.03 1.51 1xmdA1 PRO 41 HD2 -0.18 0.38 -0.29 -0.04 3.68 3.55 1xmdA1 PRO 41 HD3 -0.11 0.07 0.01 -0.04 3.65 3.58 1xmdA1 PHE 42 H -0.16 0.40 -0.60 -0.55 8.34 7.42 1xmdA1 PHE 42 HA 0.02 0.21 0.89 -0.75 4.62 4.99 1xmdA1 PHE 42 HB2 0.01 -0.02 -0.03 -0.04 3.15 3.07 1xmdA1 PHE 42 HB3 0.01 -0.03 0.09 -0.04 3.06 3.08 1xmdA1 PHE 42 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 1xmdA1 PHE 42 HE2 0.02 0.11 -0.05 -0.04 7.38 7.42 1xmdA1 PHE 42 HZ 0.04 -0.12 -0.07 -0.04 7.32 7.13 1xmdA1 ALA 43 H 0.01 0.54 -0.05 -0.55 8.40 8.35 1xmdA1 ALA 43 HA 0.08 0.12 0.90 -0.75 4.34 4.69 1xmdA1 ALA 43 HB3 0.12 -0.03 -0.10 -0.04 1.41 1.35 1xmdA1 ASN 44 H 0.05 0.01 0.16 -0.55 8.53 8.21 1xmdA1 ASN 44 HA 0.01 0.31 0.81 -0.75 4.76 5.13 1xmdA1 ASN 44 HB2 0.02 -0.06 0.19 -0.04 2.88 2.98 1xmdA1 ASN 44 HB3 0.02 0.16 0.06 -0.04 2.79 2.99 1xmdA1 ASN 44 HD21 0.03 0.01 0.04 -0.04 7.03 7.07 1xmdA1 ASN 44 HD22 0.03 0.14 0.03 -0.04 7.74 7.90 1xmdA1 GLU 45 H 0.02 0.21 0.15 -0.55 8.60 8.43 1xmdA1 GLU 45 HA 0.05 0.12 0.35 -0.75 4.29 4.06 1xmdA1 GLU 45 HB2 0.02 -0.03 0.19 -0.04 2.09 2.23 1xmdA1 GLU 45 HB3 0.03 0.04 -0.03 -0.04 1.99 1.99 1xmdA1 GLU 45 HG2 0.01 0.03 0.06 -0.04 2.34 2.39 1xmdA1 GLU 45 HG3 -0.00 0.03 0.09 -0.04 2.34 2.42 1xmdA1 ASP 46 H 0.04 0.11 -0.10 -0.55 8.40 7.89 1xmdA1 ASP 46 HA 0.03 0.10 0.43 -0.75 4.63 4.44 1xmdA1 ASP 46 HB2 0.03 -0.03 0.10 -0.04 2.71 2.76 1xmdA1 ASP 46 HB3 0.02 0.06 0.00 -0.04 2.70 2.74 1xmdA1 GLU 47 H 0.05 0.08 -0.08 -0.55 8.60 8.10 1xmdA1 GLU 47 HA 0.03 0.05 0.43 -0.75 4.29 4.04 1xmdA1 GLU 47 HB2 0.07 -0.01 0.14 -0.04 2.09 2.25 1xmdA1 GLU 47 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 1xmdA1 GLU 47 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 1xmdA1 GLU 47 HG3 0.04 -0.11 0.11 -0.04 2.34 2.33 1xmdA1 TYR 48 H 0.15 0.58 -0.26 -0.55 8.29 8.21 1xmdA1 TYR 48 HA -0.02 0.03 0.36 -0.75 4.56 4.17 1xmdA1 TYR 48 HB2 -0.02 0.07 -0.06 -0.04 3.06 3.00 1xmdA1 TYR 48 HB3 -0.02 0.10 0.03 -0.04 2.98 3.06 1xmdA1 TYR 48 HD2 -0.04 0.02 -0.15 -0.04 7.15 6.94 1xmdA1 TYR 48 HE2 -0.06 0.11 -0.06 -0.04 6.85 6.80 1xmdA1 LYS 49 H 0.08 0.53 -0.09 -0.55 8.42 8.38 1xmdA1 LYS 49 HA -0.05 0.02 0.44 -0.75 4.32 3.97 1xmdA1 LYS 49 HB2 0.02 0.10 0.19 -0.04 1.87 2.14 1xmdA1 LYS 49 HB3 0.00 -0.05 0.01 -0.04 1.79 1.72 1xmdA1 LYS 49 HG2 0.09 0.28 0.09 -0.04 1.46 1.89 1xmdA1 LYS 49 HG3 0.04 -0.06 -0.01 -0.04 1.46 1.39 1xmdA1 LYS 49 HD2 0.10 -0.02 -0.01 -0.04 1.69 1.72 1xmdA1 LYS 49 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.70 1xmdA1 LYS 49 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1xmdA1 LYS 49 HE3 0.01 -0.02 0.04 -0.04 2.99 2.97 1xmdA1 LYS 50 H -0.02 0.55 -0.11 -0.55 8.42 8.28 1xmdA1 LYS 50 HA -0.03 0.02 0.46 -0.75 4.32 4.02 1xmdA1 LYS 50 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1xmdA1 LYS 50 HB3 -0.01 0.14 0.22 -0.04 1.79 2.09 1xmdA1 LYS 50 HG2 -0.02 -0.03 -0.28 -0.04 1.46 1.09 1xmdA1 LYS 50 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1xmdA1 LYS 50 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1xmdA1 LYS 50 HD3 0.00 -0.01 0.03 -0.04 1.68 1.67 1xmdA1 LYS 50 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1xmdA1 LYS 50 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1xmdA1 THR 51 H -0.10 0.63 -0.06 -0.55 8.28 8.21 1xmdA1 THR 51 HA -0.06 -0.02 0.42 -0.75 4.39 3.97 1xmdA1 THR 51 HB -0.25 0.14 0.15 -0.04 4.32 4.31 1xmdA1 THR 51 HG23 -0.13 -0.01 -0.13 -0.04 1.22 0.91 1xmdA1 GLU 52 H -0.35 0.71 -0.13 -0.55 8.60 8.28 1xmdA1 GLU 52 HA -0.22 -0.01 0.41 -0.75 4.29 3.71 1xmdA1 GLU 52 HB2 -0.61 0.09 0.12 -0.04 2.09 1.65 1xmdA1 GLU 52 HB3 -0.21 0.11 0.15 -0.04 1.99 2.00 1xmdA1 GLU 52 HG2 -0.08 -0.04 -0.14 -0.04 2.34 2.05 1xmdA1 GLU 52 HG3 -0.12 -0.04 0.04 -0.04 2.34 2.17 1xmdA1 GLU 53 H -0.10 0.51 -0.29 -0.55 8.60 8.18 1xmdA1 GLU 53 HA -0.03 -0.00 0.46 -0.75 4.29 3.96 1xmdA1 GLU 53 HB2 -0.03 -0.01 0.13 -0.04 2.09 2.14 1xmdA1 GLU 53 HB3 -0.04 0.21 0.26 -0.04 1.99 2.39 1xmdA1 GLU 53 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1xmdA1 GLU 53 HG3 -0.01 -0.02 -0.38 -0.04 2.34 1.89 1xmdA1 ILE 54 H -0.04 0.61 -0.04 -0.55 8.25 8.22 1xmdA1 ILE 54 HA -0.00 -0.02 0.43 -0.75 4.18 3.84 1xmdA1 ILE 54 HB -0.04 0.16 0.19 -0.04 1.89 2.16 1xmdA1 ILE 54 HG12 -0.02 -0.07 0.00 -0.04 1.49 1.36 1xmdA1 ILE 54 HG13 -0.03 0.23 0.09 -0.04 1.21 1.46 1xmdA1 ILE 54 HG23 -0.07 -0.03 -0.18 -0.04 0.93 0.61 1xmdA1 ILE 54 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1xmdA1 VAL 55 H -0.03 0.66 -0.17 -0.55 8.24 8.15 1xmdA1 VAL 55 HA 0.03 -0.04 0.42 -0.75 4.13 3.79 1xmdA1 VAL 55 HB -0.03 0.14 0.13 -0.04 2.12 2.32 1xmdA1 VAL 55 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.82 1xmdA1 VAL 55 HG23 0.07 0.04 0.00 -0.04 0.95 1.02 1xmdA1 GLN 56 H -0.01 0.56 -0.14 -0.55 8.47 8.34 1xmdA1 GLN 56 HA 0.01 0.01 0.44 -0.75 4.36 4.07 1xmdA1 GLN 56 HB2 -0.00 0.08 0.18 -0.04 2.15 2.36 1xmdA1 GLN 56 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 1xmdA1 GLN 56 HG2 -0.01 -0.08 0.03 -0.04 2.40 2.30 1xmdA1 GLN 56 HG3 -0.03 0.54 0.17 -0.04 2.39 3.03 1xmdA1 GLN 56 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.88 1xmdA1 GLN 56 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1xmdA1 LYS 57 H 0.02 0.57 -0.07 -0.55 8.42 8.39 1xmdA1 LYS 57 HA 0.01 0.05 0.41 -0.75 4.32 4.04 1xmdA1 LYS 57 HB2 0.05 0.07 0.15 -0.04 1.87 2.09 1xmdA1 LYS 57 HB3 0.03 -0.06 0.04 -0.04 1.79 1.75 1xmdA1 LYS 57 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1xmdA1 LYS 57 HG3 0.01 0.31 0.13 -0.04 1.46 1.86 1xmdA1 LYS 57 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1xmdA1 LYS 57 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1xmdA1 LYS 57 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1xmdA1 LYS 57 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1xmdA1 PHE 58 H 0.16 0.56 -0.17 -0.55 8.34 8.33 1xmdA1 PHE 58 HA -0.03 -0.13 0.43 -0.75 4.62 4.14 1xmdA1 PHE 58 HB2 -0.07 0.08 0.16 -0.04 3.15 3.28 1xmdA1 PHE 58 HB3 -0.06 0.18 0.17 -0.04 3.06 3.31 1xmdA1 PHE 58 HD2 -0.06 0.03 -0.03 -0.04 7.28 7.18 1xmdA1 PHE 58 HE2 -0.01 0.06 -0.05 -0.04 7.38 7.33 1xmdA1 PHE 58 HZ 0.07 0.08 -0.04 -0.04 7.32 7.39 1xmdA1 GLN 59 H 0.11 0.67 -0.15 -0.55 8.47 8.55 1xmdA1 GLN 59 HA -0.10 -0.07 0.30 -0.75 4.36 3.73 1xmdA1 GLN 59 HB2 0.04 -0.00 0.09 -0.04 2.15 2.23 1xmdA1 GLN 59 HB3 0.01 0.17 0.15 -0.04 2.02 2.31 1xmdA1 GLN 59 HG2 -0.03 0.05 -0.20 -0.04 2.40 2.18 1xmdA1 GLN 59 HG3 -0.04 -0.11 -0.00 -0.04 2.39 2.20 1xmdA1 GLN 59 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 1xmdA1 GLN 59 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.58 1xmdA1 GLU 60 H -0.03 0.38 -0.35 -0.55 8.60 8.05 1xmdA1 GLU 60 HA -0.04 0.08 0.64 -0.75 4.29 4.21 1xmdA1 GLU 60 HB2 -0.02 0.03 0.12 -0.04 2.09 2.18 1xmdA1 GLU 60 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 1xmdA1 GLU 60 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 1xmdA1 GLU 60 HG3 -0.01 0.27 0.07 -0.04 2.34 2.64 1xmdA1 GLY 61 H -0.08 0.42 -0.06 -0.55 8.43 8.16 1xmdA1 GLY 61 HA2 -0.06 0.25 1.00 -0.51 4.01 4.69 1xmdA1 GLY 61 HA3 -0.05 -0.06 0.41 -0.51 4.01 3.80 1xmdA1 ALA 62 H -0.07 0.14 0.18 -0.55 8.40 8.10 1xmdA1 ALA 62 HA -0.08 0.09 0.41 -0.75 4.34 4.00 1xmdA1 ALA 62 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1xmdA1 GLY 63 H -0.88 0.28 0.01 -0.55 8.43 7.29 1xmdA1 GLY 63 HA2 -0.99 0.00 0.36 -0.51 4.01 2.88 1xmdA1 GLY 63 HA3 -1.83 0.05 0.17 -0.51 4.01 1.89 1xmdA1 LYS 64 H -0.28 0.35 -0.35 -0.55 8.42 7.58 1xmdA1 LYS 64 HA -0.07 -0.04 0.41 -0.75 4.32 3.87 1xmdA1 LYS 64 HB2 -0.10 0.29 0.04 -0.04 1.87 2.05 1xmdA1 LYS 64 HB3 -0.08 0.16 0.01 -0.04 1.79 1.83 1xmdA1 LYS 64 HG2 -0.02 -0.06 -0.08 -0.04 1.46 1.26 1xmdA1 LYS 64 HG3 -0.03 -0.10 0.09 -0.04 1.46 1.39 1xmdA1 LYS 64 HD2 -0.04 0.09 0.09 -0.04 1.69 1.79 1xmdA1 LYS 64 HD3 -0.03 0.03 0.02 -0.04 1.68 1.67 1xmdA1 LYS 64 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1xmdA1 LYS 64 HE3 -0.01 -0.06 0.04 -0.04 2.99 2.92 1xmdA1 ARG 65 H -0.11 0.40 -0.20 -0.55 8.46 8.00 1xmdA1 ARG 65 HA -0.02 0.04 0.50 -0.75 4.34 4.11 1xmdA1 ARG 65 HB2 -0.04 0.01 0.08 -0.04 1.90 1.91 1xmdA1 ARG 65 HB3 -0.05 0.09 0.17 -0.04 1.80 1.97 1xmdA1 ARG 65 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1xmdA1 ARG 65 HG3 -0.01 0.01 -0.18 -0.04 1.67 1.45 1xmdA1 ARG 65 HD2 -0.01 -0.04 0.10 -0.04 3.22 3.23 1xmdA1 ARG 65 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1xmdA1 LEU 66 H -0.07 0.65 0.06 -0.55 8.37 8.46 1xmdA1 LEU 66 HA 0.03 0.05 0.43 -0.75 4.35 4.10 1xmdA1 LEU 66 HB2 0.02 0.01 0.15 -0.04 1.64 1.77 1xmdA1 LEU 66 HB3 0.09 0.00 0.08 -0.04 1.64 1.77 1xmdA1 LEU 66 HG -0.00 0.13 0.06 -0.04 1.64 1.79 1xmdA1 LEU 66 HD13 0.20 -0.00 -0.08 -0.04 0.93 1.01 1xmdA1 LEU 66 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 1xmdA1 HIS 67 H 0.07 0.68 -0.20 -0.55 8.41 8.40 1xmdA1 HIS 67 HA 0.05 0.00 0.42 -0.75 4.63 4.34 1xmdA1 HIS 67 HB2 0.01 0.02 0.12 -0.04 3.26 3.38 1xmdA1 HIS 67 HB3 -0.02 0.16 0.18 -0.04 3.20 3.47 1xmdA1 HIS 67 HD2 -0.00 0.05 -0.05 -0.04 6.97 6.92 1xmdA1 HIS 67 HE1 -0.06 0.44 -0.02 -0.04 7.75 8.08 1xmdA1 GLN 68 H 0.03 0.47 -0.17 -0.55 8.47 8.26 1xmdA1 GLN 68 HA -0.09 -0.01 0.45 -0.75 4.36 3.95 1xmdA1 GLN 68 HB2 0.01 0.01 0.17 -0.04 2.15 2.30 1xmdA1 GLN 68 HB3 -0.01 0.19 0.23 -0.04 2.02 2.39 1xmdA1 GLN 68 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1xmdA1 GLN 68 HG3 -0.02 0.01 -0.22 -0.04 2.39 2.12 1xmdA1 GLN 68 HE21 -0.03 0.00 0.01 -0.04 6.97 6.91 1xmdA1 GLN 68 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 1xmdA1 LYS 69 H -0.02 0.46 -0.22 -0.55 8.42 8.09 1xmdA1 LYS 69 HA -0.01 0.01 0.44 -0.75 4.32 4.00 1xmdA1 LYS 69 HB2 0.04 0.13 0.11 -0.04 1.87 2.10 1xmdA1 LYS 69 HB3 0.04 -0.03 0.07 -0.04 1.79 1.83 1xmdA1 LYS 69 HG2 0.00 0.29 0.17 -0.04 1.46 1.89 1xmdA1 LYS 69 HG3 0.02 -0.07 -0.01 -0.04 1.46 1.36 1xmdA1 LYS 69 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1xmdA1 LYS 69 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1xmdA1 LYS 69 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1xmdA1 LYS 69 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1xmdA1 LEU 70 H -0.08 0.44 -0.22 -0.55 8.37 7.96 1xmdA1 LEU 70 HA -0.05 0.03 0.46 -0.75 4.35 4.04 1xmdA1 LEU 70 HB2 -0.08 0.10 0.16 -0.04 1.64 1.78 1xmdA1 LEU 70 HB3 -0.35 0.05 0.04 -0.04 1.64 1.34 1xmdA1 LEU 70 HG 0.00 0.03 -0.13 -0.04 1.64 1.50 1xmdA1 LEU 70 HD13 -0.35 -0.02 -0.03 -0.04 0.93 0.49 1xmdA1 LEU 70 HD23 -0.68 -0.01 0.01 -0.04 0.89 0.16 1xmdA1 LEU 71 H -0.28 0.55 -0.08 -0.55 8.37 8.01 1xmdA1 LEU 71 HA -0.25 0.02 0.45 -0.75 4.35 3.82 1xmdA1 LEU 71 HB2 -0.16 0.17 0.17 -0.04 1.64 1.78 1xmdA1 LEU 71 HB3 -0.13 -0.04 0.04 -0.04 1.64 1.47 1xmdA1 LEU 71 HG -0.63 0.17 0.06 -0.04 1.64 1.21 1xmdA1 LEU 71 HD13 -0.08 -0.03 0.01 -0.04 0.93 0.79 1xmdA1 LEU 71 HD23 -0.22 -0.01 0.02 -0.04 0.89 0.63 1xmdA1 GLU 72 H -0.09 0.40 -0.29 -0.55 8.60 8.07 1xmdA1 GLU 72 HA -0.04 0.02 0.47 -0.75 4.29 3.98 1xmdA1 GLU 72 HB2 -0.03 0.18 0.17 -0.04 2.09 2.37 1xmdA1 GLU 72 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 1xmdA1 GLU 72 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.25 1xmdA1 GLU 72 HG3 -0.04 0.15 0.07 -0.04 2.34 2.47 1xmdA1 ARG 73 H -0.06 0.38 -0.26 -0.55 8.46 7.97 1xmdA1 ARG 73 HA -0.03 0.03 0.45 -0.75 4.34 4.04 1xmdA1 ARG 73 HB2 -0.01 0.05 0.17 -0.04 1.90 2.07 1xmdA1 ARG 73 HB3 -0.07 0.14 0.20 -0.04 1.80 2.03 1xmdA1 ARG 73 HG2 -0.09 -0.05 -0.08 -0.04 1.67 1.40 1xmdA1 ARG 73 HG3 -0.13 -0.02 0.05 -0.04 1.67 1.52 1xmdA1 ARG 73 HD2 -0.26 -0.01 0.02 -0.04 3.22 2.93 1xmdA1 ARG 73 HD3 -0.22 -0.02 0.02 -0.04 3.22 2.96 1xmdA1 ALA 74 H -0.10 0.47 -0.12 -0.55 8.40 8.10 1xmdA1 ALA 74 HA 0.11 0.03 0.43 -0.75 4.34 4.15 1xmdA1 ALA 74 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 1xmdA1 ARG 75 H -0.04 0.29 -0.45 -0.55 8.46 7.71 1xmdA1 ARG 75 HA -0.01 0.01 0.42 -0.75 4.34 4.01 1xmdA1 ARG 75 HB2 -0.03 0.01 0.14 -0.04 1.90 1.98 1xmdA1 ARG 75 HB3 -0.02 0.18 0.12 -0.04 1.80 2.03 1xmdA1 ARG 75 HG2 -0.01 0.00 -0.09 -0.04 1.67 1.53 1xmdA1 ARG 75 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.66 1xmdA1 ARG 75 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.12 1xmdA1 ARG 75 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 1xmdA1 GLY 76 H -0.01 0.37 -0.40 -0.55 8.43 7.84 1xmdA1 GLY 76 HA2 -0.02 0.13 0.80 -0.51 4.01 4.41 1xmdA1 GLY 76 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.75 1xmdA1 LYS 77 H 0.01 0.37 -0.26 -0.55 8.42 7.98 1xmdA1 LYS 77 HA -0.02 0.11 0.85 -0.75 4.32 4.50 1xmdA1 LYS 77 HB2 0.04 -0.00 -0.11 -0.04 1.87 1.77 1xmdA1 LYS 77 HB3 0.01 -0.08 -0.23 -0.04 1.79 1.44 1xmdA1 LYS 77 HG2 -0.03 0.02 -0.07 -0.04 1.46 1.35 1xmdA1 LYS 77 HG3 -0.03 0.04 -0.43 -0.04 1.46 0.99 1xmdA1 LYS 77 HD2 -0.10 -0.01 -0.06 -0.04 1.69 1.48 1xmdA1 LYS 77 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.46 1xmdA1 LYS 77 HE2 -0.08 0.03 -0.03 -0.04 2.99 2.86 1xmdA1 LYS 77 HE3 -0.21 -0.03 -0.01 -0.04 2.99 2.70 1xmdA1 ARG 78 H -0.07 0.18 0.08 -0.55 8.46 8.09 1xmdA1 ARG 78 HA -0.02 0.12 0.42 -0.75 4.34 4.10 1xmdA1 ARG 78 HB2 -0.39 -0.04 0.04 -0.04 1.90 1.47 1xmdA1 ARG 78 HB3 -0.28 0.04 0.06 -0.04 1.80 1.58 1xmdA1 ARG 78 HG2 -0.17 0.05 0.02 -0.04 1.67 1.52 1xmdA1 ARG 78 HG3 -0.21 -0.02 0.05 -0.04 1.67 1.44 1xmdA1 ARG 78 HD2 -0.31 0.01 0.01 -0.04 3.22 2.89 1xmdA1 ARG 78 HD3 -0.83 -0.05 0.01 -0.04 3.22 2.30 1xmdA1 ASN 79 H 0.04 0.09 -0.54 -0.55 8.53 7.57 1xmdA1 ASN 79 HA -0.04 0.10 0.73 -0.75 4.76 4.80 1xmdA1 ASN 79 HB2 0.18 0.29 -0.11 -0.04 2.88 3.20 1xmdA1 ASN 79 HB3 0.07 -0.07 0.12 -0.04 2.79 2.87 1xmdA1 ASN 79 HD21 -0.07 -0.13 -0.12 -0.04 7.03 6.68 1xmdA1 ASN 79 HD22 0.06 0.63 -0.10 -0.04 7.74 8.29 1xmdA1 TRP 80 H 0.01 0.32 0.03 -0.55 7.97 7.78 1xmdA1 TRP 80 HA -0.17 0.12 0.35 -0.75 4.62 4.18 1xmdA1 TRP 80 HB2 -0.16 -0.00 -0.00 -0.04 3.23 3.03 1xmdA1 TRP 80 HB3 -0.09 0.11 -0.00 -0.04 3.23 3.21 1xmdA1 TRP 80 HD1 -0.06 0.23 -0.03 -0.04 7.22 7.33 1xmdA1 TRP 80 HE1 -0.07 0.43 -0.27 -0.04 10.20 10.24 1xmdA1 TRP 80 HE3 0.14 0.01 -0.36 -0.04 7.59 7.33 1xmdA1 TRP 80 HZ2 0.03 0.03 -0.09 -0.04 7.44 7.37 1xmdA1 TRP 80 HZ3 0.55 -0.03 -0.06 -0.04 7.13 7.55 1xmdA1 TRP 80 HH2 0.21 0.02 -0.38 -0.04 7.19 7.00 1xmdA1 LEU 81 H -0.88 0.05 -0.28 -0.55 8.37 6.71 1xmdA1 LEU 81 HA -0.08 0.19 0.74 -0.75 4.35 4.45 1xmdA1 LEU 81 HB2 -2.14 0.05 -0.03 -0.04 1.64 -0.52 1xmdA1 LEU 81 HB3 -0.90 0.02 0.05 -0.04 1.64 0.77 1xmdA1 LEU 81 HG -0.13 -0.02 -0.27 -0.04 1.64 1.18 1xmdA1 LEU 81 HD13 0.16 -0.00 -0.01 -0.04 0.93 1.04 1xmdA1 LEU 81 HD23 -0.53 0.00 -0.01 -0.04 0.89 0.31 1xmdA1 GLU 82 H -0.17 0.13 -0.11 -0.55 8.60 7.91 1xmdA1 GLU 82 HA 0.10 0.03 0.32 -0.75 4.29 3.99 1xmdA1 GLU 82 HB2 0.05 0.08 0.12 -0.04 2.09 2.30 1xmdA1 GLU 82 HB3 0.04 0.05 0.10 -0.04 1.99 2.14 1xmdA1 GLU 82 HG2 0.10 -0.00 -0.25 -0.04 2.34 2.15 1xmdA1 GLU 82 HG3 0.11 0.01 -0.05 -0.04 2.34 2.37 1xmdA1 GLU 83 H 0.01 0.18 -0.14 -0.55 8.60 8.11 1xmdA1 GLU 83 HA 0.12 0.08 0.44 -0.75 4.29 4.18 1xmdA1 GLU 83 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 1xmdA1 GLU 83 HB3 -0.06 0.02 0.06 -0.04 1.99 1.97 1xmdA1 GLU 83 HG2 0.14 -0.00 -0.28 -0.04 2.34 2.15 1xmdA1 GLU 83 HG3 0.09 -0.01 0.01 -0.04 2.34 2.40 1xmdA1 TRP 84 H 0.19 0.19 -0.14 -0.55 7.97 7.66 1xmdA1 TRP 84 HA 0.11 0.03 0.40 -0.75 4.62 4.41 1xmdA1 TRP 84 HB2 0.19 0.11 0.17 -0.04 3.23 3.66 1xmdA1 TRP 84 HB3 0.19 -0.04 -0.06 -0.04 3.23 3.28 1xmdA1 TRP 84 HD1 0.10 -0.03 -0.02 -0.04 7.22 7.23 1xmdA1 TRP 84 HE1 0.09 0.03 -0.02 -0.04 10.20 10.26 1xmdA1 TRP 84 HE3 0.49 -0.07 0.01 -0.04 7.59 7.97 1xmdA1 TRP 84 HZ2 0.10 0.04 -0.11 -0.04 7.44 7.43 1xmdA1 TRP 84 HZ3 0.36 -0.08 0.02 -0.04 7.13 7.39 1xmdA1 TRP 84 HH2 0.10 -0.00 -0.03 -0.04 7.19 7.22 1xmdA1 TRP 85 H 0.49 0.66 -0.13 -0.55 7.97 8.45 1xmdA1 TRP 85 HA 0.10 -0.03 0.35 -0.75 4.62 4.29 1xmdA1 TRP 85 HB2 0.06 -0.05 -0.01 -0.04 3.23 3.19 1xmdA1 TRP 85 HB3 0.09 0.15 0.03 -0.04 3.23 3.45 1xmdA1 TRP 85 HD1 0.17 0.08 -0.12 -0.04 7.22 7.30 1xmdA1 TRP 85 HE1 0.22 0.03 -0.10 -0.04 10.20 10.31 1xmdA1 TRP 85 HE3 0.07 -0.01 -0.04 -0.04 7.59 7.57 1xmdA1 TRP 85 HZ2 0.05 0.02 -0.10 -0.04 7.44 7.38 1xmdA1 TRP 85 HZ3 0.06 -0.03 -0.07 -0.04 7.13 7.05 1xmdA1 TRP 85 HH2 0.08 -0.02 -0.09 -0.04 7.19 7.13 1xmdA1 LEU 86 H 0.29 0.51 -0.16 -0.55 8.37 8.47 1xmdA1 LEU 86 HA 0.19 0.07 0.34 -0.75 4.35 4.19 1xmdA1 LEU 86 HB2 0.18 0.07 0.12 -0.04 1.64 1.97 1xmdA1 LEU 86 HB3 0.14 0.11 0.18 -0.04 1.64 2.03 1xmdA1 LEU 86 HG 0.09 -0.06 -0.18 -0.04 1.64 1.45 1xmdA1 LEU 86 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 1xmdA1 LEU 86 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 1xmdA1 ASN 87 H 0.14 0.49 -0.14 -0.55 8.53 8.48 1xmdA1 ASN 87 HA 0.05 -0.04 0.49 -0.75 4.76 4.51 1xmdA1 ASN 87 HB2 0.14 0.06 0.17 -0.04 2.88 3.22 1xmdA1 ASN 87 HB3 0.07 -0.02 -0.03 -0.04 2.79 2.77 1xmdA1 ASN 87 HD21 0.11 -0.02 -0.03 -0.04 7.03 7.05 1xmdA1 ASN 87 HD22 0.17 -0.02 -0.03 -0.04 7.74 7.81 1xmdA1 VAL 88 H 0.03 0.70 0.10 -0.55 8.24 8.52 1xmdA1 VAL 88 HA -0.08 0.05 0.43 -0.75 4.13 3.77 1xmdA1 VAL 88 HB -0.03 0.03 0.05 -0.04 2.12 2.13 1xmdA1 VAL 88 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.71 1xmdA1 VAL 88 HG23 -0.05 -0.00 0.03 -0.04 0.95 0.88 1xmdA1 ALA 89 H -0.49 0.62 -0.07 -0.55 8.40 7.91 1xmdA1 ALA 89 HA -0.63 0.10 0.64 -0.75 4.34 3.70 1xmdA1 ALA 89 HB3 -1.92 0.00 0.03 -0.04 1.41 -0.52 1xmdA1 TYR 90 H -0.24 0.21 -0.30 -0.55 8.29 7.40 1xmdA1 TYR 90 HA -0.12 0.22 1.05 -0.75 4.56 4.95 1xmdA1 TYR 90 HB2 -0.10 0.13 0.16 -0.04 3.06 3.20 1xmdA1 TYR 90 HB3 -0.05 -0.10 -0.08 -0.04 2.98 2.71 1xmdA1 TYR 90 HD2 -0.18 0.00 -0.09 -0.04 7.15 6.84 1xmdA1 TYR 90 HE2 -0.29 -0.05 -0.15 -0.04 6.85 6.32 1xmdA1 LEU 91 H 0.08 0.59 0.30 -0.55 8.37 8.79 1xmdA1 LEU 91 HA 0.06 0.05 0.40 -0.75 4.35 4.10 1xmdA1 LEU 91 HB2 0.05 -0.04 0.07 -0.04 1.64 1.68 1xmdA1 LEU 91 HB3 0.04 0.06 0.02 -0.04 1.64 1.73 1xmdA1 LEU 91 HG 0.08 0.14 -0.07 -0.04 1.64 1.75 1xmdA1 LEU 91 HD13 0.05 0.03 -0.17 -0.04 0.93 0.80 1xmdA1 LEU 91 HD23 0.05 -0.03 -0.25 -0.04 0.89 0.62 1xmdA1 ASP 92 H -0.01 0.64 0.01 -0.55 8.40 8.49 1xmdA1 ASP 92 HA 0.01 0.15 0.75 -0.75 4.63 4.78 1xmdA1 ASP 92 HB2 -0.03 0.09 0.03 -0.04 2.71 2.76 1xmdA1 ASP 92 HB3 -0.02 -0.06 0.04 -0.04 2.70 2.63 1xmdA1 VAL 93 H -0.03 0.14 -0.33 -0.55 8.24 7.47 1xmdA1 VAL 93 HA -0.02 -0.07 0.38 -0.75 4.13 3.66 1xmdA1 VAL 93 HB -0.00 0.17 0.03 -0.04 2.12 2.27 1xmdA1 VAL 93 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.81 1xmdA1 VAL 93 HG23 -0.10 0.00 -0.14 -0.04 0.95 0.68 1xmdA1 ARG 94 H -0.00 0.03 0.21 -0.55 8.46 8.15 1xmdA1 ARG 94 HA 0.02 0.20 0.74 -0.75 4.34 4.55 1xmdA1 ARG 94 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 1xmdA1 ARG 94 HB3 0.01 -0.17 0.10 -0.04 1.80 1.70 1xmdA1 ARG 94 HG2 -0.00 0.17 0.09 -0.04 1.67 1.88 1xmdA1 ARG 94 HG3 -0.00 -0.07 0.06 -0.04 1.67 1.62 1xmdA1 ARG 94 HD2 0.00 0.02 0.04 -0.04 3.22 3.25 1xmdA1 ARG 94 HD3 0.01 -0.21 0.01 -0.04 3.22 2.99 1xmdA1 ILE 95 H 0.01 0.05 0.00 -0.55 8.25 7.76 1xmdA1 ILE 95 HA 0.01 0.01 0.40 -0.75 4.18 3.84 1xmdA1 ILE 95 HB 0.01 0.08 0.04 -0.04 1.89 1.98 1xmdA1 ILE 95 HG12 0.02 -0.09 -0.09 -0.04 1.49 1.28 1xmdA1 ILE 95 HG13 0.04 0.04 -0.54 -0.04 1.21 0.70 1xmdA1 ILE 95 HG23 -0.01 -0.02 0.05 -0.04 0.93 0.92 1xmdA1 ILE 95 HD13 0.04 0.03 -0.09 -0.04 0.88 0.81 1xmdA1 PRO 96 HA 0.03 0.22 0.34 -0.51 4.44 4.52 1xmdA1 PRO 96 HB2 0.05 -0.07 0.11 -0.04 2.28 2.32 1xmdA1 PRO 96 HB3 0.03 0.36 -0.06 -0.04 2.02 2.31 1xmdA1 PRO 96 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1xmdA1 PRO 96 HG3 0.01 -0.09 -0.06 -0.04 2.03 1.84 1xmdA1 PRO 96 HD2 0.01 0.13 0.16 -0.04 3.68 3.93 1xmdA1 PRO 96 HD3 0.00 0.04 0.22 -0.04 3.65 3.88 1xmdA1 SER 97 H 0.05 0.22 0.18 -0.55 8.46 8.36 1xmdA1 SER 97 HA 0.08 0.11 0.41 -0.75 4.49 4.33 1xmdA1 SER 97 HB2 0.08 -0.06 -0.02 -0.04 3.95 3.91 1xmdA1 SER 97 HB3 0.07 0.15 0.03 -0.04 3.93 4.14 1xmdA1 GLN 98 H 0.01 0.17 -0.07 -0.55 8.47 8.04 1xmdA1 GLN 98 HA 0.01 0.08 0.30 -0.75 4.36 4.00 1xmdA1 GLN 98 HB2 -0.09 0.07 0.06 -0.04 2.15 2.15 1xmdA1 GLN 98 HB3 0.03 -0.01 0.07 -0.04 2.02 2.06 1xmdA1 GLN 98 HG2 0.03 0.16 -0.23 -0.04 2.40 2.32 1xmdA1 GLN 98 HG3 -0.05 -0.00 -0.04 -0.04 2.39 2.26 1xmdA1 GLN 98 HE21 -0.36 -0.06 -0.12 -0.04 6.97 6.39 1xmdA1 GLN 98 HE22 -0.28 0.19 -0.15 -0.04 7.69 7.41 1xmdA1 LEU 99 H 0.12 0.04 -0.28 -0.55 8.37 7.71 1xmdA1 LEU 99 HA 0.13 0.25 0.69 -0.75 4.35 4.67 1xmdA1 LEU 99 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 1xmdA1 LEU 99 HB3 0.09 -0.05 0.06 -0.04 1.64 1.69 1xmdA1 LEU 99 HG 0.20 0.01 -0.39 -0.04 1.64 1.42 1xmdA1 LEU 99 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 1xmdA1 LEU 99 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73 1xmdA1 ASN 100 H 0.11 0.23 -0.09 -0.55 8.53 8.24 1xmdA1 ASN 100 HA 0.19 0.11 0.59 -0.75 4.76 4.90 1xmdA1 ASN 100 HB2 0.10 0.14 -0.02 -0.04 2.88 3.06 1xmdA1 ASN 100 HB3 0.15 -0.00 0.03 -0.04 2.79 2.93 1xmdA1 ASN 100 HD21 0.04 -0.09 0.00 -0.04 7.03 6.94 1xmdA1 ASN 100 HD22 0.07 0.42 0.08 -0.04 7.74 8.27 1xmdA1 VAL 101 H 0.11 0.53 -0.08 -0.55 8.24 8.24 1xmdA1 VAL 101 HA 0.17 0.21 1.00 -0.75 4.13 4.75 1xmdA1 VAL 101 HB 0.13 -0.05 0.06 -0.04 2.12 2.22 1xmdA1 VAL 101 HG13 0.27 -0.03 -0.07 -0.04 0.97 1.10 1xmdA1 VAL 101 HG23 0.10 0.01 -0.21 -0.04 0.95 0.81 1xmdA1 ASN 102 H 0.08 0.41 0.09 -0.55 8.53 8.56 1xmdA1 ASN 102 HA -0.02 -0.08 0.54 -0.75 4.76 4.44 1xmdA1 ASN 102 HB2 0.02 0.34 0.13 -0.04 2.88 3.33 1xmdA1 ASN 102 HB3 -0.09 -0.03 -0.06 -0.04 2.79 2.57 1xmdA1 ASN 102 HD21 -0.02 0.39 -0.02 -0.04 7.03 7.34 1xmdA1 ASN 102 HD22 -0.05 -0.06 -0.25 -0.04 7.74 7.35 1xmdA1 PHE 103 H -0.52 0.27 0.27 -0.55 8.34 7.80 1xmdA1 PHE 103 HA -0.07 0.31 0.99 -0.75 4.62 5.09 1xmdA1 PHE 103 HB2 -0.20 -0.07 0.01 -0.04 3.15 2.85 1xmdA1 PHE 103 HB3 -0.23 0.03 -0.02 -0.04 3.06 2.80 1xmdA1 PHE 103 HD2 -0.39 0.04 -0.21 -0.04 7.28 6.67 1xmdA1 PHE 103 HE2 -0.26 0.08 -0.19 -0.04 7.38 6.98 1xmdA1 PHE 103 HZ -0.50 0.01 -0.28 -0.04 7.32 6.51 1xmdA1 VAL 104 H 0.15 0.52 0.35 -0.55 8.24 8.72 1xmdA1 VAL 104 HA 0.11 0.29 1.02 -0.75 4.13 4.80 1xmdA1 VAL 104 HB 0.12 0.01 0.06 -0.04 2.12 2.26 1xmdA1 VAL 104 HG13 0.06 0.02 -0.33 -0.04 0.97 0.68 1xmdA1 VAL 104 HG23 0.24 -0.01 -0.16 -0.04 0.95 0.98 1xmdA1 GLY 105 H 0.11 0.45 0.30 -0.55 8.43 8.74 1xmdA1 GLY 105 HA2 0.12 0.06 0.63 -0.51 4.01 4.30 1xmdA1 GLY 105 HA3 0.12 0.13 0.41 -0.51 4.01 4.16 1xmdA1 PRO 106 