============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. HIS 4 0.900 47.478 39.537 -5.160 -99.200 -91.000 TYR 10 0.840 46.125 43.770 2.813 -99.200 -91.000 HIS 11 0.900 50.204 39.812 2.977 -99.200 -91.000 TYR 13 0.840 51.902 48.310 10.306 -99.200 -91.000 PHE 24 1.000 45.171 18.068 8.174 -99.200 -91.000 TYR 33 0.840 45.881 21.715 24.547 -99.200 -91.000 TRP 35 1.040 38.878 27.881 25.152 -99.200 -91.000 TRP6 35 1.020 41.092 28.662 25.423 -99.200 -91.000 TYR 36 0.840 41.094 25.175 33.784 -99.200 -91.000 TYR 46 0.840 36.039 31.128 30.034 -99.200 -91.000 PHE 59 1.000 35.027 16.455 26.675 -99.200 -91.000 PHE 61 1.000 39.393 20.575 32.828 -99.200 -91.000 PHE 84 1.000 38.848 25.758 13.056 -99.200 -91.000 TYR 95 0.840 35.190 21.964 19.029 -99.200 -91.000 PHE 102 1.000 39.194 37.665 25.792 -99.200 -91.000 HIS 103 0.900 42.701 31.378 21.899 -99.200 -91.000 TYR 109 0.840 43.852 44.518 21.459 -99.200 -91.000 TYR 115 0.840 39.216 47.789 11.987 -99.200 -91.000 TYR 117 0.840 34.617 41.358 8.138 -99.200 -91.000 PHE 121 1.000 26.741 42.059 15.348 -99.200 -91.000 PHE 128 1.000 42.068 52.795 24.581 -99.200 -91.000 TYR 134 0.840 42.718 53.521 10.548 -99.200 -91.000 PHE 142 1.000 41.055 47.394 3.136 -99.200 -91.000 HIS 153 0.900 40.898 49.293 7.307 -99.200 -91.000 PHE 155 1.000 40.333 53.014 5.151 -99.200 -91.000 TYR 162 0.840 30.936 54.351 -3.871 -99.200 -91.000 TYR 194 0.840 37.040 53.034 1.133 -99.200 -91.000 PHE 219 1.000 31.262 75.624 18.840 -99.200 -91.000 PHE 233 1.000 27.963 65.693 18.724 -99.200 -91.000 PHE 236 1.000 21.403 58.283 9.804 -99.200 -91.000 PHE 241 1.000 27.713 58.537 -1.688 -99.200 -91.000 PHE 246 1.000 31.623 60.439 -9.891 -99.200 -91.000 TYR 255 0.840 19.586 61.693 16.614 -99.200 -91.000 PHE 264 1.000 29.111 68.441 38.217 -99.200 -91.000 TYR 272 0.840 29.799 70.160 25.661 -99.200 -91.000 HIS 273 0.900 37.514 68.727 23.311 -99.200 -91.000 PHE 275 1.000 32.204 76.713 27.080 -99.200 -91.000 TYR 276 0.840 38.383 73.832 28.986 -99.200 -91.000 HIS 291 0.900 34.198 92.598 28.348 -99.200 -91.000 PHE 298 1.000 36.156 83.243 32.258 -99.200 -91.000 TYR 300 0.840 28.609 78.222 33.960 -99.200 -91.000 PHE 318 1.000 39.583 80.076 18.650 -99.200 -91.000 PHE 330 1.000 29.288 78.015 10.650 -99.200 -91.000 PHE 339 1.000 34.970 81.934 17.731 -99.200 -91.000 HIS 347 0.900 32.369 87.429 30.494 -99.200 -91.000 PHE 353 1.000 21.908 85.003 40.400 -99.200 -91.000 PHE 376 1.000 25.175 85.854 26.279 -99.200 -91.000 HIS 402 0.900 13.969 89.167 44.627 -99.200 -91.000 TYR 420 0.840 27.694 74.510 24.497 -99.200 -91.000 PHE 424 1.000 26.112 70.262 18.853 -99.200 -91.000 TRP 426 1.040 22.384 79.744 13.912 -99.200 -91.000 TRP6 426 1.020 24.658 80.341 13.600 -99.200 -91.000 TYR 442 0.840 20.390 55.551 -5.808 -99.200 -91.000 PHE 443 1.000 19.980 57.621 2.988 -99.200 -91.000 PHE 452 1.000 21.065 47.946 25.062 -99.200 -91.000 PHE 455 1.000 27.065 55.587 31.870 -99.200 -91.000 PHE 460 1.000 14.110 61.770 29.923 -99.200 -91.000 TYR 467 0.840 12.202 54.405 23.134 -99.200 -91.000 PHE 475 1.000 17.609 48.279 11.245 -99.200 -91.000 PHE 476 1.000 22.564 41.743 14.283 -99.200 -91.000 HIS 478 0.900 12.544 42.001 14.124 -99.200 -91.000 HIS 479 0.900 19.875 43.142 7.709 -99.200 -91.000 PHE 481 1.000 13.123 35.511 10.843 -99.200 -91.000 TYR 488 0.840 20.442 27.802 6.956 -99.200 -91.000 PHE 521 1.000 -1.692 67.223 36.342 -99.200 -91.000 HIS 534 0.900 8.223 52.156 42.315 -99.200 -91.000 HIS 536 0.900 -0.045 53.498 35.969 -99.200 -91.000 PHE 537 1.000 4.713 50.805 34.075 -99.200 -91.000 TYR 544 0.840 8.607 49.462 37.378 -99.200 -91.000 PHE 549 1.000 16.065 46.863 51.572 -99.200 -91.000 PHE 554 1.000 12.209 53.467 36.390 -99.200 -91.000 HIS 558 0.900 16.747 48.964 29.123 -99.200 -91.000 TYR 559 0.840 20.206 42.052 23.390 -99.200 -91.000 TYR 565 0.840 16.844 53.328 33.371 -99.200 -91.000 TRP 570 1.040 14.297 60.796 35.420 -99.200 -91.000 TRP6 570 1.020 13.604 58.779 34.406 -99.200 -91.000 PHE 586 1.000 19.869 86.243 26.867 -99.200 -91.000 PHE 598 1.000 17.250 83.065 23.485 -99.200 -91.000 PHE 608 1.000 6.237 75.456 21.809 -99.200 -91.000 TYR 615 0.840 15.937 59.761 22.769 -99.200 -91.000 HIS 632 0.900 26.469 47.527 4.947 -99.200 -91.000 PHE 633 1.000 23.203 45.878 11.807 -99.200 -91.000 PHE 673 1.000 23.413 22.035 9.209 -99.200 -91.000 TYR 679 0.840 29.904 21.666 -2.151 -99.200 -91.000 PHE 682 1.000 35.864 19.384 3.521 -99.200 -91.000 TYR 686 0.840 39.878 19.985 5.981 -99.200 -91.000 TYR 687 0.840 45.468 17.166 -1.442 -99.200 -91.000 HIS 710 0.900 38.880 7.034 3.723 -99.200 -91.000 TYR 718 0.840 27.561 15.289 5.718 -99.200 -91.000 PHE 720 1.000 27.755 17.030 0.255 -99.200 -91.000 PHE 726 1.000 24.825 26.135 4.658 -99.200 -91.000 PHE 727 1.000 31.395 19.979 7.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0xA1 ASN 2 HA -0.01 0.05 0.25 -0.75 4.76 4.30 1d0xA1 ASN 2 HB2 0.13 0.07 0.06 -0.04 2.88 3.10 1d0xA1 ASN 2 HB3 0.45 -0.05 0.10 -0.04 2.79 3.24 1d0xA1 ASN 2 HD21 -0.06 0.11 -0.01 -0.04 7.03 7.03 1d0xA1 ASN 2 HD22 0.24 0.02 -0.00 -0.04 7.74 7.96 1d0xA1 PRO 3 HA 0.03 0.04 0.45 -0.51 4.44 4.46 1d0xA1 PRO 3 HB2 -0.10 0.07 -0.05 -0.04 2.28 2.16 1d0xA1 PRO 3 HB3 0.05 -0.10 0.15 -0.04 2.02 2.08 1d0xA1 PRO 3 HG2 -0.11 0.10 0.07 -0.04 2.03 2.04 1d0xA1 PRO 3 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1d0xA1 PRO 3 HD2 -0.10 0.14 0.17 -0.04 3.68 3.85 1d0xA1 PRO 3 HD3 -0.03 0.18 0.18 -0.04 3.65 3.94 1d0xA1 ILE 4 H -0.30 0.09 -0.52 -0.55 8.25 6.97 1d0xA1 ILE 4 HA -0.29 0.06 0.30 -0.75 4.18 3.50 1d0xA1 ILE 4 HB -0.60 -0.03 -0.00 -0.04 1.89 1.21 1d0xA1 ILE 4 HG12 -0.48 0.13 0.01 -0.04 1.49 1.11 1d0xA1 ILE 4 HG13 -1.28 -0.04 -0.02 -0.04 1.21 -0.18 1d0xA1 ILE 4 HG23 -0.30 0.03 -0.05 -0.04 0.93 0.57 1d0xA1 ILE 4 HD13 -0.56 -0.03 -0.02 -0.04 0.88 0.23 1d0xA1 HIS 5 H -0.14 0.80 -0.15 -0.55 8.41 8.37 1d0xA1 HIS 5 HA 0.07 0.24 1.00 -0.75 4.63 5.19 1d0xA1 HIS 5 HB2 -0.01 0.02 0.03 -0.04 3.26 3.26 1d0xA1 HIS 5 HB3 0.00 -0.04 0.14 -0.04 3.20 3.26 1d0xA1 HIS 5 HD2 0.03 0.05 -0.07 -0.04 6.97 6.93 1d0xA1 HIS 5 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 1d0xA1 ASP 6 H 0.02 0.30 -0.09 -0.55 8.40 8.09 1d0xA1 ASP 6 HA -0.05 0.15 0.82 -0.75 4.63 4.80 1d0xA1 ASP 6 HB2 0.01 0.11 -0.03 -0.04 2.71 2.76 1d0xA1 ASP 6 HB3 0.01 -0.05 0.17 -0.04 2.70 2.80 1d0xA1 ARG 7 H -0.22 0.32 0.07 -0.55 8.46 8.07 1d0xA1 ARG 7 HA -0.96 0.11 0.29 -0.75 4.34 3.02 1d0xA1 ARG 7 HB2 -0.13 -0.05 0.06 -0.04 1.90 1.73 1d0xA1 ARG 7 HB3 -0.15 0.05 0.14 -0.04 1.80 1.81 1d0xA1 ARG 7 HG2 -0.43 0.02 -0.03 -0.04 1.67 1.19 1d0xA1 ARG 7 HG3 -0.12 0.01 0.06 -0.04 1.67 1.57 1d0xA1 ARG 7 HD2 -0.03 -0.01 0.07 -0.04 3.22 3.22 1d0xA1 ARG 7 HD3 0.02 0.02 0.00 -0.04 3.22 3.23 1d0xA1 THR 8 H -0.09 -0.04 -0.85 -0.55 8.28 6.75 1d0xA1 THR 8 HA -0.04 0.23 0.87 -0.75 4.39 4.70 1d0xA1 THR 8 