HA 0.02 0.12 0.76 -0.51 4.44 4.83 1xmdA1 PRO 106 HB2 -0.02 0.02 -0.14 -0.04 2.28 2.09 1xmdA1 PRO 106 HB3 -0.03 0.03 0.04 -0.04 2.02 2.03 1xmdA1 PRO 106 HG2 -0.48 0.01 -0.07 -0.04 2.03 1.45 1xmdA1 PRO 106 HG3 -0.62 -0.02 -0.15 -0.04 2.03 1.19 1xmdA1 PRO 106 HD2 -0.16 0.13 0.14 -0.04 3.68 3.75 1xmdA1 PRO 106 HD3 -0.71 0.09 0.10 -0.04 3.65 3.09 1xmdA1 CYS 107 H 0.10 0.53 0.15 -0.55 8.50 8.72 1xmdA1 CYS 107 HA -0.17 0.15 0.55 -0.75 4.58 4.36 1xmdA1 CYS 107 HB2 0.07 -0.06 0.09 -0.04 2.97 3.03 1xmdA1 CYS 107 HB3 -0.68 -0.00 0.00 -0.04 2.97 2.25 1xmdA1 PRO 108 HA -0.78 0.08 0.36 -0.51 4.44 3.58 1xmdA1 PRO 108 HB2 -0.21 -0.03 0.12 -0.04 2.28 2.12 1xmdA1 PRO 108 HB3 -0.26 0.15 0.11 -0.04 2.02 1.98 1xmdA1 PRO 108 HG2 -0.07 -0.02 -0.10 -0.04 2.03 1.80 1xmdA1 PRO 108 HG3 -0.09 0.11 -0.08 -0.04 2.03 1.93 1xmdA1 PRO 108 HD2 -0.29 0.07 0.12 -0.04 3.68 3.53 1xmdA1 PRO 108 HD3 -0.17 0.24 0.21 -0.04 3.65 3.89 1xmdA1 HIS 109 H -0.52 0.20 -0.67 -0.55 8.41 6.87 1xmdA1 HIS 109 HA -0.52 0.06 0.32 -0.75 4.63 3.73 1xmdA1 HIS 109 HB2 0.39 0.13 -0.03 -0.04 3.26 3.71 1xmdA1 HIS 109 HB3 -0.13 -0.01 0.06 -0.04 3.20 3.07 1xmdA1 HIS 109 HD2 0.48 0.05 -0.06 -0.04 6.97 7.40 1xmdA1 HIS 109 HE1 -0.03 0.09 -0.14 -0.04 7.75 7.64 1xmdA1 PHE 110 H -0.36 0.16 -0.45 -0.55 8.34 7.13 1xmdA1 PHE 110 HA 0.05 0.26 0.08 -0.75 4.62 4.25 1xmdA1 PHE 110 HB2 0.00 -0.06 0.08 -0.04 3.15 3.13 1xmdA1 PHE 110 HB3 0.05 0.10 0.01 -0.04 3.06 3.19 1xmdA1 PHE 110 HD2 -0.04 0.00 -0.23 -0.04 7.28 6.97 1xmdA1 PHE 110 HE2 -0.21 0.03 -0.38 -0.04 7.38 6.79 1xmdA1 PHE 110 HZ -0.96 -0.01 -0.22 -0.04 7.32 6.09 1xmdA1 GLU 111 H -0.48 0.34 -0.53 -0.55 8.60 7.39 1xmdA1 GLU 111 HA -0.04 0.08 0.57 -0.75 4.29 4.15 1xmdA1 GLU 111 HB2 -0.08 0.11 0.01 -0.04 2.09 2.10 1xmdA1 GLU 111 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.93 1xmdA1 GLU 111 HG2 -0.19 -0.05 -0.05 -0.04 2.34 2.01 1xmdA1 GLU 111 HG3 -0.59 0.02 -0.04 -0.04 2.34 1.69 1xmdA1 HIS 112 H -0.47 0.16 -0.46 -0.55 8.41 7.09 1xmdA1 HIS 112 HA -0.15 0.20 0.72 -0.75 4.63 4.65 1xmdA1 HIS 112 HB2 -0.61 0.03 0.09 -0.04 3.26 2.73 1xmdA1 HIS 112 HB3 -0.23 0.07 -0.09 -0.04 3.20 2.91 1xmdA1 HIS 112 HD2 -0.11 0.01 -0.23 -0.04 6.97 6.59 1xmdA1 HIS 112 HE1 -0.19 -0.01 -0.02 -0.04 7.75 7.48 1xmdA1 TYR 113 H 0.21 0.08 0.07 -0.55 8.29 8.10 1xmdA1 TYR 113 HA 0.14 0.11 0.42 -0.75 4.56 4.47 1xmdA1 TYR 113 HB2 -0.13 -0.06 -0.06 -0.04 3.06 2.77 1xmdA1 TYR 113 HB3 0.07 0.15 -0.14 -0.04 2.98 3.01 1xmdA1 TYR 113 HD2 0.03 0.01 -0.05 -0.04 7.15 7.11 1xmdA1 TYR 113 HE2 -0.05 0.02 0.08 -0.04 6.85 6.86 1xmdA1 TRP 114 H 0.10 0.31 -0.18 -0.55 7.97 7.65 1xmdA1 TRP 114 HA 0.14 0.30 1.08 -0.75 4.62 5.39 1xmdA1 TRP 114 HB2 0.19 -0.11 -0.04 -0.04 3.23 3.23 1xmdA1 TRP 114 HB3 0.23 0.08 0.06 -0.04 3.23 3.56 1xmdA1 TRP 114 HD1 0.18 0.39 -0.35 -0.04 7.22 7.39 1xmdA1 TRP 114 HE1 0.12 0.48 0.16 -0.04 10.20 10.91 1xmdA1 TRP 114 HE3 0.35 -0.04 -0.05 -0.04 7.59 7.81 1xmdA1 TRP 114 HZ2 0.11 0.03 -0.10 -0.04 7.44 7.44 1xmdA1 TRP 114 HZ3 -0.20 -0.05 -0.08 -0.04 7.13 6.76 1xmdA1 TRP 114 HH2 0.03 -0.07 -0.12 -0.04 7.19 6.99 1xmdA1 PRO 115 HA 0.20 0.03 0.49 -0.51 4.44 4.65 1xmdA1 PRO 115 HB2 0.09 0.02 0.05 -0.04 2.28 2.39 1xmdA1 PRO 115 HB3 0.11 0.05 0.05 -0.04 2.02 2.20 1xmdA1 PRO 115 HG2 0.13 0.01 -0.09 -0.04 2.03 2.04 1xmdA1 PRO 115 HG3 0.12 -0.01 -0.01 -0.04 2.03 2.09 1xmdA1 PRO 115 HD2 0.27 0.26 -0.06 -0.04 3.68 4.11 1xmdA1 PRO 115 HD3 0.18 0.28 -0.28 -0.04 3.65 3.80 1xmdA1 ALA 116 H 0.04 0.12 0.21 -0.55 8.40 8.22 1xmdA1 ALA 116 HA 0.00 0.18 0.41 -0.75 4.34 4.19 1xmdA1 ALA 116 HB3 -0.07 -0.03 0.16 -0.04 1.41 1.43 1xmdA1 ARG 117 H -0.01 0.75 0.20 -0.55 8.46 8.85 1xmdA1 ARG 117 HA 0.01 -0.08 0.50 -0.75 4.34 4.02 1xmdA1 ARG 117 HB2 0.04 0.22 -0.33 -0.04 1.90 1.79 1xmdA1 ARG 117 HB3 0.02 -0.00 -0.05 -0.04 1.80 1.73 1xmdA1 ARG 117 HG2 0.01 0.10 -0.13 -0.04 1.67 1.62 1xmdA1 ARG 117 HG3 0.02 -0.09 0.07 -0.04 1.67 1.63 1xmdA1 ARG 117 HD2 0.04 -0.07 -0.02 -0.04 3.22 3.13 1xmdA1 ARG 117 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 1xmdA1 GLU 118 H -0.00 0.10 0.11 -0.55 8.60 8.27 1xmdA1 GLU 118 HA -0.02 0.09 0.48 -0.75 4.29 4.08 1xmdA1 GLU 118 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 1xmdA1 GLU 118 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 1xmdA1 GLU 118 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1xmdA1 GLU 118 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1xmdA1 GLY 119 H -0.04 0.18 0.25 -0.55 8.43 8.28 1xmdA1 GLY 119 HA2 -0.04 -0.01 0.41 -0.51 4.01 3.86 1xmdA1 GLY 119 HA3 -0.02 0.17 0.56 -0.51 4.01 4.21 1xmdA1 THR 120 H -0.06 0.36 -0.24 -0.55 8.28 7.78 1xmdA1 THR 120 HA -0.07 0.16 0.88 -0.75 4.39 4.60 1xmdA1 THR 120 HB -0.15 -0.07 0.15 -0.04 4.32 4.20 1xmdA1 THR 120 HG23 -0.03 0.05 -0.14 -0.04 1.22 1.06 1xmdA1 GLN 121 H -0.10 0.10 -0.08 -0.55 8.47 7.84 1xmdA1 GLN 121 HA -0.16 0.11 0.37 -0.75 4.36 3.93 1xmdA1 GLN 121 HB2 -0.13 0.10 0.22 -0.04 2.15 2.30 1xmdA1 GLN 121 HB3 -0.17 -0.09 0.10 -0.04 2.02 1.82 1xmdA1 GLN 121 HG2 -0.10 -0.05 -0.29 -0.04 2.40 1.91 1xmdA1 GLN 121 HG3 -0.16 0.07 -0.06 -0.04 2.39 2.20 1xmdA1 GLN 121 HE21 -0.06 0.33 -0.05 -0.04 6.97 7.15 1xmdA1 GLN 121 HE22 -0.12 -0.05 -0.14 -0.04 7.69 7.33 1xmdA1 LEU 122 H -0.11 0.12 -0.13 -0.55 8.37 7.70 1xmdA1 LEU 122 HA -0.00 0.11 0.41 -0.75 4.35 4.11 1xmdA1 LEU 122 HB2 -0.08 0.00 0.06 -0.04 1.64 1.58 1xmdA1 LEU 122 HB3 -0.05 0.06 -0.07 -0.04 1.64 1.54 1xmdA1 LEU 122 HG -0.07 0.02 -0.18 -0.04 1.64 1.36 1xmdA1 LEU 122 HD13 -0.39 -0.01 -0.09 -0.04 0.93 0.40 1xmdA1 LEU 122 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.79 1xmdA1 GLU 123 H -0.06 0.12 -0.18 -0.55 8.60 7.93 1xmdA1 GLU 123 HA -0.04 0.05 0.40 -0.75 4.29 3.94 1xmdA1 GLU 123 HB2 -0.05 0.09 -0.03 -0.04 2.09 2.06 1xmdA1 GLU 123 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 1xmdA1 GLU 123 HG2 -0.09 0.06 0.11 -0.04 2.34 2.38 1xmdA1 GLU 123 HG3 -0.05 0.09 0.09 -0.04 2.34 2.43 1xmdA1 ARG 124 H -0.17 0.53 -0.04 -0.55 8.46 8.23 1xmdA1 ARG 124 HA -0.55 0.05 0.41 -0.75 4.34 3.49 1xmdA1 ARG 124 HB2 -0.15 0.10 0.10 -0.04 1.90 1.91 1xmdA1 ARG 124 HB3 -0.94 -0.04 -0.00 -0.04 1.80 0.77 1xmdA1 ARG 124 HG2 -1.58 0.01 0.05 -0.04 1.67 0.12 1xmdA1 ARG 124 HG3 -0.45 -0.03 0.13 -0.04 1.67 1.27 1xmdA1 ARG 124 HD2 -0.27 -0.07 0.02 -0.04 3.22 2.86 1xmdA1 ARG 124 HD3 -0.62 0.02 0.03 -0.04 3.22 2.61 1xmdA1 GLY 125 H 0.12 0.43 -0.37 -0.55 8.43 8.07 1xmdA1 GLY 125 HA2 0.36 -0.03 0.29 -0.51 4.01 4.12 1xmdA1 GLY 125 HA3 0.28 0.12 0.28 -0.51 4.01 4.18 1xmdA1 SER 126 H -0.00 0.53 -0.30 -0.55 8.46 8.14 1xmdA1 SER 126 HA -0.04 -0.01 0.29 -0.75 4.49 3.98 1xmdA1 SER 126 HB2 -0.13 -0.01 0.05 -0.04 3.95 3.83 1xmdA1 SER 126 HB3 -0.06 -0.00 0.02 -0.04 3.93 3.85 1xmdA1 MET 127 H 0.03 0.44 -0.23 -0.55 8.47 8.16 1xmdA1 MET 127 HA 0.03 -0.01 0.52 -0.75 4.52 4.31 1xmdA1 MET 127 HB2 0.42 0.17 0.07 -0.04 2.15 2.77 1xmdA1 MET 127 HB3 0.37 -0.05 -0.06 -0.04 2.03 2.25 1xmdA1 MET 127 HG2 0.10 -0.09 -0.09 -0.04 2.63 2.51 1xmdA1 MET 127 HG3 0.09 0.09 -0.02 -0.04 2.56 2.69 1xmdA1 MET 127 HE3 0.23 0.06 -0.08 -0.04 2.10 2.26 1xmdA1 MET 128 H 0.06 0.61 -0.11 -0.55 8.47 8.49 1xmdA1 MET 128 HA 0.20 -0.01 0.36 -0.75 4.52 4.31 1xmdA1 MET 128 HB2 -0.14 0.17 0.13 -0.04 2.15 2.28 1xmdA1 MET 128 HB3 -0.08 -0.05 -0.08 -0.04 2.03 1.79 1xmdA1 MET 128 HG2 -0.38 0.12 -0.08 -0.04 2.63 2.25 1xmdA1 MET 128 HG3 -2.07 -0.01 -0.11 -0.04 2.56 0.33 1xmdA1 MET 128 HE3 0.08 -0.01 -0.06 -0.04 2.10 2.07 1xmdA1 LEU 129 H 0.00 0.56 -0.22 -0.55 8.37 8.17 1xmdA1 LEU 129 HA 0.18 0.01 0.34 -0.75 4.35 4.12 1xmdA1 LEU 129 HB2 0.03 0.12 0.06 -0.04 1.64 1.81 1xmdA1 LEU 129 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 1xmdA1 LEU 129 HG -0.35 0.24 0.02 -0.04 1.64 1.51 1xmdA1 LEU 129 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.60 1xmdA1 LEU 129 HD23 -0.47 -0.02 -0.08 -0.04 0.89 0.27 1xmdA1 TRP 130 H 0.20 0.40 -0.26 -0.55 7.97 7.76 1xmdA1 TRP 130 HA -0.01 0.05 0.35 -0.75 4.62 4.26 1xmdA1 TRP 130 HB2 -0.21 0.01 0.11 -0.04 3.23 3.10 1xmdA1 TRP 130 HB3 -0.28 0.11 0.24 -0.04 3.23 3.26 1xmdA1 TRP 130 HD1 -0.63 0.03 -0.06 -0.04 7.22 6.52 1xmdA1 TRP 130 HE1 0.28 -0.01 -0.03 -0.04 10.20 10.39 1xmdA1 TRP 130 HE3 -0.10 0.17 0.05 -0.04 7.59 7.67 1xmdA1 TRP 130 HZ2 0.26 -0.02 -0.01 -0.04 7.44 7.63 1xmdA1 TRP 130 HZ3 -0.01 0.18 -0.42 -0.04 7.13 6.84 1xmdA1 TRP 130 HH2 0.11 -0.01 -0.04 -0.04 7.19 7.21 1xmdA1 HIS 131 H 0.05 0.67 -0.07 -0.55 8.41 8.52 1xmdA1 HIS 131 HA -0.07 0.01 0.45 -0.75 4.63 4.26 1xmdA1 HIS 131 HB2 0.12 0.10 0.13 -0.04 3.26 3.57 1xmdA1 HIS 131 HB3 0.08 -0.06 0.01 -0.04 3.20 3.19 1xmdA1 HIS 131 HD2 0.14 -0.02 -0.03 -0.04 6.97 7.01 1xmdA1 HIS 131 HE1 0.16 -0.01 -0.17 -0.04 7.75 7.68 1xmdA1 ASN 132 H 0.22 0.63 -0.12 -0.55 8.53 8.71 1xmdA1 ASN 132 HA 0.24 -0.02 0.38 -0.75 4.76 4.61 1xmdA1 ASN 132 HB2 0.19 0.17 0.16 -0.04 2.88 3.37 1xmdA1 ASN 132 HB3 0.08 -0.03 -0.06 -0.04 2.79 2.73 1xmdA1 ASN 132 HD21 0.14 -0.09 -0.06 -0.04 7.03 6.98 1xmdA1 ASN 132 HD22 0.14 0.58 0.04 -0.04 7.74 8.46 1xmdA1 LEU 133 H 0.15 0.68 -0.23 -0.55 8.37 8.42 1xmdA1 LEU 133 HA 0.20 -0.00 0.47 -0.75 4.35 4.26 1xmdA1 LEU 133 HB2 0.04 0.18 0.13 -0.04 1.64 1.95 1xmdA1 LEU 133 HB3 0.15 -0.08 0.01 -0.04 1.64 1.68 1xmdA1 LEU 133 HG 0.22 0.09 0.02 -0.04 1.64 1.93 1xmdA1 LEU 133 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.86 1xmdA1 LEU 133 HD23 -0.09 -0.03 -0.04 -0.04 0.89 0.70 1xmdA1 ASN 134 H -0.09 0.49 -0.18 -0.55 8.53 8.21 1xmdA1 ASN 134 HA -0.17 0.00 0.50 -0.75 4.76 4.34 1xmdA1 ASN 134 HB2 -0.03 0.15 0.20 -0.04 2.88 3.16 1xmdA1 ASN 134 HB3 -0.00 -0.06 0.01 -0.04 2.79 2.70 1xmdA1 ASN 134 HD21 -2.59 -0.08 -0.05 -0.04 7.03 4.26 1xmdA1 ASN 134 HD22 -1.03 0.01 -0.14 -0.04 7.74 6.54 1xmdA1 TYR 135 H 0.19 0.48 -0.29 -0.55 8.29 8.12 1xmdA1 TYR 135 HA -0.40 0.01 0.45 -0.75 4.56 3.87 1xmdA1 TYR 135 HB2 -0.21 0.07 0.12 -0.04 3.06 2.99 1xmdA1 TYR 135 HB3 0.18 0.18 0.14 -0.04 2.98 3.43 1xmdA1 TYR 135 HD2 -0.69 0.03 -0.09 -0.04 7.15 6.35 1xmdA1 TYR 135 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 1xmdA1 TRP 136 H 0.24 0.43 -0.11 -0.55 7.97 7.99 1xmdA1 TRP 136 HA -0.12 0.01 0.41 -0.75 4.62 4.17 1xmdA1 TRP 136 HB2 -1.85 0.02 0.10 -0.04 3.23 1.46 1xmdA1 TRP 136 HB3 -0.40 0.16 0.20 -0.04 3.23 3.14 1xmdA1 TRP 136 HD1 -0.15 -0.02 0.04 -0.04 7.22 7.05 1xmdA1 TRP 136 HE1 0.14 0.05 0.00 -0.04 10.20 10.35 1xmdA1 TRP 136 HE3 -0.15 0.15 0.04 -0.04 7.59 7.59 1xmdA1 TRP 136 HZ2 -0.08 0.08 -0.03 -0.04 7.44 7.37 1xmdA1 TRP 136 HZ3 -0.06 -0.04 -0.05 -0.04 7.13 6.94 1xmdA1 TRP 136 HH2 -0.05 -0.05 -0.02 -0.04 7.19 7.04 1xmdA1 GLN 137 H -0.14 0.48 -0.26 -0.55 8.47 8.01 1xmdA1 GLN 137 HA -0.95 0.02 0.44 -0.75 4.36 3.11 1xmdA1 GLN 137 HB2 -0.21 0.15 0.18 -0.04 2.15 2.22 1xmdA1 GLN 137 HB3 -0.27 -0.05 -0.01 -0.04 2.02 1.65 1xmdA1 GLN 137 HG2 -0.61 -0.04 0.04 -0.04 2.40 1.75 1xmdA1 GLN 137 HG3 -0.13 0.15 0.06 -0.04 2.39 2.42 1xmdA1 GLN 137 HE21 -0.07 -0.06 0.03 -0.04 6.97 6.83 1xmdA1 GLN 137 HE22 -0.15 0.05 0.04 -0.04 7.69 7.58 1xmdA1 LEU 138 H -0.25 0.45 -0.30 -0.55 8.37 7.72 1xmdA1 LEU 138 HA -0.21 0.01 0.39 -0.75 4.35 3.78 1xmdA1 LEU 138 HB2 -0.34 0.17 0.22 -0.04 1.64 1.65 1xmdA1 LEU 138 HB3 -0.50 0.06 0.07 -0.04 1.64 1.22 1xmdA1 LEU 138 HG -0.25 -0.13 -0.24 -0.04 1.64 0.98 1xmdA1 LEU 138 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.75 1xmdA1 LEU 138 HD23 -0.33 0.00 -0.05 -0.04 0.89 0.48 1xmdA1 LEU 139 H -0.21 0.53 -0.18 -0.55 8.37 7.96 1xmdA1 LEU 139 HA -0.12 -0.06 0.52 -0.75 4.35 3.93 1xmdA1 LEU 139 HB2 0.09 0.13 0.21 -0.04 1.64 2.03 1xmdA1 LEU 139 HB3 0.15 0.02 -0.05 -0.04 1.64 1.73 1xmdA1 LEU 139 HG -0.13 -0.02 0.01 -0.04 1.64 1.46 1xmdA1 LEU 139 HD13 0.24 0.01 -0.01 -0.04 0.93 1.13 1xmdA1 LEU 139 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1xmdA1 ARG 140 H -0.23 0.74 0.08 -0.55 8.46 8.50 1xmdA1 ARG 140 HA 0.14 0.02 0.50 -0.75 4.34 4.25 1xmdA1 ARG 140 HB2 -0.50 0.08 0.17 -0.04 1.90 1.61 1xmdA1 ARG 140 HB3 -0.56 0.05 0.16 -0.04 1.80 1.40 1xmdA1 ARG 140 HG2 -0.20 -0.13 -0.00 -0.04 1.67 1.29 1xmdA1 ARG 140 HG3 -0.18 0.14 0.18 -0.04 1.67 1.77 1xmdA1 ARG 140 HD2 -0.01 0.06 0.03 -0.04 3.22 3.26 1xmdA1 ARG 140 HD3 -0.55 -0.03 0.01 -0.04 3.22 2.61 1xmdA1 ARG 141 H -0.18 0.49 -0.35 -0.55 8.46 7.88 1xmdA1 ARG 141 HA -0.09 0.03 0.69 -0.75 4.34 4.22 1xmdA1 ARG 141 HB2 -0.14 0.05 0.07 -0.04 1.90 1.85 1xmdA1 ARG 141 HB3 -0.10 -0.04 0.14 -0.04 1.80 1.76 1xmdA1 ARG 141 HG2 -0.14 -0.06 0.02 -0.04 1.67 1.45 1xmdA1 ARG 141 HG3 -0.23 0.13 0.07 -0.04 1.67 1.59 1xmdA1 ARG 141 HD2 -0.14 0.01 -0.05 -0.04 3.22 3.00 1xmdA1 ARG 141 HD3 -0.10 -0.04 0.01 -0.04 3.22 3.04 1xmdA1 GLU 142 H -0.02 0.45 -0.49 -0.55 8.60 8.00 1xmdA1 GLU 142 HA -0.07 0.03 0.45 -0.75 4.29 3.95 1xmdA1 GLU 142 HB2 -0.01 0.24 -0.01 -0.04 2.09 2.26 1xmdA1 GLU 142 HB3 -0.03 -0.35 0.36 -0.04 1.99 1.93 1xmdA1 GLU 142 HG2 0.30 0.06 0.08 -0.04 2.34 2.74 1xmdA1 GLU 142 HG3 0.12 0.05 -0.10 -0.04 2.34 2.36 1xmdA1 LYS 143 H -0.15 0.73 0.07 -0.55 8.42 8.52 1xmdA1 LYS 143 HA -0.11 0.22 0.75 -0.75 4.32 4.42 1xmdA1 LYS 143 HB2 -0.15 -0.02 0.09 -0.04 1.87 1.74 1xmdA1 LYS 143 HB3 -0.10 -0.04 0.08 -0.04 1.79 1.68 1xmdA1 LYS 143 HG2 -0.10 0.07 -0.23 -0.04 1.46 1.16 1xmdA1 LYS 143 HG3 -0.10 -0.06 -0.01 -0.04 1.46 1.25 1xmdA1 LYS 143 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.56 1xmdA1 LYS 143 HD3 -0.07 0.11 -0.02 -0.04 1.68 1.66 1xmdA1 LYS 143 HE2 -0.06 0.05 -0.00 -0.04 2.99 2.94 1xmdA1 LYS 143 HE3 -0.06 -0.06 -0.00 -0.04 2.99 2.83 1xmdA1 LEU 144 H -0.24 0.05 -0.10 -0.55 8.37 7.53 1xmdA1 LEU 144 HA -0.26 0.07 0.41 -0.75 4.35 3.82 1xmdA1 LEU 144 HB2 -0.45 -0.05 -0.05 -0.04 1.64 1.05 1xmdA1 LEU 144 HB3 -0.44 -0.08 0.01 -0.04 1.64 1.10 1xmdA1 LEU 144 HG -0.49 0.20 -0.23 -0.04 1.64 1.08 1xmdA1 LEU 144 HD13 -0.36 -0.00 0.01 -0.04 0.93 0.53 1xmdA1 LEU 144 HD23 -0.88 -0.03 -0.04 -0.04 0.89 -0.11 1xmdA1 PRO 145 HA -0.08 0.06 0.35 -0.51 4.44 4.26 1xmdA1 PRO 145 HB2 -0.00 -0.04 -0.02 -0.04 2.28 2.17 1xmdA1 PRO 145 HB3 -0.02 0.03 0.03 -0.04 2.02 2.03 1xmdA1 PRO 145 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.01 1xmdA1 PRO 145 HG3 -0.05 0.11 0.09 -0.04 2.03 2.14 1xmdA1 PRO 145 HD2 -0.10 0.02 0.16 -0.04 3.68 3.71 1xmdA1 PRO 145 HD3 -0.13 0.15 0.26 -0.04 3.65 3.89 1xmdA1 VAL 146 H -0.03 0.11 0.05 -0.55 8.24 7.82 1xmdA1 VAL 146 HA -0.13 0.08 0.49 -0.75 4.13 3.82 1xmdA1 VAL 146 HB 0.12 -0.05 0.02 -0.04 2.12 2.16 1xmdA1 VAL 146 HG13 0.19 0.02 -0.13 -0.04 0.97 1.01 1xmdA1 VAL 146 HG23 0.00 0.04 -0.06 -0.04 0.95 0.90 1xmdA1 HIS 147 H -0.02 0.13 0.14 -0.55 8.41 8.12 1xmdA1 HIS 147 HA -0.04 0.07 0.49 -0.75 4.63 4.41 1xmdA1 HIS 147 HB2 -0.00 0.02 0.07 -0.04 3.26 3.31 1xmdA1 HIS 147 HB3 -0.02 -0.02 -0.06 -0.04 3.20 3.06 1xmdA1 HIS 147 HD2 -0.09 0.16 -0.24 -0.04 6.97 6.75 1xmdA1 HIS 147 HE1 0.32 -0.05 -0.05 -0.04 7.75 7.92 1xmdA1 LYS 148 H 0.00 0.19 0.15 -0.55 8.42 8.20 1xmdA1 LYS 148 HA -0.02 0.25 0.85 -0.75 4.32 4.64 1xmdA1 LYS 148 HB2 -0.02 -0.02 -0.14 -0.04 1.87 1.65 1xmdA1 LYS 148 HB3 -0.04 -0.01 -0.53 -0.04 1.79 1.17 1xmdA1 LYS 148 HG2 -0.08 0.00 -0.45 -0.04 1.46 0.89 1xmdA1 LYS 148 HG3 0.01 0.13 -0.58 -0.04 1.46 0.98 1xmdA1 LYS 148 HD2 -0.01 -0.01 -0.15 -0.04 1.69 1.47 1xmdA1 LYS 148 HD3 -0.08 0.02 -0.30 -0.04 1.68 1.27 1xmdA1 LYS 148 HE2 -0.07 -0.03 -0.17 -0.04 2.99 2.68 1xmdA1 LYS 148 HE3 0.08 0.01 -0.13 -0.04 2.99 2.91 1xmdA1 SER 149 H -0.00 0.99 0.09 -0.55 8.46 9.00 1xmdA1 SER 149 HA 0.02 0.08 0.73 -0.75 4.49 4.56 1xmdA1 SER 149 HB2 0.03 0.01 -0.02 -0.04 3.95 3.92 1xmdA1 SER 149 HB3 0.17 0.03 0.18 -0.04 3.93 4.27 1xmdA1 GLY 150 H 0.00 0.22 -0.03 -0.55 8.43 8.08 1xmdA1 GLY 150 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 1xmdA1 GLY 150 HA3 0.01 0.03 0.53 -0.51 4.01 4.06 1xmdA1 ASN 151 H -0.01 0.16 0.24 -0.55 8.53 8.38 1xmdA1 ASN 151 HA -0.03 0.20 0.73 -0.75 4.76 4.90 1xmdA1 ASN 151 HB2 -0.02 -0.01 0.05 -0.04 2.88 2.85 1xmdA1 ASN 151 HB3 -0.03 0.02 0.13 -0.04 2.79 2.87 1xmdA1 ASN 151 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.91 1xmdA1 ASN 151 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.66 1xmdA1 THR 152 H -0.01 0.54 -0.00 -0.55 8.28 8.26 1xmdA1 THR 152 HA -0.08 0.19 0.74 -0.75 4.39 4.49 1xmdA1 THR 152 HB 0.05 0.02 0.24 -0.04 4.32 4.58 1xmdA1 THR 152 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 1xmdA1 PRO 153 HA -0.12 0.15 0.54 -0.51 4.44 4.50 1xmdA1 PRO 153 HB2 -0.14 0.02 -0.06 -0.04 2.28 2.05 1xmdA1 PRO 153 HB3 -0.78 -0.01 0.02 -0.04 2.02 1.21 1xmdA1 PRO 153 HG2 -0.12 0.06 0.05 -0.04 2.03 1.98 1xmdA1 PRO 153 HG3 -0.45 0.01 0.04 -0.04 2.03 1.59 1xmdA1 PRO 153 HD2 -0.14 0.05 0.27 -0.04 3.68 3.82 1xmdA1 PRO 153 HD3 -0.35 0.23 0.21 -0.04 3.65 3.70 1xmdA1 LEU 154 H -0.01 0.68 0.29 -0.55 8.37 8.79 1xmdA1 LEU 154 HA -0.06 0.29 0.87 -0.75 4.35 4.70 1xmdA1 LEU 154 HB2 0.04 -0.03 -0.08 -0.04 1.64 1.52 1xmdA1 LEU 154 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.46 1xmdA1 LEU 154 HG -0.06 0.00 -0.37 -0.04 1.64 1.17 1xmdA1 LEU 154 HD13 -0.09 -0.04 -0.23 -0.04 0.93 0.53 1xmdA1 LEU 154 HD23 -0.37 0.01 -0.29 -0.04 0.89 0.19 1xmdA1 ASP 155 H -0.01 0.76 0.27 -0.55 8.40 8.87 1xmdA1 ASP 155 HA 0.10 -0.02 0.42 -0.75 4.63 4.37 1xmdA1 ASP 155 HB2 0.06 0.30 0.15 -0.04 2.71 3.17 1xmdA1 ASP 155 HB3 0.03 0.01 0.20 -0.04 2.70 2.90 1xmdA1 MET 156 H 0.15 0.09 0.25 -0.55 8.47 8.42 1xmdA1 MET 156 HA 0.17 0.21 0.90 -0.75 4.52 5.05 1xmdA1 MET 156 HB2 0.04 -0.02 0.10 -0.04 2.15 2.23 1xmdA1 MET 156 HB3 -0.21 -0.03 0.13 -0.04 2.03 1.88 1xmdA1 MET 156 HG2 -0.02 0.22 -0.03 -0.04 2.63 2.77 1xmdA1 MET 156 HG3 -0.21 0.23 0.13 -0.04 2.56 2.67 1xmdA1 MET 156 HE3 -0.95 0.02 0.00 -0.04 2.10 1.14 1xmdA1 ASN 157 H 0.13 0.06 0.06 -0.55 8.53 8.23 1xmdA1 ASN 157 HA 0.18 0.11 0.36 -0.75 4.76 4.65 1xmdA1 ASN 157 HB2 -0.08 -0.03 0.17 -0.04 2.88 2.90 1xmdA1 ASN 157 HB3 -0.22 0.01 0.07 -0.04 2.79 2.62 1xmdA1 ASN 157 HD21 -0.44 0.06 -0.06 -0.04 7.03 6.55 1xmdA1 ASN 157 HD22 -0.52 0.02 -0.10 -0.04 7.74 7.09 1xmdA1 GLN 158 H 0.03 0.11 -0.26 -0.55 8.47 7.80 1xmdA1 GLN 158 HA 0.00 0.18 0.36 -0.75 4.36 4.16 1xmdA1 GLN 158 HB2 -0.12 0.00 -0.02 -0.04 2.15 1.98 1xmdA1 GLN 158 HB3 0.02 -0.00 0.04 -0.04 2.02 2.03 1xmdA1 GLN 158 HG2 0.06 0.17 0.09 -0.04 2.40 2.67 1xmdA1 GLN 158 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 1xmdA1 GLN 158 HE21 0.00 -0.02 0.04 -0.04 6.97 6.95 1xmdA1 GLN 158 HE22 0.00 0.10 -0.05 -0.04 7.69 7.70 1xmdA1 PHE 159 H 0.25 0.45 -0.41 -0.55 8.34 8.07 1xmdA1 PHE 159 HA 0.02 0.02 0.40 -0.75 4.62 4.30 1xmdA1 PHE 159 HB2 0.07 0.28 0.12 -0.04 3.15 3.57 1xmdA1 PHE 159 HB3 0.01 -0.02 0.02 -0.04 3.06 3.02 1xmdA1 PHE 159 HD2 -0.04 0.03 0.05 -0.04 7.28 7.28 1xmdA1 PHE 159 HE2 -0.15 0.01 -0.01 -0.04 7.38 7.19 1xmdA1 PHE 159 HZ 0.06 -0.00 -0.04 -0.04 7.32 7.30 1xmdA1 ARG 160 H 0.15 0.51 -0.29 -0.55 8.46 8.28 1xmdA1 ARG 160 HA -0.22 0.04 0.41 -0.75 4.34 3.82 1xmdA1 ARG 160 HB2 0.02 0.14 0.06 -0.04 1.90 2.07 1xmdA1 ARG 160 HB3 0.16 0.03 0.02 -0.04 1.80 1.96 1xmdA1 ARG 160 HG2 0.04 -0.03 -0.05 -0.04 1.67 1.58 1xmdA1 ARG 160 HG3 0.03 -0.05 0.02 -0.04 1.67 1.63 1xmdA1 ARG 160 HD2 -0.10 -0.03 0.04 -0.04 3.22 3.09 1xmdA1 ARG 160 HD3 -0.04 0.06 -0.02 -0.04 3.22 3.18 1xmdA1 MET 161 H -0.07 0.36 -0.48 -0.55 8.47 7.74 1xmdA1 MET 161 HA -0.15 0.17 0.56 -0.75 4.52 4.35 1xmdA1 MET 161 HB2 -0.56 0.07 -0.10 -0.04 2.15 1.52 1xmdA1 MET 161 HB3 -0.55 -0.06 -0.04 -0.04 2.03 1.34 1xmdA1 MET 161 HG2 -0.09 -0.06 -0.03 -0.04 2.63 2.40 1xmdA1 MET 161 HG3 -0.14 0.24 -0.08 -0.04 2.56 2.54 1xmdA1 MET 161 HE3 -0.07 -0.01 -0.11 -0.04 2.10 1.87 1xmdA1 LEU 162 H -0.16 0.23 -0.36 -0.55 8.37 7.53 1xmdA1 LEU 162 HA -0.13 0.04 0.37 -0.75 4.35 3.87 1xmdA1 LEU 162 HB2 -0.20 -0.09 0.02 -0.04 1.64 1.33 1xmdA1 LEU 162 HB3 -0.44 0.10 0.09 -0.04 1.64 1.35 1xmdA1 LEU 162 HG -1.84 0.05 -0.27 -0.04 1.64 -0.47 1xmdA1 LEU 162 HD13 -0.87 -0.02 -0.07 -0.04 0.93 -0.08 1xmdA1 LEU 162 HD23 -0.44 -0.02 -0.07 -0.04 0.89 0.32 1xmdA1 PHE 163 H -0.08 0.12 -0.12 -0.55 8.34 7.70 1xmdA1 PHE 163 HA 0.13 0.44 1.07 -0.75 4.62 5.51 1xmdA1 PHE 163 HB2 0.19 -0.04 0.04 -0.04 3.15 3.30 1xmdA1 PHE 163 HB3 0.06 -0.01 0.12 -0.04 3.06 3.19 1xmdA1 PHE 163 HD2 0.20 0.14 -0.02 -0.04 7.28 7.57 1xmdA1 PHE 163 HE2 0.17 -0.03 -0.13 -0.04 7.38 7.36 1xmdA1 PHE 163 HZ 0.21 0.01 -0.03 -0.04 7.32 7.47 1xmdA1 SER 164 H 0.22 0.44 0.25 -0.55 8.46 8.82 1xmdA1 SER 164 HA 0.11 0.32 0.03 -0.75 4.49 4.19 1xmdA1 SER 164 HB2 0.32 0.00 -0.23 -0.04 3.95 4.00 1xmdA1 SER 164 HB3 0.25 -0.10 0.10 -0.04 3.93 4.13 1xmdA1 THR 165 H 0.12 0.20 -0.18 -0.55 8.28 7.87 1xmdA1 THR 165 HA 0.06 0.28 1.14 -0.75 4.39 5.12 1xmdA1 THR 165 HB -0.07 0.13 -0.04 -0.04 4.32 4.29 1xmdA1 THR 165 HG23 -0.11 -0.05 -0.11 -0.04 1.22 0.91 1xmdA1 CYS 166 H 0.05 0.57 0.35 -0.55 8.50 8.92 1xmdA1 CYS 166 HA 0.13 0.10 0.87 -0.75 4.58 4.92 1xmdA1 CYS 166 HB2 0.16 0.21 -0.26 -0.04 2.97 3.05 1xmdA1 CYS 166 HB3 0.23 -0.09 -0.03 -0.04 2.97 3.04 1xmdA1 LYS 167 H 0.16 0.73 0.30 -0.55 8.42 9.06 1xmdA1 LYS 167 HA 0.07 0.17 0.88 -0.75 4.32 4.69 1xmdA1 LYS 167 HB2 0.07 -0.01 0.10 -0.04 1.87 1.99 1xmdA1 LYS 167 HB3 0.13 -0.07 0.11 -0.04 1.79 1.91 1xmdA1 LYS 167 HG2 0.08 0.01 -0.06 -0.04 1.46 1.45 1xmdA1 LYS 167 HG3 0.05 -0.03 -0.09 -0.04 1.46 1.35 1xmdA1 LYS 167 HD2 0.11 -0.03 -0.13 -0.04 1.69 1.59 1xmdA1 LYS 167 HD3 0.07 0.01 -0.11 -0.04 1.68 1.61 1xmdA1 LYS 167 HE2 0.04 -0.05 -0.10 -0.04 2.99 2.84 1xmdA1 LYS 167 HE3 0.05 0.06 -0.03 -0.04 2.99 3.03 1xmdA1 VAL 168 H 0.07 0.65 0.35 -0.55 8.24 8.76 1xmdA1 VAL 168 HA 0.12 0.16 0.83 -0.75 4.13 4.48 1xmdA1 VAL 168 HB 0.03 -0.06 0.06 -0.04 2.12 2.12 1xmdA1 VAL 168 HG13 -0.04 0.03 -0.11 -0.04 0.97 0.82 1xmdA1 VAL 168 HG23 0.12 0.01 -0.22 -0.04 0.95 0.82 1xmdA1 PRO 169 HA -0.01 0.04 0.50 -0.51 4.44 4.45 1xmdA1 PRO 169 HB2 -0.28 0.07 -0.05 -0.04 2.28 1.98 1xmdA1 PRO 169 HB3 -0.03 0.04 0.03 -0.04 2.02 2.01 1xmdA1 PRO 169 HG2 -0.74 0.00 -0.03 -0.04 2.03 1.22 1xmdA1 PRO 169 HG3 -2.54 0.03 -0.18 -0.04 2.03 -0.70 1xmdA1 PRO 169 HD2 -0.24 0.09 0.16 -0.04 3.68 3.65 1xmdA1 PRO 169 HD3 0.05 0.15 0.06 -0.04 3.65 3.87 1xmdA1 GLY 170 H -0.03 0.23 0.04 -0.55 8.43 8.12 1xmdA1 GLY 170 HA2 -0.06 0.15 0.80 -0.51 4.01 4.38 1xmdA1 GLY 170 HA3 -0.02 0.33 0.15 -0.51 4.01 3.96 1xmdA1 ILE 171 H -0.03 0.15 0.11 -0.55 8.25 7.93 1xmdA1 ILE 171 HA -0.02 0.07 0.40 -0.75 4.18 3.88 1xmdA1 ILE 171 HB -0.01 -0.03 0.10 -0.04 1.89 