HB -0.02 -0.02 0.07 -0.04 4.32 4.32 1d0xA1 THR 8 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.04 1d0xA1 SER 9 H 0.01 0.77 0.15 -0.55 8.46 8.84 1d0xA1 SER 9 HA 0.05 0.09 0.55 -0.75 4.49 4.43 1d0xA1 SER 9 HB2 0.14 -0.18 0.19 -0.04 3.95 4.05 1d0xA1 SER 9 HB3 0.08 0.04 0.25 -0.04 3.93 4.26 1d0xA1 ASP 10 H 0.11 0.15 0.18 -0.55 8.40 8.29 1d0xA1 ASP 10 HA -0.01 0.13 0.41 -0.75 4.63 4.41 1d0xA1 ASP 10 HB2 0.18 -0.06 0.09 -0.04 2.71 2.88 1d0xA1 ASP 10 HB3 0.37 0.08 -0.05 -0.04 2.70 3.06 1d0xA1 TYR 11 H 0.24 0.00 -0.35 -0.55 8.29 7.64 1d0xA1 TYR 11 HA 0.10 0.08 0.34 -0.75 4.56 4.32 1d0xA1 TYR 11 HB2 0.03 -0.04 -0.02 -0.04 3.06 2.99 1d0xA1 TYR 11 HB3 0.06 0.00 -0.04 -0.04 2.98 2.96 1d0xA1 TYR 11 HD2 0.01 0.05 -0.16 -0.04 7.15 7.01 1d0xA1 TYR 11 HE2 -0.27 0.07 -0.07 -0.04 6.85 6.54 1d0xA1 HIS 12 H 0.29 0.05 -0.30 -0.55 8.41 7.91 1d0xA1 HIS 12 HA -0.20 0.07 0.20 -0.75 4.63 3.95 1d0xA1 HIS 12 HB2 0.02 0.02 -0.02 -0.04 3.26 3.24 1d0xA1 HIS 12 HB3 -0.04 0.07 -0.11 -0.04 3.20 3.08 1d0xA1 HIS 12 HD2 0.26 0.19 -0.10 -0.04 6.97 7.27 1d0xA1 HIS 12 HE1 0.04 0.00 -0.06 -0.04 7.75 7.69 1d0xA1 LYS 13 H -0.03 0.41 -0.13 -0.55 8.42 8.11 1d0xA1 LYS 13 HA -0.14 0.04 0.24 -0.75 4.32 3.70 1d0xA1 LYS 13 HB2 -0.29 -0.02 0.06 -0.04 1.87 1.59 1d0xA1 LYS 13 HB3 -0.96 0.02 -0.05 -0.04 1.79 0.75 1d0xA1 LYS 13 HG2 -0.56 -0.05 -0.04 -0.04 1.46 0.77 1d0xA1 LYS 13 HG3 -0.26 0.04 0.03 -0.04 1.46 1.22 1d0xA1 LYS 13 HD2 -0.17 -0.03 -0.04 -0.04 1.69 1.41 1d0xA1 LYS 13 HD3 -0.15 -0.06 -0.01 -0.04 1.68 1.42 1d0xA1 LYS 13 HE2 -0.08 -0.05 -0.00 -0.04 2.99 2.81 1d0xA1 LYS 13 HE3 -0.11 0.05 -0.02 -0.04 2.99 2.88 1d0xA1 TYR 14 H -0.07 0.49 -0.20 -0.55 8.29 7.97 1d0xA1 TYR 14 HA -0.08 0.25 0.88 -0.75 4.56 4.86 1d0xA1 TYR 14 HB2 -0.04 0.07 0.05 -0.04 3.06 3.10 1d0xA1 TYR 14 HB3 -0.07 -0.08 0.04 -0.04 2.98 2.83 1d0xA1 TYR 14 HD2 -0.03 0.09 0.02 -0.04 7.15 7.19 1d0xA1 TYR 14 HE2 -0.01 -0.04 0.01 -0.04 6.85 6.77 1d0xA1 LEU 15 H -0.17 0.57 -0.04 -0.55 8.37 8.17 1d0xA1 LEU 15 HA -0.06 0.19 1.03 -0.75 4.35 4.76 1d0xA1 LEU 15 HB2 -0.51 0.10 0.07 -0.04 1.64 1.26 1d0xA1 LEU 15 HB3 -0.10 -0.04 0.13 -0.04 1.64 1.58 1d0xA1 LEU 15 HG 0.05 -0.09 -0.46 -0.04 1.64 1.09 1d0xA1 LEU 15 HD13 0.33 -0.04 -0.02 -0.04 0.93 1.16 1d0xA1 LEU 15 HD23 0.10 0.03 0.06 -0.04 0.89 1.04 1d0xA1 LYS 16 H -0.19 0.39 -0.02 -0.55 8.42 8.05 1d0xA1 LYS 16 HA -0.15 0.25 1.26 -0.75 4.32 4.92 1d0xA1 LYS 16 HB2 -0.28 0.11 -0.04 -0.04 1.87 1.62 1d0xA1 LYS 16 HB3 -0.20 0.06 -0.03 -0.04 1.79 1.59 1d0xA1 LYS 16 HG2 -0.78 -0.07 -0.40 -0.04 1.46 0.17 1d0xA1 LYS 16 HG3 -0.91 -0.06 -0.15 -0.04 1.46 0.31 1d0xA1 LYS 16 HD2 -0.19 0.11 -0.04 -0.04 1.69 1.53 1d0xA1 LYS 16 HD3 -0.21 -0.10 -0.10 -0.04 1.68 1.24 1d0xA1 LYS 16 HE2 -0.13 -0.00 -0.04 -0.04 2.99 2.77 1d0xA1 LYS 16 HE3 -0.10 0.05 0.01 -0.04 2.99 2.91 1d0xA1 VAL 17 H -0.06 0.09 0.11 -0.55 8.24 7.83 1d0xA1 VAL 17 HA -0.04 0.08 0.56 -0.75 4.13 3.97 1d0xA1 VAL 17 HB -0.02 -0.04 0.10 -0.04 2.12 2.11 1d0xA1 VAL 17 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.87 1d0xA1 VAL 17 HG23 -0.03 0.01 0.02 -0.04 0.95 0.91 1d0xA1 LYS 18 H -0.03 0.09 0.15 -0.55 8.42 8.07 1d0xA1 LYS 18 HA 0.02 0.08 0.41 -0.75 4.32 4.08 1d0xA1 LYS 18 HB2 -0.03 0.08 0.11 -0.04 1.87 1.99 1d0xA1 LYS 18 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.70 1d0xA1 LYS 18 HG2 0.00 0.05 -0.13 -0.04 1.46 1.34 1d0xA1 LYS 18 HG3 0.00 0.05 0.02 -0.04 1.46 1.49 1d0xA1 LYS 18 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1d0xA1 LYS 18 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.50 1d0xA1 LYS 18 HE2 -0.02 -0.08 -0.03 -0.04 2.99 2.82 1d0xA1 LYS 18 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 1d0xA1 GLN 19 H 0.06 0.16 0.17 -0.55 8.47 8.31 1d0xA1 GLN 19 HA 0.01 0.15 0.94 -0.75 4.36 4.71 1d0xA1 GLN 19 HB2 0.06 -0.07 0.13 -0.04 2.15 2.23 1d0xA1 GLN 19 HB3 0.03 0.08 -0.01 -0.04 2.02 2.08 1d0xA1 GLN 19 HG2 0.03 0.01 -0.10 -0.04 2.40 2.31 1d0xA1 GLN 19 HG3 0.07 0.16 -0.06 -0.04 2.39 2.52 1d0xA1 GLN 19 HE21 0.13 -0.02 -0.02 -0.04 6.97 7.02 1d0xA1 GLN 19 HE22 0.06 0.08 -0.02 -0.04 7.69 7.76 1d0xA1 GLY 20 H 0.00 0.16 0.10 -0.55 8.43 8.15 1d0xA1 GLY 20 HA2 -0.00 0.13 0.62 -0.51 4.01 4.24 1d0xA1 GLY 20 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.79 1d0xA1 ASP 21 H -0.00 0.06 0.13 -0.55 8.40 8.04 1d0xA1 ASP 21 HA -0.00 0.08 0.40 -0.75 4.63 4.36 1d0xA1 ASP 21 HB2 -0.00 -0.08 0.18 -0.04 2.71 2.77 1d0xA1 ASP 21 HB3 -0.00 0.00 0.02 -0.04 2.70 2.68 1d0xA1 SER 22 H -0.00 0.03 0.00 -0.55 8.46 7.94 1d0xA1 SER 22 HA 0.00 0.24 0.95 -0.75 4.49 4.93 1d0xA1 SER 22 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 1d0xA1 SER 22 HB3 0.00 0.03 0.07 -0.04 3.93 3.98 1d0xA1 ASP 23 H 0.01 -0.05 0.23 -0.55 8.40 8.04 1d0xA1 ASP 23 HA -0.01 0.26 0.79 -0.75 4.63 4.91 1d0xA1 ASP 23 HB2 -0.00 0.02 -0.01 -0.04 2.71 2.68 1d0xA1 ASP 23 HB3 0.00 0.12 -0.06 -0.04 2.70 2.72 1d0xA1 LEU 24 H 0.01 -0.17 0.13 -0.55 8.37 7.79 1d0xA1 LEU 24 HA 0.05 0.08 0.41 -0.75 4.35 4.13 1d0xA1 LEU 24 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1d0xA1 LEU 24 HB3 0.05 -0.00 0.11 -0.04 1.64 1.76 1d0xA1 LEU 24 HG 0.02 -0.11 0.16 -0.04 1.64 1.67 1d0xA1 LEU 24 HD13 0.04 0.02 0.06 -0.04 0.93 1.01 1d0xA1 LEU 24 HD23 0.05 0.01 0.03 -0.04 0.89 0.94 1d0xA1 PHE 25 H 0.15 0.16 0.20 -0.55 8.34 8.30 1d0xA1 PHE 25 HA -0.07 0.13 0.44 -0.75 4.62 4.37 1d0xA1 PHE 25 HB2 -0.13 0.14 0.20 -0.04 3.15 3.32 1d0xA1 PHE 25 HB3 -0.08 -0.14 0.15 -0.04 3.06 2.95 1d0xA1 PHE 25 HD2 -0.09 -0.10 -0.09 -0.04 7.28 6.96 1d0xA1 PHE 25 HE2 0.13 -0.05 -0.01 -0.04 7.38 7.42 1d0xA1 PHE 25 HZ 0.07 0.43 0.06 -0.04 7.32 7.84 1d0xA1 LYS 26 H 0.15 0.03 -0.15 -0.55 8.42 7.90 1d0xA1 LYS 26 HA -0.00 0.10 0.35 -0.75 4.32 4.02 1d0xA1 LYS 26 HB2 0.09 -0.03 0.08 -0.04 1.87 1.96 1d0xA1 LYS 26 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.72 1d0xA1 LYS 26 HG2 0.02 0.04 0.04 -0.04 1.46 1.52 1d0xA1 LYS 26 HG3 0.07 0.02 0.04 -0.04 1.46 1.54 1d0xA1 LYS 26 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1d0xA1 LYS 26 HD3 0.02 0.00 -0.05 -0.04 1.68 1.60 1d0xA1 LYS 26 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1d0xA1 LYS 26 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1d0xA1 LEU 27 H -0.04 0.28 -0.48 -0.55 8.37 7.59 1d0xA1 LEU 27 HA -0.03 -0.03 0.31 -0.75 4.35 3.84 1d0xA1 LEU 27 HB2 -0.04 0.36 0.02 -0.04 1.64 1.94 1d0xA1 LEU 27 HB3 -0.04 0.03 -0.11 -0.04 1.64 1.47 1d0xA1 LEU 27 HG -0.02 -0.01 -0.04 -0.04 1.64 1.54 1d0xA1 LEU 27 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1d0xA1 LEU 27 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.61 1d0xA1 THR 28 H -0.18 0.41 -0.18 -0.55 8.28 7.78 1d0xA1 THR 28 HA -0.07 0.10 0.54 -0.75 4.39 4.20 1d0xA1 THR 28 HB -0.11 -0.15 0.13 -0.04 4.32 4.14 1d0xA1 THR 28 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.01 1d0xA1 VAL 29 H -0.14 0.40 -0.45 -0.55 8.24 7.50 