1.91 1xmdA1 ILE 171 HG12 -0.03 -0.01 0.06 -0.04 1.49 1.47 1xmdA1 ILE 171 HG13 -0.01 0.02 0.02 -0.04 1.21 1.19 1xmdA1 ILE 171 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 1xmdA1 ILE 171 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1xmdA1 THR 172 H -0.00 -0.06 -0.05 -0.55 8.28 7.62 1xmdA1 THR 172 HA 0.00 0.26 0.93 -0.75 4.39 4.82 1xmdA1 THR 172 HB 0.00 0.04 0.05 -0.04 4.32 4.37 1xmdA1 THR 172 HG23 -0.00 -0.02 -0.15 -0.04 1.22 1.01 1xmdA1 ARG 173 H 0.00 -0.10 -0.04 -0.55 8.46 7.77 1xmdA1 ARG 173 HA 0.01 0.37 0.67 -0.75 4.34 4.64 1xmdA1 ARG 173 HB2 0.02 0.05 -0.17 -0.04 1.90 1.75 1xmdA1 ARG 173 HB3 0.02 -0.12 -0.00 -0.04 1.80 1.65 1xmdA1 ARG 173 HG2 0.03 0.30 -0.28 -0.04 1.67 1.68 1xmdA1 ARG 173 HG3 0.03 -0.04 -0.15 -0.04 1.67 1.47 1xmdA1 ARG 173 HD2 0.03 -0.06 -0.07 -0.04 3.22 3.08 1xmdA1 ARG 173 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 1xmdA1 ASP 174 H 0.03 0.66 0.20 -0.55 8.40 8.74 1xmdA1 ASP 174 HA 0.01 0.06 0.55 -0.75 4.63 4.49 1xmdA1 ASP 174 HB2 0.05 -0.03 0.08 -0.04 2.71 2.77 1xmdA1 ASP 174 HB3 0.04 0.03 0.09 -0.04 2.70 2.83 1xmdA1 SER 175 H 0.02 0.56 0.33 -0.55 8.46 8.82 1xmdA1 SER 175 HA 0.02 0.14 0.77 -0.75 4.49 4.67 1xmdA1 SER 175 HB2 0.01 0.00 0.05 -0.04 3.95 3.97 1xmdA1 SER 175 HB3 0.01 0.05 -0.17 -0.04 3.93 3.78 1xmdA1 ILE 176 H 0.01 0.19 0.12 -0.55 8.25 8.02 1xmdA1 ILE 176 HA 0.01 0.21 0.97 -0.75 4.18 4.61 1xmdA1 ILE 176 HB -0.02 -0.03 0.06 -0.04 1.89 1.86 1xmdA1 ILE 176 HG12 0.01 -0.09 -0.27 -0.04 1.49 1.10 1xmdA1 ILE 176 HG13 -0.01 0.02 -0.17 -0.04 1.21 1.01 1xmdA1 ILE 176 HG23 -0.06 0.00 -0.30 -0.04 0.93 0.54 1xmdA1 ILE 176 HD13 -0.01 0.02 -0.15 -0.04 0.88 0.70 1xmdA1 MET 177 H -0.03 0.76 0.27 -0.55 8.47 8.92 1xmdA1 MET 177 HA -0.21 0.10 0.85 -0.75 4.52 4.50 1xmdA1 MET 177 HB2 -0.05 0.07 0.17 -0.04 2.15 2.29 1xmdA1 MET 177 HB3 -0.67 0.00 -0.04 -0.04 2.03 1.28 1xmdA1 MET 177 HG2 0.02 0.01 -0.18 -0.04 2.63 2.45 1xmdA1 MET 177 HG3 0.11 -0.03 -0.10 -0.04 2.56 2.50 1xmdA1 MET 177 HE3 0.04 -0.01 -0.06 -0.04 2.10 2.03 1xmdA1 ASN 178 H -0.25 0.19 0.08 -0.55 8.53 8.00 1xmdA1 ASN 178 HA -0.10 0.23 1.07 -0.75 4.76 5.21 1xmdA1 ASN 178 HB2 -0.07 -0.05 -0.07 -0.04 2.88 2.65 1xmdA1 ASN 178 HB3 -0.07 -0.04 0.16 -0.04 2.79 2.80 1xmdA1 ASN 178 HD21 0.16 0.31 0.02 -0.04 7.03 7.48 1xmdA1 ASN 178 HD22 0.05 0.05 0.08 -0.04 7.74 7.88 1xmdA1 TYR 179 H 0.07 0.85 0.34 -0.55 8.29 9.00 1xmdA1 TYR 179 HA 0.04 0.06 0.71 -0.75 4.56 4.61 1xmdA1 TYR 179 HB2 0.05 0.17 0.16 -0.04 3.06 3.41 1xmdA1 TYR 179 HB3 0.03 -0.10 0.16 -0.04 2.98 3.03 1xmdA1 TYR 179 HD2 0.03 0.15 -0.11 -0.04 7.15 7.19 1xmdA1 TYR 179 HE2 0.04 -0.02 -0.20 -0.04 6.85 6.62 1xmdA1 PHE 180 H 0.28 0.13 -0.03 -0.55 8.34 8.16 1xmdA1 PHE 180 HA 0.16 -0.01 0.42 -0.75 4.62 4.44 1xmdA1 PHE 180 HB2 0.20 0.25 0.08 -0.04 3.15 3.64 1xmdA1 PHE 180 HB3 0.10 0.07 0.11 -0.04 3.06 3.29 1xmdA1 PHE 180 HD2 0.23 -0.01 -0.10 -0.04 7.28 7.35 1xmdA1 PHE 180 HE2 0.18 -0.07 -0.12 -0.04 7.38 7.34 1xmdA1 PHE 180 HZ 0.16 -0.04 -0.40 -0.04 7.32 6.99 1xmdA1 LYS 181 H -0.93 0.24 0.19 -0.55 8.42 7.36 1xmdA1 LYS 181 HA -0.41 0.04 0.59 -0.75 4.32 3.78 1xmdA1 LYS 181 HB2 -0.19 0.06 -0.31 -0.04 1.87 1.39 1xmdA1 LYS 181 HB3 -0.17 -0.06 -0.18 -0.04 1.79 1.34 1xmdA1 LYS 181 HG2 -0.09 -0.04 -0.04 -0.04 1.46 1.26 1xmdA1 LYS 181 HG3 -0.05 0.21 -0.43 -0.04 1.46 1.14 1xmdA1 LYS 181 HD2 -0.01 0.24 -0.13 -0.04 1.69 1.75 1xmdA1 LYS 181 HD3 -0.03 -0.08 -0.29 -0.04 1.68 1.23 1xmdA1 LYS 181 HE2 0.02 -0.10 -0.03 -0.04 2.99 2.85 1xmdA1 LYS 181 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1xmdA1 THR 182 H -0.26 0.06 0.12 -0.55 8.28 7.64 1xmdA1 THR 182 HA -0.17 0.17 0.74 -0.75 4.39 4.38 1xmdA1 THR 182 HB 0.04 0.11 0.22 -0.04 4.32 4.64 1xmdA1 THR 182 HG23 0.18 0.02 0.01 -0.04 1.22 1.39 1xmdA1 GLU 183 H -0.07 0.73 0.35 -0.55 8.60 9.07 1xmdA1 GLU 183 HA -0.06 0.17 0.44 -0.75 4.29 4.08 1xmdA1 GLU 183 HB2 -0.05 -0.03 0.15 -0.04 2.09 2.12 1xmdA1 GLU 183 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 1xmdA1 GLU 183 HG2 -0.11 -0.00 0.03 -0.04 2.34 2.21 1xmdA1 GLU 183 HG3 -0.12 0.20 -0.13 -0.04 2.34 2.26 1xmdA1 SER 184 H -0.03 0.08 -0.13 -0.55 8.46 7.84 1xmdA1 SER 184 HA -0.02 0.10 0.40 -0.75 4.49 4.22 1xmdA1 SER 184 HB2 -0.00 -0.04 -0.00 -0.04 3.95 3.86 1xmdA1 SER 184 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 1xmdA1 GLU 185 H -0.06 0.23 -0.55 -0.55 8.60 7.67 1xmdA1 GLU 185 HA -0.03 0.12 0.75 -0.75 4.29 4.38 1xmdA1 GLU 185 HB2 -0.11 0.05 0.09 -0.04 2.09 2.09 1xmdA1 GLU 185 HB3 -0.06 0.03 0.03 -0.04 1.99 1.95 1xmdA1 GLU 185 HG2 -0.04 0.04 -0.05 -0.04 2.34 2.25 1xmdA1 GLU 185 HG3 -0.05 -0.12 -0.07 -0.04 2.34 2.05 1xmdA1 GLY 186 H -0.05 0.51 0.02 -0.55 8.43 8.36 1xmdA1 GLY 186 HA2 0.01 -0.01 0.22 -0.51 4.01 3.73 1xmdA1 GLY 186 HA3 0.01 0.08 0.61 -0.51 4.01 4.20 1xmdA1 HIS 187 H 0.12 0.09 0.12 -0.55 8.41 8.19 1xmdA1 HIS 187 HA 0.01 0.10 0.63 -0.75 4.63 4.62 1xmdA1 HIS 187 HB2 0.01 -0.04 0.06 -0.04 3.26 3.25 1xmdA1 HIS 187 HB3 0.01 -0.01 0.06 -0.04 3.20 3.23 1xmdA1 HIS 187 HD2 0.02 -0.01 -0.22 -0.04 6.97 6.71 1xmdA1 HIS 187 HE1 0.06 -0.06 -0.03 -0.04 7.75 7.68 1xmdA1 CYS 188 H -0.49 0.16 0.16 -0.55 8.50 7.77 1xmdA1 CYS 188 HA -0.12 0.32 0.89 -0.75 4.58 4.91 1xmdA1 CYS 188 HB2 -0.11 0.07 0.02 -0.04 2.97 2.91 1xmdA1 CYS 188 HB3 0.11 -0.09 0.10 -0.04 2.97 3.05 1xmdA1 PRO 189 HA -0.01 -0.08 0.41 -0.51 4.44 4.25 1xmdA1 PRO 189 HB2 -0.22 0.15 0.10 -0.04 2.28 2.28 1xmdA1 PRO 189 HB3 -0.04 -0.08 0.07 -0.04 2.02 1.93 1xmdA1 PRO 189 HG2 -0.08 0.13 0.12 -0.04 2.03 2.17 1xmdA1 PRO 189 HG3 -0.03 -0.05 0.07 -0.04 2.03 1.97 1xmdA1 PRO 189 HD2 0.02 0.13 0.13 -0.04 3.68 3.92 1xmdA1 PRO 189 HD3 -0.01 0.23 0.19 -0.04 3.65 4.03 1xmdA1 THR 190 H 0.06 0.06 0.18 -0.55 8.28 8.03 1xmdA1 THR 190 HA -0.41 0.31 1.00 -0.75 4.39 4.54 1xmdA1 THR 190 HB 0.05 -0.11 0.23 -0.04 4.32 4.45 1xmdA1 THR 190 HG23 0.18 0.06 -0.06 -0.04 1.22 1.36 1xmdA1 HIS 191 H -0.34 0.20 0.02 -0.55 8.41 7.75 1xmdA1 HIS 191 HA -0.27 0.21 1.19 -0.75 4.63 5.00 1xmdA1 HIS 191 HB2 -0.20 0.08 -0.09 -0.04 3.26 3.01 1xmdA1 HIS 191 HB3 -0.12 -0.10 -0.14 -0.04 3.20 2.79 1xmdA1 HIS 191 HD2 -0.19 0.06 -0.31 -0.04 6.97 6.48 1xmdA1 HIS 191 HE1 -0.15 0.04 -0.13 -0.04 7.75 7.46 1xmdA1 ILE 192 H -0.51 0.48 0.35 -0.55 8.25 8.01 1xmdA1 ILE 192 HA -0.56 0.10 1.08 -0.75 4.18 4.05 1xmdA1 ILE 192 HB -0.79 0.14 0.13 -0.04 1.89 1.33 1xmdA1 ILE 192 HG12 -1.14 0.04 0.04 -0.04 1.49 0.39 1xmdA1 ILE 192 HG13 -0.87 -0.05 -0.33 -0.04 1.21 -0.08 1xmdA1 ILE 192 HG23 -0.74 -0.02 -0.10 -0.04 0.93 0.04 1xmdA1 ILE 192 HD13 -0.47 0.00 -0.12 -0.04 0.88 0.25 1xmdA1 ALA 193 H -0.32 0.52 0.39 -0.55 8.40 8.45 1xmdA1 ALA 193 HA -0.08 0.25 1.20 -0.75 4.34 4.96 1xmdA1 ALA 193 HB3 -0.13 0.01 0.06 -0.04 1.41 1.31 1xmdA1 VAL 194 H 0.11 0.85 0.39 -0.55 8.24 9.05 1xmdA1 VAL 194 HA 0.15 0.37 1.20 -0.75 4.13 5.10 1xmdA1 VAL 194 HB 0.28 -0.09 0.01 -0.04 2.12 2.28 1xmdA1 VAL 194 HG13 0.22 0.01 -0.19 -0.04 0.97 0.97 1xmdA1 VAL 194 HG23 0.27 -0.01 -0.22 -0.04 0.95 0.95 1xmdA1 LEU 195 H 0.09 0.68 0.43 -0.55 8.37 9.02 1xmdA1 LEU 195 HA 0.17 0.32 1.19 -0.75 4.35 5.26 1xmdA1 LEU 195 HB2 0.05 0.09 0.20 -0.04 1.64 1.94 1xmdA1 LEU 195 HB3 0.09 -0.06 0.08 -0.04 1.64 1.71 1xmdA1 LEU 195 HG 0.08 0.01 -0.20 -0.04 1.64 1.48 1xmdA1 LEU 195 HD13 0.19 0.05 -0.46 -0.04 0.93 0.67 1xmdA1 LEU 195 HD23 0.09 0.01 -0.21 -0.04 0.89 0.74 1xmdA1 CYS 196 H 0.20 0.64 0.24 -0.55 8.50 9.04 1xmdA1 CYS 196 HA 0.06 0.15 0.76 -0.75 4.58 4.79 1xmdA1 CYS 196 HB2 0.08 0.03 -0.27 -0.04 2.97 2.77 1xmdA1 CYS 196 HB3 0.15 0.01 -0.11 -0.04 2.97 2.98 1xmdA1 ARG 197 H 0.03 0.22 0.13 -0.55 8.46 8.28 1xmdA1 ARG 197 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1xmdA1 ARG 197 HB2 0.05 0.10 -0.12 -0.04 1.90 1.89 1xmdA1 ARG 197 HB3 0.01 0.08 0.15 -0.04 1.80 2.00 1xmdA1 ARG 197 HG2 -0.02 -0.12 -0.11 -0.04 1.67 1.38 1xmdA1 ARG 197 HG3 -0.05 0.08 -0.30 -0.04 1.67 1.35 1xmdA1 ARG 197 HD2 -0.01 -0.14 0.04 -0.04 3.22 3.07 1xmdA1 ARG 197 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 1xmdA1 GLY 198 H 0.03 0.08 -0.21 -0.55 8.43 7.78 1xmdA1 GLY 198 HA2 0.01 0.23 0.29 -0.51 4.01 4.03 1xmdA1 GLY 198 HA3 0.01 0.06 0.36 -0.51 4.01 3.94 1xmdA1 ARG 199 H 0.09 0.26 -0.44 -0.55 8.46 7.82 1xmdA1 ARG 199 HA 0.03 0.05 0.95 -0.75 4.34 4.62 1xmdA1 ARG 199 HB2 0.23 0.22 0.07 -0.04 1.90 2.37 1xmdA1 ARG 199 HB3 -0.12 -0.06 0.12 -0.04 1.80 1.70 1xmdA1 ARG 199 HG2 0.02 -0.09 0.06 -0.04 1.67 1.62 1xmdA1 ARG 199 HG3 0.05 -0.00 -0.35 -0.04 1.67 1.33 1xmdA1 ARG 199 HD2 0.06 0.12 0.01 -0.04 3.22 3.36 1xmdA1 ARG 199 HD3 0.14 0.04 0.00 -0.04 3.22 3.36 1xmdA1 ALA 200 H -0.15 0.24 0.27 -0.55 8.40 8.21 1xmdA1 ALA 200 HA 0.12 0.35 1.20 -0.75 4.34 5.26 1xmdA1 ALA 200 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 1xmdA1 PHE 201 H 0.26 0.81 0.47 -0.55 8.34 9.32 1xmdA1 PHE 201 HA 0.06 0.21 1.00 -0.75 4.62 5.13 1xmdA1 PHE 201 HB2 0.14 -0.04 -0.03 -0.04 3.15 3.19 1xmdA1 PHE 201 HB3 0.15 0.01 -0.09 -0.04 3.06 3.09 1xmdA1 PHE 201 HD2 0.10 0.07 -0.34 -0.04 7.28 7.07 1xmdA1 PHE 201 HE2 0.04 0.03 -0.13 -0.04 7.38 7.28 1xmdA1 PHE 201 HZ -0.00 0.04 -0.09 -0.04 7.32 7.22 1xmdA1 VAL 202 H 0.22 0.55 0.34 -0.55 8.24 8.80 1xmdA1 VAL 202 HA 0.02 0.23 0.94 -0.75 4.13 4.57 1xmdA1 VAL 202 HB 0.00 0.01 0.05 -0.04 2.12 2.15 1xmdA1 VAL 202 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 1xmdA1 VAL 202 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.77 1xmdA1 PHE 203 H -0.27 0.51 0.33 -0.55 8.34 8.36 1xmdA1 PHE 203 HA -0.01 0.05 0.49 -0.75 4.62 4.39 1xmdA1 PHE 203 HB2 -0.03 0.11 0.05 -0.04 3.15 3.23 1xmdA1 PHE 203 HB3 -0.01 0.04 -0.00 -0.04 3.06 3.04 1xmdA1 PHE 203 HD2 -0.01 0.13 -0.34 -0.04 7.28 7.02 1xmdA1 PHE 203 HE2 -0.03 0.00 -0.15 -0.04 7.38 7.16 1xmdA1 PHE 203 HZ -0.08 -0.00 -0.10 -0.04 7.32 7.10 1xmdA1 ASP 204 H 0.15 0.15 0.15 -0.55 8.40 8.30 1xmdA1 ASP 204 HA 0.02 0.10 0.65 -0.75 4.63 4.65 1xmdA1 ASP 204 HB2 0.06 -0.04 0.14 -0.04 2.71 2.83 1xmdA1 ASP 204 HB3 0.10 0.10 0.14 -0.04 2.70 3.00 1xmdA1 VAL 205 H -0.04 0.73 0.46 -0.55 8.24 8.84 1xmdA1 VAL 205 HA 0.13 0.15 0.76 -0.75 4.13 4.42 1xmdA1 VAL 205 HB 0.04 -0.04 0.14 -0.04 2.12 2.22 1xmdA1 VAL 205 HG13 -0.24 -0.00 -0.03 -0.04 0.97 0.66 1xmdA1 VAL 205 HG23 -0.13 0.11 -0.02 -0.04 0.95 0.87 1xmdA1 LEU 206 H 0.10 0.06 -0.02 -0.55 8.37 7.96 1xmdA1 LEU 206 HA 0.17 0.29 0.93 -0.75 4.35 4.99 1xmdA1 LEU 206 HB2 0.14 -0.05 0.02 -0.04 1.64 1.70 1xmdA1 LEU 206 HB3 0.13 -0.06 -0.14 -0.04 1.64 1.53 1xmdA1 LEU 206 HG 0.23 -0.04 -0.13 -0.04 1.64 1.65 1xmdA1 LEU 206 HD13 0.24 0.01 -0.06 -0.04 0.93 1.08 1xmdA1 LEU 206 HD23 0.22 0.04 -0.29 -0.04 0.89 0.81 1xmdA1 HIS 207 H 0.16 0.90 0.16 -0.55 8.41 9.08 1xmdA1 HIS 207 HA 0.05 0.05 0.62 -0.75 4.63 4.60 1xmdA1 HIS 207 HB2 0.05 0.11 -0.26 -0.04 3.26 3.12 1xmdA1 HIS 207 HB3 0.05 0.00 -0.06 -0.04 3.20 3.14 1xmdA1 HIS 207 HD2 0.02 0.03 0.09 -0.04 6.97 7.07 1xmdA1 HIS 207 HE1 0.00 -0.07 -0.11 -0.04 7.75 7.54 1xmdA1 GLU 208 H -0.22 0.18 0.10 -0.55 8.60 8.12 1xmdA1 GLU 208 HA -0.14 0.04 0.33 -0.75 4.29 3.77 1xmdA1 GLU 208 HB2 -0.19 0.17 -0.08 -0.04 2.09 1.94 1xmdA1 GLU 208 HB3 -0.12 0.02 0.23 -0.04 1.99 2.07 1xmdA1 GLU 208 HG2 -0.27 0.02 0.05 -0.04 2.34 2.09 1xmdA1 GLU 208 HG3 -1.06 -0.04 -0.12 -0.04 2.34 1.08 1xmdA1 GLY 209 H 0.01 0.03 -0.30 -0.55 8.43 7.62 1xmdA1 GLY 209 HA2 0.03 -0.00 0.27 -0.51 4.01 3.81 1xmdA1 GLY 209 HA3 0.01 0.15 0.54 -0.51 4.01 4.21 1xmdA1 CYS 210 H 0.05 0.45 -0.47 -0.55 8.50 7.99 1xmdA1 CYS 210 HA 0.08 0.22 0.97 -0.75 4.58 5.11 1xmdA1 CYS 210 HB2 0.13 -0.03 0.11 -0.04 2.97 3.13 1xmdA1 CYS 210 HB3 0.08 -0.00 -0.05 -0.04 2.97 2.96 1xmdA1 LEU 211 H 0.15 0.12 0.14 -0.55 8.37 8.24 1xmdA1 LEU 211 HA 0.19 0.21 0.68 -0.75 4.35 4.68 1xmdA1 LEU 211 HB2 0.12 -0.03 0.08 -0.04 1.64 1.77 1xmdA1 LEU 211 HB3 0.18 -0.06 0.10 -0.04 1.64 1.82 1xmdA1 LEU 211 HG 0.27 0.22 -0.08 -0.04 1.64 2.00 1xmdA1 LEU 211 HD13 0.21 0.08 0.03 -0.04 0.93 1.20 1xmdA1 LEU 211 HD23 -0.28 -0.02 -0.10 -0.04 0.89 0.45 1xmdA1 ILE 212 H 0.19 0.59 0.26 -0.55 8.25 8.75 1xmdA1 ILE 212 HA 0.12 -0.02 0.41 -0.75 4.18 3.93 1xmdA1 ILE 212 HB 0.00 -0.08 -0.03 -0.04 1.89 1.74 1xmdA1 ILE 212 HG12 0.16 0.23 0.15 -0.04 1.49 1.99 1xmdA1 ILE 212 HG13 0.14 -0.04 -0.10 -0.04 1.21 1.17 1xmdA1 ILE 212 HG23 0.07 0.01 -0.19 -0.04 0.93 0.79 1xmdA1 ILE 212 HD13 0.13 0.01 -0.11 -0.04 0.88 0.87 1xmdA1 THR 213 H -0.10 0.02 0.16 -0.55 8.28 7.81 1xmdA1 THR 213 HA -0.90 0.23 0.56 -0.75 4.39 3.52 1xmdA1 THR 213 HB -1.35 0.06 0.16 -0.04 4.32 3.14 1xmdA1 THR 213 HG23 -0.15 0.01 0.05 -0.04 1.22 1.08 1xmdA1 PRO 214 HA -0.37 0.13 0.36 -0.51 4.44 4.05 1xmdA1 PRO 214 HB2 -1.20 0.06 0.05 -0.04 2.28 1.15 1xmdA1 PRO 214 HB3 -0.45 0.02 -0.11 -0.04 2.02 1.45 1xmdA1 PRO 214 HG2 -1.40 0.02 0.06 -0.04 2.03 0.67 1xmdA1 PRO 214 HG3 -0.95 0.07 0.06 -0.04 2.03 1.18 1xmdA1 PRO 214 HD2 -3.48 0.11 0.19 -0.04 3.68 0.46 1xmdA1 PRO 214 HD3 -2.90 0.16 0.21 -0.04 3.65 1.08 1xmdA1 PRO 215 HA -0.19 0.06 0.39 -0.51 4.44 4.19 1xmdA1 PRO 215 HB2 -0.16 0.08 -0.13 -0.04 2.28 2.03 1xmdA1 PRO 215 HB3 -0.08 0.09 -0.02 -0.04 2.02 1.98 1xmdA1 PRO 215 HG2 0.02 0.33 0.09 -0.04 2.03 2.43 1xmdA1 PRO 215 HG3 -0.15 0.02 0.03 -0.04 2.03 1.89 1xmdA1 PRO 215 HD2 -0.85 0.01 -0.08 -0.04 3.68 2.72 1xmdA1 PRO 215 HD3 -1.90 0.09 0.10 -0.04 3.65 1.89 1xmdA1 GLU 216 H -0.26 0.18 -0.37 -0.55 8.60 7.60 1xmdA1 GLU 216 HA -0.14 0.07 0.47 -0.75 4.29 3.94 1xmdA1 GLU 216 HB2 -0.12 0.13 0.03 -0.04 2.09 2.09 1xmdA1 GLU 216 HB3 -0.12 0.03 0.02 -0.04 1.99 1.88 1xmdA1 GLU 216 HG2 -0.10 -0.03 0.07 -0.04 2.34 2.24 1xmdA1 GLU 216 HG3 -0.15 0.03 0.07 -0.04 2.34 2.25 1xmdA1 LEU 217 H -0.18 0.49 -0.14 -0.55 8.37 7.98 1xmdA1 LEU 217 HA -0.11 0.04 0.44 -0.75 4.35 3.97 1xmdA1 LEU 217 HB2 -0.10 0.08 0.15 -0.04 1.64 1.72 1xmdA1 LEU 217 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.54 1xmdA1 LEU 217 HG 0.03 0.05 -0.22 -0.04 1.64 1.46 1xmdA1 LEU 217 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.85 1xmdA1 LEU 217 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 1xmdA1 LEU 218 H -0.15 0.65 -0.16 -0.55 8.37 8.16 1xmdA1 LEU 218 HA -0.07 0.02 0.39 -0.75 4.35 3.94 1xmdA1 LEU 218 HB2 -0.09 0.01 0.05 -0.04 1.64 1.57 1xmdA1 LEU 218 HB3 -0.10 0.18 0.10 -0.04 1.64 1.78 1xmdA1 LEU 218 HG -0.05 -0.00 -0.21 -0.04 1.64 1.34 1xmdA1 LEU 218 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1xmdA1 LEU 218 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1xmdA1 ARG 219 H -0.13 0.31 -0.48 -0.55 8.46 7.61 1xmdA1 ARG 219 HA -0.06 0.02 0.43 -0.75 4.34 3.97 1xmdA1 ARG 219 HB2 -0.11 0.08 0.15 -0.04 1.90 1.98 1xmdA1 ARG 219 HB3 -0.16 0.11 0.11 -0.04 1.80 1.82 1xmdA1 ARG 219 HG2 -0.08 -0.07 -0.02 -0.04 1.67 1.46 1xmdA1 ARG 219 HG3 -0.07 -0.03 0.03 -0.04 1.67 1.56 1xmdA1 ARG 219 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.03 1xmdA1 ARG 219 HD3 -0.11 0.03 0.02 -0.04 3.22 3.11 1xmdA1 GLN 220 H -0.23 0.39 -0.11 -0.55 8.47 7.97 1xmdA1 GLN 220 HA -0.27 0.02 0.38 -0.75 4.36 3.74 1xmdA1 GLN 220 HB2 -0.56 0.08 0.11 -0.04 2.15 1.75 1xmdA1 GLN 220 HB3 -1.07 -0.05 0.01 -0.04 2.02 0.87 1xmdA1 GLN 220 HG2 -0.39 0.27 0.17 -0.04 2.40 2.41 1xmdA1 GLN 220 HG3 -0.95 -0.01 -0.00 -0.04 2.39 1.38 1xmdA1 GLN 220 HE21 -0.31 0.40 0.08 -0.04 6.97 7.10 1xmdA1 GLN 220 HE22 -0.65 -0.07 -0.04 -0.04 7.69 6.89 1xmdA1 LEU 221 H -0.10 0.56 -0.16 -0.55 8.37 8.12 1xmdA1 LEU 221 HA 0.03 0.02 0.33 -0.75 4.35 3.97 1xmdA1 LEU 221 HB2 -0.00 0.07 0.07 -0.04 1.64 1.73 1xmdA1 LEU 221 HB3 0.06 -0.07 -0.07 -0.04 1.64 1.53 1xmdA1 LEU 221 HG 0.02 0.15 -0.02 -0.04 1.64 1.75 1xmdA1 LEU 221 HD13 0.05 0.01 -0.19 -0.04 0.93 0.77 1xmdA1 LEU 221 HD23 0.23 -0.01 -0.11 -0.04 0.89 0.95 1xmdA1 THR 222 H -0.02 0.59 -0.19 -0.55 8.28 8.11 1xmdA1 THR 222 HA 0.02 -0.06 0.39 -0.75 4.39 3.98 1xmdA1 THR 222 HB -0.01 0.13 0.15 -0.04 4.32 4.56 1xmdA1 THR 222 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 1xmdA1 TYR 223 H 0.07 0.66 -0.20 -0.55 8.29 8.26 1xmdA1 TYR 223 HA -0.07 -0.04 0.38 -0.75 4.56 4.08 1xmdA1 TYR 223 HB2 -0.11 0.02 0.12 -0.04 3.06 3.05 1xmdA1 TYR 223 HB3 -0.16 0.22 0.24 -0.04 2.98 3.24 1xmdA1 TYR 223 HD2 -0.13 -0.00 -0.01 -0.04 7.15 6.97 1xmdA1 TYR 223 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.79 1xmdA1 ILE 224 H -0.01 0.56 -0.06 -0.55 8.25 8.19 1xmdA1 ILE 224 HA -0.60 -0.01 0.29 -0.75 4.18 3.11 1xmdA1 ILE 224 HB -0.12 0.08 0.07 -0.04 1.89 1.87 1xmdA1 ILE 224 HG12 -0.64 -0.04 -0.05 -0.04 1.49 0.71 1xmdA1 ILE 224 HG13 -0.04 0.20 0.08 -0.04 1.21 1.42 1xmdA1 ILE 224 HG23 -0.63 -0.02 -0.23 -0.04 0.93 0.01 1xmdA1 ILE 224 HD13 0.04 -0.03 -0.15 -0.04 0.88 0.70 1xmdA1 HIS 225 H 0.01 0.68 -0.16 -0.55 8.41 8.40 1xmdA1 HIS 225 HA -0.08 -0.02 0.33 -0.75 4.63 4.10 1xmdA1 HIS 225 HB2 -0.04 0.04 0.05 -0.04 3.26 3.27 1xmdA1 HIS 225 HB3 -0.05 0.03 0.13 -0.04 3.20 3.27 1xmdA1 HIS 225 HD2 -0.04 0.01 -0.14 -0.04 6.97 6.76 1xmdA1 HIS 225 HE1 -0.02 0.00 -0.05 -0.04 7.75 7.63 1xmdA1 LYS 226 H -0.02 0.69 0.00 -0.55 8.42 8.54 1xmdA1 LYS 226 HA -0.10 -0.03 0.43 -0.75 4.32 3.86 1xmdA1 LYS 226 HB2 -0.08 0.14 0.15 -0.04 1.87 2.04 1xmdA1 LYS 226 HB3 -0.06 -0.06 0.00 -0.04 1.79 1.63 1xmdA1 LYS 226 HG2 0.04 -0.07 0.05 -0.04 1.46 1.43 1xmdA1 LYS 226 HG3 0.03 0.12 0.09 -0.04 1.46 1.66 1xmdA1 LYS 226 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.64 1xmdA1 LYS 226 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1xmdA1 LYS 226 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 1xmdA1 LYS 226 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1xmdA1 LYS 227 H -0.26 0.56 -0.14 -0.55 8.42 8.03 1xmdA1 LYS 227 HA -0.15 -0.03 0.35 -0.75 4.32 3.74 1xmdA1 LYS 227 HB2 -0.47 -0.01 0.08 -0.04 1.87 1.43 1xmdA1 LYS 227 HB3 -0.36 0.13 0.11 -0.04 1.79 1.64 1xmdA1 LYS 227 HG2 -0.05 0.04 -0.34 -0.04 1.46 1.07 1xmdA1 LYS 227 HG3 -0.11 -0.06 -0.02 -0.04 1.46 1.23 1xmdA1 LYS 227 HD2 -0.07 0.02 -0.07 -0.04 1.69 1.53 1xmdA1 LYS 227 HD3 0.11 -0.05 -0.07 -0.04 1.68 1.64 1xmdA1 LYS 227 HE2 -0.76 0.05 -0.05 -0.04 2.99 2.18 1xmdA1 LYS 227 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1xmdA1 CYS 228 H -0.17 0.46 -0.17 -0.55 8.50 8.07 1xmdA1 CYS 228 HA -0.03 0.09 0.48 -0.75 4.58 4.36 1xmdA1 CYS 228 HB2 -0.09 0.01 -0.06 -0.04 2.97 2.79 1xmdA1 CYS 228 HB3 0.01 -0.02 -0.04 -0.04 2.97 2.87 1xmdA1 SER 229 H -0.21 0.43 -0.21 -0.55 8.46 7.93 1xmdA1 SER 229 HA -0.17 -0.03 0.39 -0.75 4.49 3.92 1xmdA1 SER 229 HB2 -0.15 -0.11 0.02 -0.04 3.95 3.68 1xmdA1 SER 229 HB3 -0.42 0.07 0.11 -0.04 3.93 3.65 1xmdA1 ASN 230 H -0.08 0.29 -0.15 -0.55 8.53 8.05 1xmdA1 ASN 230 HA -0.04 0.12 0.72 -0.75 4.76 4.81 1xmdA1 ASN 230 HB2 -0.03 -0.05 0.19 -0.04 2.88 2.95 1xmdA1 ASN 230 HB3 -0.03 -0.06 0.06 -0.04 2.79 2.71 1xmdA1 ASN 230 HD21 -0.04 -0.00 -0.00 -0.04 7.03 6.95 1xmdA1 ASN 230 HD22 -0.03 -0.08 0.02 -0.04 7.74 7.61 1xmdA1 GLU 231 H -0.04 0.45 -0.60 -0.55 8.60 7.87 1xmdA1 GLU 231 HA -0.01 0.11 0.91 -0.75 4.29 4.54 1xmdA1 GLU 231 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 1xmdA1 GLU 231 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 1xmdA1 GLU 231 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.22 1xmdA1 GLU 231 HG3 -0.03 -0.05 -0.29 -0.04 2.34 1.93 1xmdA1 PRO 232 HA -0.00 -0.02 0.46 -0.51 4.44 4.36 1xmdA1 PRO 232 HB2 0.00 0.10 0.03 -0.04 2.28 2.37 1xmdA1 PRO 232 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.05 1xmdA1 PRO 232 HG2 0.01 0.06 0.03 -0.04 2.03 2.08 1xmdA1 PRO 232 HG3 0.00 -0.02 0.07 -0.04 2.03 2.03 1xmdA1 PRO 232 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1xmdA1 PRO 232 HD3 -0.00 0.10 0.18 -0.04 3.65 3.88 1xmdA1 VAL 233 H 0.00 -0.02 0.17 -0.55 8.24 7.84 1xmdA1 VAL 233 HA 0.01 0.14 0.41 -0.75 4.13 3.94 1xmdA1 VAL 233 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 1xmdA1 VAL 233 HG13 0.00 0.01 -0.25 -0.04 0.97 0.70 1xmdA1 VAL 233 HG23 -0.00 -0.03 0.06 -0.04 0.95 0.94 1xmdA1 GLY 234 H 0.03 0.55 0.27 -0.55 8.43 8.74 1xmdA1 GLY 234 HA2 0.02 0.09 0.50 -0.51 4.01 4.11 1xmdA1 GLY 234 HA3 0.03 0.06 0.37 -0.51 4.01 3.96 1xmdA1 PRO 235 HA 0.01 0.09 0.41 -0.51 4.44 4.44 1xmdA1 PRO 235 HB2 0.02 -0.05 -0.01 -0.04 2.28 2.19 1xmdA1 PRO 235 HB3 0.04 0.03 0.11 -0.04 2.02 2.15 1xmdA1 PRO 235 HG2 0.05 -0.09 0.15 -0.04 2.03 2.10 1xmdA1 PRO 235 HG3 0.09 0.06 0.14 -0.04 2.03 2.27 1xmdA1 PRO 235 HD2 0.04 0.15 0.35 -0.04 3.68 4.17 1xmdA1 PRO 235 HD3 0.03 0.13 0.23 -0.04 3.65 4.01 1xmdA1 SER 236 H 0.00 0.52 -0.18 -0.55 8.46 8.25 1xmdA1 SER 236 HA -0.02 0.08 0.33 -0.75 4.49 4.13 1xmdA1 SER 236 HB2 -0.05 0.18 0.08 -0.04 3.95 4.12 1xmdA1 SER 236 HB3 -0.06 -0.16 0.18 -0.04 3.93 3.85 1xmdA1 ILE 237 H -0.08 0.14 -0.10 -0.55 8.25 7.66 1xmdA1 ILE 237 HA -0.16 0.09 0.28 -0.75 4.18 3.64 1xmdA1 ILE 237 HB -0.43 0.01 0.00 -0.04 1.89 1.43 1xmdA1 ILE 237 HG12 -0.14 -0.04 -0.05 -0.04 1.49 1.22 1xmdA1 ILE 237 HG13 -0.65 0.01 -0.03 -0.04 1.21 0.49 1xmdA1 ILE 237 HG23 -0.39 0.01 -0.13 -0.04 0.93 0.37 1xmdA1 ILE 237 HD13 -0.07 0.02 -0.09 -0.04 0.88 0.69 1xmdA1 ALA 238 H -0.02 0.09 -0.36 -0.55 8.40 7.56 1xmdA1 ALA 238 HA -0.41 0.02 0.30 -0.75 4.34 3.49 1xmdA1 ALA 238 HB3 0.15 0.10 -0.18 -0.04 1.41 1.44 1xmdA1 ALA 239 H -0.19 0.29 -0.42 -0.55 8.40 7.53 1xmdA1 ALA 239 HA -0.30 0.12 0.21 -0.75 4.34 3.61 1xmdA1 ALA 239 HB3 -0.16 -0.00 -0.08 -0.04 1.41 1.12 1xmdA1 LEU 240 H -0.49 0.46 -0.49 -0.55 8.37 7.30 1xmdA1 LEU 240 HA -0.40 0.01 0.39 -0.75 4.35 3.60 1xmdA1 LEU 240 HB2 -0.98 0.17 0.04 -0.04 1.64 0.83 1xmdA1 LEU 240 HB3 -0.60 -0.06 -0.01 -0.04 1.64 0.93 1xmdA1 LEU 240 HG -0.22 0.05 0.01 -0.04 1.64 1.44 1xmdA1 LEU 240 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 1xmdA1 LEU 240 HD23 -0.07 -0.03 -0.19 -0.04 0.89 0.56 1xmdA1 THR 241 H -1.09 0.59 -0.20 -0.55 8.28 7.03 1xmdA1 THR 241 HA -1.91 0.05 0.34 -0.75 4.39 2.13 1xmdA1 THR 241 HB -0.74 -0.13 0.08 -0.04 4.32 3.49 1xmdA1 THR 241 HG23 -1.93 0.01 0.06 -0.04 1.22 -0.68 1xmdA1 SER 242 H -0.51 0.38 -0.62 -0.55 8.46 7.16 1xmdA1 SER 242 HA -0.20 0.03 0.65 -0.75 4.49 4.22 1xmdA1 SER 242 HB2 -0.18 -0.03 0.10 -0.04 3.95 3.80 1xmdA1 SER 242 HB3 -0.42 -0.03 0.00 -0.04 3.93 3.45 1xmdA1 GLU 243 H -0.33 0.42 -0.33 -0.55 8.60 7.82 1xmdA1 GLU 243 HA -0.05 0.11 0.57 -0.75 4.29 4.17 1xmdA1 GLU 243 HB2 -0.12 0.30 0.12 -0.04 2.09 2.34 1xmdA1 GLU 243 HB3 0.02 -0.06 0.05 -0.04 1.99 1.97 1xmdA1 GLU 243 HG2 -0.10 0.01 0.01 -0.04 2.34 2.22 1xmdA1 GLU 243 HG3 -0.06 -0.01 0.00 -0.04 2.34 