1d0xA1 VAL 29 HA -0.15 0.10 0.59 -0.75 4.13 3.91 1d0xA1 VAL 29 HB -0.06 0.14 0.14 -0.04 2.12 2.30 1d0xA1 VAL 29 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.69 1d0xA1 VAL 29 HG23 -0.18 0.00 -0.02 -0.04 0.95 0.72 1d0xA1 SER 30 H -0.03 0.34 0.21 -0.55 8.46 8.44 1d0xA1 SER 30 HA -0.00 0.04 0.48 -0.75 4.49 4.25 1d0xA1 SER 30 HB2 0.01 0.17 -0.15 -0.04 3.95 3.94 1d0xA1 SER 30 HB3 0.03 0.04 -0.05 -0.04 3.93 3.91 1d0xA1 ASP 31 H -0.00 0.10 0.15 -0.55 8.40 8.09 1d0xA1 ASP 31 HA -0.01 0.18 0.57 -0.75 4.63 4.63 1d0xA1 ASP 31 HB2 -0.02 0.01 -0.00 -0.04 2.71 2.65 1d0xA1 ASP 31 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 1d0xA1 LYS 32 H -0.04 -0.03 -0.07 -0.55 8.42 7.73 1d0xA1 LYS 32 HA -0.22 0.06 0.40 -0.75 4.32 3.80 1d0xA1 LYS 32 HB2 -0.21 0.00 -0.07 -0.04 1.87 1.55 1d0xA1 LYS 32 HB3 -0.57 0.01 0.01 -0.04 1.79 1.20 1d0xA1 LYS 32 HG2 -0.03 -0.12 0.09 -0.04 1.46 1.35 1d0xA1 LYS 32 HG3 0.09 0.03 0.02 -0.04 1.46 1.55 1d0xA1 LYS 32 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1d0xA1 LYS 32 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 1d0xA1 LYS 32 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1d0xA1 LYS 32 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.93 1d0xA1 ARG 33 H -0.38 0.20 0.23 -0.55 8.46 7.96 1d0xA1 ARG 33 HA -0.16 0.18 0.95 -0.75 4.34 4.55 1d0xA1 ARG 33 HB2 -0.15 -0.03 0.16 -0.04 1.90 1.84 1d0xA1 ARG 33 HB3 -0.15 -0.02 0.07 -0.04 1.80 1.66 1d0xA1 ARG 33 HG2 -0.04 0.09 -0.07 -0.04 1.67 1.61 1d0xA1 ARG 33 HG3 -0.07 0.17 -0.15 -0.04 1.67 1.59 1d0xA1 ARG 33 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 1d0xA1 ARG 33 HD3 0.02 0.06 -0.01 -0.04 3.22 3.25 1d0xA1 TYR 34 H -0.08 0.22 0.13 -0.55 8.29 8.01 1d0xA1 TYR 34 HA -0.26 0.27 1.59 -0.75 4.56 5.41 1d0xA1 TYR 34 HB2 -0.46 -0.01 -0.06 -0.04 3.06 2.48 1d0xA1 TYR 34 HB3 -0.45 -0.00 -0.00 -0.04 2.98 2.48 1d0xA1 TYR 34 HD2 -0.16 0.02 -0.37 -0.04 7.15 6.60 1d0xA1 TYR 34 HE2 -0.06 0.03 -0.14 -0.04 6.85 6.63 1d0xA1 ILE 35 H -0.29 0.67 0.40 -0.55 8.25 8.47 1d0xA1 ILE 35 HA -0.47 0.15 0.90 -0.75 4.18 4.01 1d0xA1 ILE 35 HB -0.44 -0.04 -0.35 -0.04 1.89 1.02 1d0xA1 ILE 35 HG12 -0.41 0.06 -0.16 -0.04 1.49 0.95 1d0xA1 ILE 35 HG13 -0.68 -0.00 -0.19 -0.04 1.21 0.29 1d0xA1 ILE 35 HG23 -0.72 -0.01 -0.28 -0.04 0.93 -0.11 1d0xA1 ILE 35 HD13 -0.18 -0.02 -0.12 -0.04 0.88 0.52 1d0xA1 TRP 36 H -0.11 0.81 0.28 -0.55 7.97 8.40 1d0xA1 TRP 36 HA -0.14 0.26 1.11 -0.75 4.62 5.11 1d0xA1 TRP 36 HB2 -0.22 -0.03 0.11 -0.04 3.23 3.04 1d0xA1 TRP 36 HB3 -0.30 -0.03 -0.05 -0.04 3.23 2.80 1d0xA1 TRP 36 HD1 -0.19 0.06 -0.32 -0.04 7.22 6.73 1d0xA1 TRP 36 HE1 -0.16 -0.04 -0.11 -0.04 10.20 9.84 1d0xA1 TRP 36 HE3 -0.16 0.08 -0.36 -0.04 7.59 7.11 1d0xA1 TRP 36 HZ2 -0.95 0.04 -0.10 -0.04 7.44 6.38 1d0xA1 TRP 36 HZ3 -0.17 -0.05 -0.16 -0.04 7.13 6.71 1d0xA1 TRP 36 HH2 -0.63 0.03 -0.08 -0.04 7.19 6.47 1d0xA1 TYR 37 H 0.09 0.75 0.32 -0.55 8.29 8.89 1d0xA1 TYR 37 HA 0.18 0.15 0.73 -0.75 4.56 4.87 1d0xA1 TYR 37 HB2 0.17 0.02 -0.10 -0.04 3.06 3.11 1d0xA1 TYR 37 HB3 -0.27 0.01 -0.27 -0.04 2.98 2.41 1d0xA1 TYR 37 HD2 -0.10 0.06 -0.53 -0.04 7.15 6.54 1d0xA1 TYR 37 HE2 0.11 0.06 -0.27 -0.04 6.85 6.70 1d0xA1 ASN 38 H 0.18 0.19 0.05 -0.55 8.53 8.41 1d0xA1 ASN 38 HA -0.21 0.34 0.77 -0.75 4.76 4.90 1d0xA1 ASN 38 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.90 1d0xA1 ASN 38 HB3 -0.11 0.06 -0.17 -0.04 2.79 2.53 1d0xA1 ASN 38 HD21 -1.36 0.08 -0.38 -0.04 7.03 5.33 1d0xA1 ASN 38 HD22 -0.79 1.04 0.16 -0.04 7.74 8.11 1d0xA1 PRO 39 HA 0.52 0.05 0.26 -0.51 4.44 4.75 1d0xA1 PRO 39 HB2 0.10 0.03 -0.01 -0.04 2.28 2.37 1d0xA1 PRO 39 HB3 0.18 -0.04 0.04 -0.04 2.02 2.16 1d0xA1 PRO 39 HG2 -0.02 0.04 -0.12 -0.04 2.03 1.89 1d0xA1 PRO 39 HG3 -0.09 0.04 -0.15 -0.04 2.03 1.79 1d0xA1 PRO 39 HD2 -0.08 0.13 -0.08 -0.04 3.68 3.61 1d0xA1 PRO 39 HD3 -0.15 0.20 0.05 -0.04 3.65 3.71 1d0xA1 ASP 40 H 0.04 0.00 -1.38 -0.55 8.40 6.51 1d0xA1 ASP 40 HA 0.04 0.20 0.46 -0.75 4.63 4.58 1d0xA1 ASP 40 HB2 0.00 -0.03 -0.38 -0.04 2.71 2.27 1d0xA1 ASP 40 HB3 -0.01 -0.24 -0.22 -0.04 2.70 2.19 1d0xA1 PRO 41 HA -0.04 0.24 0.63 -0.51 4.44 4.76 1d0xA1 PRO 41 HB2 -0.01 0.03 0.19 -0.04 2.28 2.45 1d0xA1 PRO 41 HB3 -0.01 0.06 0.19 -0.04 2.02 2.22 1d0xA1 PRO 41 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1d0xA1 PRO 41 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1d0xA1 PRO 41 HD2 0.02 0.12 0.11 -0.04 3.68 3.90 1d0xA1 PRO 41 HD3 0.05 0.23 -0.02 -0.04 3.65 3.86 1d0xA1 LYS 42 H -0.01 -0.18 -1.69 -0.55 8.42 5.98 1d0xA1 LYS 42 HA -0.02 0.11 0.44 -0.75 4.32 4.09 1d0xA1 LYS 42 HB2 -0.00 -0.05 -0.07 -0.04 1.87 1.70 1d0xA1 LYS 42 HB3 -0.01 0.01 0.10 -0.04 1.79 1.84 1d0xA1 LYS 42 HG2 -0.01 0.03 0.00 -0.04 1.46 1.45 1d0xA1 LYS 42 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 1d0xA1 LYS 42 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1d0xA1 LYS 42 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 1d0xA1 LYS 42 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1d0xA1 LYS 42 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1d0xA1 GLU 43 H -0.05 0.28 -0.45 -0.55 8.60 7.84 1d0xA1 GLU 43 HA -0.07 0.04 0.31 -0.75 4.29 3.81 1d0xA1 GLU 43 HB2 -0.09 0.16 -0.00 -0.04 2.09 2.11 1d0xA1 GLU 43 HB3 -0.12 -0.35 0.25 -0.04 1.99 1.74 1d0xA1 GLU 43 HG2 -0.06 -0.09 0.08 -0.04 2.34 2.23 1d0xA1 GLU 43 HG3 -0.05 0.47 0.41 -0.04 2.34 3.13 1d0xA1 ARG 44 H -0.18 -0.43 0.30 -0.55 8.46 7.59 1d0xA1 ARG 44 HA -0.23 0.11 0.37 -0.75 4.34 3.84 1d0xA1 ARG 44 HB2 -0.09 0.15 0.37 -0.04 1.90 2.29 1d0xA1 ARG 44 HB3 -0.09 -0.06 -0.32 -0.04 1.80 1.29 1d0xA1 ARG 44 HG2 -0.08 -0.01 0.11 -0.04 1.67 1.65 1d0xA1 ARG 44 HG3 -0.05 0.03 0.03 -0.04 1.67 1.64 1d0xA1 ARG 44 HD2 -0.08 -0.08 -0.22 -0.04 3.22 2.81 1d0xA1 ARG 44 HD3 -0.06 -0.01 -0.33 -0.04 3.22 2.77 1d0xA1 ASP 45 H -0.19 -0.19 0.24 -0.55 8.40 7.71 1d0xA1 ASP 45 HA -0.07 0.20 0.54 -0.75 4.63 4.55 1d0xA1 ASP 45 HB2 -0.15 -0.09 -0.04 -0.04 2.71 2.39 1d0xA1 ASP 45 HB3 -0.19 0.09 -0.02 -0.04 2.70 2.54 1d0xA1 SER 46 H -0.28 -0.24 0.16 -0.55 8.46 7.56 1d0xA1 SER 46 HA -0.10 0.24 0.98 -0.75 4.49 4.86 1d0xA1 SER 46 HB2 -0.12 -0.14 0.13 -0.04 3.95 3.79 1d0xA1 SER 46 HB3 -0.10 0.07 0.05 -0.04 3.93 3.91 1d0xA1 TYR 47 H 0.06 0.36 0.23 -0.55 8.29 8.39 1d0xA1 TYR 47 HA -0.10 0.26 0.79 -0.75 4.56 4.76 1d0xA1 TYR 47 HB2 -0.15 -0.03 -0.18 -0.04 3.06 2.66 1d0xA1 TYR 47 HB3 0.03 0.04 -0.09 -0.04 2.98 2.93 1d0xA1 TYR 47 HD2 -0.06 0.01 -0.49 -0.04 7.15 6.57 1d0xA1 TYR 47 HE2 -0.07 0.00 -0.14 -0.04 6.85 6.61 1d0xA1 GLU 48 H -0.23 0.75 0.45 -0.55 8.60 9.02 1d0xA1 GLU 48 HA 0.05 0.16 0.77 -0.75 4.29 4.52 1d0xA1 GLU 48 HB2 -0.72 -0.04 -0.02 -0.04 2.09 1.26 1d0xA1 GLU 48 HB3 -0.11 0.03 0.13 -0.04 1.99 2.00 1d0xA1 GLU 48 HG2 -0.09 0.02 -0.62 -0.04 2.34 1.62 1d0xA1 GLU 48 HG3 -0.08 -0.06 -0.08 -0.04 2.34 2.08 1d0xA1 CYS 49 H 0.02 0.18 0.16 -0.55 8.50 8.32 1d0xA1 CYS 49 HA -0.33 