2.23 1xmdA1 GLU 244 H 0.01 0.06 0.15 -0.55 8.60 8.27 1xmdA1 GLU 244 HA 0.03 0.15 0.41 -0.75 4.29 4.12 1xmdA1 GLU 244 HB2 0.01 0.04 0.18 -0.04 2.09 2.28 1xmdA1 GLU 244 HB3 0.03 -0.20 0.14 -0.04 1.99 1.91 1xmdA1 GLU 244 HG2 0.01 0.19 0.07 -0.04 2.34 2.57 1xmdA1 GLU 244 HG3 0.00 -0.00 0.03 -0.04 2.34 2.34 1xmdA1 ARG 245 H 0.06 0.66 0.14 -0.55 8.46 8.76 1xmdA1 ARG 245 HA 0.17 0.03 0.27 -0.75 4.34 4.06 1xmdA1 ARG 245 HB2 0.05 -0.01 0.16 -0.04 1.90 2.05 1xmdA1 ARG 245 HB3 0.07 -0.05 0.04 -0.04 1.80 1.81 1xmdA1 ARG 245 HG2 0.05 0.22 -0.09 -0.04 1.67 1.81 1xmdA1 ARG 245 HG3 0.06 0.28 0.06 -0.04 1.67 2.04 1xmdA1 ARG 245 HD2 0.11 0.01 -0.02 -0.04 3.22 3.28 1xmdA1 ARG 245 HD3 0.08 -0.12 0.06 -0.04 3.22 3.19 1xmdA1 THR 246 H 0.04 0.12 -0.15 -0.55 8.28 7.74 1xmdA1 THR 246 HA 0.01 0.22 0.52 -0.75 4.39 4.39 1xmdA1 THR 246 HB 0.02 -0.09 0.08 -0.04 4.32 4.29 1xmdA1 THR 246 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 1xmdA1 ARG 247 H 0.05 0.12 -0.16 -0.55 8.46 7.93 1xmdA1 ARG 247 HA 0.04 0.02 0.37 -0.75 4.34 4.02 1xmdA1 ARG 247 HB2 0.06 0.09 0.12 -0.04 1.90 2.14 1xmdA1 ARG 247 HB3 0.05 -0.00 -0.01 -0.04 1.80 1.80 1xmdA1 ARG 247 HG2 0.01 0.00 0.04 -0.04 1.67 1.68 1xmdA1 ARG 247 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 1xmdA1 ARG 247 HD2 -0.00 0.02 0.02 -0.04 3.22 3.23 1xmdA1 ARG 247 HD3 0.01 -0.05 0.07 -0.04 3.22 3.21 1xmdA1 TRP 248 H 0.24 0.59 -0.33 -0.55 7.97 7.92 1xmdA1 TRP 248 HA -0.06 -0.01 0.36 -0.75 4.62 4.16 1xmdA1 TRP 248 HB2 -0.08 0.06 -0.07 -0.04 3.23 3.11 1xmdA1 TRP 248 HB3 -0.05 0.14 -0.02 -0.04 3.23 3.26 1xmdA1 TRP 248 HD1 -0.08 0.04 -0.07 -0.04 7.22 7.07 1xmdA1 TRP 248 HE1 -0.15 0.03 -0.05 -0.04 10.20 9.99 1xmdA1 TRP 248 HE3 -0.08 -0.06 0.04 -0.04 7.59 7.45 1xmdA1 TRP 248 HZ2 -0.17 0.03 -0.07 -0.04 7.44 7.20 1xmdA1 TRP 248 HZ3 -0.08 -0.02 -0.16 -0.04 7.13 6.83 1xmdA1 TRP 248 HH2 -0.06 0.00 -0.08 -0.04 7.19 7.01 1xmdA1 ALA 249 H 0.01 0.55 -0.22 -0.55 8.40 8.19 1xmdA1 ALA 249 HA -0.46 0.06 0.23 -0.75 4.34 3.42 1xmdA1 ALA 249 HB3 -0.10 0.03 -0.24 -0.04 1.41 1.06 1xmdA1 LYS 250 H -0.01 0.58 -0.24 -0.55 8.42 8.20 1xmdA1 LYS 250 HA -0.01 0.01 0.45 -0.75 4.32 4.01 1xmdA1 LYS 250 HB2 0.02 0.11 0.12 -0.04 1.87 2.08 1xmdA1 LYS 250 HB3 0.02 -0.07 -0.01 -0.04 1.79 1.69 1xmdA1 LYS 250 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 1xmdA1 LYS 250 HG3 -0.00 0.11 0.02 -0.04 1.46 1.54 1xmdA1 LYS 250 HD2 0.01 0.01 -0.10 -0.04 1.69 1.56 1xmdA1 LYS 250 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.57 1xmdA1 LYS 250 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1xmdA1 LYS 250 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1xmdA1 ALA 251 H 0.09 0.71 -0.06 -0.55 8.40 8.58 1xmdA1 ALA 251 HA 0.09 -0.06 0.41 -0.75 4.34 4.03 1xmdA1 ALA 251 HB3 0.25 0.02 0.10 -0.04 1.41 1.73 1xmdA1 ARG 252 H -0.16 0.65 -0.36 -0.55 8.46 8.03 1xmdA1 ARG 252 HA -0.05 -0.01 0.41 -0.75 4.34 3.93 1xmdA1 ARG 252 HB2 -1.72 0.06 0.04 -0.04 1.90 0.24 1xmdA1 ARG 252 HB3 -0.57 0.18 0.12 -0.04 1.80 1.49 1xmdA1 ARG 252 HG2 -0.23 -0.04 -0.22 -0.04 1.67 1.14 1xmdA1 ARG 252 HG3 -0.26 -0.07 -0.02 -0.04 1.67 1.28 1xmdA1 ARG 252 HD2 -1.05 -0.00 -0.04 -0.04 3.22 2.08 1xmdA1 ARG 252 HD3 -0.50 0.08 -0.03 -0.04 3.22 2.72 1xmdA1 GLU 253 H -0.09 0.53 -0.08 -0.55 8.60 8.42 1xmdA1 GLU 253 HA -0.03 0.03 0.41 -0.75 4.29 3.94 1xmdA1 GLU 253 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 1xmdA1 GLU 253 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.91 1xmdA1 GLU 253 HG2 -0.06 -0.04 0.03 -0.04 2.34 2.22 1xmdA1 GLU 253 HG3 -0.09 0.49 0.14 -0.04 2.34 2.84 1xmdA1 TYR 254 H 0.15 0.59 -0.21 -0.55 8.29 8.28 1xmdA1 TYR 254 HA 0.01 0.00 0.40 -0.75 4.56 4.22 1xmdA1 TYR 254 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 1xmdA1 TYR 254 HB3 0.03 0.13 0.14 -0.04 2.98 3.23 1xmdA1 TYR 254 HD2 0.03 0.06 -0.14 -0.04 7.15 7.05 1xmdA1 TYR 254 HE2 0.02 -0.07 -0.03 -0.04 6.85 6.73 1xmdA1 LEU 255 H 0.20 0.59 -0.14 -0.55 8.37 8.47 1xmdA1 LEU 255 HA 0.16 -0.05 0.40 -0.75 4.35 4.10 1xmdA1 LEU 255 HB2 0.20 0.03 0.15 -0.04 1.64 1.98 1xmdA1 LEU 255 HB3 0.15 0.18 0.14 -0.04 1.64 2.06 1xmdA1 LEU 255 HG 0.23 -0.03 -0.12 -0.04 1.64 1.68 1xmdA1 LEU 255 HD13 0.16 -0.03 0.06 -0.04 0.93 1.09 1xmdA1 LEU 255 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.94 1xmdA1 ILE 256 H 0.04 0.43 -0.43 -0.55 8.25 7.74 1xmdA1 ILE 256 HA 0.05 0.01 0.41 -0.75 4.18 3.89 1xmdA1 ILE 256 HB -0.00 0.14 0.12 -0.04 1.89 2.11 1xmdA1 ILE 256 HG12 0.07 -0.12 -0.13 -0.04 1.49 1.27 1xmdA1 ILE 256 HG13 0.03 0.39 0.04 -0.04 1.21 1.64 1xmdA1 ILE 256 HG23 0.01 -0.04 -0.13 -0.04 0.93 0.73 1xmdA1 ILE 256 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.73 1xmdA1 SER 257 H -0.07 0.52 -0.06 -0.55 8.46 8.30 1xmdA1 SER 257 HA -0.06 0.01 0.36 -0.75 4.49 4.05 1xmdA1 SER 257 HB2 -0.11 -0.07 0.04 -0.04 3.95 3.78 1xmdA1 SER 257 HB3 -0.08 0.01 0.10 -0.04 3.93 3.92 1xmdA1 LEU 258 H -0.15 0.40 -0.35 -0.55 8.37 7.72 1xmdA1 LEU 258 HA -0.11 -0.02 0.37 -0.75 4.35 3.83 1xmdA1 LEU 258 HB2 -0.02 0.26 0.08 -0.04 1.64 1.92 1xmdA1 LEU 258 HB3 -0.02 -0.08 -0.03 -0.04 1.64 1.47 1xmdA1 LEU 258 HG -0.44 0.18 0.01 -0.04 1.64 1.35 1xmdA1 LEU 258 HD13 0.15 -0.04 -0.06 -0.04 0.93 0.95 1xmdA1 LEU 258 HD23 -0.13 -0.03 -0.03 -0.04 0.89 0.66 1xmdA1 ASP 259 H -0.02 0.42 -0.52 -0.55 8.40 7.73 1xmdA1 ASP 259 HA -0.01 0.14 0.58 -0.75 4.63 4.59 1xmdA1 ASP 259 HB2 0.01 0.16 -0.23 -0.04 2.71 2.60 1xmdA1 ASP 259 HB3 0.02 -0.11 0.15 -0.04 2.70 2.72 1xmdA1 PRO 260 HA -0.00 0.14 0.45 -0.51 4.44 4.52 1xmdA1 PRO 260 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 1xmdA1 PRO 260 HB3 -0.01 0.04 0.13 -0.04 2.02 2.13 1xmdA1 PRO 260 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 1xmdA1 PRO 260 HG3 -0.02 0.10 0.09 -0.04 2.03 2.16 1xmdA1 PRO 260 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 1xmdA1 PRO 260 HD3 -0.02 0.26 0.13 -0.04 3.65 3.98 1xmdA1 GLU 261 H -0.01 0.09 -0.51 -0.55 8.60 7.61 1xmdA1 GLU 261 HA -0.03 0.09 0.56 -0.75 4.29 4.15 1xmdA1 GLU 261 HB2 -0.03 0.02 0.06 -0.04 2.09 2.10 1xmdA1 GLU 261 HB3 -0.04 0.04 0.01 -0.04 1.99 1.96 1xmdA1 GLU 261 HG2 -0.10 -0.03 -0.05 -0.04 2.34 2.13 1xmdA1 GLU 261 HG3 -0.06 -0.01 0.07 -0.04 2.34 2.30 1xmdA1 ASN 262 H 0.01 0.57 -0.05 -0.55 8.53 8.52 1xmdA1 ASN 262 HA -0.03 -0.01 0.38 -0.75 4.76 4.35 1xmdA1 ASN 262 HB2 0.10 0.33 0.19 -0.04 2.88 3.46 1xmdA1 ASN 262 HB3 0.26 -0.05 -0.06 -0.04 2.79 2.90 1xmdA1 ASN 262 HD21 0.13 0.16 0.23 -0.04 7.03 7.51 1xmdA1 ASN 262 HD22 0.10 0.56 0.24 -0.04 7.74 8.60 1xmdA1 LEU 263 H 0.03 0.28 -0.60 -0.55 8.37 7.53 1xmdA1 LEU 263 HA 0.09 0.09 0.48 -0.75 4.35 4.26 1xmdA1 LEU 263 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 1xmdA1 LEU 263 HB3 0.01 0.21 0.14 -0.04 1.64 1.97 1xmdA1 LEU 263 HG 0.02 -0.02 -0.27 -0.04 1.64 1.32 1xmdA1 LEU 263 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.92 1xmdA1 LEU 263 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1xmdA1 THR 264 H -0.02 0.23 -0.04 -0.55 8.28 7.91 1xmdA1 THR 264 HA -0.03 0.04 0.35 -0.75 4.39 3.99 1xmdA1 THR 264 HB -0.07 0.14 0.15 -0.04 4.32 4.49 1xmdA1 THR 264 HG23 -0.07 -0.00 -0.08 -0.04 1.22 1.02 1xmdA1 LEU 265 H -0.11 0.41 -0.31 -0.55 8.37 7.81 1xmdA1 LEU 265 HA -0.19 0.04 0.36 -0.75 4.35 3.80 1xmdA1 LEU 265 HB2 -0.46 0.09 0.03 -0.04 1.64 1.25 1xmdA1 LEU 265 HB3 -0.91 -0.01 -0.14 -0.04 1.64 0.54 1xmdA1 LEU 265 HG -0.47 -0.05 -0.09 -0.04 1.64 0.99 1xmdA1 LEU 265 HD13 -0.22 0.04 -0.10 -0.04 0.93 0.61 1xmdA1 LEU 265 HD23 -0.88 0.01 -0.34 -0.04 0.89 -0.36 1xmdA1 LEU 266 H 0.12 0.38 -0.29 -0.55 8.37 8.04 1xmdA1 LEU 266 HA 0.23 -0.00 0.39 -0.75 4.35 4.22 1xmdA1 LEU 266 HB2 0.17 0.14 0.22 -0.04 1.64 2.12 1xmdA1 LEU 266 HB3 0.27 -0.03 -0.01 -0.04 1.64 1.83 1xmdA1 LEU 266 HG 0.49 0.25 0.11 -0.04 1.64 2.44 1xmdA1 LEU 266 HD13 0.19 -0.03 -0.05 -0.04 0.93 1.00 1xmdA1 LEU 266 HD23 0.63 -0.03 -0.04 -0.04 0.89 1.41 1xmdA1 GLU 267 H 0.03 0.73 -0.08 -0.55 8.60 8.74 1xmdA1 GLU 267 HA 0.02 0.03 0.35 -0.75 4.29 3.94 1xmdA1 GLU 267 HB2 -0.03 0.07 0.04 -0.04 2.09 2.13 1xmdA1 GLU 267 HB3 -0.05 -0.03 0.00 -0.04 1.99 1.88 1xmdA1 GLU 267 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.30 1xmdA1 GLU 267 HG3 0.04 0.18 -0.03 -0.04 2.34 2.49 1xmdA1 LYS 268 H -0.07 0.36 -0.53 -0.55 8.42 7.63 1xmdA1 LYS 268 HA -0.06 0.03 0.42 -0.75 4.32 3.95 1xmdA1 LYS 268 HB2 -0.12 0.14 0.13 -0.04 1.87 1.98 1xmdA1 LYS 268 HB3 -0.12 -0.04 -0.13 -0.04 1.79 1.45 1xmdA1 LYS 268 HG2 -0.27 -0.05 -0.04 -0.04 1.46 1.05 1xmdA1 LYS 268 HG3 -0.14 0.07 -0.05 -0.04 1.46 1.30 1xmdA1 LYS 268 HD2 -0.15 -0.02 -0.11 -0.04 1.69 1.37 1xmdA1 LYS 268 HD3 -0.17 -0.02 -0.10 -0.04 1.68 1.35 1xmdA1 LYS 268 HE2 -0.13 -0.02 -0.08 -0.04 2.99 2.71 1xmdA1 LYS 268 HE3 -0.20 -0.03 -0.08 -0.04 2.99 2.64 1xmdA1 ILE 269 H -0.13 0.41 -0.17 -0.55 8.25 7.80 1xmdA1 ILE 269 HA -0.24 0.00 0.38 -0.75 4.18 3.57 1xmdA1 ILE 269 HB -0.59 0.16 0.12 -0.04 1.89 1.54 1xmdA1 ILE 269 HG12 -0.28 -0.05 -0.05 -0.04 1.49 1.07 1xmdA1 ILE 269 HG13 -0.17 0.21 0.05 -0.04 1.21 1.25 1xmdA1 ILE 269 HG23 -1.38 -0.02 -0.13 -0.04 0.93 -0.64 1xmdA1 ILE 269 HD13 -0.35 -0.04 -0.09 -0.04 0.88 0.36 1xmdA1 GLN 270 H -0.10 0.46 -0.19 -0.55 8.47 8.09 1xmdA1 GLN 270 HA 0.03 0.02 0.24 -0.75 4.36 3.90 1xmdA1 GLN 270 HB2 0.05 -0.02 0.07 -0.04 2.15 2.21 1xmdA1 GLN 270 HB3 0.29 -0.00 -0.14 -0.04 2.02 2.13 1xmdA1 GLN 270 HG2 0.26 0.02 -0.14 -0.04 2.40 2.50 1xmdA1 GLN 270 HG3 0.18 0.01 -0.07 -0.04 2.39 2.46 1xmdA1 GLN 270 HE21 0.15 -0.06 -0.12 -0.04 6.97 6.90 1xmdA1 GLN 270 HE22 0.26 0.04 -0.12 -0.04 7.69 7.83 1xmdA1 THR 271 H -0.15 0.42 -0.31 -0.55 8.28 7.68 1xmdA1 THR 271 HA -0.21 0.13 0.48 -0.75 4.39 4.03 1xmdA1 THR 271 HB -0.30 -0.08 0.10 -0.04 4.32 4.00 1xmdA1 THR 271 HG23 -1.16 0.01 -0.01 -0.04 1.22 0.02 1xmdA1 SER 272 H -0.16 0.25 -0.56 -0.55 8.46 7.45 1xmdA1 SER 272 HA -0.96 0.05 0.43 -0.75 4.49 3.26 1xmdA1 SER 272 HB2 -0.39 -0.19 0.12 -0.04 3.95 3.45 1xmdA1 SER 272 HB3 -0.22 0.08 0.01 -0.04 3.93 3.76 1xmdA1 LEU 273 H -0.55 0.53 0.31 -0.55 8.37 8.12 1xmdA1 LEU 273 HA -0.11 -0.01 0.44 -0.75 4.35 3.91 1xmdA1 LEU 273 HB2 -0.51 -0.05 0.03 -0.04 1.64 1.07 1xmdA1 LEU 273 HB3 -0.25 -0.03 0.01 -0.04 1.64 1.32 1xmdA1 LEU 273 HG -0.68 0.02 -0.07 -0.04 1.64 0.87 1xmdA1 LEU 273 HD13 -1.24 -0.03 -0.10 -0.04 0.93 -0.48 1xmdA1 LEU 273 HD23 -1.03 0.05 0.03 -0.04 0.89 -0.10 1xmdA1 PHE 274 H -0.33 0.15 -0.13 -0.55 8.34 7.48 1xmdA1 PHE 274 HA 0.05 0.17 0.43 -0.75 4.62 4.51 1xmdA1 PHE 274 HB2 0.10 0.21 0.26 -0.04 3.15 3.67 1xmdA1 PHE 274 HB3 0.36 0.25 0.21 -0.04 3.06 3.84 1xmdA1 PHE 274 HD2 0.14 0.07 -0.38 -0.04 7.28 7.07 1xmdA1 PHE 274 HE2 0.06 -0.02 -0.17 -0.04 7.38 7.22 1xmdA1 PHE 274 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.20 1xmdA1 VAL 275 H 0.19 0.47 0.37 -0.55 8.24 8.73 1xmdA1 VAL 275 HA -0.05 0.21 1.11 -0.75 4.13 4.65 1xmdA1 VAL 275 HB 0.09 -0.02 0.21 -0.04 2.12 2.36 1xmdA1 VAL 275 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 1xmdA1 VAL 275 HG23 -0.10 -0.00 -0.02 -0.04 0.95 0.79 1xmdA1 TYR 276 H 0.10 0.81 0.47 -0.55 8.29 9.11 1xmdA1 TYR 276 HA 0.11 0.27 0.99 -0.75 4.56 5.17 1xmdA1 TYR 276 HB2 0.06 -0.03 -0.01 -0.04 3.06 3.04 1xmdA1 TYR 276 HB3 0.02 -0.05 0.16 -0.04 2.98 3.08 1xmdA1 TYR 276 HD2 0.16 -0.03 -0.08 -0.04 7.15 7.16 1xmdA1 TYR 276 HE2 0.18 -0.04 -0.15 -0.04 6.85 6.80 1xmdA1 SER 277 H -0.29 0.78 0.40 -0.55 8.46 8.79 1xmdA1 SER 277 HA -0.10 0.15 1.16 -0.75 4.49 4.95 1xmdA1 SER 277 HB2 -0.19 -0.11 0.10 -0.04 3.95 3.70 1xmdA1 SER 277 HB3 -0.13 0.01 -0.01 -0.04 3.93 3.76 1xmdA1 ILE 278 H -0.09 0.67 0.38 -0.55 8.25 8.66 1xmdA1 ILE 278 HA -0.22 0.17 0.97 -0.75 4.18 4.35 1xmdA1 ILE 278 HB 0.02 -0.03 0.25 -0.04 1.89 2.09 1xmdA1 ILE 278 HG12 -0.03 0.02 -0.12 -0.04 1.49 1.32 1xmdA1 ILE 278 HG13 -0.04 0.02 -0.15 -0.04 1.21 1.00 1xmdA1 ILE 278 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.82 1xmdA1 ILE 278 HD13 0.13 -0.02 -0.11 -0.04 0.88 0.84 1xmdA1 GLU 279 H -0.22 0.82 0.36 -0.55 8.60 9.01 1xmdA1 GLU 279 HA -0.05 0.10 0.92 -0.75 4.29 4.51 1xmdA1 GLU 279 HB2 -0.34 0.13 0.07 -0.04 2.09 1.90 1xmdA1 GLU 279 HB3 0.01 -0.26 0.10 -0.04 1.99 1.80 1xmdA1 GLU 279 HG2 -0.26 0.02 -0.36 -0.04 2.34 1.70 1xmdA1 GLU 279 HG3 -0.56 0.05 -0.18 -0.04 2.34 1.61 1xmdA1 ASP 280 H 0.03 0.09 0.21 -0.55 8.40 8.18 1xmdA1 ASP 280 HA 0.06 0.22 0.89 -0.75 4.63 5.04 1xmdA1 ASP 280 HB2 0.03 -0.03 0.09 -0.04 2.71 2.76 1xmdA1 ASP 280 HB3 0.04 0.01 0.10 -0.04 2.70 2.81 1xmdA1 SER 281 H 0.12 -0.03 0.04 -0.55 8.46 8.05 1xmdA1 SER 281 HA 0.06 0.15 0.48 -0.75 4.49 4.42 1xmdA1 SER 281 HB2 0.06 0.01 -0.02 -0.04 3.95 3.96 1xmdA1 SER 281 HB3 0.10 0.04 0.06 -0.04 3.93 4.09 1xmdA1 SER 282 H -0.01 0.21 0.00 -0.55 8.46 8.12 1xmdA1 SER 282 HA -0.05 0.04 0.75 -0.75 4.49 4.47 1xmdA1 SER 282 HB2 -0.02 0.03 0.12 -0.04 3.95 4.03 1xmdA1 SER 282 HB3 -0.03 0.03 -0.01 -0.04 3.93 3.88 1xmdA1 PRO 283 HA -0.14 0.05 0.49 -0.51 4.44 4.33 1xmdA1 PRO 283 HB2 -0.31 0.01 -0.40 -0.04 2.28 1.54 1xmdA1 PRO 283 HB3 -0.44 0.08 -0.14 -0.04 2.02 1.48 1xmdA1 PRO 283 HG2 -0.49 0.03 -0.06 -0.04 2.03 1.47 1xmdA1 PRO 283 HG3 -1.38 0.10 -0.12 -0.04 2.03 0.59 1xmdA1 PRO 283 HD2 -0.38 0.01 0.04 -0.04 3.68 3.32 1xmdA1 PRO 283 HD3 -0.82 0.11 -0.21 -0.04 3.65 2.69 1xmdA1 HIS 284 H 0.02 0.10 0.09 -0.55 8.41 8.08 1xmdA1 HIS 284 HA -0.10 0.08 0.42 -0.75 4.63 4.27 1xmdA1 HIS 284 HB2 -0.05 0.04 0.12 -0.04 3.26 3.32 1xmdA1 HIS 284 HB3 -0.05 -0.10 0.15 -0.04 3.20 3.15 1xmdA1 HIS 284 HD2 -0.01 -0.09 -0.08 -0.04 6.97 6.74 1xmdA1 HIS 284 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 1xmdA1 ALA 285 H -0.33 0.21 0.21 -0.55 8.40 7.94 1xmdA1 ALA 285 HA -0.40 0.16 1.08 -0.75 4.34 4.43 1xmdA1 ALA 285 HB3 -0.81 -0.00 -0.03 -0.04 1.41 0.52 1xmdA1 THR 286 H -0.21 0.64 0.17 -0.55 8.28 8.33 1xmdA1 THR 286 HA -0.02 0.26 0.79 -0.75 4.39 4.66 1xmdA1 THR 286 HB 0.02 0.06 0.13 -0.04 4.32 4.49 1xmdA1 THR 286 HG23 -0.34 0.03 -0.20 -0.04 1.22 0.67 1xmdA1 PRO 287 HA 0.32 0.07 0.25 -0.51 4.44 4.57 1xmdA1 PRO 287 HB2 0.12 -0.04 0.02 -0.04 2.28 2.34 1xmdA1 PRO 287 HB3 0.11 0.04 0.06 -0.04 2.02 2.20 1xmdA1 PRO 287 HG2 0.10 0.07 0.10 -0.04 2.03 2.26 1xmdA1 PRO 287 HG3 0.15 0.11 0.09 -0.04 2.03 2.34 1xmdA1 PRO 287 HD2 0.11 0.03 0.19 -0.04 3.68 3.97 1xmdA1 PRO 287 HD3 0.19 0.26 0.21 -0.04 3.65 4.27 1xmdA1 GLU 288 H 0.15 -0.02 -0.50 -0.55 8.60 7.69 1xmdA1 GLU 288 HA 0.16 0.11 0.58 -0.75 4.29 4.38 1xmdA1 GLU 288 HB2 0.10 -0.09 0.12 -0.04 2.09 2.18 1xmdA1 GLU 288 HB3 0.09 0.01 0.01 -0.04 1.99 2.06 1xmdA1 GLU 288 HG2 0.07 0.01 0.01 -0.04 2.34 2.39 1xmdA1 GLU 288 HG3 0.08 0.03 -0.00 -0.04 2.34 2.41 1xmdA1 GLU 289 H 0.09 0.05 0.04 -0.55 8.60 8.23 1xmdA1 GLU 289 HA -0.02 0.18 0.98 -0.75 4.29 4.67 1xmdA1 GLU 289 HB2 0.08 0.04 0.04 -0.04 2.09 2.21 1xmdA1 GLU 289 HB3 0.13 -0.02 0.14 -0.04 1.99 2.21 1xmdA1 GLU 289 HG2 0.14 0.03 0.01 -0.04 2.34 2.48 1xmdA1 GLU 289 HG3 0.15 -0.00 -0.22 -0.04 2.34 2.23 1xmdA1 TYR 290 H -0.27 0.11 0.22 -0.55 8.29 7.81 1xmdA1 TYR 290 HA -0.13 0.39 0.70 -0.75 4.56 4.77 1xmdA1 TYR 290 HB2 -0.23 -0.05 0.14 -0.04 3.06 2.88 1xmdA1 TYR 290 HB3 -0.20 0.10 -0.16 -0.04 2.98 2.68 1xmdA1 TYR 290 HD2 0.12 0.06 -0.35 -0.04 7.15 6.93 1xmdA1 TYR 290 HE2 0.36 0.07 -0.16 -0.04 6.85 7.08 1xmdA1 SER 291 H -0.07 0.13 0.23 -0.55 8.46 8.20 1xmdA1 SER 291 HA 0.29 0.12 0.41 -0.75 4.49 4.55 1xmdA1 SER 291 HB2 0.04 0.07 -0.00 -0.04 3.95 4.01 1xmdA1 SER 291 HB3 -0.04 0.02 0.24 -0.04 3.93 4.12 1xmdA1 GLN 292 H 0.04 0.13 -0.34 -0.55 8.47 7.76 1xmdA1 GLN 292 HA 0.03 0.09 0.38 -0.75 4.36 4.10 1xmdA1 GLN 292 HB2 0.03 0.02 0.08 -0.04 2.15 2.24 1xmdA1 GLN 292 HB3 -0.01 0.14 -0.03 -0.04 2.02 2.08 1xmdA1 GLN 292 HG2 -0.07 -0.03 -0.04 -0.04 2.40 2.22 1xmdA1 GLN 292 HG3 -0.01 0.06 0.07 -0.04 2.39 2.47 1xmdA1 GLN 292 HE21 -0.00 0.05 0.05 -0.04 6.97 7.03 1xmdA1 GLN 292 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 1xmdA1 VAL 293 H 0.01 0.56 -0.46 -0.55 8.24 7.80 1xmdA1 VAL 293 HA -0.25 0.02 0.34 -0.75 4.13 3.48 1xmdA1 VAL 293 HB -0.15 0.12 0.01 -0.04 2.12 2.05 1xmdA1 VAL 293 HG13 -0.14 -0.00 -0.16 -0.04 0.97 0.62 1xmdA1 VAL 293 HG23 -0.23 -0.00 -0.11 -0.04 0.95 0.56 1xmdA1 PHE 294 H 0.15 0.24 -0.21 -0.55 8.34 7.97 1xmdA1 PHE 294 HA 0.08 0.09 0.29 -0.75 4.62 4.33 1xmdA1 PHE 294 HB2 0.04 0.14 0.10 -0.04 3.15 3.39 1xmdA1 PHE 294 HB3 0.04 0.03 -0.13 -0.04 3.06 2.96 1xmdA1 PHE 294 HD2 0.08 -0.02 -0.10 -0.04 7.28 7.21 1xmdA1 PHE 294 HE2 0.25 0.02 -0.15 -0.04 7.38 7.45 1xmdA1 PHE 294 HZ 0.22 -0.03 -0.29 -0.04 7.32 7.18 1xmdA1 GLU 295 H 0.15 0.32 -0.24 -0.55 8.60 8.28 1xmdA1 GLU 295 HA 0.09 0.11 0.30 -0.75 4.29 4.03 1xmdA1 GLU 295 HB2 0.04 0.04 0.06 -0.04 2.09 2.18 1xmdA1 GLU 295 HB3 0.04 0.05 -0.01 -0.04 1.99 2.03 1xmdA1 GLU 295 HG2 0.05 0.01 -0.03 -0.04 2.34 2.32 1xmdA1 GLU 295 HG3 0.08 0.20 0.02 -0.04 2.34 2.60 1xmdA1 MET 296 H 0.02 0.42 -0.29 -0.55 8.47 8.08 1xmdA1 MET 296 HA 0.09 -0.06 0.43 -0.75 4.52 4.23 1xmdA1 MET 296 HB2 -0.17 0.10 0.01 -0.04 2.15 2.05 1xmdA1 MET 296 HB3 0.16 -0.07 -0.08 -0.04 2.03 2.00 1xmdA1 MET 296 HG2 0.02 -0.03 -0.04 -0.04 2.63 2.54 1xmdA1 MET 296 HG3 -0.06 0.15 0.01 -0.04 2.56 2.61 1xmdA1 MET 296 HE3 -0.07 0.02 -0.15 -0.04 2.10 1.86 1xmdA1 LEU 297 H 0.13 0.30 -0.55 -0.55 8.37 7.70 1xmdA1 LEU 297 HA 0.21 0.00 0.26 -0.75 4.35 4.06 1xmdA1 LEU 297 HB2 0.12 0.21 0.08 -0.04 1.64 2.01 1xmdA1 LEU 297 HB3 0.14 0.05 -0.13 -0.04 1.64 1.66 1xmdA1 LEU 297 HG 0.10 0.10 -0.18 -0.04 1.64 1.62 1xmdA1 LEU 297 HD13 0.28 -0.03 -0.23 -0.04 0.93 0.91 1xmdA1 LEU 297 HD23 0.04 -0.03 -0.27 -0.04 0.89 0.59 1xmdA1 LEU 298 H 0.14 0.56 -0.11 -0.55 8.37 8.40 1xmdA1 LEU 298 HA 0.12 0.10 0.35 -0.75 4.35 4.16 1xmdA1 LEU 298 HB2 0.09 -0.01 0.03 -0.04 1.64 1.70 1xmdA1 LEU 298 HB3 0.06 -0.01 -0.05 -0.04 1.64 1.60 1xmdA1 LEU 298 HG 0.14 -0.06 -0.08 -0.04 1.64 1.60 1xmdA1 LEU 298 HD13 0.03 -0.04 -0.20 -0.04 0.93 0.68 1xmdA1 LEU 298 HD23 0.08 0.04 -0.04 -0.04 0.89 0.92 1xmdA1 GLY 299 H 0.11 0.36 -0.41 -0.55 8.43 7.94 1xmdA1 GLY 299 HA2 0.10 0.11 0.65 -0.51 4.01 4.36 1xmdA1 GLY 299 HA3 0.09 -0.08 0.31 -0.51 4.01 3.82 1xmdA1 GLY 300 H 0.11 -0.03 0.07 -0.55 8.43 8.03 1xmdA1 GLY 300 HA2 0.12 -0.14 0.30 -0.51 4.01 3.77 1xmdA1 GLY 300 HA3 0.12 0.23 0.35 -0.51 4.01 4.20 1xmdA1 ASP 301 H 0.04 0.14 0.05 -0.55 8.40 8.07 1xmdA1 ASP 301 HA 0.02 0.28 0.89 -0.75 4.63 5.06 1xmdA1 ASP 301 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 1xmdA1 ASP 301 HB3 -0.00 -0.07 0.16 -0.04 2.70 2.74 1xmdA1 PRO 302 HA -0.21 0.13 0.29 -0.51 4.44 4.13 1xmdA1 PRO 302 HB2 -0.18 -0.05 -0.01 -0.04 2.28 2.00 1xmdA1 PRO 302 HB3 -0.37 0.08 0.06 -0.04 2.02 1.75 1xmdA1 PRO 302 HG2 -0.12 0.03 0.06 -0.04 2.03 1.96 1xmdA1 PRO 302 HG3 -0.64 0.19 -0.05 -0.04 2.03 1.50 1xmdA1 PRO 302 HD2 -0.03 0.01 0.18 -0.04 3.68 3.80 1xmdA1 PRO 302 HD3 0.04 0.50 0.07 -0.04 3.65 4.22 1xmdA1 SER 303 H -0.06 0.07 -0.59 -0.55 8.46 7.34 1xmdA1 SER 303 HA -0.07 0.01 0.30 -0.75 4.49 3.98 1xmdA1 SER 303 HB2 -0.02 -0.07 0.06 -0.04 3.95 3.87 1xmdA1 SER 303 HB3 -0.03 0.07 0.05 -0.04 3.93 3.98 1xmdA1 VAL 304 H -0.04 0.44 -0.46 -0.55 8.24 7.64 1xmdA1 VAL 304 HA 0.03 0.16 0.81 -0.75 4.13 4.38 1xmdA1 VAL 304 HB -0.01 0.05 0.05 -0.04 2.12 2.17 1xmdA1 VAL 304 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 1xmdA1 VAL 304 HG23 -0.05 0.05 -0.13 -0.04 0.95 0.78 1xmdA1 ARG 305 H -0.06 0.54 -0.16 -0.55 8.46 8.23 1xmdA1 ARG 305 HA 0.01 0.19 0.83 -0.75 4.34 4.61 1xmdA1 ARG 305 HB2 -0.14 -0.02 -0.06 -0.04 1.90 1.64 1xmdA1 ARG 305 HB3 -0.06 0.05 -0.15 -0.04 1.80 1.60 1xmdA1 ARG 305 HG2 -0.07 -0.07 -0.31 -0.04 1.67 1.17 1xmdA1 ARG 305 HG3 -0.07 0.17 -0.25 -0.04 1.67 1.48 1xmdA1 ARG 305 HD2 -0.05 0.06 -0.17 -0.04 3.22 3.01 1xmdA1 ARG 305 HD3 -0.07 0.06 -0.37 -0.04 3.22 2.80 1xmdA1 TRP 306 H 0.17 0.25 -0.06 -0.55 7.97 7.78 1xmdA1 TRP 306 HA -0.10 0.20 0.89 -0.75 4.62 4.85 1xmdA1 TRP 306 HB2 -0.02 0.01 -0.10 -0.04 3.23 3.08 1xmdA1 TRP 306 HB3 -0.00 0.03 0.17 -0.04 3.23 3.39 1xmdA1 TRP 306 HD1 0.05 -0.10 -0.10 -0.04 7.22 7.03 1xmdA1 TRP 306 HE1 0.17 0.11 -0.10 -0.04 10.20 10.34 1xmdA1 TRP 306 HE3 -0.04 -0.01 -0.14 -0.04 7.59 7.36 1xmdA1 TRP 306 HZ2 0.29 0.04 -0.05 -0.04 7.44 7.68 1xmdA1 TRP 306 HZ3 -0.09 -0.11 -0.19 -0.04 7.13 6.70 1xmdA1 TRP 306 HH2 0.13 -0.02 -0.11 -0.04 7.19 7.15 1xmdA1 GLY 307 H -0.29 0.25 -0.20 -0.55 8.43 7.65 1xmdA1 GLY 307 HA2 -0.05 0.13 0.19 -0.51 4.01 3.77 1xmdA1 GLY 307 HA3 -0.15 0.06 0.17 -0.51 4.01 3.58 1xmdA1 ASP 308 H -0.20 0.01 -0.42 -0.55 8.40 7.24 1xmdA1 ASP 308 HA 0.09 0.09 0.50 -0.75 4.63 4.55 1xmdA1 ASP 308 HB2 0.36 -0.02 0.00 -0.04 2.71 3.01 1xmdA1 ASP 308 HB3 0.27 0.13 0.16 -0.04 2.70 3.22 1xmdA1 LYS 309 H 0.33 0.51 -0.20 -0.55 8.42 8.50 1xmdA1 LYS 309 HA 0.21 0.13 0.66 -0.75 4.32 4.56 1xmdA1 LYS 309 HB2 0.34 -0.06 0.13 -0.04 1.87 2.24 1xmdA1 LYS 309 HB3 0.17 0.01 -0.02 -0.04 1.79 1.92 1xmdA1 LYS 309 HG2 0.12 -0.12 0.08 -0.04 1.46 1.49 1xmdA1 LYS 309 HG3 0.15 -0.20 0.06 -0.04 1.46 1.43 1xmdA1 LYS 309 HD2 0.12 0.15 0.18 -0.04 1.69 2.11 1xmdA1 LYS 309 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.59 1xmdA1 LYS 309 HE2 0.02 -0.23 -0.10 -0.04 2.99 2.64 1xmdA1 LYS 309 HE3 0.13 -0.01 0.07 -0.04 2.99 3.14 1xmdA1 SER 310 H 0.07 0.54 0.31 -0.55 8.46 8.83 1xmdA1 SER 310 HA -0.00 -0.07 0.51 -0.75 4.49 4.18 1xmdA1 SER 310 HB2 -0.49 -0.05 0.07 -0.04 3.95 3.43 1xmdA1 SER 310 HB3 -0.17 -0.10 0.05 -0.04 3.93 3.68 1xmdA1 TYR 311 H 0.17 0.12 -0.14 -0.55 8.29 7.89 1xmdA1 TYR 311 HA 0.01 0.10 0.80 -0.75 4.56 4.72 1xmdA1 TYR 311 HB2 -0.00 0.07 -0.10 -0.04 3.06 2.98 1xmdA1 TYR 311 HB3 0.01 0.10 0.26 -0.04 2.98 3.32 1xmdA1 TYR 311 HD2 -0.14 0.07 -0.02 -0.04 7.15 7.02 1xmdA1 TYR 311 HE2 -0.36 -0.03 -0.10 -0.04 6.85 6.32 1xmdA1 ASN 312 H -0.06 0.49 0.13 -0.55 8.53 8.54 1xmdA1 ASN 312 HA -0.01 0.23 1.08 -0.75 4.76 5.30 1xmdA1 ASN 312 HB2 0.06 0.04 0.01 -0.04 2.88 2.94 1xmdA1 ASN 312 HB3 -0.02 0.08 0.24 -0.04 2.79 3.06 1xmdA1 ASN 312 HD21 -0.00 -0.09 -0.24 -0.04 7.03 6.66 1xmdA1 ASN 312 HD22 0.00 0.40 -0.06 -0.04 7.74 8.04 1xmdA1 LEU 313 H -0.12 0.37 0.21 -0.55 8.37 8.28 1xmdA1 LEU 313 HA -0.16 0.10 0.69 -0.75 4.35 4.23 1xmdA1 LEU 313 HB2 -0.12 0.03 0.10 -0.04 1.64 1.61 1xmdA1 LEU 313 HB3 0.43 -0.08 0.07 -0.04 1.64 2.02 1xmdA1 LEU 313 HG -0.15 -0.01 -0.04 -0.04 1.64 1.40 1xmdA1 LEU 313 HD13 0.20 -0.01 -0.13 -0.04 0.93 0.95 1xmdA1 LEU 313 HD23 0.19 0.03 -0.02 -0.04 0.89 1.05 1xmdA1 ILE 314 H 0.00 0.99 0.49 -0.55 8.25 9.19 1xmdA1 ILE 314 HA -0.25 0.16 1.05 -0.75 4.18 4.38 1xmdA1 ILE 314 HB -0.14 -0.13 -0.06 -0.04 1.89 1.52 1xmdA1 ILE 314 HG12 -0.06 0.12 -0.16 -0.04 1.49 1.35 1xmdA1 ILE 314 HG13 -0.07 0.03 -0.22 -0.04 1.21 0.90 1xmdA1 ILE 314 HG23 -0.60 -0.01 -0.26 -0.04 0.93 0.02 1xmdA1 ILE 314 HD13 -0.10 0.00 -0.34 -0.04 0.88 0.40 1xmdA1 SER 315 H -0.42 0.80 0.38 -0.55 8.46 8.68 1xmdA1 SER 315 HA -0.28 0.18 1.08 -0.75 4.49 4.72 1xmdA1 SER 315 HB2 0.19 -0.04 -0.02 -0.04 3.95 4.05 1xmdA1 SER 315 HB3 -0.34 0.06 0.21 -0.04 3.93 3.82 1xmdA1 PHE 316 H -0.25 0.74 0.26 -0.55 8.34 8.54 1xmdA1 PHE 316 HA -0.12 0.13 0.82 -0.75 4.62 4.70 1xmdA1 PHE 316 HB2 -0.17 -0.02 0.00 -0.04 3.15 2.92 1xmdA1 PHE 316 HB3 -0.11 -0.01 0.07 -0.04 3.06 2.98 1xmdA1 PHE 316 HD2 -0.07 0.01 -0.31 -0.04 7.28 6.87 1xmdA1 PHE 316 HE2 -0.03 0.00 -0.26 -0.04 7.38 7.06 1xmdA1 PHE 316 HZ -0.01 0.10 -0.44 -0.04 7.32 6.93 1xmdA1 ALA 317 H 0.12 0.63 0.11 -0.55 8.40 8.71 1xmdA1 ALA 317 HA -0.05 0.06 0.48 -0.75 4.34 4.08 1xmdA1 ALA 317 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.37 1xmdA1 ASN 318 H -0.01 0.14 -0.10 -0.55 8.53 8.01 1xmdA1 ASN 318 HA -0.04 0.11 0.34 -0.75 4.76 4.42 1xmdA1 ASN 318 HB2 -0.04 -0.03 0.06 -0.04 2.88 2.83 1xmdA1 ASN 318 HB3 -0.03 0.01 -0.02 -0.04 2.79 2.71 1xmdA1 ASN 318 HD21 -0.16 0.46 -0.05 -0.04 7.03 7.24 1xmdA1 ASN 318 HD22 -0.07 -0.05 -0.11 -0.04 7.74 7.47 1xmdA1 GLY 319 H -0.13 0.27 -0.81 -0.55 8.43 7.21 1xmdA1 GLY 319 HA2 -0.26 0.02 0.09 -0.51 4.01 3.34 1xmdA1 GLY 319 HA3 -0.11 0.16 0.32 -0.51 4.01 3.87 1xmdA1 ILE 320 H -0.11 -0.11 -0.40 -0.55 8.25 7.07 1xmdA1 ILE 320 HA 0.12 0.23 0.66 -0.75 4.18 4.44 1xmdA1 ILE 320 HB -0.04 -0.13 -0.05 -0.04 1.89 1.62 1xmdA1 ILE 320 HG12 -0.08 -0.03 -0.23 -0.04 1.49 1.11 1xmdA1 ILE 320 HG13 -0.21 0.05 -0.04 -0.04 1.21 0.97 1xmdA1 ILE 320 HG23 0.02 0.03 -0.04 -0.04 0.93 0.89 1xmdA1 ILE 320 HD13 -0.06 0.04 -0.09 -0.04 0.88 0.74 1xmdA1 PHE 321 H 0.35 0.21 0.23 -0.55 8.34 8.57 1xmdA1 PHE 321 HA 0.16 0.32 1.07 -0.75 4.62 5.42 1xmdA1 PHE 321 HB2 0.26 -0.09 0.06 -0.04 3.15 3.34 1xmdA1 PHE 321 HB3 0.20 0.05 0.11 -0.04 3.06 3.37 1xmdA1 PHE 321 HD2 0.30 0.04 -0.13 -0.04 7.28 7.46 1xmdA1 PHE 321 HE2 0.03 0.02 -0.12 -0.04 7.38 7.28 1xmdA1 PHE 321 HZ -0.07 -0.08 -0.34 -0.04 7.32 6.80 1xmdA1 GLY 322 H 0.23 0.69 0.44 -0.55 8.43 9.25 1xmdA1 GLY 322 HA2 0.13 0.05 0.73 -0.51 4.01 4.41 1xmdA1 GLY 322 HA3 0.17 0.03 0.31 -0.51 4.01 4.01 1xmdA1 CYS 323 H 0.08 0.53 0.33 -0.55 8.50 8.89 1xmdA1 CYS 323 HA -0.01 0.27 1.05 -0.75 4.58 5.14 1xmdA1 CYS 323 HB2 0.13 -0.02 -0.00 -0.04 2.97 3.03 1xmdA1 CYS 323 HB3 0.14 0.03 -0.06 -0.04 2.97 3.04 1xmdA1 CYS 324 H -0.04 0.51 0.24 -0.55 8.50 8.66 1xmdA1 CYS 324 HA -0.04 0.24 0.85 -0.75 4.58 4.88 1xmdA1 CYS 324 HB2 0.01 0.00 -0.13 -0.04 2.97 2.81 1xmdA1 CYS 324 HB3 -0.02 -0.08 0.06 -0.04 2.97 2.89 1xmdA1 CYS 325 H -0.40 0.62 0.23 -0.55 8.50 8.40 1xmdA1 CYS 325 HA -0.11 0.24 0.94 -0.75 4.58 4.91 1xmdA1 CYS 325 HB2 -1.58 -0.14 -0.05 -0.04 2.97 1.16 1xmdA1 CYS 325 HB3 -0.11 0.48 0.17 -0.04 2.97 3.47 1xmdA1 ASP 326 H -0.04 0.35 0.20 -0.55 8.40 8.36 1xmdA1 ASP 326 HA -0.04 0.02 0.51 -0.75 4.63 4.37 1xmdA1 ASP 326 HB2 0.02 0.22 -0.13 -0.04 2.71 2.77 1xmdA1 ASP 326 HB3 -0.00 -0.03 -0.03 -0.04 2.70 2.59 1xmdA1 HIS 327 H 0.08 0.15 0.07 -0.55 8.41 8.17 1xmdA1 HIS 327 HA 0.21 0.17 0.45 -0.75 4.63 4.71 1xmdA1 HIS 327 HB2 0.15 0.18 0.02 -0.04 3.26 3.57 1xmdA1 HIS 327 HB3 0.01 -0.02 -0.10 -0.04 3.20 3.05 1xmdA1 HIS 327 HD2 0.23 0.18 -0.02 -0.04 6.97 7.32 1xmdA1 HIS 327 HE1 0.16 -0.19 -0.02 -0.04 7.75 7.65 1xmdA1 ALA 328 H -0.11 -0.00 -0.33 -0.55 8.40 7.41 1xmdA1 ALA 328 HA -1.17 0.05 0.26 -0.75 4.34 2.73 1xmdA1 ALA 328 HB3 -0.06 -0.00 -0.06 -0.04 1.41 1.24 1xmdA1 PRO 329 HA -0.04 0.04 0.42 -0.51 4.44 4.35 1xmdA1 PRO 329 HB2 -0.27 0.02 -0.07 -0.04 2.28 1.91 1xmdA1 PRO 329 HB3 -0.12 -0.04 -0.03 -0.04 2.02 1.78 1xmdA1 PRO 329 HG2 -0.36 0.12 -0.08 -0.04 2.03 1.67 1xmdA1 PRO 329 HG3 -0.22 0.03 -0.05 -0.04 2.03 1.75 1xmdA1 PRO 329 HD2 -0.02 0.17 -0.36 -0.04 3.68 3.42 1xmdA1 PRO 329 HD3 -0.06 0.03 -0.04 -0.04 3.65 3.54 1xmdA1 TYR 330 H 0.32 0.37 -0.37 -0.55 8.29 8.06 1xmdA1 TYR 330 HA 0.03 0.02 0.39 -0.75 4.56 4.25 1xmdA1 TYR 330 HB2 -0.08 -0.21 0.11 -0.04 3.06 2.85 1xmdA1 TYR 330 HB3 -0.06 0.14 -0.13 -0.04 2.98 2.88 1xmdA1 TYR 330 HD2 -0.07 0.07 -0.11 -0.04 7.15 7.00 1xmdA1 TYR 330 HE2 -0.14 0.05 -0.15 -0.04 6.85 6.56 1xmdA1 ASP 331 H 0.04 0.03 0.09 -0.55 8.40 8.02 1xmdA1 ASP 331 HA 0.03 0.30 0.74 -0.75 4.63 4.95 1xmdA1 ASP 331 HB2 -0.03 -0.07 0.03 -0.04 2.71 2.60 1xmdA1 ASP 331 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.68 1xmdA1 ALA 332 H -0.56 0.19 0.07 -0.55 8.40 7.56 1xmdA1 ALA 332 HA -0.93 0.15 0.25 -0.75 4.34 3.05 1xmdA1 ALA 332 HB3 -0.84 0.04 -0.01 -0.04 1.41 0.55 1xmdA1 MET 333 H -0.25 0.09 -0.30 -0.55 8.47 7.46 1xmdA1 MET 333 HA -0.16 0.07 0.27 -0.75 4.52 3.95 1xmdA1 MET 333 HB2 -0.12 0.01 -0.00 -0.04 2.15 2.00 1xmdA1 MET 333 HB3 -0.03 0.05 -0.04 -0.04 2.03 1.97 1xmdA1 MET 333 HG2 -0.09 -0.02 -0.02 -0.04 2.63 2.46 1xmdA1 MET 333 HG3 -0.03 0.03 -0.03 -0.04 2.56 2.48 1xmdA1 MET 333 HE3 -0.02 -0.00 -0.06 -0.04 2.10 1.98 1xmdA1 VAL 334 H -0.42 0.28 -0.27 -0.55 8.24 7.28 1xmdA1 VAL 334 HA -0.59 0.06 0.38 -0.75 4.13 3.22 1xmdA1 VAL 334 HB -0.63 0.11 -0.03 -0.04 2.12 1.52 1xmdA1 VAL 334 HG13 -0.41 0.02 -0.20 -0.04 0.97 0.34 1xmdA1 VAL 334 HG23 -0.93 0.01 -0.25 -0.04 0.95 -0.27 1xmdA1 VAL 335 H -0.40 0.23 -0.21 -0.55 8.24 7.31 1xmdA1 VAL 335 HA -0.31 0.05 0.34 -0.75 4.13 3.45 1xmdA1 VAL 335 HB -0.05 0.09 -0.00 -0.04 2.12 2.11 1xmdA1 VAL 335 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 1xmdA1 VAL 335 HG23 -0.14 0.02 -0.08 -0.04 0.95 0.71 1xmdA1 VAL 336 H -0.17 0.51 -0.21 -0.55 8.24 7.81 1xmdA1 VAL 336 HA -0.06 0.03 0.33 -0.75 4.13 3.67 1xmdA1 VAL 336 HB -0.09 0.06 0.08 -0.04 2.12 2.12 1xmdA1 VAL 336 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.76 1xmdA1 VAL 336 HG23 -0.13 0.05 -0.12 -0.04 0.95 0.71 1xmdA1 ASN 337 H -0.03 0.53 -0.27 -0.55 8.53 8.20 1xmdA1 ASN 337 HA 0.14 -0.01 0.41 -0.75 4.76 4.54 1xmdA1 ASN 337 HB2 0.20 0.21 0.22 -0.04 2.88 3.48 1xmdA1 ASN 337 HB3 0.39 -0.03 -0.02 -0.04 2.79 3.10 1xmdA1 ASN 337 HD21 0.23 -0.11 -0.03 -0.04 7.03 7.07 1xmdA1 ASN 337 HD22 0.12 0.66 0.09 -0.04 7.74 8.56 1xmdA1 ILE 338 H -0.20 0.46 -0.08 -0.55 8.25 7.88 1xmdA1 ILE 338 HA -0.74 0.04 0.49 -0.75 4.18 3.21 1xmdA1 ILE 338 HB -0.91 0.03 0.06 -0.04 1.89 1.03 1xmdA1 ILE 338 HG12 -0.21 -0.04 -0.15 -0.04 1.49 1.05 1xmdA1 ILE 338 HG13 -0.88 -0.04 0.06 -0.04 1.21 0.31 1xmdA1 ILE 338 HG23 -0.44 0.03 0.02 -0.04 0.93 0.49 1xmdA1 ILE 338 HD13 -0.21 0.01 -0.02 -0.04 0.88 0.61 1xmdA1 ALA 339 H -0.08 0.63 -0.20 -0.55 8.40 8.21 1xmdA1 ALA 339 HA 0.06 -0.01 0.34 -0.75 4.34 3.98 1xmdA1 ALA 339 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1xmdA1 HIS 340 H 0.12 0.64 -0.15 -0.55 8.41 8.48 1xmdA1 HIS 340 HA 0.01 0.03 0.44 -0.75 4.63 4.35 1xmdA1 HIS 340 HB2 -0.00 0.05 0.14 -0.04 3.26 3.41 1xmdA1 HIS 340 HB3 0.05 0.10 0.15 -0.04 3.20 3.46 1xmdA1 HIS 340 HD2 0.06 0.03 -0.10 -0.04 6.97 6.92 1xmdA1 HIS 340 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 1xmdA1 TYR 341 H 0.17 0.57 -0.18 -0.55 8.29 8.30 1xmdA1 TYR 341 HA -0.07 -0.01 0.41 -0.75 4.56 4.14 1xmdA1 TYR 341 HB2 0.23 0.03 0.13 -0.04 3.06 3.41 1xmdA1 TYR 341 HB3 -0.08 0.13 0.23 -0.04 2.98 3.22 1xmdA1 TYR 341 HD2 0.10 0.03 -0.07 -0.04 7.15 7.16 1xmdA1 TYR 341 HE2 0.10 0.11 -0.04 -0.04 6.85 6.98 1xmdA1 VAL 342 H 0.08 0.65 -0.19 -0.55 8.24 8.23 1xmdA1 VAL 342 HA -0.31 -0.01 0.39 -0.75 4.13 3.44 1xmdA1 VAL 342 HB 0.13 0.16 0.11 -0.04 2.12 2.48 1xmdA1 VAL 342 HG13 -0.02 -0.03 -0.10 -0.04 0.97 0.78 1xmdA1 VAL 342 HG23 0.21 0.04 -0.05 -0.04 0.95 1.10 1xmdA1 ASP 343 H -0.04 0.50 -0.25 -0.55 8.40 8.06 1xmdA1 ASP 343 HA -0.03 -0.05 0.36 -0.75 4.63 4.15 1xmdA1 ASP 343 HB2 0.08 0.13 0.11 -0.04 2.71 2.99 1xmdA1 ASP 343 HB3 -0.13 0.14 0.10 -0.04 2.70 2.76 1xmdA1 GLU 344 H -0.37 0.60 -0.20 -0.55 8.60 8.09 1xmdA1 GLU 344 HA -0.25 0.00 0.45 -0.75 4.29 3.74 1xmdA1 GLU 344 HB2 -0.36 0.20 0.19 -0.04 2.09 2.08 1xmdA1 GLU 344 HB3 -0.24 -0.05 -0.02 -0.04 1.99 1.64 1xmdA1 GLU 344 HG2 -0.19 -0.06 0.03 -0.04 2.34 2.09 1xmdA1 GLU 344 HG3 -0.61 0.06 0.01 -0.04 2.34 1.76 1xmdA1 ARG 345 H -0.51 0.51 -0.13 -0.55 8.46 7.78 1xmdA1 ARG 345 HA -0.33 0.01 0.41 -0.75 4.34 3.68 1xmdA1 ARG 345 HB2 -1.01 0.13 0.17 -0.04 1.90 1.15 1xmdA1 ARG 345 HB3 -0.99 -0.06 0.03 -0.04 1.80 0.74 1xmdA1 ARG 345 HG2 -1.01 0.32 0.10 -0.04 1.67 1.04 1xmdA1 ARG 345 HG3 -0.78 -0.05 -0.01 -0.04 1.67 0.78 1xmdA1 ARG 345 HD2 -0.33 -0.00 -0.02 -0.04 3.22 2.83 1xmdA1 ARG 345 HD3 -0.11 -0.03 0.01 -0.04 3.22 3.04 1xmdA1 VAL 346 H -0.48 0.65 -0.15 -0.55 8.24 7.70 1xmdA1 VAL 346 HA -0.36 -0.02 0.37 -0.75 4.13 3.37 1xmdA1 VAL 346 HB -0.42 0.13 0.11 -0.04 2.12 1.89 1xmdA1 VAL 346 HG13 -0.89 -0.03 -0.09 -0.04 0.97 -0.08 1xmdA1 VAL 346 HG23 -1.02 0.06 -0.02 -0.04 0.95 -0.08 1xmdA1 LEU 347 H -0.25 0.48 -0.25 -0.55 8.37 7.79 1xmdA1 LEU 347 HA 0.08 -0.01 0.50 -0.75 4.35 4.17 1xmdA1 LEU 347 HB2 -0.20 0.13 0.21 -0.04 1.64 1.74 1xmdA1 LEU 347 HB3 -0.12 -0.04 -0.00 -0.04 1.64 1.44 1xmdA1 LEU 347 HG -0.67 0.05 0.04 -0.04 1.64 1.03 1xmdA1 LEU 347 HD13 -0.26 -0.01 -0.06 -0.04 0.93 0.57 1xmdA1 LEU 347 HD23 -0.54 -0.02 0.01 -0.04 0.89 0.29 1xmdA1 GLU 348 H -0.17 0.59 -0.06 -0.55 8.60 8.41 1xmdA1 GLU 348 HA -0.08 0.03 0.46 -0.75 4.29 3.95 1xmdA1 GLU 348 HB2 -0.11 0.07 0.12 -0.04 2.09 2.14 1xmdA1 GLU 348 HB3 -0.07 -0.06 0.05 -0.04 1.99 1.88 1xmdA1 GLU 348 HG2 -0.08 -0.07 0.04 -0.04 2.34 2.19 1xmdA1 GLU 348 HG3 -0.14 0.39 0.10 -0.04 2.34 2.64 1xmdA1 THR 349 H -0.15 0.41 -0.20 -0.55 8.28 7.79 1xmdA1 THR 349 HA -0.09 0.15 0.75 -0.75 4.39 4.45 1xmdA1 THR 349 HB 0.03 0.19 0.25 -0.04 4.32 4.74 1xmdA1 THR 349 HG23 0.10 -0.01 0.02 -0.04 1.22 1.29 1xmdA1 GLU 350 H -0.37 0.29 -0.48 -0.55 8.60 7.48 1xmdA1 GLU 350 HA -2.06 0.03 0.33 -0.75 4.29 1.84 1xmdA1 GLU 350 HB2 -0.27 0.17 -0.09 -0.04 2.09 1.85 1xmdA1 GLU 350 HB3 -0.50 -0.04 0.21 -0.04 1.99 1.61 1xmdA1 GLU 350 HG2 -0.36 -0.01 0.03 -0.04 2.34 1.95 1xmdA1 GLU 350 HG3 -0.25 0.07 -0.19 -0.04 2.34 1.93 1xmdA1 GLY 351 H -0.32 0.43 -0.10 -0.55 8.43 7.89 1xmdA1 GLY 351 HA2 -0.23 -0.09 0.25 -0.51 4.01 3.44 1xmdA1 GLY 351 HA3 -0.04 0.03 0.31 -0.51 4.01 3.80 1xmdA1 ARG 352 H 0.04 0.34 -0.35 -0.55 8.46 7.94 1xmdA1 ARG 352 HA 0.25 0.12 0.85 -0.75 4.34 4.81 1xmdA1 ARG 352 HB2 0.01 0.14 -0.08 -0.04 1.90 1.93 1xmdA1 ARG 352 HB3 0.07 -0.06 -0.05 -0.04 1.80 1.72 1xmdA1 ARG 352 HG2 0.13 -0.05 -0.06 -0.04 1.67 1.65 1xmdA1 ARG 352 HG3 0.10 0.24 -0.43 -0.04 1.67 1.53 1xmdA1 ARG 352 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.18 1xmdA1 ARG 352 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1xmdA1 TRP 353 H 0.26 0.22 0.12 -0.55 7.97 8.01 1xmdA1 TRP 353 HA -0.04 0.11 0.82 -0.75 4.62 4.75 1xmdA1 TRP 353 HB2 -0.12 0.01 0.03 -0.04 3.23 3.12 1xmdA1 TRP 353 HB3 -0.06 0.02 0.16 -0.04 3.23 3.30 1xmdA1 TRP 353 HD1 -0.10 0.02 -0.08 -0.04 7.22 7.02 1xmdA1 TRP 353 HE1 -0.14 0.66 -0.24 -0.04 10.20 10.44 1xmdA1 TRP 353 HE3 -0.34 0.08 0.08 -0.04 7.59 7.37 1xmdA1 TRP 353 HZ2 -0.22 0.00 0.02 -0.04 7.44 7.21 1xmdA1 TRP 353 HZ3 -0.41 0.06 0.03 -0.04 7.13 6.77 1xmdA1 TRP 353 HH2 -0.32 0.03 0.05 -0.04 7.19 6.90 1xmdA1 LYS 354 H -0.60 0.17 0.08 -0.55 8.42 7.51 1xmdA1 LYS 354 HA -0.38 0.25 0.91 -0.75 4.32 4.35 1xmdA1 LYS 354 HB2 -0.28 -0.00 0.06 -0.04 1.87 1.61 1xmdA1 LYS 354 HB3 -0.22 -0.01 0.16 -0.04 1.79 1.67 1xmdA1 LYS 354 HG2 -0.12 0.04 -0.22 -0.04 1.46 1.12 1xmdA1 LYS 354 HG3 -0.12 0.02 -0.37 -0.04 1.46 0.94 1xmdA1 LYS 354 HD2 -0.11 0.01 -0.03 -0.04 1.69 1.53 1xmdA1 LYS 354 HD3 -0.10 -0.05 -0.02 -0.04 1.68 1.47 1xmdA1 LYS 354 HE2 -0.06 -0.04 -0.08 -0.04 2.99 2.78 1xmdA1 LYS 354 HE3 -0.07 0.20 -0.08 -0.04 2.99 3.00 1xmdA1 GLY 355 H -2.76 0.03 -0.19 -0.55 8.43 4.97 1xmdA1 GLY 355 HA2 -0.55 0.18 0.74 -0.51 4.01 3.88 1xmdA1 GLY 355 HA3 -1.27 -0.02 0.35 -0.51 4.01 2.56 1xmdA1 SER 356 H 0.04 0.08 0.14 -0.55 8.46 8.17 1xmdA1 SER 356 HA 0.03 0.04 0.39 -0.75 4.49 4.20 1xmdA1 SER 356 HB2 0.07 0.05 0.15 -0.04 3.95 4.18 1xmdA1 SER 356 HB3 0.18 0.04 0.13 -0.04 3.93 4.23 1xmdA1 GLU 357 H 0.07 0.09 0.18 -0.55 8.60 8.41 1xmdA1 GLU 357 HA 0.19 0.20 0.73 -0.75 4.29 4.67 1xmdA1 GLU 357 HB2 0.05 -0.05 0.07 -0.04 2.09 2.11 1xmdA1 GLU 357 HB3 0.05 -0.00 0.11 -0.04 1.99 2.11 1xmdA1 GLU 357 HG2 0.14 0.06 -0.02 -0.04 2.34 2.48 1xmdA1 GLU 357 HG3 0.05 0.05 -0.03 -0.04 2.34 2.37 1xmdA1 LYS 358 H 0.07 -0.07 -0.13 -0.55 8.42 7.74 1xmdA1 LYS 358 HA 0.01 0.07 0.37 -0.75 4.32 4.02 1xmdA1 LYS 358 HB2 0.04 -0.01 -0.02 -0.04 1.87 1.84 1xmdA1 LYS 358 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 1xmdA1 LYS 358 HG2 0.04 -0.12 0.08 -0.04 1.46 1.42 1xmdA1 LYS 358 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1xmdA1 LYS 358 HD2 0.02 0.04 -0.01 -0.04 1.69 1.69 1xmdA1 LYS 358 HD3 0.02 -0.00 -0.08 -0.04 1.68 1.58 1xmdA1 LYS 358 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1xmdA1 LYS 358 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1xmdA1 VAL 359 H -0.01 0.18 0.06 -0.55 8.24 7.92 1xmdA1 VAL 359 HA -0.06 0.09 0.85 -0.75 4.13 4.26 1xmdA1 VAL 359 HB -0.04 -0.03 0.16 -0.04 2.12 2.17 1xmdA1 VAL 359 HG13 -0.09 0.03 -0.07 -0.04 0.97 0.80 1xmdA1 VAL 359 HG23 -0.06 0.03 -0.25 -0.04 0.95 0.63 1xmdA1 ARG 360 H -0.03 0.10 -0.04 -0.55 8.46 7.94 1xmdA1 ARG 360 HA -0.00 0.04 0.32 -0.75 4.34 3.95 1xmdA1 ARG 360 HB2 -0.03 0.01 -0.06 -0.04 1.90 1.79 1xmdA1 ARG 360 HB3 0.08 -0.00 0.00 -0.04 1.80 1.84 1xmdA1 ARG 360 HG2 0.07 0.01 -0.02 -0.04 1.67 1.68 1xmdA1 ARG 360 HG3 0.04 -0.05 -0.06 -0.04 1.67 1.57 1xmdA1 ARG 360 HD2 0.25 0.02 -0.07 -0.04 3.22 3.38 1xmdA1 ARG 360 HD3 0.11 0.01 -0.05 -0.04 3.22 3.25 1xmdA1 ASP 361 H 0.00 0.10 0.07 -0.55 8.40 8.03 1xmdA1 ASP 361 HA -0.08 0.18 0.64 -0.75 4.63 4.62 1xmdA1 ASP 361 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.74 1xmdA1 ASP 361 HB3 0.01 -0.03 0.21 -0.04 2.70 2.85 1xmdA1 ILE 362 H -0.18 0.35 0.09 -0.55 8.25 7.96 1xmdA1 ILE 362 HA -0.30 0.15 0.84 -0.75 4.18 4.11 1xmdA1 ILE 362 HB -0.22 0.09 -0.01 -0.04 1.89 1.71 1xmdA1 ILE 362 HG12 -0.20 0.03 0.04 -0.04 1.49 1.32 1xmdA1 ILE 362 HG13 -0.20 0.10 -0.16 -0.04 1.21 0.91 1xmdA1 ILE 362 HG23 -0.67 -0.03 -0.25 -0.04 0.93 -0.07 1xmdA1 ILE 362 HD13 -0.17 0.00 -0.06 -0.04 0.88 0.61 1xmdA1 PRO 363 HA -0.08 -0.03 0.39 -0.51 4.44 4.21 1xmdA1 PRO 363 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 1xmdA1 PRO 363 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1xmdA1 PRO 363 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1xmdA1 PRO 363 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1xmdA1 PRO 363 HD2 -0.04 0.11 0.20 -0.04 3.68 3.91 1xmdA1 PRO 363 HD3 -0.04 0.16 0.25 -0.04 3.65 3.98 1xmdA1 LEU 364 H -0.14 0.02 0.16 -0.55 8.37 7.87 1xmdA1 LEU 364 HA -0.34 0.14 0.57 -0.75 4.35 3.97 1xmdA1 LEU 364 HB2 -0.24 -0.08 0.10 -0.04 1.64 1.39 1xmdA1 LEU 364 HB3 -0.67 0.11 0.05 -0.04 1.64 1.09 1xmdA1 LEU 364 HG -0.27 -0.00 0.03 -0.04 1.64 1.36 1xmdA1 LEU 364 HD13 -0.22 -0.01 0.01 -0.04 0.93 0.67 1xmdA1 LEU 364 HD23 -0.83 0.01 0.02 -0.04 0.89 0.04 1xmdA1 PRO 365 HA 0.14 0.15 0.51 -0.51 4.44 4.74 1xmdA1 PRO 365 HB2 0.18 -0.03 0.01 -0.04 2.28 2.41 1xmdA1 PRO 365 HB3 0.27 0.00 -0.06 -0.04 2.02 2.20 1xmdA1 PRO 365 HG2 -0.16 0.09 0.08 -0.04 2.03 2.00 1xmdA1 PRO 365 HG3 -0.52 0.04 0.03 -0.04 2.03 1.54 1xmdA1 PRO 365 HD2 -0.64 0.07 0.19 -0.04 3.68 3.26 1xmdA1 PRO 365 HD3 -0.42 0.15 0.24 -0.04 3.65 3.58 1xmdA1 GLU 366 H 0.15 0.48 0.39 -0.55 8.60 9.07 1xmdA1 GLU 366 HA 0.12 0.10 0.78 -0.75 4.29 4.54 1xmdA1 GLU 366 HB2 0.03 -0.03 0.15 -0.04 2.09 2.19 1xmdA1 GLU 366 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1xmdA1 GLU 366 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1xmdA1 GLU 366 HG3 0.03 0.10 0.07 -0.04 2.34 2.50 1xmdA1 GLU 367 H 0.10 0.13 0.19 -0.55 8.60 8.47 1xmdA1 GLU 367 HA -0.41 0.18 0.82 -0.75 4.29 4.13 1xmdA1 GLU 367 HB2 -0.12 0.03 0.06 -0.04 2.09 2.01 1xmdA1 GLU 367 HB3 -0.05 -0.06 0.13 -0.04 1.99 1.98 1xmdA1 GLU 367 HG2 -0.22 -0.10 -0.35 -0.04 2.34 1.62 1xmdA1 GLU 367 HG3 -0.71 0.17 0.03 -0.04 2.34 1.79 1xmdA1 LEU 368 H -0.30 0.85 0.32 -0.55 8.37 8.69 1xmdA1 LEU 368 HA -0.20 0.09 0.70 -0.75 4.35 4.18 1xmdA1 LEU 368 HB2 -0.09 -0.04 0.13 -0.04 1.64 1.60 1xmdA1 LEU 368 HB3 -0.35 -0.04 -0.03 -0.04 1.64 1.18 1xmdA1 LEU 368 HG -0.09 0.04 -0.22 -0.04 1.64 1.32 1xmdA1 LEU 368 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.68 1xmdA1 LEU 368 HD23 -0.15 0.00 -0.16 -0.04 0.89 0.54 1xmdA1 VAL 369 H -0.17 0.25 0.04 -0.55 8.24 7.82 1xmdA1 VAL 369 HA -0.02 0.11 0.81 -0.75 4.13 4.27 1xmdA1 VAL 369 HB -0.06 -0.02 0.14 -0.04 2.12 2.13 1xmdA1 VAL 369 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1xmdA1 VAL 369 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.78 1xmdA1 PHE 370 H 0.29 0.16 0.15 -0.55 8.34 8.38 1xmdA1 PHE 370 HA 0.02 0.08 0.56 -0.75 4.62 4.52 1xmdA1 PHE 370 HB2 0.04 -0.05 0.05 -0.04 3.15 3.15 1xmdA1 PHE 370 HB3 0.06 0.09 -0.06 -0.04 3.06 3.10 1xmdA1 PHE 370 HD2 0.06 0.04 0.03 -0.04 7.28 7.36 1xmdA1 PHE 370 HE2 0.09 0.07 -0.06 -0.04 7.38 7.44 1xmdA1 PHE 370 HZ 0.06 0.06 -0.24 -0.04 7.32 7.15 1xmdA1 THR 371 H 0.13 0.13 0.16 -0.55 8.28 8.15 1xmdA1 THR 371 HA 0.07 0.11 0.67 -0.75 4.39 4.48 1xmdA1 THR 371 HB 0.06 -0.01 0.10 -0.04 4.32 4.43 1xmdA1 THR 371 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1xmdA1 VAL 372 H 0.07 0.23 0.21 -0.55 8.24 8.20 1xmdA1 VAL 372 HA 0.11 0.19 0.90 -0.75 4.13 4.58 1xmdA1 VAL 372 HB 0.07 -0.12 0.12 -0.04 2.12 2.15 1xmdA1 VAL 372 HG13 0.10 0.03 -0.34 -0.04 0.97 0.72 1xmdA1 VAL 372 HG23 0.06 0.02 -0.09 -0.04 0.95 0.91 1xmdA1 ASP 373 H 0.11 0.06 0.20 -0.55 8.40 8.21 1xmdA1 ASP 373 HA 0.06 0.28 0.73 -0.75 4.63 4.94 1xmdA1 ASP 373 HB2 0.08 -0.10 0.23 -0.04 2.71 2.88 1xmdA1 ASP 373 HB3 0.08 0.20 -0.05 -0.04 2.70 2.90 1xmdA1 GLU 374 H 0.05 0.22 0.17 -0.55 8.60 8.49 1xmdA1 GLU 374 HA 0.02 0.15 0.44 -0.75 4.29 4.14 1xmdA1 GLU 374 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 1xmdA1 GLU 374 HB3 0.02 -0.02 0.12 -0.04 1.99 2.08 1xmdA1 GLU 374 HG2 -0.00 -0.00 -0.16 -0.04 2.34 2.14 1xmdA1 GLU 374 HG3 0.00 0.03 0.05 -0.04 2.34 2.39 1xmdA1 LYS 375 H 0.04 0.07 -0.12 -0.55 8.42 7.85 1xmdA1 LYS 375 HA -0.07 0.14 0.43 -0.75 4.32 4.07 1xmdA1 LYS 375 HB2 -0.05 0.02 0.10 -0.04 1.87 1.90 1xmdA1 LYS 375 HB3 -0.17 -0.05 0.08 -0.04 1.79 1.60 1xmdA1 LYS 375 HG2 -0.20 0.02 0.02 -0.04 1.46 1.26 1xmdA1 LYS 375 HG3 -0.40 0.05 -0.01 -0.04 1.46 1.06 1xmdA1 LYS 375 HD2 -1.12 0.01 -0.14 -0.04 1.69 0.39 1xmdA1 LYS 375 HD3 -0.30 -0.05 -0.46 -0.04 1.68 0.83 1xmdA1 LYS 375 HE2 -0.47 0.03 -0.05 -0.04 2.99 2.46 1xmdA1 LYS 375 HE3 -0.35 0.03 -0.08 -0.04 2.99 2.55 1xmdA1 ILE 376 H 0.05 0.04 -0.10 -0.55 8.25 7.69 1xmdA1 ILE 376 HA -0.01 0.09 0.38 -0.75 4.18 3.89 1xmdA1 ILE 376 HB 0.10 -0.18 0.19 -0.04 1.89 1.95 1xmdA1 ILE 376 HG12 0.36 -0.09 0.06 -0.04 1.49 1.78 1xmdA1 ILE 376 HG13 0.22 0.13 0.09 -0.04 1.21 1.61 1xmdA1 ILE 376 HG23 0.05 0.05 -0.15 -0.04 0.93 0.84 1xmdA1 ILE 376 HD13 0.24 0.01 0.02 -0.04 0.88 1.11 1xmdA1 LEU 377 H 0.02 0.44 -0.19 -0.55 8.37 8.10 1xmdA1 LEU 377 HA -0.01 0.08 0.39 -0.75 4.35 4.06 1xmdA1 LEU 377 HB2 0.00 0.06 0.08 -0.04 1.64 1.74 1xmdA1 LEU 377 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 1xmdA1 LEU 377 HG 0.03 0.27 0.08 -0.04 1.64 1.98 1xmdA1 LEU 377 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1xmdA1 LEU 377 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1xmdA1 ASN 378 H -0.02 0.40 -0.37 -0.55 8.53 7.99 1xmdA1 ASN 378 HA -0.02 0.04 0.55 -0.75 4.76 4.57 1xmdA1 ASN 378 HB2 -0.04 0.15 0.23 -0.04 2.88 3.18 1xmdA1 ASN 378 HB3 -0.03 -0.06 0.04 -0.04 2.79 2.69 1xmdA1 ASN 378 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 1xmdA1 ASN 378 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 1xmdA1 ASP 379 H -0.04 0.44 -0.07 -0.55 8.40 8.17 1xmdA1 ASP 379 HA -0.04 0.02 0.48 -0.75 4.63 4.34 1xmdA1 ASP 379 HB2 -0.02 0.16 0.23 -0.04 2.71 3.03 1xmdA1 ASP 379 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.63 1xmdA1 VAL 380 H -0.04 0.60 -0.01 -0.55 8.24 8.24 1xmdA1 VAL 380 HA -0.10 -0.01 0.31 -0.75 4.13 3.58 1xmdA1 VAL 380 HB -0.04 0.07 0.15 -0.04 2.12 2.25 1xmdA1 VAL 380 HG13 -0.07 0.07 -0.08 -0.04 0.97 0.85 1xmdA1 VAL 380 HG23 -0.07 0.03 -0.06 -0.04 0.95 0.81 1xmdA1 SER 381 H -0.03 0.52 -0.23 -0.55 8.46 8.17 1xmdA1 SER 381 HA -0.03 0.00 0.39 -0.75 4.49 4.10 1xmdA1 SER 381 HB2 -0.02 0.04 0.14 -0.04 3.95 4.06 1xmdA1 SER 381 HB3 -0.02 0.09 0.17 -0.04 3.93 4.13 1xmdA1 GLN 382 H -0.03 0.45 -0.34 -0.55 8.47 7.99 1xmdA1 GLN 382 HA -0.02 -0.00 0.47 -0.75 4.36 4.05 1xmdA1 GLN 382 HB2 -0.03 0.15 0.18 -0.04 2.15 2.41 1xmdA1 GLN 382 HB3 -0.03 0.07 0.15 -0.04 2.02 2.17 1xmdA1 GLN 382 HG2 -0.02 -0.04 -0.04 -0.04 2.40 2.25 1xmdA1 GLN 382 HG3 -0.02 -0.03 0.06 -0.04 2.39 2.36 1xmdA1 GLN 382 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 1xmdA1 GLN 382 HE22 -0.03 0.06 -0.00 -0.04 7.69 7.68 1xmdA1 ALA 383 H -0.06 0.69 -0.08 -0.55 8.40 8.41 1xmdA1 ALA 383 HA -0.06 -0.05 0.35 -0.75 4.34 3.83 1xmdA1 ALA 383 HB3 -0.14 0.07 -0.02 -0.04 1.41 1.28 1xmdA1 LYS 384 H -0.06 0.58 -0.10 -0.55 8.42 8.28 1xmdA1 LYS 384 HA -0.03 0.01 0.38 -0.75 4.32 3.92 1xmdA1 LYS 384 HB2 -0.02 0.11 0.12 -0.04 1.87 2.04 1xmdA1 LYS 384 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 1xmdA1 LYS 384 HG2 -0.07 -0.13 0.02 -0.04 1.46 1.24 1xmdA1 LYS 384 HG3 -0.07 0.30 0.07 -0.04 1.46 1.72 1xmdA1 LYS 384 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.64 1xmdA1 LYS 384 HD3 -0.02 -0.06 -0.00 -0.04 1.68 1.55 1xmdA1 LYS 384 HE2 -0.05 -0.15 -0.02 -0.04 2.99 2.74 1xmdA1 LYS 384 HE3 -0.05 0.09 -0.08 -0.04 2.99 2.91 1xmdA1 ALA 385 H -0.01 0.47 -0.21 -0.55 8.40 8.10 1xmdA1 ALA 385 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 1xmdA1 ALA 385 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1xmdA1 GLN 386 H -0.00 0.60 -0.10 -0.55 8.47 8.42 1xmdA1 GLN 386 HA -0.01 0.00 0.52 -0.75 4.36 4.13 1xmdA1 GLN 386 HB2 -0.01 -0.06 0.09 -0.04 2.15 2.13 1xmdA1 GLN 386 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 1xmdA1 GLN 386 HG2 -0.02 -0.14 0.03 -0.04 2.40 2.23 1xmdA1 GLN 386 HG3 -0.00 0.34 0.26 -0.04 