0.38 0.83 -0.75 4.58 4.71 1d0xA1 CYS 49 HB2 -0.47 -0.00 0.02 -0.04 2.97 2.47 1d0xA1 CYS 49 HB3 -0.17 -0.03 0.13 -0.04 2.97 2.86 1d0xA1 GLY 50 H -0.13 0.57 0.31 -0.55 8.43 8.63 1d0xA1 GLY 50 HA2 0.26 0.26 0.94 -0.51 4.01 4.96 1d0xA1 GLY 50 HA3 0.13 0.01 0.19 -0.51 4.01 3.83 1d0xA1 GLU 51 H 0.17 0.29 0.14 -0.55 8.60 8.65 1d0xA1 GLU 51 HA -0.17 0.21 0.91 -0.75 4.29 4.48 1d0xA1 GLU 51 HB2 -0.21 0.00 -0.02 -0.04 2.09 1.82 1d0xA1 GLU 51 HB3 0.08 -0.01 0.12 -0.04 1.99 2.13 1d0xA1 GLU 51 HG2 -0.08 -0.08 -0.47 -0.04 2.34 1.67 1d0xA1 GLU 51 HG3 -0.34 0.13 -0.08 -0.04 2.34 2.01 1d0xA1 ILE 52 H -0.20 0.55 0.31 -0.55 8.25 8.37 1d0xA1 ILE 52 HA 0.09 0.06 0.50 -0.75 4.18 4.08 1d0xA1 ILE 52 HB -0.11 0.02 0.20 -0.04 1.89 1.96 1d0xA1 ILE 52 HG12 -0.27 -0.07 -0.13 -0.04 1.49 0.98 1d0xA1 ILE 52 HG13 -0.25 0.11 -0.09 -0.04 1.21 0.94 1d0xA1 ILE 52 HG23 0.12 -0.02 -0.09 -0.04 0.93 0.90 1d0xA1 ILE 52 HD13 -0.33 -0.00 -0.11 -0.04 0.88 0.40 1d0xA1 VAL 53 H 0.05 0.55 0.57 -0.55 8.24 8.87 1d0xA1 VAL 53 HA -0.02 0.16 0.81 -0.75 4.13 4.34 1d0xA1 VAL 53 HB -0.01 -0.02 0.12 -0.04 2.12 2.18 1d0xA1 VAL 53 HG13 0.00 0.10 -0.05 -0.04 0.97 0.98 1d0xA1 VAL 53 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 1d0xA1 SER 54 H 0.06 0.31 0.29 -0.55 8.46 8.57 1d0xA1 SER 54 HA 0.03 0.12 0.43 -0.75 4.49 4.32 1d0xA1 SER 54 HB2 0.01 0.06 0.21 -0.04 3.95 4.18 1d0xA1 SER 54 HB3 0.00 -0.00 -0.34 -0.04 3.93 3.56 1d0xA1 GLU 55 H 0.02 0.31 0.23 -0.55 8.60 8.62 1d0xA1 GLU 55 HA 0.02 0.07 0.89 -0.75 4.29 4.52 1d0xA1 GLU 55 HB2 -0.09 0.20 0.11 -0.04 2.09 2.27 1d0xA1 GLU 55 HB3 0.15 -0.01 -0.15 -0.04 1.99 1.94 1d0xA1 GLU 55 HG2 0.04 -0.06 -0.03 -0.04 2.34 2.25 1d0xA1 GLU 55 HG3 -0.00 -0.01 -0.22 -0.04 2.34 2.07 1d0xA1 THR 56 H -0.09 0.66 0.41 -0.55 8.28 8.71 1d0xA1 THR 56 HA -0.04 0.24 0.93 -0.75 4.39 4.77 1d0xA1 THR 56 HB -0.04 0.00 0.19 -0.04 4.32 4.43 1d0xA1 THR 56 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 1d0xA1 SER 57 H -0.04 0.17 0.17 -0.55 8.46 8.22 1d0xA1 SER 57 HA -0.06 0.15 0.41 -0.75 4.49 4.24 1d0xA1 SER 57 HB2 -0.04 0.03 0.04 -0.04 3.95 3.94 1d0xA1 SER 57 HB3 -0.03 0.07 0.15 -0.04 3.93 4.07 1d0xA1 ASP 58 H -0.09 -0.17 -0.58 -0.55 8.40 7.01 1d0xA1 ASP 58 HA -0.09 0.26 0.97 -0.75 4.63 5.01 1d0xA1 ASP 58 HB2 -0.05 -0.02 0.03 -0.04 2.71 2.64 1d0xA1 ASP 58 HB3 -0.04 0.06 -0.11 -0.04 2.70 2.56 1d0xA1 SER 59 H -0.15 0.06 0.12 -0.55 8.46 7.95 1d0xA1 SER 59 HA -0.20 -0.05 0.93 -0.75 4.49 4.41 1d0xA1 SER 59 HB2 -0.00 0.05 -0.39 -0.04 3.95 3.57 1d0xA1 SER 59 HB3 -0.05 -0.07 -0.36 -0.04 3.93 3.42 1d0xA1 PHE 60 H 0.13 0.76 0.35 -0.55 8.34 9.03 1d0xA1 PHE 60 HA 0.02 0.22 1.31 -0.75 4.62 5.41 1d0xA1 PHE 60 HB2 0.13 -0.08 -0.09 -0.04 3.15 3.07 1d0xA1 PHE 60 HB3 0.08 0.06 0.01 -0.04 3.06 3.16 1d0xA1 PHE 60 HD2 0.02 0.02 -0.11 -0.04 7.28 7.17 1d0xA1 PHE 60 HE2 -0.02 0.06 -0.01 -0.04 7.38 7.37 1d0xA1 PHE 60 HZ -0.04 0.04 -0.05 -0.04 7.32 7.23 1d0xA1 THR 61 H 0.20 1.04 0.47 -0.55 8.28 9.44 1d0xA1 THR 61 HA -0.04 0.28 1.25 -0.75 4.39 5.13 1d0xA1 THR 61 HB 0.02 -0.05 -0.04 -0.04 4.32 4.20 1d0xA1 THR 61 HG23 -0.08 0.00 -0.13 -0.04 1.22 0.97 1d0xA1 PHE 62 H -0.60 0.64 0.26 -0.55 8.34 8.09 1d0xA1 PHE 62 HA -0.04 0.09 1.05 -0.75 4.62 4.96 1d0xA1 PHE 62 HB2 -0.05 0.04 -0.56 -0.04 3.15 2.54 1d0xA1 PHE 62 HB3 -0.06 -0.04 -0.47 -0.04 3.06 2.45 1d0xA1 PHE 62 HD2 -0.09 0.11 -0.58 -0.04 7.28 6.69 1d0xA1 PHE 62 HE2 -0.63 -0.02 -0.34 -0.04 7.38 6.36 1d0xA1 PHE 62 HZ -0.20 -0.00 -0.22 -0.04 7.32 6.86 1d0xA1 LYS 63 H 0.14 0.58 0.22 -0.55 8.42 8.81 1d0xA1 LYS 63 HA -0.04 0.11 0.46 -0.75 4.32 4.10 1d0xA1 LYS 63 HB2 0.06 0.06 0.17 -0.04 1.87 2.13 1d0xA1 LYS 63 HB3 0.07 0.11 -0.03 -0.04 1.79 1.91 1d0xA1 LYS 63 HG2 0.01 0.08 -0.08 -0.04 1.46 1.43 1d0xA1 LYS 63 HG3 -0.02 -0.07 -0.16 -0.04 1.46 1.17 1d0xA1 LYS 63 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1d0xA1 LYS 63 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1d0xA1 LYS 63 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1d0xA1 LYS 63 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1d0xA1 THR 64 H -0.01 0.42 0.04 -0.55 8.28 8.18 1d0xA1 THR 64 HA 0.19 0.15 0.60 -0.75 4.39 4.58 1d0xA1 THR 64 HB 0.19 -0.12 0.17 -0.04 4.32 4.52 1d0xA1 THR 64 HG23 -0.26 0.20 -0.02 -0.04 1.22 1.09 1d0xA1 VAL 65 H 0.39 0.11 0.11 -0.55 8.24 8.30 1d0xA1 VAL 65 HA 0.14 0.19 0.48 -0.75 4.13 4.18 1d0xA1 ASP 66 H 0.11 0.02 -0.02 -0.55 8.40 7.96 1d0xA1 ASP 66 HA 0.05 0.13 0.39 -0.75 4.63 4.45 1d0xA1 ASP 66 HB2 0.04 0.02 -0.06 -0.04 2.71 2.66 1d0xA1 ASP 66 HB3 0.04 0.06 0.08 -0.04 2.70 2.85 1d0xA1 GLY 67 H 0.06 -0.11 -0.49 -0.55 8.43 7.34 1d0xA1 GLY 67 HA2 0.03 0.14 0.16 -0.51 4.01 3.83 1d0xA1 GLY 67 HA3 0.02 0.26 0.92 -0.51 4.01 4.71 1d0xA1 GLN 68 H 0.01 -0.09 -0.01 -0.55 8.47 7.83 1d0xA1 GLN 68 HA -0.04 0.16 0.59 -0.75 4.36 4.31 1d0xA1 GLN 68 HB2 -0.03 0.04 0.02 -0.04 2.15 2.14 1d0xA1 GLN 68 HB3 -0.02 -0.11 0.07 -0.04 2.02 1.92 1d0xA1 GLN 68 HG2 -0.12 0.08 -0.71 -0.04 2.40 1.61 1d0xA1 GLN 68 HG3 -0.07 0.04 -0.04 -0.04 2.39 2.29 1d0xA1 GLN 68 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.83 1d0xA1 GLN 68 HE22 -0.10 0.11 -0.07 -0.04 7.69 7.59 1d0xA1 ASP 69 H -0.08 0.14 0.19 -0.55 8.40 8.10 1d0xA1 ASP 69 HA -0.21 0.27 0.68 -0.75 4.63 4.61 1d0xA1 ARG 70 H -0.65 0.65 0.37 -0.55 8.46 8.28 1d0xA1 ARG 70 HA -0.32 0.13 0.71 -0.75 4.34 4.10 1d0xA1 ARG 70 HB2 -0.75 0.04 -0.08 -0.04 1.90 1.08 1d0xA1 ARG 70 HB3 -0.99 -0.01 -0.08 -0.04 1.80 0.68 1d0xA1 ARG 70 HG2 -0.17 -0.04 0.10 -0.04 1.67 1.52 1d0xA1 ARG 70 HG3 -0.20 0.05 -0.01 -0.04 1.67 1.48 1d0xA1 ARG 70 HD2 -0.05 -0.00 -0.07 -0.04 3.22 3.05 1d0xA1 ARG 70 HD3 -0.12 -0.03 -0.11 -0.04 3.22 2.91 1d0xA1 GLN 71 H -0.20 0.23 0.17 -0.55 8.47 8.12 1d0xA1 GLN 71 HA -0.13 0.33 1.28 -0.75 4.36 5.09 1d0xA1 GLN 71 HB2 -0.08 -0.04 -0.04 -0.04 2.15 1.95 1d0xA1 GLN 71 HB3 -0.02 -0.03 -0.15 -0.04 2.02 1.77 1d0xA1 GLN 71 HG2 -0.01 0.16 -0.06 -0.04 2.40 2.45 1d0xA1 GLN 71 HG3 -0.07 -0.01 -0.11 -0.04 2.39 2.16 1d0xA1 GLN 71 HE21 -0.03 -0.01 -0.12 -0.04 6.97 6.77 1d0xA1 GLN 71 HE22 -0.03 0.01 -0.18 -0.04 7.69 7.45 1d0xA1 VAL 72 H 0.14 0.71 0.34 -0.55 8.24 8.88 1d0xA1 VAL 72 HA 0.13 0.23 1.16 -0.75 4.13 4.90 1d0xA1 VAL 72 HB 0.33 0.00 -0.42 -0.04 2.12 1.99 1d0xA1 VAL 72 HG13 0.20 0.01 -0.09 -0.04 0.97 1.05 1d0xA1 VAL 72 HG23 0.59 0.00 -0.32 -0.04 0.95 1.18 1d0xA1 LYS 73 H 0.10 0.21 0.13 -0.55 8.42 8.31 1d0xA1 LYS 73 HA 0.01 0.14 0.59 -0.75 4.32 4.31 1d0xA1 LYS 73 HB2 0.06 0.04 0.17 -0.04 1.87 2.09 1d0xA1 LYS 73 HB3 0.05 -0.03 0.00 -0.04 1.79 1.76 1d0xA1 LYS 73 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1d0xA1 LYS 73 HG3 0.01 0.04 0.05 -0.04 1.46 1.51 1d0xA1 LYS 73 HD2 -0.02 0.09 0.05 -0.04 1.69 1.77 1d0xA1 LYS 73 HD3 0.01 -0.05 -0.13 -0.04 1.68 1.47 1d0xA1 LYS 73 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1d0xA1 LYS 73 HE3 -0.02 0.07 -0.05 -0.04 2.99 2.94 