2.39 2.94 1xmdA1 GLN 386 HE21 0.04 0.40 -0.11 -0.04 6.97 7.27 1xmdA1 GLN 386 HE22 -0.01 0.10 -0.05 -0.04 7.69 7.69 1xmdA1 HIS 387 H 0.09 0.58 -0.08 -0.55 8.41 8.45 1xmdA1 HIS 387 HA -0.01 0.03 0.47 -0.75 4.63 4.37 1xmdA1 HIS 387 HB2 -0.06 0.04 0.10 -0.04 3.26 3.30 1xmdA1 HIS 387 HB3 -0.04 0.02 0.17 -0.04 3.20 3.32 1xmdA1 HIS 387 HD2 -0.03 -0.05 0.04 -0.04 6.97 6.88 1xmdA1 HIS 387 HE1 0.02 0.43 -0.01 -0.04 7.75 8.14 1xmdA1 LEU 388 H 0.09 0.70 0.04 -0.55 8.37 8.65 1xmdA1 LEU 388 HA 0.03 0.05 0.39 -0.75 4.35 4.06 1xmdA1 LEU 388 HB2 0.03 0.09 0.15 -0.04 1.64 1.88 1xmdA1 LEU 388 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 1xmdA1 LEU 388 HG 0.10 0.04 0.09 -0.04 1.64 1.83 1xmdA1 LEU 388 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 1xmdA1 LEU 388 HD23 0.07 0.00 0.02 -0.04 0.89 0.94 1xmdA1 LYS 389 H 0.00 0.54 -0.19 -0.55 8.42 8.21 1xmdA1 LYS 389 HA 0.00 -0.00 0.43 -0.75 4.32 3.99 1xmdA1 LYS 389 HB2 -0.00 0.06 0.16 -0.04 1.87 2.04 1xmdA1 LYS 389 HB3 -0.01 0.05 0.18 -0.04 1.79 1.96 1xmdA1 LYS 389 HG2 -0.02 0.00 -0.18 -0.04 1.46 1.23 1xmdA1 LYS 389 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.40 1xmdA1 LYS 389 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1xmdA1 LYS 389 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1xmdA1 LYS 389 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 1xmdA1 LYS 389 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1xmdA1 ALA 390 H -0.03 0.62 -0.08 -0.55 8.40 8.36 1xmdA1 ALA 390 HA -0.04 -0.03 0.44 -0.75 4.34 3.96 1xmdA1 ALA 390 HB3 -0.05 0.01 0.14 -0.04 1.41 1.46 1xmdA1 ALA 391 H -0.10 0.72 -0.09 -0.55 8.40 8.38 1xmdA1 ALA 391 HA 0.10 0.02 0.40 -0.75 4.34 4.11 1xmdA1 ALA 391 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 1xmdA1 SER 392 H 0.03 0.47 -0.32 -0.55 8.46 8.09 1xmdA1 SER 392 HA 0.05 -0.01 0.41 -0.75 4.49 4.18 1xmdA1 SER 392 HB2 0.03 -0.13 0.14 -0.04 3.95 3.95 1xmdA1 SER 392 HB3 0.03 0.16 0.18 -0.04 3.93 4.25 1xmdA1 ASP 393 H 0.16 0.41 -0.58 -0.55 8.40 7.84 1xmdA1 ASP 393 HA 0.14 0.07 0.70 -0.75 4.63 4.78 1xmdA1 ASP 393 HB2 0.09 0.03 0.09 -0.04 2.71 2.88 1xmdA1 ASP 393 HB3 0.24 0.23 0.12 -0.04 2.70 3.24 1xmdA1 LEU 394 H 0.16 0.54 -0.26 -0.55 8.37 8.27 1xmdA1 LEU 394 HA -0.13 0.09 0.74 -0.75 4.35 4.30 1xmdA1 LEU 394 HB2 0.03 0.03 0.13 -0.04 1.64 1.78 1xmdA1 LEU 394 HB3 -0.01 0.05 0.12 -0.04 1.64 1.76 1xmdA1 LEU 394 HG -0.19 -0.08 -0.22 -0.04 1.64 1.12 1xmdA1 LEU 394 HD13 -0.85 0.01 0.02 -0.04 0.93 0.07 1xmdA1 LEU 394 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.67 1xmdA1 GLN 395 H -0.19 0.60 0.43 -0.55 8.47 8.76 1xmdA1 GLN 395 HA -0.02 0.14 0.94 -0.75 4.36 4.67 1xmdA1 GLN 395 HB2 -0.00 0.07 -0.07 -0.04 2.15 2.11 1xmdA1 GLN 395 HB3 -0.05 -0.10 0.12 -0.04 2.02 1.95 1xmdA1 GLN 395 HG2 -0.01 -0.05 -0.15 -0.04 2.40 2.15 1xmdA1 GLN 395 HG3 0.00 0.07 0.03 -0.04 2.39 2.46 1xmdA1 GLN 395 HE21 0.03 0.17 0.02 -0.04 6.97 7.15 1xmdA1 GLN 395 HE22 0.02 0.09 -0.13 -0.04 7.69 7.63 1xmdA1 ILE 396 H -0.02 0.21 0.17 -0.55 8.25 8.05 1xmdA1 ILE 396 HA -0.08 0.43 1.23 -0.75 4.18 5.01 1xmdA1 ILE 396 HB 0.01 -0.06 0.04 -0.04 1.89 1.84 1xmdA1 ILE 396 HG12 -0.04 -0.02 -0.39 -0.04 1.49 1.00 1xmdA1 ILE 396 HG13 0.03 -0.03 -0.24 -0.04 1.21 0.93 1xmdA1 ILE 396 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.64 1xmdA1 ILE 396 HD13 -0.12 0.06 -0.16 -0.04 0.88 0.63 1xmdA1 ALA 397 H -0.10 0.71 0.32 -0.55 8.40 8.79 1xmdA1 ALA 397 HA -0.05 0.09 0.86 -0.75 4.34 4.48 1xmdA1 ALA 397 HB3 -0.06 -0.01 -0.16 -0.04 1.41 1.14 1xmdA1 ALA 398 H -0.07 0.17 0.18 -0.55 8.40 8.13 1xmdA1 ALA 398 HA -0.09 0.39 1.15 -0.75 4.34 5.04 1xmdA1 ALA 398 HB3 -0.10 -0.03 0.06 -0.04 1.41 1.30 1xmdA1 SER 399 H 0.07 0.50 0.33 -0.55 8.46 8.81 1xmdA1 SER 399 HA 0.08 0.20 0.87 -0.75 4.49 4.89 1xmdA1 SER 399 HB2 0.25 -0.01 -0.07 -0.04 3.95 4.08 1xmdA1 SER 399 HB3 0.34 0.04 0.09 -0.04 3.93 4.36 1xmdA1 THR 400 H 0.23 0.21 0.25 -0.55 8.28 8.42 1xmdA1 THR 400 HA 0.24 0.20 1.15 -0.75 4.39 5.23 1xmdA1 THR 400 HB 0.14 -0.04 0.11 -0.04 4.32 4.49 1xmdA1 THR 400 HG23 0.09 -0.01 -0.20 -0.04 1.22 1.06 1xmdA1 PHE 401 H 0.18 1.02 0.43 -0.55 8.34 9.42 1xmdA1 PHE 401 HA -0.40 0.09 0.91 -0.75 4.62 4.46 1xmdA1 PHE 401 HB2 -0.67 -0.02 0.05 -0.04 3.15 2.47 1xmdA1 PHE 401 HB3 -0.06 -0.08 0.28 -0.04 3.06 3.17 1xmdA1 PHE 401 HD2 -0.60 -0.06 -0.01 -0.04 7.28 6.56 1xmdA1 PHE 401 HE2 0.07 0.00 -0.02 -0.04 7.38 7.39 1xmdA1 PHE 401 HZ 0.24 -0.04 -0.05 -0.04 7.32 7.43 1xmdA1 THR 402 H -0.45 0.13 0.08 -0.55 8.28 7.49 1xmdA1 THR 402 HA -0.25 0.31 0.84 -0.75 4.39 4.54 1xmdA1 THR 402 HB -0.15 0.04 0.07 -0.04 4.32 4.25 1xmdA1 THR 402 HG23 -0.06 0.01 -0.17 -0.04 1.22 0.95 1xmdA1 LEU 414 HA -0.04 -0.13 0.19 -0.75 4.35 3.61 1xmdA1 LEU 414 HB2 -0.10 0.01 0.08 -0.04 1.64 1.59 1xmdA1 LEU 414 HB3 -0.10 -0.01 -0.07 -0.04 1.64 1.42 1xmdA1 LEU 414 HG -0.26 0.02 0.01 -0.04 1.64 1.37 1xmdA1 LEU 414 HD13 -0.29 0.01 -0.03 -0.04 0.93 0.58 1xmdA1 LEU 414 HD23 -1.13 -0.01 -0.00 -0.04 0.89 -0.30 1xmdA1 HIS 415 H 0.36 0.05 0.06 -0.55 8.41 8.34 1xmdA1 HIS 415 HA 0.13 0.15 0.38 -0.75 4.63 4.54 1xmdA1 HIS 415 HB2 0.15 0.09 0.15 -0.04 3.26 3.62 1xmdA1 HIS 415 HB3 0.18 -0.18 0.09 -0.04 3.20 3.24 1xmdA1 HIS 415 HD2 0.10 0.07 0.04 -0.04 6.97 7.14 1xmdA1 HIS 415 HE1 0.25 0.03 0.03 -0.04 7.75 8.01 1xmdA1 PRO 416 HA 0.11 0.17 0.37 -0.51 4.44 4.58 1xmdA1 PRO 416 HB2 0.14 -0.05 0.03 -0.04 2.28 2.35 1xmdA1 PRO 416 HB3 0.26 0.10 0.04 -0.04 2.02 2.38 1xmdA1 PRO 416 HG2 0.02 0.04 0.06 -0.04 2.03 2.12 1xmdA1 PRO 416 HG3 0.01 0.17 0.09 -0.04 2.03 2.25 1xmdA1 PRO 416 HD2 -0.97 0.00 0.21 -0.04 3.68 2.88 1xmdA1 PRO 416 HD3 -0.28 0.21 0.23 -0.04 3.65 3.78 1xmdA1 ASP 417 H 0.41 0.14 -0.11 -0.55 8.40 8.28 1xmdA1 ASP 417 HA 0.15 0.12 0.40 -0.75 4.63 4.54 1xmdA1 ASP 417 HB2 0.36 0.04 0.08 -0.04 2.71 3.14 1xmdA1 ASP 417 HB3 0.39 -0.03 0.06 -0.04 2.70 3.08 1xmdA1 THR 418 H 0.27 0.09 -0.23 -0.55 8.28 7.86 1xmdA1 THR 418 HA -0.50 0.03 0.32 -0.75 4.39 3.48 1xmdA1 THR 418 HB 0.04 0.14 0.02 -0.04 4.32 4.48 1xmdA1 THR 418 HG23 -0.80 0.01 -0.06 -0.04 1.22 0.33 1xmdA1 PHE 419 H 0.21 0.48 -0.41 -0.55 8.34 8.07 1xmdA1 PHE 419 HA -0.07 0.01 0.29 -0.75 4.62 4.10 1xmdA1 PHE 419 HB2 0.26 0.15 -0.07 -0.04 3.15 3.45 1xmdA1 PHE 419 HB3 -0.02 0.15 0.05 -0.04 3.06 3.21 1xmdA1 PHE 419 HD2 0.06 -0.00 -0.17 -0.04 7.28 7.13 1xmdA1 PHE 419 HE2 0.02 -0.00 -0.10 -0.04 7.38 7.26 1xmdA1 PHE 419 HZ 0.20 0.14 0.05 -0.04 7.32 7.67 1xmdA1 ILE 420 H -0.06 0.47 -0.20 -0.55 8.25 7.91 1xmdA1 ILE 420 HA 0.04 0.05 0.42 -0.75 4.18 3.93 1xmdA1 ILE 420 HB -0.50 0.06 0.09 -0.04 1.89 1.50 1xmdA1 ILE 420 HG12 -0.66 -0.02 -0.05 -0.04 1.49 0.72 1xmdA1 ILE 420 HG13 -0.54 0.21 0.04 -0.04 1.21 0.88 1xmdA1 ILE 420 HG23 -0.58 -0.01 -0.16 -0.04 0.93 0.14 1xmdA1 ILE 420 HD13 -0.89 -0.02 -0.09 -0.04 0.88 -0.17 1xmdA1 GLN 421 H -0.26 0.53 -0.18 -0.55 8.47 8.01 1xmdA1 GLN 421 HA -0.21 0.03 0.36 -0.75 4.36 3.79 1xmdA1 GLN 421 HB2 -0.53 0.09 0.15 -0.04 2.15 1.81 1xmdA1 GLN 421 HB3 -0.28 -0.04 -0.05 -0.04 2.02 1.60 1xmdA1 GLN 421 HG2 -0.02 0.07 -0.03 -0.04 2.40 2.38 1xmdA1 GLN 421 HG3 0.01 -0.06 -0.08 -0.04 2.39 2.22 1xmdA1 GLN 421 HE21 0.16 0.03 -0.10 -0.04 6.97 7.01 1xmdA1 GLN 421 HE22 0.32 -0.02 -0.10 -0.04 7.69 7.85 1xmdA1 LEU 422 H -0.40 0.65 -0.10 -0.55 8.37 7.97 1xmdA1 LEU 422 HA -0.09 -0.00 0.44 -0.75 4.35 3.95 1xmdA1 LEU 422 HB2 -0.55 0.15 0.09 -0.04 1.64 1.28 1xmdA1 LEU 422 HB3 -0.50 -0.02 -0.01 -0.04 1.64 1.06 1xmdA1 LEU 422 HG -0.59 0.04 0.02 -0.04 1.64 1.06 1xmdA1 LEU 422 HD13 -1.02 -0.00 -0.18 -0.04 0.93 -0.31 1xmdA1 LEU 422 HD23 -0.14 -0.01 0.01 -0.04 0.89 0.70 1xmdA1 ALA 423 H -0.24 0.50 -0.28 -0.55 8.40 7.83 1xmdA1 ALA 423 HA 0.01 0.02 0.35 -0.75 4.34 3.97 1xmdA1 ALA 423 HB3 -0.21 0.05 0.04 -0.04 1.41 1.25 1xmdA1 LEU 424 H -0.24 0.50 -0.33 -0.55 8.37 7.75 1xmdA1 LEU 424 HA -0.38 0.00 0.41 -0.75 4.35 3.64 1xmdA1 LEU 424 HB2 -0.59 0.05 0.07 -0.04 1.64 1.13 1xmdA1 LEU 424 HB3 -0.28 0.16 0.12 -0.04 1.64 1.61 1xmdA1 LEU 424 HG -0.25 -0.02 -0.19 -0.04 1.64 1.14 1xmdA1 LEU 424 HD13 -0.85 -0.01 -0.03 -0.04 0.93 -0.00 1xmdA1 LEU 424 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.38 1xmdA1 GLN 425 H -0.07 0.44 -0.17 -0.55 8.47 8.13 1xmdA1 GLN 425 HA 0.03 0.00 0.39 -0.75 4.36 4.02 1xmdA1 GLN 425 HB2 0.11 0.16 0.21 -0.04 2.15 2.59 1xmdA1 GLN 425 HB3 0.07 -0.04 -0.05 -0.04 2.02 1.96 1xmdA1 GLN 425 HG2 -0.01 0.11 -0.02 -0.04 2.40 2.43 1xmdA1 GLN 425 HG3 0.04 -0.01 -0.05 -0.04 2.39 2.34 1xmdA1 GLN 425 HE21 0.02 0.34 -0.01 -0.04 6.97 7.28 1xmdA1 GLN 425 HE22 -0.01 -0.03 -0.11 -0.04 7.69 7.49 1xmdA1 LEU 426 H 0.05 0.61 -0.12 -0.55 8.37 8.37 1xmdA1 LEU 426 HA -0.20 -0.00 0.36 -0.75 4.35 3.76 1xmdA1 LEU 426 HB2 -0.46 -0.00 0.08 -0.04 1.64 1.22 1xmdA1 LEU 426 HB3 -0.07 0.11 0.12 -0.04 1.64 1.76 1xmdA1 LEU 426 HG -0.18 -0.00 -0.18 -0.04 1.64 1.23 1xmdA1 LEU 426 HD13 -0.63 -0.01 0.01 -0.04 0.93 0.26 1xmdA1 LEU 426 HD23 -0.24 -0.01 -0.03 -0.04 0.89 0.57 1xmdA1 ALA 427 H -0.10 0.55 -0.24 -0.55 8.40 8.07 1xmdA1 ALA 427 HA -0.10 0.03 0.34 -0.75 4.34 3.85 1xmdA1 ALA 427 HB3 -0.21 0.01 -0.02 -0.04 1.41 1.14 1xmdA1 TYR 428 H 0.06 0.70 -0.08 -0.55 8.29 8.43 1xmdA1 TYR 428 HA 0.01 -0.01 0.43 -0.75 4.56 4.24 1xmdA1 TYR 428 HB2 -0.05 -0.01 0.09 -0.04 3.06 3.05 1xmdA1 TYR 428 HB3 0.04 0.05 0.15 -0.04 2.98 3.18 1xmdA1 TYR 428 HD2 0.11 0.07 -0.17 -0.04 7.15 7.12 1xmdA1 TYR 428 HE2 0.12 0.07 -0.20 -0.04 6.85 6.81 1xmdA1 TYR 429 H 0.25 0.61 -0.15 -0.55 8.29 8.44 1xmdA1 TYR 429 HA 0.11 0.14 0.26 -0.75 4.56 4.31 1xmdA1 TYR 429 HB2 0.02 0.01 0.02 -0.04 3.06 3.07 1xmdA1 TYR 429 HB3 -0.09 0.12 0.10 -0.04 2.98 3.07 1xmdA1 TYR 429 HD2 -0.05 0.00 -0.31 -0.04 7.15 6.75 1xmdA1 TYR 429 HE2 -0.06 0.01 -0.15 -0.04 6.85 6.60 1xmdA1 ARG 430 H 0.04 0.58 -0.18 -0.55 8.46 8.36 1xmdA1 ARG 430 HA -0.06 0.03 0.41 -0.75 4.34 3.97 1xmdA1 ARG 430 HB2 -0.06 0.08 0.16 -0.04 1.90 2.04 1xmdA1 ARG 430 HB3 -0.06 -0.06 -0.03 -0.04 1.80 1.61 1xmdA1 ARG 430 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.58 1xmdA1 ARG 430 HG3 0.01 0.05 0.01 -0.04 1.67 1.70 1xmdA1 ARG 430 HD2 -0.05 0.00 -0.10 -0.04 3.22 3.03 1xmdA1 ARG 430 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1xmdA1 LEU 431 H -0.18 0.57 -0.07 -0.55 8.37 8.13 1xmdA1 LEU 431 HA -0.25 0.03 0.50 -0.75 4.35 3.88 1xmdA1 LEU 431 HB2 -0.27 -0.05 0.09 -0.04 1.64 1.37 1xmdA1 LEU 431 HB3 -0.45 0.05 0.13 -0.04 1.64 1.33 1xmdA1 LEU 431 HG -1.04 0.07 -0.17 -0.04 1.64 0.45 1xmdA1 LEU 431 HD13 -0.23 -0.01 0.04 -0.04 0.93 0.69 1xmdA1 LEU 431 HD23 -0.22 -0.03 -0.11 -0.04 0.89 0.49 1xmdA1 HIS 432 H -0.31 0.63 -0.08 -0.55 8.41 8.11 1xmdA1 HIS 432 HA -0.18 0.20 0.99 -0.75 4.63 4.90 1xmdA1 HIS 432 HB2 -0.77 0.12 0.04 -0.04 3.26 2.61 1xmdA1 HIS 432 HB3 -0.24 -0.06 0.09 -0.04 3.20 2.95 1xmdA1 HIS 432 HD2 -1.16 -0.03 -0.01 -0.04 6.97 5.72 1xmdA1 HIS 432 HE1 0.02 0.34 -0.17 -0.04 7.75 7.89 1xmdA1 GLY 433 H -0.22 0.38 -0.15 -0.55 8.43 7.90 1xmdA1 GLY 433 HA2 -0.33 0.06 0.34 -0.51 4.01 3.57 1xmdA1 GLY 433 HA3 -0.16 -0.02 0.38 -0.51 4.01 3.70 1xmdA1 ARG 434 H -0.10 0.21 -0.28 -0.55 8.46 7.74 1xmdA1 ARG 434 HA -0.11 0.10 0.59 -0.75 4.34 4.16 1xmdA1 ARG 434 HB2 0.10 0.01 0.06 -0.04 1.90 2.03 1xmdA1 ARG 434 HB3 0.02 0.06 -0.25 -0.04 1.80 1.59 1xmdA1 ARG 434 HG2 0.15 0.03 -0.22 -0.04 1.67 1.59 1xmdA1 ARG 434 HG3 0.32 0.03 -0.44 -0.04 1.67 1.53 1xmdA1 ARG 434 HD2 0.16 -0.05 -0.08 -0.04 3.22 3.21 1xmdA1 ARG 434 HD3 0.12 -0.02 -0.05 -0.04 3.22 3.22 1xmdA1 PRO 435 HA 0.32 0.01 0.46 -0.51 4.44 4.73 1xmdA1 PRO 435 HB2 0.07 0.05 -0.01 -0.04 2.28 2.35 1xmdA1 PRO 435 HB3 0.08 -0.04 -0.01 -0.04 2.02 2.01 1xmdA1 PRO 435 HG2 0.04 0.09 0.06 -0.04 2.03 2.18 1xmdA1 PRO 435 HG3 0.30 -0.00 -0.00 -0.04 2.03 2.29 1xmdA1 PRO 435 HD2 0.12 0.14 0.19 -0.04 3.68 4.09 1xmdA1 PRO 435 HD3 0.14 0.14 0.15 -0.04 3.65 4.04 1xmdA1 GLY 436 H 0.08 0.11 0.10 -0.55 8.43 8.17 1xmdA1 GLY 436 HA2 -0.19 0.18 0.75 -0.51 4.01 4.24 1xmdA1 GLY 436 HA3 -1.03 0.01 0.23 -0.51 4.01 2.71 1xmdA1 CYS 437 H -0.01 0.24 0.12 -0.55 8.50 8.29 1xmdA1 CYS 437 HA 0.28 0.01 0.44 -0.75 4.58 4.56 1xmdA1 CYS 437 HB2 -0.14 0.15 -0.09 -0.04 2.97 2.84 1xmdA1 CYS 437 HB3 -0.60 0.12 0.06 -0.04 2.97 2.52 1xmdA1 CYS 438 H 0.25 0.04 0.28 -0.55 8.50 8.53 1xmdA1 CYS 438 HA 0.17 0.28 1.12 -0.75 4.58 5.40 1xmdA1 CYS 438 HB2 0.01 0.13 -0.11 -0.04 2.97 2.97 1xmdA1 CYS 438 HB3 0.07 -0.19 0.09 -0.04 2.97 2.90 1xmdA1 TYR 439 H 0.02 0.85 0.41 -0.55 8.29 9.01 1xmdA1 TYR 439 HA -0.60 0.15 0.98 -0.75 4.56 4.33 1xmdA1 TYR 439 HB2 -2.06 -0.01 0.04 -0.04 3.06 0.98 1xmdA1 TYR 439 HB3 -0.37 0.05 0.32 -0.04 2.98 2.93 1xmdA1 TYR 439 HD2 -0.38 -0.00 -0.30 -0.04 7.15 6.43 1xmdA1 TYR 439 HE2 0.07 -0.03 -0.13 -0.04 6.85 6.72 1xmdA1 GLU 440 H -0.34 0.56 0.38 -0.55 8.60 8.65 1xmdA1 GLU 440 HA 0.10 0.30 0.96 -0.75 4.29 4.90 1xmdA1 GLU 440 HB2 0.08 -0.01 -0.05 -0.04 2.09 2.07 1xmdA1 GLU 440 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.98 1xmdA1 GLU 440 HG2 0.03 0.13 -0.43 -0.04 2.34 2.02 1xmdA1 GLU 440 HG3 0.10 -0.06 -0.01 -0.04 2.34 2.33 1xmdA1 THR 441 H 0.16 0.37 0.30 -0.55 8.28 8.56 1xmdA1 THR 441 HA 0.04 0.10 0.56 -0.75 4.39 4.34 1xmdA1 THR 441 HB 0.12 -0.09 0.21 -0.04 4.32 4.53 1xmdA1 THR 441 HG23 0.11 -0.03 -0.17 -0.04 1.22 1.09 1xmdA1 ALA 442 H -0.05 0.47 0.38 -0.55 8.40 8.66 1xmdA1 ALA 442 HA 0.01 0.11 0.85 -0.75 4.34 4.55 1xmdA1 ALA 442 HB3 -0.04 -0.00 -0.07 -0.04 1.41 1.26 1xmdA1 MET 443 H 0.01 0.12 0.14 -0.55 8.47 8.19 1xmdA1 MET 443 HA -0.01 0.30 0.82 -0.75 4.52 4.89 1xmdA1 MET 443 HB2 -0.04 0.05 0.13 -0.04 2.15 2.25 1xmdA1 MET 443 HB3 -0.01 -0.03 0.10 -0.04 2.03 2.05 1xmdA1 MET 443 HG2 -0.04 0.01 0.03 -0.04 2.63 2.60 1xmdA1 MET 443 HG3 -0.03 -0.03 0.14 -0.04 2.56 2.60 1xmdA1 MET 443 HE3 -0.12 0.02 -0.05 -0.04 2.10 1.91 1xmdA1 THR 444 H -0.00 0.57 -0.01 -0.55 8.28 8.28 1xmdA1 THR 444 HA 0.11 0.40 0.90 -0.75 4.39 5.06 1xmdA1 THR 444 HB 0.33 0.01 0.13 -0.04 4.32 4.75 1xmdA1 THR 444 HG23 0.07 0.03 -0.30 -0.04 1.22 0.97 1xmdA1 ARG 445 H -0.14 0.11 -0.16 -0.55 8.46 7.73 1xmdA1 ARG 445 HA -0.02 0.22 0.53 -0.75 4.34 4.32 1xmdA1 ARG 445 HB2 -0.17 -0.01 0.05 -0.04 1.90 1.73 1xmdA1 ARG 445 HB3 -0.07 -0.04 0.22 -0.04 1.80 1.87 1xmdA1 ARG 445 HG2 -0.01 0.12 0.11 -0.04 1.67 1.85 1xmdA1 ARG 445 HG3 -0.04 -0.06 0.07 -0.04 1.67 1.60 1xmdA1 ARG 445 HD2 -0.01 -0.07 0.02 -0.04 3.22 3.11 1xmdA1 ARG 445 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.11 1xmdA1 TYR 446 H -0.28 0.12 -0.55 -0.55 8.29 7.02 1xmdA1 TYR 446 HA -0.26 0.12 0.52 -0.75 4.56 4.18 1xmdA1 TYR 446 HB2 -1.27 0.05 0.02 -0.04 3.06 1.82 1xmdA1 TYR 446 HB3 -0.74 0.02 0.03 -0.04 2.98 2.26 1xmdA1 TYR 446 HD2 -0.32 0.22 0.02 -0.04 7.15 7.03 1xmdA1 TYR 446 HE2 -0.21 -0.03 -0.08 -0.04 6.85 6.50 1xmdA1 PHE 447 H -0.08 0.25 -0.13 -0.55 8.34 7.82 1xmdA1 PHE 447 HA 0.11 0.30 0.77 -0.75 4.62 5.05 1xmdA1 PHE 447 HB2 0.05 -0.07 0.01 -0.04 3.15 3.10 1xmdA1 PHE 447 HB3 0.09 0.09 -0.20 -0.04 3.06 3.00 1xmdA1 PHE 447 HD2 0.07 0.08 -0.12 -0.04 7.28 7.27 1xmdA1 PHE 447 HE2 0.07 -0.03 -0.18 -0.04 7.38 7.19 1xmdA1 PHE 447 HZ 0.03 0.18 -0.07 -0.04 7.32 7.41 1xmdA1 TYR 448 H 0.35 0.75 0.13 -0.55 8.29 8.96 1xmdA1 TYR 448 HA 0.11 -0.08 0.40 -0.75 4.56 4.24 1xmdA1 TYR 448 HB2 0.04 0.19 0.00 -0.04 3.06 3.25 1xmdA1 TYR 448 HB3 0.02 0.04 0.05 -0.04 2.98 3.05 1xmdA1 TYR 448 HD2 -0.08 0.05 -0.11 -0.04 7.15 6.97 1xmdA1 TYR 448 HE2 -0.26 -0.03 -0.06 -0.04 6.85 6.46 1xmdA1 HIS 449 H -0.05 0.05 0.24 -0.55 8.41 8.10 1xmdA1 HIS 449 HA -0.17 -0.08 0.32 -0.75 4.63 3.95 1xmdA1 HIS 449 HB2 -0.22 0.14 -0.15 -0.04 3.26 2.99 1xmdA1 HIS 449 HB3 -0.13 -0.03 0.19 -0.04 3.20 3.19 1xmdA1 HIS 449 HD2 -0.64 -0.08 0.11 -0.04 6.97 6.31 1xmdA1 HIS 449 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.72 1xmdA1 GLY 450 H 0.09 0.58 -0.29 -0.55 8.43 8.26 1xmdA1 GLY 450 HA2 0.02 -0.05 0.38 -0.51 4.01 3.85 1xmdA1 GLY 450 HA3 0.11 0.30 0.19 -0.51 4.01 4.10 1xmdA1 ARG 451 H -0.07 0.09 0.11 -0.55 8.46 8.04 1xmdA1 ARG 451 HA 0.02 0.18 0.94 -0.75 4.34 4.72 1xmdA1 ARG 451 HB2 -0.07 -0.04 0.19 -0.04 1.90 1.94 1xmdA1 ARG 451 HB3 0.10 0.01 0.05 -0.04 1.80 1.92 1xmdA1 ARG 451 HG2 0.07 -0.04 -0.12 -0.04 1.67 1.54 1xmdA1 ARG 451 HG3 0.05 0.15 -0.16 -0.04 1.67 1.68 1xmdA1 ARG 451 HD2 0.16 0.08 -0.09 -0.04 3.22 3.33 1xmdA1 ARG 451 HD3 0.34 -0.02 -0.05 -0.04 3.22 3.45 1xmdA1 THR 452 H -0.25 0.17 0.17 -0.55 8.28 7.83 1xmdA1 THR 452 HA -0.05 0.33 1.19 -0.75 4.39 5.10 1xmdA1 THR 452 HB 0.03 -0.02 0.11 -0.04 4.32 4.41 1xmdA1 THR 452 HG23 0.13 -0.01 -0.25 -0.04 1.22 1.05 1xmdA1 GLU 453 H -0.08 0.54 0.40 -0.55 8.60 8.91 1xmdA1 GLU 453 HA -0.21 0.04 0.70 -0.75 4.29 4.06 1xmdA1 GLU 453 HB2 -0.07 0.11 -0.13 -0.04 2.09 1.96 1xmdA1 GLU 453 HB3 -0.06 0.05 -0.13 -0.04 1.99 1.81 1xmdA1 GLU 453 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 1xmdA1 GLU 453 HG3 -0.13 0.19 -0.05 -0.04 2.34 2.31 1xmdA1 THR 454 H -0.21 -0.02 0.16 -0.55 8.28 7.66 1xmdA1 THR 454 HA -0.70 0.27 0.83 -0.75 4.39 4.04 1xmdA1 THR 454 HB -0.30 -0.16 0.11 -0.04 4.32 3.92 1xmdA1 THR 454 HG23 -0.75 0.02 -0.16 -0.04 1.22 0.28 1xmdA1 VAL 455 H -0.48 0.54 0.34 -0.55 8.24 8.09 1xmdA1 VAL 455 HA -0.17 0.10 0.81 -0.75 4.13 4.12 1xmdA1 VAL 455 HB -0.15 0.09 0.13 -0.04 2.12 2.15 1xmdA1 VAL 455 HG13 -0.25 -0.02 -0.23 -0.04 0.97 0.43 1xmdA1 VAL 455 HG23 -0.12 0.01 -0.19 -0.04 0.95 0.61 1xmdA1 ARG 456 H -0.06 0.17 0.04 -0.55 8.46 8.05 1xmdA1 ARG 456 HA 0.01 0.43 0.93 -0.75 4.34 4.96 1xmdA1 ARG 456 HB2 0.16 -0.04 0.19 -0.04 1.90 2.16 1xmdA1 ARG 456 HB3 0.22 0.12 0.10 -0.04 1.80 2.20 1xmdA1 ARG 456 HG2 0.17 0.07 -0.08 -0.04 1.67 1.79 1xmdA1 ARG 456 HG3 -0.04 -0.12 -0.08 -0.04 1.67 1.39 1xmdA1 ARG 456 HD2 0.49 -0.05 -0.01 -0.04 3.22 3.62 1xmdA1 ARG 456 HD3 0.32 0.17 0.00 -0.04 3.22 3.67 1xmdA1 SER 457 H 0.04 0.35 0.02 -0.55 8.46 8.32 1xmdA1 SER 457 HA 0.15 0.01 0.27 -0.75 4.49 4.16 1xmdA1 SER 457 HB2 0.06 0.05 -0.03 -0.04 3.95 3.99 1xmdA1 SER 457 HB3 0.09 -0.01 -0.02 -0.04 3.93 3.94 1xmdA1 CYS 458 H 0.15 0.09 -0.25 -0.55 8.50 7.94 1xmdA1 CYS 458 HA 0.08 0.07 0.58 -0.75 4.58 4.56 1xmdA1 CYS 458 HB2 0.18 0.10 0.11 -0.04 2.97 3.32 1xmdA1 CYS 458 HB3 0.33 0.02 0.17 -0.04 2.97 3.46 1xmdA1 THR 459 H 0.06 0.33 0.15 -0.55 8.28 8.27 1xmdA1 THR 459 HA 0.04 0.29 0.70 -0.75 4.39 4.66 1xmdA1 THR 459 HB 0.03 -0.08 0.16 -0.04 4.32 4.39 1xmdA1 THR 459 HG23 0.06 0.07 -0.06 -0.04 1.22 1.25 1xmdA1 VAL 460 H -0.01 0.23 0.18 -0.55 8.24 8.09 1xmdA1 VAL 460 HA -0.07 0.15 0.42 -0.75 4.13 3.88 1xmdA1 VAL 460 HB -0.03 -0.05 0.12 -0.04 2.12 2.13 1xmdA1 VAL 460 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 1xmdA1 VAL 460 HG23 -0.07 0.04 0.08 -0.04 0.95 0.96 1xmdA1 GLU 461 H 0.01 0.08 -0.12 -0.55 8.60 8.02 1xmdA1 GLU 461 HA 0.03 0.10 0.38 -0.75 4.29 4.04 1xmdA1 GLU 461 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 1xmdA1 GLU 461 HB3 0.03 0.06 -0.16 -0.04 1.99 1.87 1xmdA1 GLU 461 HG2 0.02 0.12 -0.08 -0.04 2.34 2.35 1xmdA1 GLU 461 HG3 0.01 0.02 -0.03 -0.04 2.34 2.31 1xmdA1 ALA 462 H 0.04 0.06 -0.26 -0.55 8.40 7.70 1xmdA1 ALA 462 HA 0.22 0.07 0.45 -0.75 4.34 4.32 1xmdA1 ALA 462 HB3 0.08 0.04 0.14 -0.04 1.41 1.63 1xmdA1 VAL 463 H -0.00 0.49 -0.18 -0.55 8.24 8.00 1xmdA1 VAL 463 HA -0.15 0.06 0.40 -0.75 4.13 3.68 1xmdA1 VAL 463 HB -0.06 0.05 0.12 -0.04 2.12 2.19 1xmdA1 VAL 463 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.79 1xmdA1 VAL 463 HG23 -0.07 0.06 -0.03 -0.04 0.95 0.86 1xmdA1 ARG 464 H -0.01 0.56 -0.11 -0.55 8.46 8.35 1xmdA1 ARG 464 HA -0.04 0.02 0.37 -0.75 4.34 3.94 1xmdA1 ARG 464 HB2 0.04 0.08 0.12 -0.04 1.90 2.10 1xmdA1 ARG 464 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.72 1xmdA1 ARG 464 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.60 1xmdA1 ARG 464 HG3 -0.02 0.26 0.06 -0.04 1.67 1.93 1xmdA1 ARG 464 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1xmdA1 ARG 464 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 1xmdA1 TRP 465 H 0.18 0.44 -0.32 -0.55 7.97 7.73 1xmdA1 TRP 465 HA -0.06 -0.01 0.40 -0.75 4.62 4.19 1xmdA1 TRP 465 HB2 -0.03 0.02 -0.18 -0.04 3.23 3.00 1xmdA1 TRP 465 HB3 -0.07 0.10 0.13 -0.04 3.23 3.35 1xmdA1 TRP 465 HD1 -0.02 0.02 0.05 -0.04 7.22 7.24 1xmdA1 TRP 465 HE1 -0.00 0.02 -0.06 -0.04 10.20 10.12 1xmdA1 TRP 465 HE3 -0.10 0.05 0.04 -0.04 7.59 7.53 1xmdA1 TRP 465 HZ2 -0.04 0.02 -0.09 -0.04 7.44 7.29 1xmdA1 TRP 465 HZ3 -0.14 0.16 -0.00 -0.04 7.13 7.10 1xmdA1 TRP 465 HH2 -0.13 -0.00 -0.18 -0.04 7.19 6.83 1xmdA1 CYS 466 H -0.24 0.56 -0.13 -0.55 8.50 8.15 1xmdA1 CYS 466 HA -1.10 0.00 0.36 -0.75 4.58 3.09 1xmdA1 CYS 466 HB2 -0.78 0.10 0.14 -0.04 2.97 2.39 1xmdA1 CYS 466 HB3 -1.49 -0.00 -0.08 -0.04 2.97 1.35 1xmdA1 GLN 467 H -0.36 0.53 -0.25 -0.55 8.47 7.85 1xmdA1 GLN 467 HA -0.13 0.06 0.35 -0.75 4.36 3.89 1xmdA1 GLN 467 HB2 -0.09 0.08 0.10 -0.04 2.15 2.20 1xmdA1 GLN 467 HB3 -0.03 -0.06 -0.02 -0.04 2.02 1.86 1xmdA1 GLN 467 HG2 0.04 -0.01 -0.02 -0.04 2.40 2.36 1xmdA1 GLN 467 HG3 -0.17 0.36 0.04 -0.04 2.39 2.58 1xmdA1 GLN 467 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.86 1xmdA1 GLN 467 HE22 0.08 0.04 -0.04 -0.04 7.69 7.73 1xmdA1 SER 468 H -0.15 0.47 -0.16 -0.55 8.46 8.08 1xmdA1 SER 468 HA -0.05 -0.04 0.41 -0.75 4.49 4.06 1xmdA1 SER 468 HB2 0.01 -0.12 -0.00 -0.04 3.95 3.79 1xmdA1 SER 468 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 1xmdA1 MET 469 H -0.38 0.46 -0.34 -0.55 8.47 7.66 1xmdA1 MET 469 HA -0.14 -0.00 0.38 -0.75 4.52 4.01 1xmdA1 MET 469 HB2 -0.55 0.21 0.10 -0.04 2.15 1.86 1xmdA1 MET 469 HB3 -0.30 -0.06 0.01 -0.04 2.03 1.64 1xmdA1 MET 469 HG2 -1.12 0.24 0.00 -0.04 2.63 1.71 1xmdA1 MET 469 HG3 -1.30 -0.08 -0.06 -0.04 2.56 1.08 1xmdA1 MET 469 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.01 1xmdA1 GLN 470 H -0.14 0.36 -0.47 -0.55 8.47 7.67 1xmdA1 GLN 470 HA -0.04 0.12 0.75 -0.75 4.36 4.43 1xmdA1 GLN 470 HB2 0.04 0.05 0.06 -0.04 2.15 2.25 1xmdA1 GLN 470 HB3 0.02 -0.08 0.13 -0.04 2.02 2.05 1xmdA1 GLN 470 HG2 -0.07 0.26 -0.04 -0.04 2.40 2.51 1xmdA1 GLN 470 HG3 0.20 -0.04 -0.08 -0.04 2.39 2.43 1xmdA1 GLN 470 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 1xmdA1 GLN 470 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1xmdA1 ASP 471 H -0.06 0.31 -0.37 -0.55 8.40 7.74 1xmdA1 ASP 471 HA -0.02 0.14 0.80 -0.75 4.63 4.80 1xmdA1 ASP 471 HB2 -0.02 0.08 0.00 -0.04 2.71 2.72 1xmdA1 ASP 471 HB3 -0.03 0.08 0.26 -0.04 2.70 2.97 1xmdA1 PRO 472 HA -0.01 0.12 0.36 -0.51 4.44 4.40 1xmdA1 PRO 472 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.22 1xmdA1 PRO 472 HB3 -0.01 0.01 0.08 -0.04 2.02 2.07 1xmdA1 PRO 472 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.07 1xmdA1 PRO 472 HG3 -0.01 0.09 0.06 -0.04 2.03 2.13 1xmdA1 PRO 472 HD2 -0.01 -0.01 0.24 -0.04 3.68 3.86 1xmdA1 PRO 472 HD3 -0.01 0.62 0.45 -0.04 3.65 4.66 1xmdA1 SER 473 H -0.01 0.06 -0.32 -0.55 8.46 7.65 1xmdA1 SER 473 HA -0.00 0.14 0.60 -0.75 4.49 4.47 1xmdA1 SER 473 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 1xmdA1 SER 473 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.90 1xmdA1 ALA 474 H -0.01 0.58 -0.31 -0.55 8.40 8.12 1xmdA1 ALA 474 HA 0.00 -0.08 0.59 -0.75 4.34 4.10 1xmdA1 ALA 474 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 1xmdA1 SER 475 H 0.01 0.00 0.20 -0.55 8.46 8.13 1xmdA1 SER 475 HA 0.01 0.25 0.59 -0.75 4.49 4.60 1xmdA1 SER 475 HB2 0.01 -0.07 0.20 -0.04 3.95 4.05 1xmdA1 SER 475 HB3 0.01 0.15 0.13 -0.04 3.93 4.18 1xmdA1 LEU 476 H 0.02 0.18 0.17 -0.55 8.37 8.20 1xmdA1 LEU 476 HA 0.04 0.19 0.47 -0.75 4.35 4.30 1xmdA1 LEU 476 HB2 0.02 -0.04 0.15 -0.04 1.64 1.74 1xmdA1 LEU 476 HB3 0.03 0.07 -0.07 -0.04 1.64 1.63 1xmdA1 LEU 476 HG 0.04 0.04 0.01 -0.04 1.64 1.69 1xmdA1 LEU 476 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1xmdA1 LEU 476 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1xmdA1 LEU 477 H 0.02 0.06 -0.05 -0.55 8.37 7.86 1xmdA1 LEU 477 HA 0.02 0.18 0.43 -0.75 4.35 4.23 1xmdA1 LEU 477 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 1xmdA1 LEU 477 HB3 0.02 -0.05 0.06 -0.04 1.64 1.62 1xmdA1 LEU 477 HG 0.01 -0.02 -0.16 -0.04 1.64 1.43 1xmdA1 LEU 477 HD13 0.00 0.02 0.03 -0.04 0.93 0.95 1xmdA1 LEU 477 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 1xmdA1 GLU 478 H 0.03 0.03 -0.35 -0.55 8.60 7.77 1xmdA1 GLU 478 HA 0.03 0.05 0.38 -0.75 4.29 4.00 1xmdA1 GLU 478 HB2 0.02 -0.08 0.12 -0.04 2.09 2.11 1xmdA1 GLU 478 HB3 0.03 0.18 0.09 -0.04 1.99 2.25 1xmdA1 GLU 478 HG2 0.04 0.01 -0.12 -0.04 2.34 2.23 1xmdA1 GLU 478 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1xmdA1 ARG 479 H 0.06 0.46 -0.20 -0.55 8.46 8.23 1xmdA1 ARG 479 HA 0.19 0.02 0.37 -0.75 4.34 4.17 1xmdA1 ARG 479 HB2 0.10 0.08 0.09 -0.04 1.90 2.13 1xmdA1 ARG 479 HB3 0.21 -0.01 -0.05 -0.04 1.80 1.91 1xmdA1 ARG 479 HG2 0.03 -0.07 -0.30 -0.04 1.67 1.29 1xmdA1 ARG 479 HG3 0.04 0.05 -0.06 -0.04 1.67 1.66 1xmdA1 ARG 479 HD2 0.04 -0.08 -0.12 -0.04 3.22 3.02 1xmdA1 ARG 479 HD3 0.03 -0.05 -0.08 -0.04 3.22 3.08 1xmdA1 GLN 480 H 0.08 0.51 -0.21 -0.55 8.47 8.29 1xmdA1 GLN 480 HA 0.05 0.06 0.45 -0.75 4.36 4.16 1xmdA1 GLN 480 HB2 0.04 0.16 0.16 -0.04 2.15 2.47 1xmdA1 GLN 480 HB3 0.02 -0.02 0.18 -0.04 2.02 2.16 1xmdA1 GLN 480 HG2 -0.03 -0.11 -0.22 -0.04 2.40 2.00 1xmdA1 GLN 480 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 1xmdA1 GLN 480 HE21 -0.02 0.32 0.14 -0.04 6.97 7.38 1xmdA1 GLN 480 HE22 -0.01 -0.05 0.11 -0.04 7.69 7.70 1xmdA1 GLN 481 H 0.04 0.66 -0.05 -0.55 8.47 8.57 1xmdA1 GLN 481 HA -0.00 0.01 0.42 -0.75 4.36 4.03 1xmdA1 GLN 481 HB2 0.01 0.05 0.15 -0.04 2.15 2.33 1xmdA1 GLN 481 HB3 0.03 0.08 0.17 -0.04 2.02 2.27 1xmdA1 GLN 481 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1xmdA1 GLN 481 HG3 0.02 -0.03 -0.17 -0.04 2.39 2.16 1xmdA1 GLN 481 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1xmdA1 GLN 481 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1xmdA1 LYS 482 H 0.08 0.59 -0.21 -0.55 8.42 8.33 1xmdA1 LYS 482 HA 0.05 -0.02 0.48 -0.75 4.32 4.09 1xmdA1 LYS 482 HB2 0.24 0.15 0.11 -0.04 1.87 2.33 1xmdA1 LYS 482 HB3 0.20 -0.07 -0.04 -0.04 1.79 1.84 1xmdA1 LYS 482 HG2 0.06 -0.08 -0.02 -0.04 1.46 1.37 1xmdA1 LYS 482 HG3 0.07 0.13 0.05 -0.04 1.46 1.66 1xmdA1 LYS 482 HD2 0.08 0.03 -0.10 -0.04 1.69 1.65 1xmdA1 LYS 482 HD3 0.07 -0.01 -0.20 -0.04 1.68 1.50 1xmdA1 LYS 482 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.89 1xmdA1 LYS 482 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1xmdA1 MET 483 H 0.01 0.60 -0.15 -0.55 8.47 8.38 1xmdA1 MET 483 HA -0.98 -0.01 0.43 -0.75 4.52 3.20 1xmdA1 MET 483 HB2 -0.50 0.14 0.14 -0.04 2.15 1.89 1xmdA1 MET 483 HB3 -0.22 0.11 0.14 -0.04 2.03 2.02 1xmdA1 MET 483 HG2 -0.31 -0.11 -0.11 -0.04 2.63 2.06 1xmdA1 MET 483 HG3 -1.83 -0.04 0.01 -0.04 2.56 0.65 1xmdA1 MET 483 HE3 0.34 0.02 -0.03 -0.04 2.10 2.38 1xmdA1 LEU 484 H -0.08 0.65 -0.18 -0.55 8.37 8.22 1xmdA1 LEU 484 HA -0.06 0.01 0.44 -0.75 4.35 3.98 1xmdA1 LEU 484 HB2 -0.04 0.15 0.16 -0.04 1.64 1.87 1xmdA1 LEU 484 HB3 -0.05 -0.09 0.03 -0.04 1.64 1.49 1xmdA1 LEU 484 HG -0.10 0.29 0.08 -0.04 1.64 1.88 1xmdA1 LEU 484 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 1xmdA1 LEU 484 HD23 -0.24 -0.02 -0.00 -0.04 0.89 0.59 1xmdA1 GLU 485 H -0.01 0.50 -0.17 -0.55 8.60 8.38 1xmdA1 GLU 485 HA 0.02 -0.00 0.43 -0.75 4.29 3.99 1xmdA1 GLU 485 HB2 0.02 0.16 0.15 -0.04 2.09 2.38 1xmdA1 GLU 485 HB3 0.02 -0.10 0.05 -0.04 1.99 1.91 1xmdA1 GLU 485 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 1xmdA1 GLU 485 HG3 0.01 0.47 0.15 -0.04 2.34 2.92 1xmdA1 ALA 486 H -0.03 0.53 -0.39 -0.55 8.40 7.96 1xmdA1 ALA 486 HA -0.00 -0.12 0.37 -0.75 4.34 3.84 1xmdA1 ALA 486 HB3 -0.13 0.09 0.01 -0.04 1.41 1.34 1xmdA1 PHE 487 H 0.17 0.50 -0.15 -0.55 8.34 8.31 1xmdA1 PHE 487 HA -0.05 -0.03 0.42 -0.75 4.62 4.21 1xmdA1 PHE 487 HB2 -0.08 0.18 0.24 -0.04 3.15 3.45 1xmdA1 PHE 487 HB3 -0.02 -0.06 -0.03 -0.04 3.06 2.91 1xmdA1 PHE 487 HD2 -0.13 0.13 -0.02 -0.04 7.28 7.22 1xmdA1 PHE 487 HE2 -0.10 0.06 -0.15 -0.04 7.38 7.15 1xmdA1 PHE 487 HZ 0.26 0.02 -0.10 -0.04 7.32 7.47 1xmdA1 ALA 488 H 0.12 0.63 -0.08 -0.55 8.40 8.52 1xmdA1 ALA 488 HA 0.08 -0.00 0.39 -0.75 4.34 4.05 1xmdA1 ALA 488 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1xmdA1 LYS 489 H 0.04 0.51 -0.21 -0.55 8.42 8.21 1xmdA1 LYS 489 HA 0.02 0.03 0.45 -0.75 4.32 4.06 1xmdA1 LYS 489 HB2 0.02 0.05 0.14 -0.04 1.87 2.04 1xmdA1 LYS 489 HB3 0.03 0.10 0.19 -0.04 1.79 2.07 1xmdA1 LYS 489 HG2 0.02 -0.14 0.03 -0.04 1.46 1.33 1xmdA1 LYS 489 HG3 0.02 0.01 -0.20 -0.04 1.46 1.25 1xmdA1 LYS 489 HD2 0.02 -0.01 0.08 -0.04 1.69 1.74 1xmdA1 LYS 489 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 1xmdA1 LYS 489 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 1xmdA1 LYS 489 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1xmdA1 HIS 490 H 0.08 0.64 -0.04 -0.55 8.41 8.55 1xmdA1 HIS 490 HA -0.03 -0.01 0.39 -0.75 4.63 4.23 1xmdA1 HIS 490 HB2 -0.13 0.11 0.16 -0.04 3.26 3.37 1xmdA1 HIS 490 HB3 -0.15 0.06 0.15 -0.04 3.20 3.21 1xmdA1 HIS 490 HD2 -0.07 0.06 0.01 -0.04 6.97 6.93 1xmdA1 HIS 490 HE1 -0.03 -0.01 -0.11 -0.04 7.75 7.56 1xmdA1 ASN 491 H 0.09 0.78 -0.08 -0.55 8.53 8.77 1xmdA1 ASN 491 HA 0.05 -0.05 0.40 -0.75 4.76 4.41 1xmdA1 ASN 491 HB2 0.07 0.13 0.15 -0.04 2.88 3.19 1xmdA1 ASN 491 HB3 0.04 -0.04 0.00 -0.04 2.79 2.76 1xmdA1 ASN 491 HD21 0.27 -0.10 -0.04 -0.04 7.03 7.13 1xmdA1 ASN 491 HD22 0.13 0.01 -0.09 -0.04 7.74 7.75 1xmdA1 LYS 492 H 0.02 0.58 -0.16 -0.55 8.42 8.31 1xmdA1 LYS 492 HA -0.01 0.00 0.45 -0.75 4.32 4.01 1xmdA1 LYS 492 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 1xmdA1 LYS 492 HB3 0.01 0.16 0.23 -0.04 1.79 2.14 1xmdA1 LYS 492 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1xmdA1 LYS 492 HG3 0.01 -0.02 -0.26 -0.04 1.46 1.14 1xmdA1 LYS 492 HD2 -0.01 -0.06 0.08 -0.04 1.69 1.65 1xmdA1 LYS 492 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1xmdA1 LYS 492 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1xmdA1 LYS 492 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1xmdA1 MET 493 H -0.05 0.56 -0.19 -0.55 8.47 8.24 1xmdA1 MET 493 HA -0.02 -0.02 0.40 -0.75 4.52 4.14 1xmdA1 MET 493 HB2 -0.10 0.24 0.18 -0.04 2.15 2.42 1xmdA1 MET 493 HB3 -0.27 0.03 0.10 -0.04 2.03 1.84 1xmdA1 MET 493 HG2 -0.08 -0.12 -0.01 -0.04 2.63 2.38 1xmdA1 MET 493 HG3 0.01 -0.03 0.06 -0.04 2.56 2.56 1xmdA1 MET 493 HE3 -0.12 0.06 -0.17 -0.04 2.10 1.83 1xmdA1 MET 494 H -0.15 0.73 0.01 -0.55 8.47 8.51 1xmdA1 MET 494 HA -0.07 -0.03 0.38 -0.75 4.52 4.06 1xmdA1 MET 494 HB2 -0.09 -0.02 0.08 -0.04 2.15 2.08 1xmdA1 MET 494 HB3 -0.03 0.11 0.14 -0.04 2.03 2.21 1xmdA1 MET 494 HG2 0.00 -0.05 -0.01 -0.04 2.63 2.53 1xmdA1 MET 494 HG3 0.03 0.03 -0.21 -0.04 2.56 2.37 1xmdA1 MET 494 HE3 0.05 0.04 -0.02 -0.04 2.10 2.13 1xmdA1 LYS 495 H -0.01 0.53 -0.25 -0.55 8.42 8.14 1xmdA1 LYS 495 HA 0.12 0.02 0.40 -0.75 4.32 4.11 1xmdA1 LYS 495 HB2 -0.01 0.04 0.12 -0.04 1.87 1.97 1xmdA1 LYS 495 HB3 -0.04 0.10 0.16 -0.04 1.79 1.98 1xmdA1 LYS 495 HG2 -0.34 -0.00 -0.20 -0.04 1.46 0.87 1xmdA1 LYS 495 HG3 -0.12 -0.03 0.01 -0.04 1.46 1.28 1xmdA1 LYS 495 HD2 -0.18 -0.01 -0.03 -0.04 1.69 1.42 1xmdA1 LYS 495 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 1xmdA1 LYS 495 HE2 -0.06 0.06 0.03 -0.04 2.99 2.97 1xmdA1 LYS 495 HE3 -0.14 -0.00 -0.08 -0.04 2.99 2.73 1xmdA1 ASP 496 H 0.01 0.65 -0.05 -0.55 8.40 8.47 1xmdA1 ASP 496 HA 0.05 0.06 0.38 -0.75 4.63 4.36 1xmdA1 ASP 496 HB2 0.04 0.06 0.11 -0.04 2.71 2.88 1xmdA1 ASP 496 HB3 0.07 -0.03 -0.10 -0.04 2.70 2.59 1xmdA1 CYS 497 H 0.05 0.71 -0.11 -0.55 8.50 8.60 1xmdA1 CYS 497 HA 0.07 -0.18 0.38 -0.75 4.58 4.09 1xmdA1 CYS 497 HB2 -0.00 0.12 0.10 -0.04 2.97 3.15 1xmdA1 CYS 497 HB3 -0.02 -0.06 -0.13 -0.04 2.97 2.71 1xmdA1 SER 498 H 0.13 0.62 -0.12 -0.55 8.46 8.54 1xmdA1 SER 498 HA 0.13 0.12 0.31 -0.75 4.49 4.29 1xmdA1 SER 498 HB2 0.18 -0.01 0.17 -0.04 3.95 4.25 1xmdA1 SER 498 HB3 0.13 -0.08 0.17 -0.04 3.93 4.11 1xmdA1 HIS 499 H 0.34 0.27 -0.64 -0.55 8.41 7.83 1xmdA1 HIS 499 HA 0.25 0.11 0.73 -0.75 4.63 4.96 1xmdA1 HIS 499 HB2 0.07 0.07 0.15 -0.04 3.26 3.52 1xmdA1 HIS 499 HB3 0.09 -0.06 0.17 -0.04 3.20 3.36 1xmdA1 HIS 499 HD2 -0.17 -0.02 0.02 -0.04 6.97 6.76 1xmdA1 HIS 499 HE1 -0.01 -0.07 -0.02 -0.04 7.75 7.60 1xmdA1 GLY 500 H 0.26 0.46 -0.39 -0.55 8.43 8.22 1xmdA1 GLY 500 HA2 0.06 -0.04 0.31 -0.51 4.01 3.83 1xmdA1 GLY 500 HA3 -0.10 0.13 0.52 -0.51 4.01 4.04 1xmdA1 LYS 501 H 0.15 0.73 -0.04 -0.55 8.42 8.70 1xmdA1 LYS 501 HA 0.10 0.18 0.83 -0.75 4.32 4.68 1xmdA1 LYS 501 HB2 0.10 -0.01 -0.02 -0.04 1.87 1.91 1xmdA1 LYS 501 HB3 0.09 -0.10 0.11 -0.04 1.79 1.86 1xmdA1 LYS 501 HG2 0.08 -0.04 -0.07 -0.04 1.46 1.39 1xmdA1 LYS 501 HG3 0.12 0.16 -0.24 -0.04 1.46 1.46 1xmdA1 LYS 501 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 1xmdA1 LYS 501 HD3 0.05 -0.08 -0.00 -0.04 1.68 1.61 1xmdA1 LYS 501 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 1xmdA1 LYS 501 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.95 1xmdA1 GLY 502 H 0.10 0.09 -0.18 -0.55 8.43 7.89 1xmdA1 GLY 502 HA2 0.13 0.12 0.47 -0.51 4.01 4.21 1xmdA1 GLY 502 HA3 0.03 -0.03 0.34 -0.51 4.01 3.84 1xmdA1 PHE 503 H -0.13 0.05 0.21 -0.55 8.34 7.92 1xmdA1 PHE 503 HA 0.23 0.28 0.99 -0.75 4.62 5.37 1xmdA1 PHE 503 HB2 0.13 -0.02 0.09 -0.04 3.15 3.30 1xmdA1 PHE 503 HB3 0.13 0.10 -0.07 -0.04 3.06 3.18 1xmdA1 PHE 503 HD2 0.09 -0.03 -0.15 -0.04 7.28 7.15 1xmdA1 PHE 503 HE2 0.13 0.04 -0.08 -0.04 7.38 7.43 1xmdA1 PHE 503 HZ 0.17 0.09 -0.05 -0.04 7.32 7.49 1xmdA1 ASP 504 H -0.48 0.08 0.17 -0.55 8.40 7.63 1xmdA1 ASP 504 HA -0.04 0.13 0.43 -0.75 4.63 4.40 1xmdA1 ASP 504 HB2 -0.24 -0.09 0.22 -0.04 2.71 2.55 1xmdA1 ASP 504 HB3 -0.00 0.08 -0.01 -0.04 2.70 2.73 1xmdA1 ARG 505 H 0.05 0.09 -0.09 -0.55 8.46 7.95 1xmdA1 ARG 505 HA 0.20 0.12 0.44 -0.75 4.34 4.35 1xmdA1 ARG 505 HB2 0.15 0.04 0.02 -0.04 1.90 2.07 1xmdA1 ARG 505 HB3 0.08 0.06 0.01 -0.04 1.80 1.90 1xmdA1 ARG 505 HG2 -0.15 -0.23 0.11 -0.04 1.67 1.36 1xmdA1 ARG 505 HG3 -0.28 0.22 0.12 -0.04 1.67 1.69 1xmdA1 ARG 505 HD2 -0.55 0.03 -0.00 -0.04 3.22 2.65 1xmdA1 ARG 505 HD3 -0.17 -0.05 -0.07 -0.04 3.22 2.90 1xmdA1 HIS 506 H 0.38 0.03 -0.42 -0.55 8.41 7.87 1xmdA1 HIS 506 HA 0.30 0.10 0.34 -0.75 4.63 4.62 1xmdA1 HIS 506 HB2 0.24 0.10 0.06 -0.04 3.26 3.63 1xmdA1 HIS 506 HB3 0.26 0.08 0.11 -0.04 3.20 3.61 1xmdA1 HIS 506 HD2 0.06 -0.08 0.03 -0.04 6.97 6.93 1xmdA1 HIS 506 HE1 0.03 -0.06 -0.43 -0.04 7.75 7.24 1xmdA1 LEU 507 H 0.31 0.57 -0.12 -0.55 8.37 8.58 1xmdA1 LEU 507 HA 0.16 0.01 0.41 -0.75 4.35 4.18 1xmdA1 LEU 507 HB2 0.33 0.09 0.08 -0.04 1.64 2.11 1xmdA1 LEU 507 HB3 0.31 -0.04 -0.01 -0.04 1.64 1.86 1xmdA1 LEU 507 HG 0.32 0.21 0.02 -0.04 1.64 2.15 1xmdA1 LEU 507 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 1xmdA1 LEU 507 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 1xmdA1 LEU 508 H 0.31 0.40 -0.29 -0.55 8.37 8.24 1xmdA1 LEU 508 HA 0.11 0.01 0.42 -0.75 4.35 4.13 1xmdA1 LEU 508 HB2 0.26 -0.01 0.11 -0.04 1.64 1.96 1xmdA1 LEU 508 HB3 0.32 0.15 0.18 -0.04 1.64 2.25 1xmdA1 LEU 508 HG 0.17 0.00 -0.29 -0.04 1.64 1.49 1xmdA1 LEU 508 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1xmdA1 LEU 508 HD23 0.43 -0.01 -0.07 -0.04 0.89 1.21 1xmdA1 GLY 509 H 0.42 0.55 -0.20 -0.55 8.43 8.65 1xmdA1 GLY 509 HA2 0.27 0.01 0.38 -0.51 4.01 4.16 1xmdA1 GLY 509 HA3 0.41 0.08 0.28 -0.51 4.01 4.27 1xmdA1 LEU 510 H 0.21 0.42 -0.20 -0.55 8.37 8.25 1xmdA1 LEU 510 HA 0.13 0.05 0.38 -0.75 4.35 4.16 1xmdA1 LEU 510 HB2 0.34 0.11 0.13 -0.04 1.64 2.18 1xmdA1 LEU 510 HB3 0.34 -0.09 0.00 -0.04 1.64 1.85 1xmdA1 LEU 510 HG 0.19 0.27 0.03 -0.04 1.64 2.09 1xmdA1 LEU 510 HD13 0.19 -0.04 -0.04 -0.04 0.93 1.00 1xmdA1 LEU 510 HD23 0.23 -0.02 -0.16 -0.04 0.89 0.90 1xmdA1 LEU 511 H -0.01 0.50 -0.15 -0.55 8.37 8.16 1xmdA1 LEU 511 HA -0.31 -0.02 0.42 -0.75 4.35 3.69 1xmdA1 LEU 511 HB2 -1.39 -0.05 0.11 -0.04 1.64 0.27 1xmdA1 LEU 511 HB3 -0.39 0.16 0.20 -0.04 1.64 1.57 1xmdA1 LEU 511 HG -0.38 0.03 -0.25 -0.04 1.64 1.00 1xmdA1 LEU 511 HD13 -0.59 -0.02 0.06 -0.04 0.93 0.34 1xmdA1 LEU 511 HD23 -0.54 -0.01 -0.02 -0.04 0.89 0.28 1xmdA1 LEU 512 H -0.34 0.59 -0.14 -0.55 8.37 7.93 1xmdA1 LEU 512 HA -0.40 -0.00 0.41 -0.75 4.35 3.60 1xmdA1 LEU 512 HB2 -1.79 0.09 0.08 -0.04 1.64 -0.02 1xmdA1 LEU 512 HB3 -1.57 -0.04 0.04 -0.04 1.64 0.03 1xmdA1 LEU 512 HG -0.41 0.36 0.06 -0.04 1.64 1.61 1xmdA1 LEU 512 HD13 -0.59 -0.02 -0.07 -0.04 0.93 0.21 1xmdA1 LEU 512 HD23 -0.34 -0.02 -0.06 -0.04 0.89 0.43 1xmdA1 ILE 513 H -0.16 0.47 -0.27 -0.55 8.25 7.75 1xmdA1 ILE 513 HA 0.20 0.03 0.37 -0.75 4.18 4.02 1xmdA1 ILE 513 HB 0.07 0.12 0.19 -0.04 1.89 2.23 1xmdA1 ILE 513 HG12 0.31 0.23 0.07 -0.04 1.49 2.06 1xmdA1 ILE 513 HG13 0.15 -0.03 -0.02 -0.04 1.21 1.27 1xmdA1 ILE 513 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 1xmdA1 ILE 513 HD13 0.33 -0.02 -0.10 -0.04 0.88 1.05 1xmdA1 ALA 514 H -0.03 0.40 -0.16 -0.55 8.40 8.07 1xmdA1 ALA 514 HA 0.01 -0.04 0.34 -0.75 4.34 3.91 1xmdA1 ALA 514 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 1xmdA1 LYS 515 H -0.11 0.48 0.01 -0.55 8.42 8.24 1xmdA1 LYS 515 HA -0.05 0.10 0.32 -0.75 4.32 3.94 1xmdA1 LYS 515 HB2 -0.15 0.04 0.11 -0.04 1.87 1.82 1xmdA1 LYS 515 HB3 -0.09 -0.02 -0.04 -0.04 1.79 1.60 1xmdA1 LYS 515 HG2 -0.09 -0.01 0.00 -0.04 1.46 1.32 1xmdA1 LYS 515 HG3 -0.15 0.04 0.03 -0.04 1.46 1.35 1xmdA1 LYS 515 HD2 -0.19 -0.01 -0.07 -0.04 1.69 1.38 1xmdA1 LYS 515 HD3 -0.11 0.00 -0.04 -0.04 1.68 1.49 1xmdA1 LYS 515 HE2 -0.17 -0.04 -0.03 -0.04 2.99 2.71 1xmdA1 LYS 515 HE3 -0.13 -0.00 -0.04 -0.04 2.99 2.78 1xmdA1 GLU 516 H -0.04 0.59 -0.29 -0.55 8.60 8.31 1xmdA1 GLU 516 HA 0.04 -0.03 0.37 -0.75 4.29 3.92 1xmdA1 GLU 516 HB2 0.09 0.26 0.17 -0.04 2.09 2.57 1xmdA1 GLU 516 HB3 0.15 0.05 0.03 -0.04 1.99 2.19 1xmdA1 GLU 516 HG2 0.16 -0.03 0.07 -0.04 2.34 2.50 1xmdA1 GLU 516 HG3 0.17 -0.06 0.08 -0.04 2.34 2.49 1xmdA1 GLU 517 H 0.02 0.53 -0.43 -0.55 8.60 8.18 1xmdA1 GLU 517 HA 0.04 0.14 0.90 -0.75 4.29 4.61 1xmdA1 GLU 517 HB2 0.04 0.23 0.15 -0.04 2.09 2.47 1xmdA1 GLU 517 HB3 0.03 -0.12 0.10 -0.04 1.99 1.95 1xmdA1 GLU 517 HG2 0.03 -0.05 0.11 -0.04 2.34 2.40 1xmdA1 GLU 517 HG3 0.05 0.02 -0.00 -0.04 2.34 2.37 1xmdA1 GLY 518 H 0.01 0.55 -0.13 -0.55 8.43 8.31 1xmdA1 GLY 518 HA2 -0.00 0.01 0.32 -0.51 4.01 3.82 1xmdA1 GLY 518 HA3 0.01 0.03 0.51 -0.51 4.01 4.04 1xmdA1 LEU 519 H 0.01 0.22 -0.38 -0.55 8.37 7.67 1xmdA1 LEU 519 HA 0.01 0.05 0.45 -0.75 4.35 4.10 1xmdA1 LEU 519 HB2 0.01 -0.05 0.01 -0.04 1.64 1.57 1xmdA1 LEU 519 HB3 0.01 -0.05 0.04 -0.04 1.64 1.61 1xmdA1 LEU 519 HG 0.01 0.08 -0.11 -0.04 1.64 1.58 1xmdA1 LEU 519 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1xmdA1 LEU 519 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1xmdA1 PRO 520 HA -0.01 0.09 0.39 -0.51 4.44 4.40 1xmdA1 PRO 520 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 1xmdA1 PRO 520 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1xmdA1 PRO 520 HG2 0.02 -0.04 -0.06 -0.04 2.03 1.92 1xmdA1 PRO 520 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 1xmdA1 PRO 520 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 1xmdA1 PRO 520 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 1xmdA1 VAL 521 H -0.02 0.10 0.10 -0.55 8.24 7.87 1xmdA1 VAL 521 HA -0.05 0.14 0.50 -0.75 4.13 3.96 1xmdA1 VAL 521 HB -0.03 -0.05 0.08 -0.04 2.12 2.08 1xmdA1 VAL 521 HG13 -0.11 0.03 -0.11 -0.04 0.97 0.75 1xmdA1 VAL 521 HG23 -0.09 0.01 0.02 -0.04 0.95 0.86 1xmdA1 PRO 522 HA 0.11 0.05 0.44 -0.51 4.44 4.53 1xmdA1 PRO 522 HB2 0.18 -0.10 0.05 -0.04 2.28 2.36 1xmdA1 PRO 522 HB3 0.33 -0.04 0.09 -0.04 2.02 2.36 1xmdA1 PRO 522 HG2 0.45 0.04 0.02 -0.04 2.03 2.49 1xmdA1 PRO 522 HG3 0.24 0.11 0.04 -0.04 2.03 2.38 1xmdA1 PRO 522 HD2 0.07 0.04 0.20 -0.04 3.68 3.94 1xmdA1 PRO 522 HD3 0.04 0.37 0.31 -0.04 3.65 4.32 1xmdA1 GLU 523 H 0.04 0.16 0.16 -0.55 8.60 8.41 1xmdA1 GLU 523 HA -0.01 0.15 0.33 -0.75 4.29 4.00 1xmdA1 GLU 523 HB2 0.01 0.06 0.14 -0.04 2.09 2.25 1xmdA1 GLU 523 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.97 1xmdA1 GLU 523 HG2 -0.03 -0.04 -0.08 -0.04 2.34 2.16 1xmdA1 GLU 523 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 1xmdA1 LEU 524 H -0.25 0.05 -0.37 -0.55 8.37 7.25 1xmdA1 LEU 524 HA -0.25 0.05 0.35 -0.75 4.35 3.75 1xmdA1 LEU 524 HB2 -0.69 -0.01 0.01 -0.04 1.64 0.91 1xmdA1 LEU 524 HB3 -1.21 0.02 -0.02 -0.04 1.64 0.39 1xmdA1 LEU 524 HG -0.35 -0.00 -0.03 -0.04 1.64 1.22 1xmdA1 LEU 524 HD13 -0.70 0.00 -0.06 -0.04 0.93 0.13 1xmdA1 LEU 524 HD23 -1.23 0.02 -0.32 -0.04 0.89 -0.68 1xmdA1 PHE 525 H -0.33 0.32 -0.25 -0.55 8.34 7.54 1xmdA1 PHE 525 HA -1.18 0.07 0.43 -0.75 4.62 3.18 1xmdA1 PHE 525 HB2 -0.34 0.11 -0.04 -0.04 3.15 2.85 1xmdA1 PHE 525 HB3 -0.58 0.02 0.02 -0.04 3.06 2.48 1xmdA1 PHE 525 HD2 -0.73 0.09 -0.01 -0.04 7.28 6.59 1xmdA1 PHE 525 HE2 -0.15 -0.03 -0.10 -0.04 7.38 7.06 1xmdA1 PHE 525 HZ -0.12 0.05 0.02 -0.04 7.32 7.23 1xmdA1 GLU 526 H -0.08 0.22 -0.47 -0.55 8.60 7.72 1xmdA1 GLU 526 HA -0.00 0.15 0.57 -0.75 4.29 4.25 1xmdA1 GLU 526 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 1xmdA1 GLU 526 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.96 1xmdA1 GLU 526 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 1xmdA1 GLU 526 HG3 -0.00 0.05 -0.15 -0.04 2.34 2.20 1xmdA1 ASP 527 H -0.05 0.22 -0.29 -0.55 8.40 7.73 1xmdA1 ASP 527 HA 0.02 0.05 0.41 -0.75 4.63 4.36 1xmdA1 ASP 527 HB2 -0.01 0.03 0.13 -0.04 2.71 2.82 1xmdA1 ASP 527 HB3 0.08 0.15 0.15 -0.04 2.70 3.04 1xmdA1 PRO 528 HA 0.05 0.14 0.41 -0.51 4.44 4.52 1xmdA1 PRO 528 HB2 0.04 -0.03 0.07 -0.04 2.28 2.32 1xmdA1 PRO 528 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1xmdA1 PRO 528 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 1xmdA1 PRO 528 HG3 0.02 0.12 0.13 -0.04 2.03 2.26 1xmdA1 PRO 528 HD2 0.03 0.01 0.21 -0.04 3.68 3.89 1xmdA1 PRO 528 HD3 0.02 0.19 0.26 -0.04 3.65 4.08 1xmdA1 LEU 529 H 0.07 0.08 -0.28 -0.55 8.37 7.69 1xmdA1 LEU 529 HA 0.05 0.13 0.39 -0.75 4.35 4.16 1xmdA1 LEU 529 HB2 0.07 -0.04 -0.03 -0.04 1.64 1.60 1xmdA1 LEU 529 HB3 0.06 0.05 -0.03 -0.04 1.64 1.67 1xmdA1 LEU 529 HG 0.06 -0.08 -0.03 -0.04 1.64 1.55 1xmdA1 LEU 529 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.75 1xmdA1 LEU 529 HD23 0.10 0.03 -0.11 -0.04 0.89 0.88 1xmdA1 PHE 530 H 0.24 0.49 -0.41 -0.55 8.34 8.11 1xmdA1 PHE 530 HA 0.24 0.01 0.38 -0.75 4.62 4.50 1xmdA1 PHE 530 HB2 0.00 0.07 0.09 -0.04 3.15 3.28 1xmdA1 PHE 530 HB3 0.02 0.22 0.01 -0.04 3.06 3.26 1xmdA1 PHE 530 HD2 -0.23 0.08 -0.23 -0.04 7.28 6.86 1xmdA1 PHE 530 HE2 -0.14 -0.05 -0.13 -0.04 7.38 7.02 1xmdA1 PHE 530 HZ 0.20 -0.03 -0.07 -0.04 7.32 7.38 1xmdA1 SER 531 H 0.16 0.29 -0.15 -0.55 8.46 8.22 1xmdA1 SER 531 HA -0.06 0.27 0.49 -0.75 4.49 4.44 1xmdA1 SER 531 HB2 0.01 0.05 -0.01 -0.04 3.95 3.95 1xmdA1 SER 531 HB3 0.13 0.01 -0.02 -0.04 3.93 4.01 1xmdA1 ARG 532 H -0.04 0.34 -0.13 -0.55 8.46 8.08 1xmdA1 ARG 532 HA -0.17 0.10 0.44 -0.75 4.34 3.96 1xmdA1 ARG 532 HB2 -0.03 0.03 0.08 -0.04 1.90 1.93 1xmdA1 ARG 532 HB3 -0.04 -0.06 0.07 -0.04 1.80 1.73 1xmdA1 ARG 532 HG2 -0.21 0.01 -0.09 -0.04 1.67 1.34 1xmdA1 ARG 532 HG3 -0.06 -0.02 0.07 -0.04 1.67 1.62 1xmdA1 ARG 532 HD2 0.12 0.02 0.01 -0.04 3.22 3.33 1xmdA1 ARG 532 HD3 0.13 0.04 0.07 -0.04 3.22 3.42 1xmdA1 SER 533 H -0.20 0.35 -0.39 -0.55 8.46 7.67 1xmdA1 SER 533 HA -1.01 0.11 0.50 -0.75 4.49 3.33 1xmdA1 SER 533 HB2 0.06 -0.01 0.02 -0.04 3.95 3.98 1xmdA1 SER 533 HB3 0.04 0.00 0.07 -0.04 3.93 4.00 1xmdA1 GLY 534 H -0.42 0.31 -0.79 -0.55 8.43 6.98 1xmdA1 GLY 534 HA2 -0.83 0.12 -0.13 -0.51 4.01 2.67 1xmdA1 GLY 534 HA3 -1.68 0.09 0.67 -0.51 4.01 2.58 1xmdA1 GLY 535 H -0.46 0.34 -0.02 -0.55 8.43 7.75 1xmdA1 GLY 535 HA2 -0.16 -0.11 0.33 -0.51 4.01 3.55 1xmdA1 GLY 535 HA3 -0.80 0.11 0.22 -0.51 4.01 3.03 1xmdA1 GLY 536 H 0.22 0.05 0.13 -0.55 8.43 8.29 1xmdA1 GLY 536 HA2 0.16 -0.00 0.29 -0.51 4.01 3.96 1xmdA1 GLY 536 HA3 0.15 0.13 0.46 -0.51 4.01 4.25 1xmdA1 GLY 537 H 0.16 -0.02 -0.05 -0.55 8.43 7.97 1xmdA1 GLY 537 HA2 0.21 -0.07 0.29 -0.51 4.01 3.93 1xmdA1 GLY 537 HA3 0.08 0.11 0.42 -0.51 4.01 4.12 1xmdA1 ASN 538 H -0.14 0.56 -0.22 -0.55 8.53 8.18 1xmdA1 ASN 538 HA -0.01 0.22 0.78 -0.75 4.76 5.00 1xmdA1 ASN 538 HB2 -0.19 0.11 -0.11 -0.04 2.88 2.65 1xmdA1 ASN 538 HB3 -0.12 -0.05 0.11 -0.04 2.79 2.68 1xmdA1 ASN 538 HD21 0.02 -0.08 -0.10 -0.04 7.03 6.83 1xmdA1 ASN 538 HD22 -0.02 0.48 -0.08 -0.04 7.74 8.08 1xmdA1 PHE 539 H 0.25 0.07 -0.23 -0.55 8.34 7.87 1xmdA1 PHE 539 HA -0.03 0.12 0.50 -0.75 4.62 4.46 1xmdA1 PHE 539 HB2 0.07 -0.02 -0.01 -0.04 3.15 3.14 1xmdA1 PHE 539 HB3 0.07 0.07 -0.07 -0.04 3.06 3.08 1xmdA1 PHE 539 HD2 0.08 -0.04 -0.32 -0.04 7.28 6.96 1xmdA1 PHE 539 HE2 0.12 -0.02 -0.10 -0.04 7.38 7.34 1xmdA1 PHE 539 HZ 0.02 -0.09 -0.18 -0.04 7.32 7.02 1xmdA1 VAL 540 H 