1d0xA1 LYS 74 H -0.10 0.60 0.48 -0.55 8.42 8.85 1d0xA1 LYS 74 HA 0.06 0.04 0.41 -0.75 4.32 4.08 1d0xA1 LYS 74 HB2 -0.14 0.10 0.14 -0.04 1.87 1.92 1d0xA1 LYS 74 HB3 -0.10 0.05 -0.04 -0.04 1.79 1.67 1d0xA1 LYS 74 HG2 -1.54 -0.02 -0.11 -0.04 1.46 -0.25 1d0xA1 LYS 74 HG3 -0.66 -0.12 -0.42 -0.04 1.46 0.22 1d0xA1 LYS 74 HD2 -0.24 0.04 -0.26 -0.04 1.69 1.18 1d0xA1 LYS 74 HD3 -0.21 0.01 -0.09 -0.04 1.68 1.35 1d0xA1 LYS 74 HE2 -0.30 -0.02 -0.09 -0.04 2.99 2.53 1d0xA1 LYS 74 HE3 -0.72 -0.01 -0.15 -0.04 2.99 2.07 1d0xA1 ASP 75 H 0.01 0.15 -0.03 -0.55 8.40 7.98 1d0xA1 ASP 75 HA 0.06 0.22 0.50 -0.75 4.63 4.66 1d0xA1 ASP 75 HB2 0.02 -0.03 0.13 -0.04 2.71 2.79 1d0xA1 ASP 75 HB3 0.03 0.03 0.18 -0.04 2.70 2.90 1d0xA1 ASP 76 H 0.10 0.35 -1.19 -0.55 8.40 7.11 1d0xA1 ASP 76 HA 0.07 0.26 1.03 -0.75 4.63 5.24 1d0xA1 ASP 76 HB2 0.09 -0.09 0.05 -0.04 2.71 2.71 1d0xA1 ASP 76 HB3 0.08 -0.03 0.14 -0.04 2.70 2.85 1d0xA1 ALA 77 H 0.16 0.62 0.09 -0.55 8.40 8.72 1d0xA1 ALA 77 HA 0.09 0.01 0.43 -0.75 4.34 4.11 1d0xA1 ALA 77 HB3 0.15 -0.00 0.00 -0.04 1.41 1.51 1d0xA1 ASN 78 H 0.00 0.23 0.09 -0.55 8.53 8.31 1d0xA1 ASN 78 HA 0.02 0.15 0.83 -0.75 4.76 5.01 1d0xA1 ASN 78 HB2 0.14 0.09 0.33 -0.04 2.88 3.41 1d0xA1 ASN 78 HB3 0.11 -0.10 0.10 -0.04 2.79 2.86 1d0xA1 ASN 78 HD21 0.22 -0.01 0.03 -0.04 7.03 7.23 1d0xA1 ASN 78 HD22 0.24 0.21 0.09 -0.04 7.74 8.24 1d0xA1 GLN 79 H -0.21 0.27 -0.15 -0.55 8.47 7.84 1d0xA1 GLN 79 HA -0.45 0.13 0.62 -0.75 4.36 3.91 1d0xA1 GLN 79 HB2 -1.04 -0.05 0.04 -0.04 2.15 1.07 1d0xA1 GLN 79 HB3 -1.41 0.10 -0.00 -0.04 2.02 0.67 1d0xA1 GLN 79 HG2 -0.54 -0.02 -0.06 -0.04 2.40 1.74 1d0xA1 GLN 79 HG3 -0.31 0.06 -0.07 -0.04 2.39 2.03 1d0xA1 GLN 79 HE21 -0.17 0.02 -0.03 -0.04 6.97 6.75 1d0xA1 GLN 79 HE22 -0.51 0.05 -0.01 -0.04 7.69 7.18 1d0xA1 ARG 80 H -0.41 0.45 0.18 -0.55 8.46 8.13 1d0xA1 ARG 80 HA -0.03 0.05 0.64 -0.75 4.34 4.24 1d0xA1 ARG 80 HB2 -1.15 -0.05 -0.29 -0.04 1.90 0.36 1d0xA1 ARG 80 HB3 -0.38 -0.04 -0.09 -0.04 1.80 1.24 1d0xA1 ARG 80 HG2 -0.10 0.22 -0.13 -0.04 1.67 1.61 1d0xA1 ARG 80 HG3 -0.70 -0.06 -0.11 -0.04 1.67 0.76 1d0xA1 ARG 80 HD2 -1.37 -0.06 -0.14 -0.04 3.22 1.61 1d0xA1 ARG 80 HD3 -0.51 -0.05 -0.15 -0.04 3.22 2.47 1d0xA1 ASN 81 H 0.21 0.10 0.08 -0.55 8.53 8.38 1d0xA1 ASN 81 HA 0.21 0.07 0.54 -0.75 4.76 4.83 1d0xA1 ASN 81 HB2 0.09 0.02 0.04 -0.04 2.88 2.99 1d0xA1 ASN 81 HB3 -0.36 0.10 0.04 -0.04 2.79 2.53 1d0xA1 ASN 81 HD21 0.02 0.56 0.14 -0.04 7.03 7.70 1d0xA1 ASN 81 HD22 0.11 -0.01 0.06 -0.04 7.74 7.85 1d0xA1 PRO 82 HA 0.15 0.10 0.42 -0.51 4.44 4.59 1d0xA1 PRO 82 HB2 0.40 -0.08 0.02 -0.04 2.28 2.58 1d0xA1 PRO 82 HB3 0.17 0.16 0.11 -0.04 2.02 2.42 1d0xA1 PRO 82 HG2 0.34 0.02 0.16 -0.04 2.03 2.51 1d0xA1 PRO 82 HG3 0.16 0.16 0.13 -0.04 2.03 2.44 1d0xA1 PRO 82 HD2 -0.29 -0.02 0.24 -0.04 3.68 3.57 1d0xA1 PRO 82 HD3 0.10 0.19 0.27 -0.04 3.65 4.16 1d0xA1 ILE 83 H 0.11 0.21 0.15 -0.55 8.25 8.17 1d0xA1 ILE 83 HA 0.13 0.06 0.31 -0.75 4.18 3.93 1d0xA1 ILE 83 HB 0.05 0.00 0.11 -0.04 1.89 2.02 1d0xA1 ILE 83 HG12 0.03 0.01 -0.01 -0.04 1.49 1.48 1d0xA1 ILE 83 HG13 0.04 0.05 -0.04 -0.04 1.21 1.21 1d0xA1 ILE 83 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 1d0xA1 ILE 83 HD13 0.08 -0.01 0.03 -0.04 0.88 0.93 1d0xA1 LYS 84 H 0.05 0.09 -0.26 -0.55 8.42 7.75 1d0xA1 LYS 84 HA -0.04 0.11 0.45 -0.75 4.32 4.08 1d0xA1 LYS 84 HB2 -0.11 0.04 0.06 -0.04 1.87 1.82 1d0xA1 LYS 84 HB3 -0.10 -0.04 0.01 -0.04 1.79 1.62 1d0xA1 LYS 84 HG2 -0.29 -0.01 -0.09 -0.04 1.46 1.02 1d0xA1 LYS 84 HG3 -0.37 0.02 -0.36 -0.04 1.46 0.71 1d0xA1 LYS 84 HD2 -0.12 0.02 -0.01 -0.04 1.69 1.54 1d0xA1 LYS 84 HD3 -0.15 -0.02 -0.05 -0.04 1.68 1.41 1d0xA1 LYS 84 HE2 -0.10 0.01 0.08 -0.04 2.99 2.95 1d0xA1 LYS 84 HE3 -0.08 -0.01 0.04 -0.04 2.99 2.90 1d0xA1 PHE 85 H 0.35 0.42 -0.32 -0.55 8.34 8.25 1d0xA1 PHE 85 HA 0.04 0.08 0.42 -0.75 4.62 4.41 1d0xA1 PHE 85 HB2 0.09 0.10 -0.12 -0.04 3.15 3.18 1d0xA1 PHE 85 HB3 0.07 -0.09 0.02 -0.04 3.06 3.02 1d0xA1 PHE 85 HD2 0.05 0.17 -0.05 -0.04 7.28 7.40 1d0xA1 PHE 85 HE2 0.02 0.15 0.01 -0.04 7.38 7.52 1d0xA1 PHE 85 HZ -0.02 -0.02 -0.20 -0.04 7.32 7.04 1d0xA1 ASP 86 H 0.15 0.58 -0.37 -0.55 8.40 8.22 1d0xA1 ASP 86 HA 0.10 -0.06 0.47 -0.75 4.63 4.39 1d0xA1 ASP 86 HB2 0.09 0.17 0.16 -0.04 2.71 3.09 1d0xA1 ASP 86 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.62 1d0xA1 GLY 87 H -0.00 0.09 0.20 -0.55 8.43 8.17 1d0xA1 GLY 87 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 1d0xA1 GLY 87 HA3 -0.01 0.23 0.86 -0.51 4.01 4.59 1d0xA1 VAL 88 H 0.07 0.33 -0.18 -0.55 8.24 7.92 1d0xA1 VAL 88 HA 0.04 0.06 0.25 -0.75 4.13 3.73 1d0xA1 VAL 88 HB 0.10 -0.16 0.06 -0.04 2.12 2.08 1d0xA1 VAL 88 HG13 0.09 0.05 0.00 -0.04 0.97 1.06 1d0xA1 VAL 88 HG23 0.14 0.01 -0.12 -0.04 0.95 0.94 1d0xA1 GLU 89 H 0.07 0.10 0.18 -0.55 8.60 8.41 1d0xA1 GLU 89 HA 0.05 0.24 0.60 -0.75 4.29 4.43 1d0xA1 GLU 89 HB2 0.12 -0.03 0.11 -0.04 2.09 2.25 1d0xA1 GLU 89 HB3 0.13 -0.02 0.19 -0.04 1.99 2.24 1d0xA1 GLU 89 HG2 0.02 0.11 0.12 -0.04 2.34 2.55 1d0xA1 GLU 89 HG3 0.04 -0.02 0.09 -0.04 2.34 2.41 1d0xA1 ASP 90 H 0.12 0.11 -0.19 -0.55 8.40 7.90 1d0xA1 ASP 90 HA 0.22 0.31 0.86 -0.75 4.63 5.26 1d0xA1 ASP 90 HB2 0.23 0.11 -0.13 -0.04 2.71 2.88 1d0xA1 ASP 90 HB3 0.13 -0.00 0.05 -0.04 2.70 2.84 1d0xA1 MET 91 H 0.14 0.71 0.24 -0.55 8.47 9.01 1d0xA1 MET 91 HA 0.10 0.11 0.37 -0.75 4.52 4.34 1d0xA1 MET 91 HB2 0.11 -0.10 0.09 -0.04 2.15 2.21 1d0xA1 MET 91 HB3 0.08 -0.01 0.06 -0.04 2.03 2.12 1d0xA1 MET 91 HG2 0.09 0.24 0.09 -0.04 2.63 3.01 1d0xA1 MET 91 HG3 0.08 -0.05 0.00 -0.04 2.56 2.55 1d0xA1 MET 91 HE3 -0.01 0.02 -0.11 -0.04 2.10 1.96 1d0xA1 SER 92 H 0.12 -0.05 -0.51 -0.55 8.46 7.47 1d0xA1 SER 92 HA 0.08 0.11 0.37 -0.75 4.49 4.30 1d0xA1 SER 92 HB2 0.08 -0.05 -0.02 -0.04 3.95 3.91 1d0xA1 SER 92 HB3 0.05 0.20 0.08 -0.04 3.93 4.22 1d0xA1 GLU 93 H 0.12 0.41 -0.61 -0.55 8.60 7.98 1d0xA1 GLU 93 HA 0.13 0.13 0.55 -0.75 4.29 4.35 1d0xA1 GLU 93 HB2 0.16 0.10 0.03 -0.04 2.09 2.34 1d0xA1 GLU 93 HB3 0.18 -0.03 0.06 -0.04 1.99 2.15 1d0xA1 GLU 93 HG2 0.09 0.03 -0.02 -0.04 2.34 2.40 1d0xA1 GLU 93 HG3 0.10 -0.08 -0.02 -0.04 2.34 2.30 1d0xA1 LEU 94 H 0.10 0.46 -0.30 -0.55 8.37 8.09 1d0xA1 LEU 94 HA 0.01 0.02 0.40 -0.75 4.35 4.03 1d0xA1 LEU 94 HB2 0.02 0.05 -0.13 -0.04 1.64 1.54 1d0xA1 LEU 94 HB3 -0.06 -0.06 -0.04 -0.04 1.64 1.44 1d0xA1 LEU 94 HG 0.10 0.03 0.08 -0.04 1.64 1.80 1d0xA1 LEU 94 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 1d0xA1 LEU 94 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 1d0xA1 SER 95 H -0.77 0.07 0.10 -0.55 8.46 7.32 1d0xA1 SER 95 HA -0.14 0.21 0.53 -0.75 4.49 4.34 1d0xA1 SER 95 HB2 -0.29 0.13 -0.01 -0.04 3.95 3.74 1d0xA1 SER 95 HB3 -0.76 0.03 0.11 -0.04 3.93 3.27 1d0xA1 TYR 96 H -0.31 0.09 0.02 -0.55 8.29 7.54 1d0xA1 TYR 96 HA -0.03 0.11 0.66 -0.75 4.56 4.54 1d0xA1 TYR 96 HB2 -0.06 -0.02 -0.01 -0.04 3.06 2.93 1d0xA1 TYR 96 HB3 -0.01 0.05 -0.01 -0.04 2.98 2.96 1d0xA1 TYR 96 HD2 -0.07 0.03 -0.34 -0.04 7.15 6.74 1d0xA1 TYR 96 HE2 -0.03 0.10 -0.04 -0.04 6.85 6.84 1d0xA1 LEU 97 H 0.09 0.22 0.02 -0.55 8.37 8.16 1d0xA1 LEU 97 HA 0.06 0.25 0.98 -0.75 4.35 4.88 1d0xA1 LEU 97 HB2 0.05 0.02 0.08 -0.04 1.64 1.76 1d0xA1 LEU 97 HB3 0.05 -0.04 0.12 -0.04 1.64 1.73 1d0xA1 LEU 97 HG 0.03 -0.02 -0.58 -0.04 1.64 1.03 1d0xA1 LEU 97 HD13 0.05 0.02 -0.07 -0.04 0.93 0.89 1d0xA1 LEU 97 HD23 0.06 0.03 -0.07 -0.04 0.89 0.87 1d0xA1 ASN 98 H 0.08 0.12 -0.30 -0.55 8.53 7.89 1d0xA1 ASN 98 HA 0.03 0.21 0.66 -0.75 4.76 4.90 1d0xA1 ASN 98 HB2 0.02 0.00 0.12 -0.04 2.88 2.99 1d0xA1 ASN 98 HB3 0.05 0.10 0.03 -0.04 2.79 2.92 1d0xA1 ASN 98 HD21 0.08 0.67 -0.05 -0.04 7.03 7.69 1d0xA1 ASN 98 HD22 0.06 -0.02 0.00 -0.04 7.74 7.74 1d0xA1 GLU 99 H -0.01 0.20 0.14 -0.55 8.60 8.38 1d0xA1 GLU 99 HA -0.02 0.10 0.32 -0.75 4.29 3.93 1d0xA1 GLU 99 HB2 -0.02 0.06 0.11 -0.04 2.09 2.20 1d0xA1 GLU 99 HB3 -0.03 -0.02 -0.09 -0.04 1.99 1.81 1d0xA1 GLU 99 HG2 0.01 -0.01 0.03 -0.04 2.34 2.32 1d0xA1 GLU 99 HG3 0.02 0.02 0.09 -0.04 2.34 2.44 1d0xA1 PRO 100 HA -0.62 0.08 0.36 -0.51 4.44 3.75 1d0xA1 PRO 100 HB2 -1.45 0.07 -0.14 -0.04 2.28 0.73 1d0xA1 PRO 100 HB3 -2.45 0.05 -0.05 -0.04 2.02 -0.48 1d0xA1 PRO 100 HG2 -0.22 0.06 -0.05 -0.04 2.03 1.79 1d0xA1 PRO 100 HG3 -0.57 0.12 -0.03 -0.04 2.03 1.50 1d0xA1 PRO 100 HD2 -0.13 -0.03 -0.07 -0.04 3.68 3.40 1d0xA1 PRO 100 HD3 -0.19 0.17 0.09 -0.04 3.65 3.68 1d0xA1 ALA 101 H -0.20 0.10 -0.56 -0.55 8.40 7.19 1d0xA1 ALA 101 HA 0.02 0.02 0.30 -0.75 4.34 3.93 1d0xA1 ALA 101 HB3 0.13 0.07 0.03 -0.04 1.41 1.59 1d0xA1 VAL 102 H -0.04 0.60 -0.12 -0.55 8.24 8.13 1d0xA1 VAL 102 HA 0.01 0.04 0.38 -0.75 4.13 3.80 1d0xA1 VAL 102 HB 0.00 0.06 0.11 -0.04 2.12 2.25 1d0xA1 VAL 102 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1d0xA1 VAL 102 HG23 0.03 0.06 -0.11 -0.04 0.95 0.89 1d0xA1 PHE 103 H -0.01 0.69 -0.08 -0.55 8.34 8.39 1d0xA1 PHE 103 HA -0.12 -0.01 0.24 -0.75 4.62 3.98 1d0xA1 PHE 103 HB2 -0.14 -0.05 0.05 -0.04 3.15 2.97 1d0xA1 PHE 103 HB3 -0.28 0.08 0.08 -0.04 3.06 2.90 1d0xA1 PHE 103 HD2 -0.16 0.02 -0.08 -0.04 7.28 7.01 1d0xA1 PHE 103 HE2 -0.11 0.01 -0.10 -0.04 7.38 7.15 1d0xA1 PHE 103 HZ -0.09 0.09 -0.21 -0.04 7.32 7.07 1d0xA1 HIS 104 H -0.17 0.55 -0.34 -0.55 8.41 7.90 1d0xA1 HIS 104 HA -0.40 -0.03 0.29 -0.75 4.63 3.73 1d0xA1 HIS 104 HB2 -0.73 0.02 0.05 -0.04 3.26 2.56 1d0xA1 HIS 104 HB3 -0.14 0.16 0.13 -0.04 3.20 3.31 1d0xA1 HIS 104 HD2 0.20 0.03 -0.14 -0.04 6.97 7.01 1d0xA1 HIS 104 HE1 0.13 0.01 -0.03 -0.04 7.75 7.81 1d0xA1 ASN 105 H -0.07 0.52 -0.14 -0.55 8.53 8.29 1d0xA1 ASN 105 HA -0.19 -0.03 0.47 -0.75 4.76 4.25 1d0xA1 ASN 105 HB2 0.03 0.02 0.10 -0.04 2.88 2.99 1d0xA1 ASN 105 HB3 -0.02 0.05 0.08 -0.04 2.79 2.85 1d0xA1 ASN 105 HD21 0.03 0.51 -0.16 -0.04 7.03 7.37 1d0xA1 ASN 105 HD22 0.02 -0.08 -0.19 -0.04 7.74 7.46 1d0xA1 LEU 106 H -0.19 0.48 -0.16 -0.55 8.37 7.95 1d0xA1 LEU 106 HA -0.12 0.11 0.39 -0.75 4.35 3.98 1d0xA1 LEU 106 HB2 -0.14 0.09 0.06 -0.04 1.64 1.61 1d0xA1 LEU 106 HB3 -0.33 0.02 -0.06 -0.04 1.64 1.22 1d0xA1 LEU 106 HG -0.12 0.01 -0.10 -0.04 1.64 1.39 1d0xA1 LEU 106 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.75 1d0xA1 LEU 106 HD23 -0.05 -0.03 -0.13 -0.04 0.89 0.64 1d0xA1 ARG 107 H -0.52 0.49 -0.22 -0.55 8.46 7.66 1d0xA1 ARG 107 HA -0.28 -0.01 0.45 -0.75 4.34 3.74 1d0xA1 ARG 107 HB2 -1.06 -0.03 0.05 -0.04 1.90 0.83 1d0xA1 ARG 107 HB3 -0.51 0.13 0.17 -0.04 1.80 1.55 1d0xA1 ARG 107 HG2 -0.15 0.03 -0.38 -0.04 1.67 1.13 1d0xA1 ARG 107 HG3 -0.16 -0.05 -0.03 -0.04 1.67 1.39 1d0xA1 ARG 107 HD2 -0.13 -0.01 -0.04 -0.04 3.22 3.00 1d0xA1 ARG 107 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.14 1d0xA1 VAL 108 H -0.37 0.65 -0.04 -0.55 8.24 7.93 1d0xA1 VAL 108 HA -0.13 -0.01 0.41 -0.75 4.13 3.64 1d0xA1 VAL 108 HB -0.26 0.07 0.17 -0.04 2.12 2.05 1d0xA1 VAL 108 HG13 -0.09 0.01 -0.25 -0.04 0.97 0.60 1d0xA1 VAL 108 HG23 -0.51 0.01 0.04 -0.04 0.95 0.46 1d0xA1 ARG 109 H -0.13 0.43 -0.29 -0.55 8.46 7.93 1d0xA1 ARG 109 HA -0.06 0.04 0.40 -0.75 4.34 3.96 1d0xA1 ARG 109 HB2 -0.06 0.03 0.12 -0.04 1.90 1.95 1d0xA1 ARG 109 HB3 -0.05 0.13 0.01 -0.04 1.80 1.86 1d0xA1 ARG 109 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.59 1d0xA1 ARG 109 HG3 -0.06 -0.07 0.05 -0.04 1.67 1.56 1d0xA1 ARG 109 HD2 -0.01 0.32 -0.24 -0.04 3.22 3.25 1d0xA1 ARG 109 HD3 -0.02 -0.12 -0.12 -0.04 3.22 2.92 1d0xA1 TYR 110 H 0.01 0.55 -0.11 -0.55 8.29 8.19 1d0xA1 TYR 110 HA -0.11 0.04 0.19 -0.75 4.56 3.93 1d0xA1 TYR 110 HB2 -0.14 0.16 0.10 -0.04 3.06 3.13 1d0xA1 TYR 110 HB3 -0.13 0.00 0.05 -0.04 2.98 2.86 1d0xA1 TYR 110 HD2 -0.09 0.04 -0.15 -0.04 7.15 6.91 1d0xA1 TYR 110 HE2 -0.08 -0.04 -0.26 -0.04 6.85 6.44 1d0xA1 ASN 111 H -0.00 0.70 -0.27 -0.55 8.53 8.40 1d0xA1 ASN 111 HA -0.04 -0.05 0.48 -0.75 4.76 4.40 1d0xA1 ASN 111 HB2 -0.04 0.21 0.11 -0.04 2.88 3.11 1d0xA1 ASN 111 HB3 -0.03 -0.08 0.05 -0.04 2.79 2.70 1d0xA1 ASN 111 HD21 -0.01 -0.11 -0.10 -0.04 7.03 6.76 1d0xA1 ASN 111 HD22 -0.03 -0.00 -0.05 -0.04 7.74 7.62 1d0xA1 GLN 112 H -0.08 0.46 -0.48 -0.55 8.47 7.82 1d0xA1 GLN 112 HA -0.07 0.09 0.79 -0.75 4.36 4.42 1d0xA1 GLN 112 HB2 -0.07 0.10 0.11 -0.04 2.15 2.25 1d0xA1 GLN 112 HB3 -0.06 -0.00 0.18 -0.04 2.02 2.10 1d0xA1 GLN 112 HG2 -0.04 -0.06 -0.00 -0.04 2.40 2.25 1d0xA1 GLN 112 HG3 -0.05 -0.01 -0.16 -0.04 2.39 2.13 1d0xA1 GLN 112 HE21 -0.04 -0.06 -0.09 -0.04 6.97 6.73 1d0xA1 GLN 112 HE22 -0.06 0.45 -0.10 -0.04 7.69 7.94 1d0xA1 ASP 113 H -0.21 0.45 -0.52 -0.55 8.40 7.58 1d0xA1 ASP 113 HA -0.32 0.03 0.28 -0.75 4.63 3.86 1d0xA1 ASP 113 HB2 -0.05 0.21 0.07 -0.04 2.71 2.90 1d0xA1 ASP 113 HB3 -0.11 -0.13 0.27 -0.04 2.70 2.68 1d0xA1 LEU 114 H -0.12 0.61 -0.28 -0.55 8.37 8.02 1d0xA1 LEU 114 HA -0.09 0.13 0.68 -0.75 4.35 4.32 1d0xA1 LEU 114 HB2 -0.06 -0.08 0.08 -0.04 1.64 1.54 1d0xA1 LEU 114 HB3 -0.05 0.04 -0.00 -0.04 1.64 1.58 1d0xA1 LEU 114 HG -0.07 0.07 -0.29 -0.04 1.64 1.31 1d0xA1 LEU 114 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1d0xA1 LEU 114 HD23 -0.06 0.09 -0.39 -0.04 0.89 0.48 1d0xA1 ILE 115 H -0.20 0.28 0.12 -0.55 8.25 7.89 1d0xA1 ILE 115 HA -0.07 0.09 0.44 -0.75 4.18 3.88 1d0xA1 ILE 115 HB -0.35 0.08 0.15 -0.04 1.89 1.73 1d0xA1 ILE 115 HG12 -0.37 0.15 0.15 -0.04 1.49 1.38 1d0xA1 ILE 115 HG13 -1.13 -0.02 -0.11 -0.04 1.21 -0.09 1d0xA1 ILE 115 HG23 -0.21 0.04 -0.06 -0.04 0.93 0.65 1d0xA1 ILE 115 HD13 -0.46 -0.04 0.01 -0.04 0.88 0.34 1d0xA1 TYR 116 H -0.10 0.19 -0.12 -0.55 8.29 7.72 1d0xA1 TYR 116 HA -0.12 0.34 1.17 -0.75 4.56 5.19 1d0xA1 TYR 116 HB2 -0.19 0.21 -0.14 -0.04 3.06 2.89 1d0xA1 TYR 116 HB3 -0.23 -0.08 -0.23 -0.04 2.98 2.40 1d0xA1 TYR 116 HD2 -0.23 0.19 -0.06 -0.04 7.15 7.00 1d0xA1 TYR 116 HE2 -0.40 0.03 -0.04 -0.04 6.85 6.40 1d0xA1 THR 117 H -0.00 0.61 0.30 -0.55 8.28 8.64 1d0xA1 THR 117 HA -0.09 0.23 0.83 -0.75 4.39 4.60 