0.03 0.29 0.22 -0.55 8.24 8.23 1xmdA1 VAL 540 HA 0.06 0.05 0.51 -0.75 4.13 3.99 1xmdA1 VAL 540 HB -0.01 0.04 0.10 -0.04 2.12 2.21 1xmdA1 VAL 540 HG13 -0.24 0.03 -0.04 -0.04 0.97 0.67 1xmdA1 VAL 540 HG23 0.13 0.01 0.11 -0.04 0.95 1.16 1xmdA1 LEU 541 H 0.13 0.30 -0.13 -0.55 8.37 8.13 1xmdA1 LEU 541 HA 0.13 0.17 0.86 -0.75 4.35 4.76 1xmdA1 LEU 541 HB2 0.00 -0.04 0.07 -0.04 1.64 1.64 1xmdA1 LEU 541 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.52 1xmdA1 LEU 541 HG -0.24 -0.01 -0.35 -0.04 1.64 0.99 1xmdA1 LEU 541 HD13 -0.16 0.02 -0.16 -0.04 0.93 0.59 1xmdA1 LEU 541 HD23 0.12 0.02 -0.04 -0.04 0.89 0.95 1xmdA1 SER 542 H 0.08 0.64 0.23 -0.55 8.46 8.87 1xmdA1 SER 542 HA 0.03 0.06 0.92 -0.75 4.49 4.74 1xmdA1 SER 542 HB2 0.08 -0.04 0.08 -0.04 3.95 4.04 1xmdA1 SER 542 HB3 0.12 0.06 0.29 -0.04 3.93 4.35 1xmdA1 THR 543 H 0.08 0.68 0.40 -0.55 8.28 8.89 1xmdA1 THR 543 HA -0.79 0.26 1.12 -0.75 4.39 4.22 1xmdA1 THR 543 HB 0.13 0.08 0.23 -0.04 4.32 4.72 1xmdA1 THR 543 HG23 -0.00 -0.02 -0.31 -0.04 1.22 0.84 1xmdA1 SER 544 H -0.14 0.44 0.36 -0.55 8.46 8.58 1xmdA1 SER 544 HA 0.07 -0.05 0.58 -0.75 4.49 4.33 1xmdA1 SER 544 HB2 0.29 0.16 -0.02 -0.04 3.95 4.35 1xmdA1 SER 544 HB3 0.43 0.00 -0.12 -0.04 3.93 4.20 1xmdA1 LEU 545 H -0.09 0.15 0.23 -0.55 8.37 8.12 1xmdA1 LEU 545 HA -1.03 0.22 0.83 -0.75 4.35 3.62 1xmdA1 LEU 545 HB2 -0.04 0.01 0.14 -0.04 1.64 1.71 1xmdA1 LEU 545 HB3 -0.05 0.01 0.23 -0.04 1.64 1.78 1xmdA1 LEU 545 HG -0.17 -0.21 -0.10 -0.04 1.64 1.12 1xmdA1 LEU 545 HD13 -0.23 0.11 0.15 -0.04 0.93 0.92 1xmdA1 LEU 545 HD23 -0.03 0.00 0.02 -0.04 0.89 0.83 1xmdA1 VAL 546 H -0.24 0.89 0.47 -0.55 8.24 8.81 1xmdA1 VAL 546 HA -0.12 0.14 0.81 -0.75 4.13 4.20 1xmdA1 VAL 546 HB -0.08 -0.02 0.02 -0.04 2.12 2.00 1xmdA1 VAL 546 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.69 1xmdA1 VAL 546 HG23 0.04 0.07 -0.15 -0.04 0.95 0.87 1xmdA1 GLY 547 H -0.19 0.03 -0.10 -0.55 8.43 7.63 1xmdA1 GLY 547 HA2 -0.11 0.04 0.27 -0.51 4.01 3.71 1xmdA1 GLY 547 HA3 -0.05 0.20 0.86 -0.51 4.01 4.50 1xmdA1 TYR 548 H 0.16 0.20 0.13 -0.55 8.29 8.23 1xmdA1 TYR 548 HA 0.10 0.32 0.98 -0.75 4.56 5.21 1xmdA1 TYR 548 HB2 -0.02 0.01 0.16 -0.04 3.06 3.17 1xmdA1 TYR 548 HB3 0.03 0.08 0.27 -0.04 2.98 3.32 1xmdA1 TYR 548 HD2 0.04 0.05 -0.03 -0.04 7.15 7.17 1xmdA1 TYR 548 HE2 0.06 0.00 -0.03 -0.04 6.85 6.84 1xmdA1 LEU 549 H -0.04 0.15 -0.10 -0.55 8.37 7.83 1xmdA1 LEU 549 HA -0.20 0.29 0.95 -0.75 4.35 4.64 1xmdA1 LEU 549 HB2 -0.12 0.02 0.08 -0.04 1.64 1.58 1xmdA1 LEU 549 HB3 -0.39 0.06 0.18 -0.04 1.64 1.44 1xmdA1 LEU 549 HG -0.10 -0.21 -0.16 -0.04 1.64 1.14 1xmdA1 LEU 549 HD13 -0.08 0.02 -0.07 -0.04 0.93 0.76 1xmdA1 LEU 549 HD23 -0.59 0.06 -0.04 -0.04 0.89 0.28 1xmdA1 ARG 550 H -0.01 0.14 -0.34 -0.55 8.46 7.69 1xmdA1 ARG 550 HA -0.12 0.00 0.14 -0.75 4.34 3.61 1xmdA1 ARG 550 HB2 0.03 0.21 -0.13 -0.04 1.90 1.97 1xmdA1 ARG 550 HB3 -0.01 -0.00 0.10 -0.04 1.80 1.84 1xmdA1 ARG 550 HG2 0.09 -0.03 -0.08 -0.04 1.67 1.60 1xmdA1 ARG 550 HG3 0.06 -0.01 -0.28 -0.04 1.67 1.40 1xmdA1 ARG 550 HD2 0.04 0.01 -0.05 -0.04 3.22 3.17 1xmdA1 ARG 550 HD3 0.05 -0.02 -0.06 -0.04 3.22 3.14 1xmdA1 VAL 551 H -0.30 -0.09 -0.70 -0.55 8.24 6.60 1xmdA1 VAL 551 HA -0.19 0.22 0.80 -0.75 4.13 4.21 1xmdA1 VAL 551 HB -0.11 -0.08 -0.06 -0.04 2.12 1.83 1xmdA1 VAL 551 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.74 1xmdA1 VAL 551 HG23 -0.03 0.11 -0.11 -0.04 0.95 0.88 1xmdA1 GLN 552 H -0.03 0.34 0.11 -0.55 8.47 8.35 1xmdA1 GLN 552 HA 0.14 0.11 0.77 -0.75 4.36 4.63 1xmdA1 GLN 552 HB2 0.45 -0.02 -0.28 -0.04 2.15 2.26 1xmdA1 GLN 552 HB3 0.36 0.02 -0.08 -0.04 2.02 2.28 1xmdA1 GLN 552 HG2 0.47 -0.03 -0.23 -0.04 2.40 2.58 1xmdA1 GLN 552 HG3 0.47 0.12 -0.19 -0.04 2.39 2.76 1xmdA1 GLN 552 HE21 0.12 -0.15 -0.37 -0.04 6.97 6.53 1xmdA1 GLN 552 HE22 0.14 0.54 0.09 -0.04 7.69 8.42 1xmdA1 GLY 553 H 0.15 0.18 0.09 -0.55 8.43 8.31 1xmdA1 GLY 553 HA2 0.40 0.25 0.86 -0.51 4.01 5.00 1xmdA1 GLY 553 HA3 0.07 -0.02 0.23 -0.51 4.01 3.78 1xmdA1 VAL 554 H 0.04 0.51 0.34 -0.55 8.24 8.58 1xmdA1 VAL 554 HA -0.53 0.01 0.42 -0.75 4.13 3.28 1xmdA1 VAL 554 HB -0.37 0.04 -0.37 -0.04 2.12 1.39 1xmdA1 VAL 554 HG13 -0.07 0.01 -0.29 -0.04 0.97 0.57 1xmdA1 VAL 554 HG23 0.03 0.04 -0.07 -0.04 0.95 0.91 1xmdA1 VAL 555 H -0.21 0.27 0.16 -0.55 8.24 7.90 1xmdA1 VAL 555 HA -0.01 0.24 0.62 -0.75 4.13 4.23 1xmdA1 VAL 555 HB 0.07 0.17 0.01 -0.04 2.12 2.33 1xmdA1 VAL 555 HG13 -0.07 -0.01 -0.23 -0.04 0.97 0.62 1xmdA1 VAL 555 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.69 1xmdA1 VAL 556 H 0.05 0.27 0.05 -0.55 8.24 8.06 1xmdA1 VAL 556 HA -0.19 -0.02 0.46 -0.75 4.13 3.63 1xmdA1 VAL 556 HB -0.31 -0.04 0.03 -0.04 2.12 1.76 1xmdA1 VAL 556 HG13 -0.07 -0.01 -0.03 -0.04 0.97 0.83 1xmdA1 VAL 556 HG23 0.24 0.06 -0.05 -0.04 0.95 1.15 1xmdA1 PRO 557 HA 0.10 0.06 0.09 -0.51 4.44 4.18 1xmdA1 PRO 557 HB2 0.19 0.08 -0.22 -0.04 2.28 2.29 1xmdA1 PRO 557 HB3 0.04 -0.07 -0.43 -0.04 2.02 1.52 1xmdA1 PRO 557 HG2 -0.49 -0.01 -0.09 -0.04 2.03 1.40 1xmdA1 PRO 557 HG3 -0.15 0.09 -0.20 -0.04 2.03 1.73 1xmdA1 PRO 557 HD2 -0.92 0.11 -0.02 -0.04 3.68 2.81 1xmdA1 PRO 557 HD3 -0.53 0.03 0.03 -0.04 3.65 3.14 1xmdA1 MET 558 H 0.13 0.12 0.09 -0.55 8.47 8.26 1xmdA1 MET 558 HA 0.12 0.20 0.59 -0.75 4.52 4.68 1xmdA1 MET 558 HB2 0.08 -0.07 0.07 -0.04 2.15 2.19 1xmdA1 MET 558 HB3 0.13 0.15 0.02 -0.04 2.03 2.29 1xmdA1 MET 558 HG2 0.09 0.21 -0.04 -0.04 2.63 2.85 1xmdA1 MET 558 HG3 0.05 0.02 0.07 -0.04 2.56 2.65 1xmdA1 MET 558 HE3 -0.24 -0.00 -0.01 -0.04 2.10 1.81 1xmdA1 VAL 559 H 0.15 0.06 -0.04 -0.55 8.24 7.86 1xmdA1 VAL 559 HA 0.13 0.24 0.77 -0.75 4.13 4.51 1xmdA1 VAL 559 HB 0.08 -0.10 -0.02 -0.04 2.12 2.03 1xmdA1 VAL 559 HG13 0.06 0.03 -0.25 -0.04 0.97 0.77 1xmdA1 VAL 559 HG23 0.07 0.00 -0.25 -0.04 0.95 0.72 1xmdA1 HIS 560 H 0.16 0.19 0.08 -0.55 8.41 8.29 1xmdA1 HIS 560 HA 0.08 0.09 0.33 -0.75 4.63 4.38 1xmdA1 HIS 560 HB2 -0.12 0.03 0.11 -0.04 3.26 3.24 1xmdA1 HIS 560 HB3 -0.03 -0.04 0.11 -0.04 3.20 3.20 1xmdA1 HIS 560 HD2 -0.43 0.01 0.00 -0.04 6.97 6.51 1xmdA1 HIS 560 HE1 -0.02 0.14 -0.15 -0.04 7.75 7.67 1xmdA1 ASN 561 H 0.09 0.07 -0.22 -0.55 8.53 7.92 1xmdA1 ASN 561 HA -0.16 0.16 0.77 -0.75 4.76 4.77 1xmdA1 ASN 561 HB2 -0.04 0.00 0.18 -0.04 2.88 2.98 1xmdA1 ASN 561 HB3 0.05 -0.04 0.06 -0.04 2.79 2.82 1xmdA1 ASN 561 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1xmdA1 ASN 561 HD22 -0.01 0.00 0.05 -0.04 7.74 7.74 1xmdA1 GLY 562 H 0.04 0.56 -0.52 -0.55 8.43 7.97 1xmdA1 GLY 562 HA2 -0.03 0.21 1.02 -0.51 4.01 4.70 1xmdA1 GLY 562 HA3 0.05 -0.08 0.40 -0.51 4.01 3.86 1xmdA1 TYR 563 H 0.17 0.71 0.41 -0.55 8.29 9.03 1xmdA1 TYR 563 HA 0.00 0.35 1.16 -0.75 4.56 5.32 1xmdA1 TYR 563 HB2 0.09 -0.02 0.14 -0.04 3.06 3.23 1xmdA1 TYR 563 HB3 0.09 -0.02 0.06 -0.04 2.98 3.06 1xmdA1 TYR 563 HD2 0.14 0.08 -0.05 -0.04 7.15 7.28 1xmdA1 TYR 563 HE2 0.09 -0.09 -0.29 -0.04 6.85 6.52 1xmdA1 GLY 564 H 0.17 0.54 0.45 -0.55 8.43 9.05 1xmdA1 GLY 564 HA2 0.10 0.24 1.00 -0.51 4.01 4.84 1xmdA1 GLY 564 HA3 0.22 0.15 0.34 -0.51 4.01 4.22 1xmdA1 PHE 565 H -0.38 0.73 0.31 -0.55 8.34 8.45 1xmdA1 PHE 565 HA -0.08 0.27 1.19 -0.75 4.62 5.25 1xmdA1 PHE 565 HB2 -0.10 -0.03 -0.13 -0.04 3.15 2.85 1xmdA1 PHE 565 HB3 -0.14 -0.07 0.09 -0.04 3.06 2.90 1xmdA1 PHE 565 HD2 -0.02 -0.05 -0.15 -0.04 7.28 7.03 1xmdA1 PHE 565 HE2 -0.17 -0.05 -0.14 -0.04 7.38 6.99 1xmdA1 PHE 565 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 1xmdA1 PHE 566 H -0.22 0.76 0.48 -0.55 8.34 8.81 1xmdA1 PHE 566 HA -0.04 0.16 1.09 -0.75 4.62 5.08 1xmdA1 PHE 566 HB2 -0.11 0.16 0.20 -0.04 3.15 3.35 1xmdA1 PHE 566 HB3 -0.12 -0.04 0.10 -0.04 3.06 2.96 1xmdA1 PHE 566 HD2 -0.07 0.06 -0.05 -0.04 7.28 7.17 1xmdA1 PHE 566 HE2 0.03 0.06 -0.18 -0.04 7.38 7.25 1xmdA1 PHE 566 HZ 0.05 0.06 -0.20 -0.04 7.32 7.19 1xmdA1 TYR 567 H -0.42 0.38 0.46 -0.55 8.29 8.15 1xmdA1 TYR 567 HA 0.04 0.20 0.90 -0.75 4.56 4.94 1xmdA1 TYR 567 HB2 0.01 0.08 0.12 -0.04 3.06 3.23 1xmdA1 TYR 567 HB3 -0.04 0.05 -0.07 -0.04 2.98 2.88 1xmdA1 TYR 567 HD2 0.03 0.02 -0.34 -0.04 7.15 6.83 1xmdA1 TYR 567 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.77 1xmdA1 HIS 568 H 0.05 0.56 0.41 -0.55 8.41 8.88 1xmdA1 HIS 568 HA -0.10 0.05 0.92 -0.75 4.63 4.75 1xmdA1 HIS 568 HB2 -0.04 -0.00 -0.07 -0.04 3.26 3.12 1xmdA1 HIS 568 HB3 -0.01 0.06 -0.12 -0.04 3.20 3.09 1xmdA1 HIS 568 HD2 0.06 0.02 -0.41 -0.04 6.97 6.59 1xmdA1 HIS 568 HE1 0.13 0.05 -0.27 -0.04 7.75 7.62 1xmdA1 ILE 569 H -0.07 0.56 0.38 -0.55 8.25 8.57 1xmdA1 ILE 569 HA 0.24 0.23 1.22 -0.75 4.18 5.12 1xmdA1 ILE 569 HB -0.11 -0.05 0.11 -0.04 1.89 1.79 1xmdA1 ILE 569 HG12 0.08 0.10 -0.11 -0.04 1.49 1.51 1xmdA1 ILE 569 HG13 0.06 -0.12 -0.31 -0.04 1.21 0.79 1xmdA1 ILE 569 HG23 0.44 0.01 -0.11 -0.04 0.93 1.23 1xmdA1 ILE 569 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.70 1xmdA1 ARG 570 H 0.14 0.71 0.42 -0.55 8.46 9.17 1xmdA1 ARG 570 HA 0.15 0.18 0.93 -0.75 4.34 4.84 1xmdA1 ARG 570 HB2 0.04 -0.01 0.09 -0.04 1.90 1.98 1xmdA1 ARG 570 HB3 0.06 -0.05 0.11 -0.04 1.80 1.88 1xmdA1 ARG 570 HG2 0.23 0.03 -0.18 -0.04 1.67 1.70 1xmdA1 ARG 570 HG3 0.17 0.01 -0.29 -0.04 1.67 1.51 1xmdA1 ARG 570 HD2 0.10 -0.01 -0.10 -0.04 3.22 3.17 1xmdA1 ARG 570 HD3 0.12 0.02 -0.06 -0.04 3.22 3.26 1xmdA1 ASP 571 H 0.04 0.17 0.17 -0.55 8.40 8.23 1xmdA1 ASP 571 HA -0.02 0.09 0.39 -0.75 4.63 4.34 1xmdA1 ASP 571 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 1xmdA1 ASP 571 HB3 -0.01 0.02 0.15 -0.04 2.70 2.81 1xmdA1 ASP 572 H -0.05 -0.05 -0.34 -0.55 8.40 7.42 1xmdA1 ASP 572 HA -0.13 0.29 1.03 -0.75 4.63 5.06 1xmdA1 ASP 572 HB2 -0.08 0.02 0.13 -0.04 2.71 2.73 1xmdA1 ASP 572 HB3 -0.06 -0.04 -0.08 -0.04 2.70 2.48 1xmdA1 ARG 573 H -0.14 0.22 -0.03 -0.55 8.46 7.97 1xmdA1 ARG 573 HA -0.25 0.27 0.69 -0.75 4.34 4.30 1xmdA1 ARG 573 HB2 -0.03 0.09 0.02 -0.04 1.90 1.94 1xmdA1 ARG 573 HB3 -0.08 0.05 -0.25 -0.04 1.80 1.48 1xmdA1 ARG 573 HG2 -0.00 -0.18 -0.15 -0.04 1.67 1.30 1xmdA1 ARG 573 HG3 0.01 -0.03 -0.33 -0.04 1.67 1.29 1xmdA1 ARG 573 HD2 0.08 -0.00 -0.15 -0.04 3.22 3.10 1xmdA1 ARG 573 HD3 0.05 0.03 -0.18 -0.04 3.22 3.08 1xmdA1 PHE 574 H 0.07 0.62 0.37 -0.55 8.34 8.85 1xmdA1 PHE 574 HA -0.05 0.17 1.06 -0.75 4.62 5.04 1xmdA1 PHE 574 HB2 -0.02 -0.02 0.17 -0.04 3.15 3.24 1xmdA1 PHE 574 HB3 -0.01 0.02 0.00 -0.04 3.06 3.03 1xmdA1 PHE 574 HD2 -0.48 0.01 0.08 -0.04 7.28 6.86 1xmdA1 PHE 574 HE2 -0.25 -0.03 -0.07 -0.04 7.38 6.99 1xmdA1 PHE 574 HZ -0.25 -0.01 -0.13 -0.04 7.32 6.90 1xmdA1 VAL 575 H -0.04 0.52 0.34 -0.55 8.24 8.50 1xmdA1 VAL 575 HA 0.18 0.20 1.14 -0.75 4.13 4.90 1xmdA1 VAL 575 HB -0.65 -0.06 0.08 -0.04 2.12 1.45 1xmdA1 VAL 575 HG13 0.35 0.02 -0.16 -0.04 0.97 1.14 1xmdA1 VAL 575 HG23 0.05 -0.00 -0.18 -0.04 0.95 0.78 1xmdA1 VAL 576 H 0.22 0.65 0.41 -0.55 8.24 8.97 1xmdA1 VAL 576 HA 0.03 0.27 1.28 -0.75 4.13 4.96 1xmdA1 VAL 576 HB -0.50 0.06 0.08 -0.04 2.12 1.72 1xmdA1 VAL 576 HG13 0.39 -0.02 -0.25 -0.04 0.97 1.05 1xmdA1 VAL 576 HG23 0.21 0.01 -0.01 -0.04 0.95 1.11 1xmdA1 ALA 577 H -0.25 0.79 0.48 -0.55 8.40 8.87 1xmdA1 ALA 577 HA -0.23 0.12 1.00 -0.75 4.34 4.47 1xmdA1 ALA 577 HB3 -0.36 0.01 0.04 -0.04 1.41 1.06 1xmdA1 CYS 578 H -0.19 0.52 0.40 -0.55 8.50 8.68 1xmdA1 CYS 578 HA -0.07 0.44 1.28 -0.75 4.58 5.49 1xmdA1 CYS 578 HB2 -0.09 -0.04 -0.01 -0.04 2.97 2.78 1xmdA1 CYS 578 HB3 -0.05 -0.05 0.17 -0.04 2.97 2.99 1xmdA1 SER 579 H 0.06 0.60 0.55 -0.55 8.46 9.12 1xmdA1 SER 579 HA -0.10 0.39 1.27 -0.75 4.49 5.30 1xmdA1 SER 579 HB2 -0.27 0.02 0.13 -0.04 3.95 3.78 1xmdA1 SER 579 HB3 -0.11 -0.05 -0.06 -0.04 3.93 3.67 1xmdA1 SER 580 H -0.22 0.53 0.49 -0.55 8.46 8.71 1xmdA1 SER 580 HA -0.30 0.29 0.73 -0.75 4.49 4.45 1xmdA1 SER 580 HB2 -0.24 0.12 0.06 -0.04 3.95 3.85 1xmdA1 SER 580 HB3 0.07 -0.01 -0.15 -0.04 3.93 3.80 1xmdA1 TRP 581 H -0.06 0.31 0.26 -0.55 7.97 7.93 1xmdA1 TRP 581 HA -0.04 0.27 1.11 -0.75 4.62 5.20 1xmdA1 TRP 581 HB2 -0.29 0.15 0.24 -0.04 3.23 3.29 1xmdA1 TRP 581 HB3 -0.07 -0.11 0.09 -0.04 3.23 3.10 1xmdA1 TRP 581 HD1 -0.13 0.22 0.11 -0.04 7.22 7.38 1xmdA1 TRP 581 HE1 0.02 0.06 -0.28 -0.04 10.20 9.96 1xmdA1 TRP 581 HE3 -0.00 0.12 -0.19 -0.04 7.59 7.48 1xmdA1 TRP 581 HZ2 0.03 0.07 -0.12 -0.04 7.44 7.38 1xmdA1 TRP 581 HZ3 -0.01 0.14 -0.11 -0.04 7.13 7.12 1xmdA1 TRP 581 HH2 0.00 0.02 -0.13 -0.04 7.19 7.03 1xmdA1 ARG 582 H 0.23 0.75 0.34 -0.55 8.46 9.23 1xmdA1 ARG 582 HA 0.06 0.12 0.44 -0.75 4.34 4.20 1xmdA1 ARG 582 HB2 0.11 -0.01 0.16 -0.04 1.90 2.12 1xmdA1 ARG 582 HB3 0.06 -0.04 0.03 -0.04 1.80 1.82 1xmdA1 ARG 582 HG2 0.05 -0.09 -0.03 -0.04 1.67 1.55 1xmdA1 ARG 582 HG3 0.08 0.12 -0.14 -0.04 1.67 1.69 1xmdA1 ARG 582 HD2 0.07 0.10 0.03 -0.04 3.22 3.38 1xmdA1 ARG 582 HD3 0.04 -0.09 -0.00 -0.04 3.22 3.13 1xmdA1 SER 583 H 0.17 0.12 -0.04 -0.55 8.46 8.16 1xmdA1 SER 583 HA 0.08 0.04 0.31 -0.75 4.49 4.17 1xmdA1 SER 583 HB2 0.15 -0.02 0.10 -0.04 3.95 4.14 1xmdA1 SER 583 HB3 0.07 -0.00 0.11 -0.04 3.93 4.07 1xmdA1 CYS 584 H 0.03 0.34 -1.04 -0.55 8.50 7.28 1xmdA1 CYS 584 HA 0.05 0.10 0.88 -0.75 4.58 4.85 1xmdA1 CYS 584 HB2 -0.69 -0.00 -0.02 -0.04 2.97 2.21 1xmdA1 CYS 584 HB3 -0.17 0.16 0.28 -0.04 2.97 3.20 1xmdA1 PRO 585 HA 0.02 0.14 0.44 -0.51 4.44 4.53 1xmdA1 PRO 585 HB2 0.02 0.00 0.01 -0.04 2.28 2.27 1xmdA1 PRO 585 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1xmdA1 PRO 585 HG2 0.02 -0.03 0.07 -0.04 2.03 2.06 1xmdA1 PRO 585 HG3 0.03 0.01 0.08 -0.04 2.03 2.10 1xmdA1 PRO 585 HD2 0.05 0.04 0.28 -0.04 3.68 4.02 1xmdA1 PRO 585 HD3 0.05 0.24 0.09 -0.04 3.65 3.98 1xmdA1 GLU 586 H 0.01 0.02 -0.24 -0.55 8.60 7.84 1xmdA1 GLU 586 HA 0.06 0.08 0.49 -0.75 4.29 4.17 1xmdA1 GLU 586 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 1xmdA1 GLU 586 HB3 0.04 0.05 -0.01 -0.04 1.99 2.02 1xmdA1 GLU 586 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 1xmdA1 GLU 586 HG3 0.04 0.03 0.02 -0.04 2.34 2.38 1xmdA1 THR 587 H -0.05 0.10 -0.13 -0.55 8.28 7.65 1xmdA1 THR 587 HA 0.19 0.08 0.55 -0.75 4.39 4.45 1xmdA1 THR 587 HB -0.75 -0.09 -0.04 -0.04 4.32 3.40 1xmdA1 THR 587 HG23 -0.42 -0.01 -0.13 -0.04 1.22 0.62 1xmdA1 ASP 588 H 0.47 0.17 0.01 -0.55 8.40 8.49 1xmdA1 ASP 588 HA 0.09 0.13 0.59 -0.75 4.63 4.68 1xmdA1 ASP 588 HB2 0.06 0.30 -0.23 -0.04 2.71 2.79 1xmdA1 ASP 588 HB3 0.06 -0.03 0.08 -0.04 2.70 2.77 1xmdA1 ALA 589 H 0.11 0.26 -0.04 -0.55 8.40 8.18 1xmdA1 ALA 589 HA 0.15 0.10 0.26 -0.75 4.34 4.10 1xmdA1 ALA 589 HB3 0.03 0.03 -0.18 -0.04 1.41 1.24 1xmdA1 GLU 590 H -0.00 0.14 -0.19 -0.55 8.60 8.01 1xmdA1 GLU 590 HA -0.08 0.06 0.40 -0.75 4.29 3.91 1xmdA1 GLU 590 HB2 -0.03 0.04 0.06 -0.04 2.09 2.12 1xmdA1 GLU 590 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 1xmdA1 GLU 590 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.28 1xmdA1 GLU 590 HG3 -0.06 0.01 -0.17 -0.04 2.34 2.07 1xmdA1 LYS 591 H -0.03 0.13 -0.25 -0.55 8.42 7.71 1xmdA1 LYS 591 HA -0.10 0.03 0.39 -0.75 4.32 3.89 1xmdA1 LYS 591 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.83 1xmdA1 LYS 591 HB3 -0.05 0.16 0.07 -0.04 1.79 1.93 1xmdA1 LYS 591 HG2 -0.08 0.10 -0.00 -0.04 1.46 1.44 1xmdA1 LYS 591 HG3 -0.12 -0.00 -0.07 -0.04 1.46 1.23 1xmdA1 LYS 591 HD2 -0.08 -0.07 0.05 -0.04 1.69 1.55 1xmdA1 LYS 591 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1xmdA1 LYS 591 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.88 1xmdA1 LYS 591 HE3 -0.06 0.06 0.00 -0.04 2.99 2.96 1xmdA1 LEU 592 H -0.10 0.47 -0.19 -0.55 8.37 8.00 1xmdA1 LEU 592 HA -0.22 0.08 0.39 -0.75 4.35 3.84 1xmdA1 LEU 592 HB2 -0.43 0.05 0.04 -0.04 1.64 1.25 1xmdA1 LEU 592 HB3 -0.25 0.08 0.06 -0.04 1.64 1.49 1xmdA1 LEU 592 HG -0.29 -0.05 -0.20 -0.04 1.64 1.06 1xmdA1 LEU 592 HD13 -0.26 0.00 -0.09 -0.04 0.93 0.54 1xmdA1 LEU 592 HD23 -0.86 0.01 -0.07 -0.04 0.89 -0.08 1xmdA1 VAL 593 H -0.15 0.49 -0.17 -0.55 8.24 7.86 1xmdA1 VAL 593 HA -0.16 0.02 0.38 -0.75 4.13 3.62 1xmdA1 VAL 593 HB -0.25 0.11 0.12 -0.04 2.12 2.06 1xmdA1 VAL 593 HG13 -0.66 -0.03 -0.18 -0.04 0.97 0.06 1xmdA1 VAL 593 HG23 -0.08 0.07 -0.02 -0.04 0.95 0.88 1xmdA1 GLN 594 H -0.27 0.56 -0.13 -0.55 8.47 8.08 1xmdA1 GLN 594 HA -0.40 -0.02 0.38 -0.75 4.36 3.57 1xmdA1 GLN 594 HB2 -0.22 0.17 0.15 -0.04 2.15 2.21 1xmdA1 GLN 594 HB3 -0.28 -0.04 0.02 -0.04 2.02 1.67 1xmdA1 GLN 594 HG2 -0.15 -0.07 0.03 -0.04 2.40 2.17 1xmdA1 GLN 594 HG3 -0.17 0.29 0.09 -0.04 2.39 2.55 1xmdA1 GLN 594 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.83 1xmdA1 GLN 594 HE22 -0.05 -0.03 -0.05 -0.04 7.69 7.51 1xmdA1 MET 595 H -0.26 0.53 -0.25 -0.55 8.47 7.95 1xmdA1 MET 595 HA -0.20 -0.00 0.40 -0.75 4.52 3.97 1xmdA1 MET 595 HB2 -0.21 0.12 0.19 -0.04 2.15 2.20 1xmdA1 MET 595 HB3 -0.15 -0.05 0.05 -0.04 2.03 1.84 1xmdA1 MET 595 HG2 -0.16 0.22 0.09 -0.04 2.63 2.73 1xmdA1 MET 595 HG3 -0.17 -0.00 -0.00 -0.04 2.56 2.34 1xmdA1 MET 595 HE3 -0.09 0.03 -0.10 -0.04 2.10 1.90 1xmdA1 ILE 596 H -0.29 0.54 -0.18 -0.55 8.25 7.77 1xmdA1 ILE 596 HA -0.36 0.08 0.50 -0.75 4.18 3.64 1xmdA1 ILE 596 HB -0.38 0.06 0.04 -0.04 1.89 1.56 1xmdA1 ILE 596 HG12 -1.35 -0.06 -0.14 -0.04 1.49 -0.09 1xmdA1 ILE 596 HG13 -0.54 0.01 -0.26 -0.04 1.21 0.37 1xmdA1 ILE 596 HG23 -0.11 0.04 0.02 -0.04 0.93 0.84 1xmdA1 ILE 596 HD13 -0.40 0.01 -0.09 -0.04 0.88 0.37 1xmdA1 PHE 597 H -0.16 0.57 -0.14 -0.55 8.34 8.06 1xmdA1 PHE 597 HA -0.37 0.00 0.41 -0.75 4.62 3.91 1xmdA1 PHE 597 HB2 -0.05 0.18 0.17 -0.04 3.15 3.40 1xmdA1 PHE 597 HB3 0.31 -0.05 0.01 -0.04 3.06 3.28 1xmdA1 PHE 597 HD2 0.03 -0.05 -0.09 -0.04 7.28 7.13 1xmdA1 PHE 597 HE2 0.25 -0.01 -0.13 -0.04 7.38 7.45 1xmdA1 PHE 597 HZ 0.21 -0.03 -0.43 -0.04 7.32 7.03 1xmdA1 HIS 598 H -0.02 0.48 -0.23 -0.55 8.41 8.10 1xmdA1 HIS 598 HA 0.16 -0.01 0.45 -0.75 4.63 4.47 1xmdA1 HIS 598 HB2 -0.01 0.21 0.13 -0.04 3.26 3.56 1xmdA1 HIS 598 HB3 0.05 -0.05 0.01 -0.04 3.20 3.17 1xmdA1 HIS 598 HD2 0.12 -0.06 -0.07 -0.04 6.97 6.91 1xmdA1 HIS 598 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 1xmdA1 ALA 599 H -0.07 0.32 -0.37 -0.55 8.40 7.74 1xmdA1 ALA 599 HA 0.04 0.00 0.41 -0.75 4.34 4.04 1xmdA1 ALA 599 HB3 -0.19 0.04 0.16 -0.04 1.41 1.38 1xmdA1 PHE 600 H -0.28 0.64 -0.09 -0.55 8.34 8.06 1xmdA1 PHE 600 HA 0.02 -0.01 0.34 -0.75 4.62 4.22 1xmdA1 PHE 600 HB2 -0.42 0.16 0.14 -0.04 3.15 2.98 1xmdA1 PHE 600 HB3 0.02 -0.04 -0.01 -0.04 3.06 2.98 1xmdA1 PHE 600 HD2 -0.99 -0.02 -0.02 -0.04 7.28 6.21 1xmdA1 PHE 600 HE2 -0.09 -0.04 -0.08 -0.04 7.38 7.13 1xmdA1 PHE 600 HZ -0.04 -0.03 -0.10 -0.04 7.32 7.11 1xmdA1 HIS 601 H 0.40 0.42 -0.32 -0.55 8.41 8.37 1xmdA1 HIS 601 HA 0.30 -0.01 0.40 -0.75 4.63 4.56 1xmdA1 HIS 601 HB2 0.31 0.04 0.15 -0.04 3.26 3.72 1xmdA1 HIS 601 HB3 0.19 0.24 0.24 -0.04 3.20 3.83 1xmdA1 HIS 601 HD2 0.06 0.04 -0.02 -0.04 6.97 7.00 1xmdA1 HIS 601 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.75 1xmdA1 ASP 602 H 0.22 0.59 0.03 -0.55 8.40 8.69 1xmdA1 ASP 602 HA -0.04 -0.05 0.37 -0.75 4.63 4.16 1xmdA1 ASP 602 HB2 0.11 0.09 0.09 -0.04 2.71 2.96 1xmdA1 ASP 602 HB3 0.07 -0.03 0.04 -0.04 2.70 2.74 1xmdA1 MET 603 H 0.19 0.58 -0.33 -0.55 8.47 8.37 1xmdA1 MET 603 HA 0.22 -0.00 0.39 -0.75 4.52 4.38 1xmdA1 MET 603 HB2 0.18 0.15 0.12 -0.04 2.15 2.56 1xmdA1 MET 603 HB3 0.15 -0.08 -0.02 -0.04 2.03 2.04 1xmdA1 MET 603 HG2 0.36 -0.08 -0.04 -0.04 2.63 2.83 1xmdA1 MET 603 HG3 0.22 0.18 0.03 -0.04 2.56 2.95 1xmdA1 MET 603 HE3 -0.51 -0.03 -0.05 -0.04 2.10 1.46 1xmdA1 ILE 604 H 0.27 0.59 -0.07 -0.55 8.25 8.49 1xmdA1 ILE 604 HA 0.18 0.03 0.45 -0.75 4.18 4.09 1xmdA1 ILE 604 HB 0.16 0.13 0.26 -0.04 1.89 2.39 1xmdA1 ILE 604 HG12 0.47 0.35 0.13 -0.04 1.49 2.41 1xmdA1 ILE 604 HG13 0.26 -0.06 -0.00 -0.04 1.21 1.37 1xmdA1 ILE 604 HG23 0.07 -0.03 -0.12 -0.04 0.93 0.80 1xmdA1 ILE 604 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 1xmdA1 GLN 605 H -0.03 0.76 0.07 -0.55 8.47 8.72 1xmdA1 GLN 605 HA -0.02 -0.05 0.44 -0.75 4.36 3.97 1xmdA1 GLN 605 HB2 -0.28 0.05 0.09 -0.04 2.15 1.97 1xmdA1 GLN 605 HB3 -0.10 0.12 0.09 -0.04 2.02 2.09 1xmdA1 GLN 605 HG2 -0.02 -0.06 -0.08 -0.04 2.40 2.20 1xmdA1 GLN 605 HG3 -0.05 -0.04 0.06 -0.04 2.39 2.32 1xmdA1 GLN 605 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1xmdA1 GLN 605 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.57 1xmdA1 LEU 606 H 0.06 0.67 -0.28 -0.55 8.37 8.27 1xmdA1 LEU 606 HA 0.05 -0.07 0.33 -0.75 4.35 3.92 1xmdA1 LEU 606 HB2 0.12 0.14 0.12 -0.04 1.64 1.98 1xmdA1 LEU 606 HB3 0.13 0.16 0.06 -0.04 1.64 1.94 1xmdA1 LEU 606 HG 0.09 -0.04 -0.03 -0.04 1.64 1.63 1xmdA1 LEU 606 HD13 0.08 -0.02 0.06 -0.04 0.93 1.01 1xmdA1 LEU 606 HD23 0.27 -0.03 -0.21 -0.04 0.89 0.88 1xmdA1 MET 607 H 0.07 0.42 -0.70 -0.55 8.47 7.71 1xmdA1 MET 607 HA 0.04 0.13 0.71 -0.75 4.52 4.65 1xmdA1 MET 607 HB2 0.06 0.07 0.09 -0.04 2.15 2.32 1xmdA1 MET 607 HB3 0.03 -0.06 0.03 -0.04 2.03 1.98 1xmdA1 MET 607 HG2 0.01 -0.10 -0.05 -0.04 2.63 2.45 1xmdA1 MET 607 HG3 0.09 0.46 0.16 -0.04 2.56 3.22 1xmdA1 MET 607 HE3 0.05 -0.04 0.08 -0.04 2.10 2.14 1xmdA1 ASN 608 H 0.05 0.36 0.10 -0.55 8.53 8.49 1xmdA1 ASN 608 HA 0.03 0.08 0.47 -0.75 4.76 4.59 1xmdA1 ASN 608 HB2 -0.02 -0.03 0.17 -0.04 2.88 2.97 1xmdA1 ASN 608 HB3 -0.09 -0.04 0.01 -0.04 2.79 2.62 1xmdA1 ASN 608 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.93 1xmdA1 ASN 608 HD22 -0.09 0.00 -0.03 -0.04 7.74 7.58 1xmdA1 THR 609 H 0.02 0.74 0.15 -0.55 8.28 8.65 1xmdA1 THR 609 HA 0.01 -0.01 0.37 -0.75 4.39 4.01 1xmdA1 THR 609 HB 0.03 0.04 -0.03 -0.04 4.32 4.32 1xmdA1 THR 609 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.16 1xmdA1 ALA 610 H 0.06 0.21 -0.81 -0.55 8.40 7.32 1xmdA1 ALA 610 HA 0.04 -0.00 0.54 -0.75 4.34 4.17 1xmdA1 ALA 610 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 1xmdA1 HIS 611 H 0.14 0.27 -0.59 -0.55 8.41 7.69 1xmdA1 HIS 611 HA -0.01 0.17 0.67 -0.75 4.63 4.70 1xmdA1 HIS 611 HB2 -0.00 0.39 0.17 -0.04 3.26 3.78 1xmdA1 HIS 611 HB3 -0.00 -0.12 -0.01 -0.04 3.20 3.03 1xmdA1 HIS 611 HD2 -0.01 -0.06 -0.02 -0.04 6.97 6.84 1xmdA1 HIS 611 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.61 1xmdA1 LEU 612 H 0.09 0.15 -0.00 -0.55 8.37 8.07 1xmdA1 LEU 612 HA 0.03 0.02 0.18 -0.75 4.35 3.83 1xmdA1 LEU 612 HB2 0.01 -0.04 -0.22 -0.04 1.64 1.35 1xmdA1 LEU 612 HB3 -0.01 0.31 -0.06 -0.04 1.64 1.84 1xmdA1 LEU 612 HG 0.00 -0.00 0.05 -0.04 1.64 1.65 1xmdA1 LEU 612 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1xmdA1 LEU 612 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82