1d0xA1 THR 117 HB -0.00 -0.14 -0.03 -0.04 4.32 4.10 1d0xA1 THR 117 HG23 0.03 0.05 -0.14 -0.04 1.22 1.12 1d0xA1 TYR 118 H -0.02 0.63 0.39 -0.55 8.29 8.74 1d0xA1 TYR 118 HA 0.13 0.16 0.96 -0.75 4.56 5.05 1d0xA1 TYR 118 HB2 0.09 -0.06 0.25 -0.04 3.06 3.29 1d0xA1 TYR 118 HB3 0.11 0.09 0.05 -0.04 2.98 3.18 1d0xA1 TYR 118 HD2 0.10 0.10 -0.08 -0.04 7.15 7.22 1d0xA1 TYR 118 HE2 0.08 0.08 -0.07 -0.04 6.85 6.89 1d0xA1 SER 119 H 0.35 0.92 0.08 -0.55 8.46 9.26 1d0xA1 SER 119 HA 0.18 -0.04 0.85 -0.75 4.49 4.73 1d0xA1 SER 119 HB2 0.15 0.05 -0.04 -0.04 3.95 4.08 1d0xA1 SER 119 HB3 0.34 -0.04 0.13 -0.04 3.93 4.32 1d0xA1 GLY 120 H 0.15 -0.01 -0.04 -0.55 8.43 7.99 1d0xA1 GLY 120 HA2 0.07 0.08 0.34 -0.51 4.01 3.99 1d0xA1 GLY 120 HA3 0.10 0.05 0.41 -0.51 4.01 4.06 1d0xA1 LEU 121 H 0.03 0.13 0.24 -0.55 8.37 8.21 1d0xA1 LEU 121 HA 0.07 0.11 0.48 -0.75 4.35 4.25 1d0xA1 LEU 121 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.61 1d0xA1 LEU 121 HB3 0.16 0.01 0.14 -0.04 1.64 1.91 1d0xA1 LEU 121 HG -0.01 -0.07 0.07 -0.04 1.64 1.59 1d0xA1 LEU 121 HD13 -0.14 0.01 0.01 -0.04 0.93 0.78 1d0xA1 LEU 121 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1d0xA1 PHE 122 H 0.19 0.51 -0.21 -0.55 8.34 8.28 1d0xA1 PHE 122 HA 0.27 0.38 1.20 -0.75 4.62 5.72 1d0xA1 PHE 122 HB2 0.10 -0.09 -0.06 -0.04 3.15 3.06 1d0xA1 PHE 122 HB3 0.11 0.04 -0.15 -0.04 3.06 3.01 1d0xA1 PHE 122 HD2 0.04 0.05 -0.06 -0.04 7.28 7.27 1d0xA1 PHE 122 HE2 -0.48 0.02 -0.10 -0.04 7.38 6.78 1d0xA1 PHE 122 HZ -1.49 0.00 -0.10 -0.04 7.32 5.69 1d0xA1 LEU 123 H 0.39 0.60 0.40 -0.55 8.37 9.21 1d0xA1 LEU 123 HA 0.29 0.15 0.82 -0.75 4.35 4.85 1d0xA1 LEU 123 HB2 0.29 0.01 -0.01 -0.04 1.64 1.89 1d0xA1 LEU 123 HB3 0.20 -0.04 0.14 -0.04 1.64 1.90 1d0xA1 LEU 123 HG 0.12 0.01 -0.54 -0.04 1.64 1.19 1d0xA1 LEU 123 HD13 -0.25 0.01 -0.17 -0.04 0.93 0.48 1d0xA1 LEU 123 HD23 -0.14 -0.03 -0.25 -0.04 0.89 0.44 1d0xA1 VAL 124 H 0.09 0.91 0.33 -0.55 8.24 9.02 1d0xA1 VAL 124 HA 0.03 0.16 0.95 -0.75 4.13 4.51 1d0xA1 VAL 124 HB 0.02 0.09 0.12 -0.04 2.12 2.30 1d0xA1 VAL 124 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 1d0xA1 VAL 124 HG23 0.03 -0.03 -0.15 -0.04 0.95 0.76 1d0xA1 ALA 125 H 0.01 0.64 0.24 -0.55 8.40 8.74 1d0xA1 ALA 125 HA -0.10 0.38 0.96 -0.75 4.34 4.83 1d0xA1 ALA 125 HB3 0.08 -0.04 -0.08 -0.04 1.41 1.33 1d0xA1 VAL 126 H -0.16 0.75 0.24 -0.55 8.24 8.51 1d0xA1 VAL 126 HA -0.12 0.14 1.08 -0.75 4.13 4.48 1d0xA1 VAL 126 HB -0.01 0.03 0.06 -0.04 2.12 2.15 1d0xA1 VAL 126 HG13 -0.33 0.02 -0.18 -0.04 0.97 0.43 1d0xA1 VAL 126 HG23 -0.12 0.00 -0.13 -0.04 0.95 0.66 1d0xA1 ASN 127 H -0.19 0.47 0.33 -0.55 8.53 8.60 1d0xA1 ASN 127 HA -0.25 0.01 0.42 -0.75 4.76 4.18 1d0xA1 ASN 127 HB2 -0.38 0.16 0.18 -0.04 2.88 2.81 1d0xA1 ASN 127 HB3 -0.87 -0.06 0.13 -0.04 2.79 1.96 1d0xA1 ASN 127 HD21 -0.25 -0.12 -0.05 -0.04 7.03 6.57 1d0xA1 ASN 127 HD22 -0.36 0.37 0.01 -0.04 7.74 7.73 1d0xA1 PRO 128 HA 0.04 0.14 0.50 -0.51 4.44 4.61 1d0xA1 PRO 128 HB2 -0.10 0.00 -0.09 -0.04 2.28 2.05 1d0xA1 PRO 128 HB3 -0.20 0.10 0.08 -0.04 2.02 1.96 1d0xA1 PRO 128 HG2 -0.10 0.03 0.15 -0.04 2.03 2.07 1d0xA1 PRO 128 HG3 -0.14 0.04 0.11 -0.04 2.03 2.01 1d0xA1 PRO 128 HD2 -0.21 -0.05 0.25 -0.04 3.68 3.64 1d0xA1 PRO 128 HD3 -0.19 0.29 0.26 -0.04 3.65 3.97 1d0xA1 PHE 129 H -0.32 0.07 -0.09 -0.55 8.34 7.44 1d0xA1 PHE 129 HA 0.01 -0.05 0.20 -0.75 4.62 4.02 1d0xA1 PHE 129 HB2 0.04 0.16 -0.70 -0.04 3.15 2.62 1d0xA1 PHE 129 HB3 0.01 0.04 -0.06 -0.04 3.06 3.02 1d0xA1 PHE 129 HD2 0.02 0.11 -0.17 -0.04 7.28 7.20 1d0xA1 PHE 129 HE2 0.00 -0.07 0.04 -0.04 7.38 7.31 1d0xA1 PHE 129 HZ -0.00 0.07 0.09 -0.04 7.32 7.43 1d0xA1 LYS 130 H 0.01 0.28 -0.15 -0.55 8.42 8.01 1d0xA1 LYS 130 HA 0.05 0.07 0.42 -0.75 4.32 4.10 1d0xA1 LYS 130 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 1d0xA1 LYS 130 HB3 0.04 0.14 -0.06 -0.04 1.79 1.87 1d0xA1 LYS 130 HG2 -0.03 -0.00 -0.27 -0.04 1.46 1.11 1d0xA1 LYS 130 HG3 -0.04 0.02 -0.51 -0.04 1.46 0.90 1d0xA1 LYS 130 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.57 1d0xA1 LYS 130 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 1d0xA1 LYS 130 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.78 1d0xA1 LYS 130 HE3 -0.07 0.02 -0.10 -0.04 2.99 2.81 1d0xA1 ARG 131 H 0.01 0.14 0.09 -0.55 8.46 8.14 1d0xA1 ARG 131 HA 0.01 0.05 0.64 -0.75 4.34 4.29 1d0xA1 ARG 131 HB2 0.00 0.02 0.12 -0.04 1.90 2.00 1d0xA1 ARG 131 HB3 0.01 0.02 -0.02 -0.04 1.80 1.77 1d0xA1 ARG 131 HG2 0.02 -0.05 -0.04 -0.04 1.67 1.56 1d0xA1 ARG 131 HG3 0.02 0.02 -0.01 -0.04 1.67 1.66 1d0xA1 ARG 131 HD2 0.03 0.01 -0.03 -0.04 3.22 3.20 1d0xA1 ARG 131 HD3 0.03 0.03 -0.09 -0.04 3.22 3.15 1d0xA1 ILE 132 H -0.01 0.17 0.20 -0.55 8.25 8.06 1d0xA1 ILE 132 HA -0.21 0.23 0.73 -0.75 4.18 4.18 1d0xA1 ILE 132 HB -0.15 -0.09 0.18 -0.04 1.89 1.79 1d0xA1 ILE 132 HG12 -0.12 0.08 -0.03 -0.04 1.49 1.38 1d0xA1 ILE 132 HG13 -0.10 -0.03 -0.24 -0.04 1.21 0.80 1d0xA1 ILE 132 HG23 -0.30 0.02 -0.08 -0.04 0.93 0.53 1d0xA1 ILE 132 HD13 -0.16 0.04 0.08 -0.04 0.88 0.79 1d0xA1 PRO 133 HA -0.08 0.03 0.51 -0.51 4.44 4.39 1d0xA1 PRO 133 HB2 -0.12 -0.03 0.22 -0.04 2.28 2.30 1d0xA1 PRO 133 HB3 -0.10 0.02 0.08 -0.04 2.02 1.97 1d0xA1 PRO 133 HG2 -0.96 0.05 0.06 -0.04 2.03 1.14 1d0xA1 PRO 133 HG3 -0.26 0.05 0.06 -0.04 2.03 1.84 1d0xA1 PRO 133 HD2 -1.22 0.19 0.09 -0.04 3.68 2.70 1d0xA1 PRO 133 HD3 -0.38 0.20 0.12 -0.04 3.65 3.55 1d0xA1 ILE 134 H -0.41 0.51 -0.16 -0.55 8.25 7.65 1d0xA1 ILE 134 HA -0.07 0.21 0.95 -0.75 4.18 4.51 1d0xA1 ILE 134 HB -0.11 -0.00 0.14 -0.04 1.89 1.88 1d0xA1 ILE 134 HG12 -0.57 0.04 -0.08 -0.04 1.49 0.83 1d0xA1 ILE 134 HG13 -1.85 -0.05 -0.16 -0.04 1.21 -0.89 1d0xA1 ILE 134 HG23 -0.12 0.03 -0.19 -0.04 0.93 0.61 1d0xA1 ILE 134 HD13 -0.40 0.02 0.01 -0.04 0.88 0.48 1d0xA1 TYR 135 H 0.04 0.09 -0.13 -0.55 8.29 7.74 1d0xA1 TYR 135 HA 0.26 0.26 0.89 -0.75 4.56 5.22 1d0xA1 TYR 135 HB2 0.09 -0.01 0.03 -0.04 3.06 3.12 1d0xA1 TYR 135 HB3 0.21 0.02 0.14 -0.04 2.98 3.31 1d0xA1 TYR 135 HD2 -0.20 0.03 0.01 -0.04 7.15 6.95 1d0xA1 TYR 135 HE2 -0.22 -0.04 0.01 -0.04 6.85 6.56 1d0xA1 THR 136 H 0.19 0.10 -0.20 -0.55 8.28 7.82 1d0xA1 THR 136 HA 0.16 0.19 0.53 -0.75 4.39 4.51 1d0xA1 THR 136 HB 0.10 -0.06 0.09 -0.04 4.32 4.41 1d0xA1 THR 136 HG23 0.08 0.04 -0.01 -0.04 1.22 1.29 1d0xA1 GLN 137 H 0.08 0.20 0.14 -0.55 8.47 8.35 1d0xA1 GLN 137 HA 0.04 0.15 0.28 -0.75 4.36 4.08 1d0xA1 GLN 137 HB2 0.02 0.07 0.10 -0.04 2.15 2.31 1d0xA1 GLN 137 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 1d0xA1 GLN 137 HG2 -0.00 0.05 -0.04 -0.04 2.40 2.36 1d0xA1 GLN 137 HG3 0.00 -0.03 -0.22 -0.04 2.39 2.10 1d0xA1 GLN 137 HE21 -0.12 0.08 -0.04 -0.04 6.97 6.85 1d0xA1 GLN 137 HE22 -0.06 -0.05 -0.01 -0.04 7.69 7.53 1d0xA1 GLU 138 H 0.08 0.04 -0.20 -0.55 8.60 7.97 1d0xA1 GLU 138 HA 0.05 0.13 0.32 -0.75 4.29 4.03 1d0xA1 GLU 138 HB2 0.09 -0.06 -0.00 -0.04 2.09 2.07 1d0xA1 GLU 138 HB3 0.07 0.05 -0.06 -0.04 1.99 2.01 1d0xA1 GLU 138 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 1d0xA1 GLU 138 HG3 0.04 0.07 0.02 -0.04 2.34 2.43 1d0xA1 MET 139 H 0.18 0.04 -0.42 -0.55 8.47 7.72 1d0xA1 MET 139 HA 0.22 0.06 0.37 -0.75 4.52 4.42 1d0xA1 MET 139 HB2 0.39 0.05 -0.19 -0.04 2.15 2.36 1d0xA1 MET 139 HB3 0.39 0.10 -0.09 -0.04 2.03 2.39 1d0xA1 MET 139 HG2 0.18 -0.13 -0.08 -0.04 2.63 2.56 1d0xA1 MET 139 HG3 0.14 -0.20 -0.18 -0.04 2.56 2.27 1d0xA1 MET 139 HE3 0.19 -0.02 -0.19 -0.04 2.10 2.05 1d0xA1 VAL 140 H 0.18 0.39 -0.29 -0.55 8.24 7.98 1d0xA1 VAL 140 HA -0.12 -0.01 0.32 -0.75 4.13 3.56 1d0xA1 VAL 140 HB -0.07 0.08 0.15 -0.04 2.12 2.24 1d0xA1 VAL 140 HG13 -0.40 0.00 -0.12 -0.04 0.97 0.41 1d0xA1 VAL 140 HG23 -0.45 0.01 -0.12 -0.04 0.95 0.35 1d0xA1 ASP 141 H 0.04 0.56 -0.19 -0.55 8.40 8.26 1d0xA1 ASP 141 HA -0.01 0.02 0.23 -0.75 4.63 4.11 1d0xA1 ASP 141 HB2 0.02 0.12 0.12 -0.04 2.71 2.93 1d0xA1 ASP 141 HB3 -0.01 -0.03 -0.03 -0.04 2.70 2.60 1d0xA1 ILE 142 H 0.05 0.28 -0.33 -0.55 8.25 7.70 1d0xA1 ILE 142 HA -0.14 0.03 0.47 -0.75 4.18 3.79 1d0xA1 ILE 142 HB -0.18 0.16 0.04 -0.04 1.89 1.87 1d0xA1 ILE 142 HG12 -0.32 -0.11 0.01 -0.04 1.49 1.02 1d0xA1 ILE 142 HG13 -0.10 0.00 0.05 -0.04 1.21 1.12 1d0xA1 ILE 142 HG23 -0.84 -0.02 -0.27 -0.04 0.93 -0.24 1d0xA1 ILE 142 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 1d0xA1 PHE 143 H 0.24 0.42 -0.29 -0.55 8.34 8.15 1d0xA1 PHE 143 HA 0.01 0.13 0.65 -0.75 4.62 4.66 1d0xA1 PHE 143 HB2 0.14 0.08 0.01 -0.04 3.15 3.34 1d0xA1 PHE 143 HB3 -0.02 -0.04 -0.12 -0.04 3.06 2.84 1d0xA1 PHE 143 HD2 0.08 0.20 -0.06 -0.04 7.28 7.45 1d0xA1 PHE 143 HE2 0.03 0.14 -0.10 -0.04 7.38 7.41 1d0xA1 PHE 143 HZ 0.17 0.08 -0.11 -0.04 7.32 7.42 1d0xA1 LYS 144 H 0.11 0.29 -0.37 -0.55 8.42 7.90 1d0xA1 LYS 144 HA 0.18 -0.09 0.39 -0.75 4.32 4.05 1d0xA1 LYS 144 HB2 0.02 0.05 0.10 -0.04 1.87 1.99 1d0xA1 LYS 144 HB3 0.03 -0.02 0.05 -0.04 1.79 1.81 1d0xA1 LYS 144 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.31 1d0xA1 LYS 144 HG3 0.03 0.11 0.08 -0.04 1.46 1.63 1d0xA1 LYS 144 HD2 -0.15 -0.01 -0.07 -0.04 1.69 1.42 1d0xA1 LYS 144 HD3 -0.06 -0.07 -0.00 -0.04 1.68 1.51 1d0xA1 LYS 144 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 1d0xA1 LYS 144 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1d0xA1 GLY 145 H 0.13 0.10 0.16 -0.55 8.43 8.27 1d0xA1 GLY 145 HA2 0.07 -0.02 0.30 -0.51 4.01 3.85 1d0xA1 GLY 145 HA3 0.04 0.01 0.25 -0.51 4.01 3.80 1d0xA1 ARG 146 H 0.08 0.46 -0.54 -0.55 8.46 7.90 1d0xA1 ARG 146 HA 0.02 0.07 0.71 -0.75 4.34 4.38 1d0xA1 ARG 146 HB2 0.03 -0.02 -0.06 -0.04 1.90 1.81 1d0xA1 ARG 146 HB3 -0.01 -0.05 -0.09 -0.04 1.80 1.61 1d0xA1 ARG 146 HG2 -0.02 0.00 -0.20 -0.04 1.67 1.41 1d0xA1 ARG 146 HG3 -0.07 0.20 -0.17 -0.04 1.67 1.59 1d0xA1 ARG 146 HD2 -0.22 0.09 -0.00 -0.04 3.22 3.04 1d0xA1 ARG 146 HD3 -0.11 -0.03 -0.12 -0.04 3.22 2.92 1d0xA1 ARG 147 H 0.03 0.12 0.14 -0.55 8.46 8.19 1d0xA1 ARG 147 HA 0.04 0.13 0.45 -0.75 4.34 4.21 1d0xA1 ARG 147 HB2 0.03 -0.10 -0.08 -0.04 1.90 1.71 1d0xA1 ARG 147 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 1d0xA1 ARG 147 HG2 0.02 0.10 0.04 -0.04 1.67 1.78 1d0xA1 ARG 147 HG3 0.02 0.03 0.09 -0.04 1.67 1.76 1d0xA1 ARG 147 HD2 0.02 0.01 -0.00 -0.04 3.22 3.20 1d0xA1 ARG 147 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1d0xA1 ARG 148 H 0.02 0.16 0.14 -0.55 8.46 8.23 1d0xA1 ARG 148 HA 0.10 0.11 0.28 -0.75 4.34 4.08 1d0xA1 ARG 148 HB2 -0.04 0.02 0.12 -0.04 1.90 1.95 1d0xA1 ARG 148 HB3 -0.06 -0.04 0.10 -0.04 1.80 1.76 1d0xA1 ARG 148 HG2 -0.27 0.04 -0.17 -0.04 1.67 1.23 1d0xA1 ARG 148 HG3 -0.18 -0.01 0.01 -0.04 1.67 1.45 1d0xA1 ARG 148 HD2 -0.71 -0.01 -0.04 -0.04 3.22 2.41 1d0xA1 ARG 148 HD3 -0.24 0.00 -0.02 -0.04 3.22 2.92 1d0xA1 ASN 149 H 0.02 0.01 -0.19 -0.55 8.53 7.83 1d0xA1 ASN 149 HA 0.06 0.11 0.32 -0.75 4.76 4.50 1d0xA1 ASN 149 HB2 0.03 0.02 0.06 -0.04 2.88 2.95 1d0xA1 ASN 149 HB3 0.02 -0.04 0.04 -0.04 2.79 2.76 1d0xA1 ASN 149 HD21 0.02 0.01 -0.06 -0.04 7.03 6.95 1d0xA1 ASN 149 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68 1d0xA1 GLU 150 H 0.06 0.52 -0.62 -0.55 8.60 8.01 1d0xA1 GLU 150 HA 0.04 0.16 0.92 -0.75 4.29 4.65 1d0xA1 GLU 150 HB2 0.03 0.15 0.06 -0.04 2.09 2.29 1d0xA1 GLU 150 HB3 -0.00 0.00 -0.08 -0.04 1.99 1.88 1d0xA1 GLU 150 HG2 0.02 0.02 0.01 -0.04 2.34 2.36 1d0xA1 GLU 150 HG3 0.03 -0.02 -0.13 -0.04 2.34 2.18 1d0xA1 VAL 151 H 0.11 0.34 -0.07 -0.55 8.24 8.06 1d0xA1 VAL 151 HA 0.08 0.17 0.87 -0.75 4.13 4.50 1d0xA1 VAL 151 HB -0.11 -0.07 0.03 -0.04 2.12 1.93 1d0xA1 VAL 151 HG13 -0.22 -0.01 -0.22 -0.04 0.97 0.48 1d0xA1 VAL 151 HG23 0.24 0.04 -0.16 -0.04 0.95 1.03 1d0xA1 ALA 152 H 0.29 0.04 0.06 -0.55 8.40 8.24 1d0xA1 ALA 152 HA 0.11 0.06 0.40 -0.75 4.34 4.15 1d0xA1 ALA 152 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1d0xA1 PRO 153 HA -0.13 -0.01 0.36 -0.51 4.44 4.15 1d0xA1 PRO 153 HB2 -0.14 0.08 -0.20 -0.04 2.28 1.97 1d0xA1 PRO 153 HB3 -0.81 -0.12 -0.09 -0.04 2.02 0.97 1d0xA1 PRO 153 HG2 -0.08 0.17 0.23 -0.04 2.03 2.31 1d0xA1 PRO 153 HG3 -0.11 0.02 0.18 -0.04 2.03 2.07 1d0xA1 PRO 153 HD2 0.01 0.21 0.30 -0.04 3.68 4.17 1d0xA1 PRO 153 HD3 0.10 0.11 0.27 -0.04 3.65 4.08 1d0xA1 HIS 154 H -0.21 0.21 0.18 -0.55 8.41 8.04 1d0xA1 HIS 154 HA -1.16 0.09 0.43 -0.75 4.63 3.23 1d0xA1 HIS 154 HB2 -0.22 0.42 -0.35 -0.04 3.26 3.07 1d0xA1 HIS 154 HB3 -0.86 -0.20 -0.09 -0.04 3.20 2.02 1d0xA1 HIS 154 HD2 -0.08 0.12 0.02 -0.04 6.97 6.99 1d0xA1 HIS 154 HE1 -1.80 0.00 0.01 -0.04 7.75 5.92 1d0xA1 ILE 155 H -1.38 0.23 0.09 -0.55 8.25 6.64 1d0xA1 ILE 155 HA -0.23 0.09 0.46 -0.75 4.18 3.74 1d0xA1 ILE 155 HB -0.20 0.02 0.08 -0.04 1.89 1.75 1d0xA1 ILE 155 HG12 0.02 0.08 0.00 -0.04 1.49 1.56 1d0xA1 ILE 155 HG13 0.02 -0.01 -0.08 -0.04 1.21 1.09 1d0xA1 ILE 155 HG23 -0.10 0.02 -0.04 -0.04 0.93 0.77 1d0xA1 ILE 155 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 1d0xA1 PHE 156 H 0.21 0.12 -0.21 -0.55 8.34 7.90 1d0xA1 PHE 156 HA -0.62 0.07 0.34 -0.75 4.62 3.66 1d0xA1 PHE 156 HB2 -1.74 0.01 -0.02 -0.04 3.15 1.36 1d0xA1 PHE 156 HB3 -0.83 0.09 -0.07 -0.04 3.06 2.21 1d0xA1 PHE 156 HD2 -0.23 0.03 -0.19 -0.04 7.28 6.86 1d0xA1 PHE 156 HE2 0.17 -0.01 -0.11 -0.04 7.38 7.38 1d0xA1 PHE 156 HZ 0.30 0.02 -0.02 -0.04 7.32 7.59 1d0xA1 ALA 157 H -0.43 0.09 -0.38 -0.55 8.40 7.14 1d0xA1 ALA 157 HA 0.06 0.16 0.39 -0.75 4.34 4.19 1d0xA1 ALA 157 HB3 0.23 0.04 0.03 -0.04 1.41 1.66 1d0xA1 ILE 158 H -0.02 0.33 -0.04 -0.55 8.25 7.97 1d0xA1 ILE 158 HA 0.00 0.04 0.40 -0.75 4.18 3.87 1d0xA1 ILE 158 HB 0.02 0.00 0.00 -0.04 1.89 1.88 1d0xA1 ILE 158 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.47 1d0xA1 ILE 158 HG13 -0.04 0.12 -0.08 -0.04 1.21 1.17 1d0xA1 ILE 158 HG23 0.21 0.02 -0.00 -0.04 0.93 1.12 1d0xA1 ILE 158 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.77 1d0xA1 SER 159 H -0.14 0.42 -0.40 -0.55 8.46 7.79 1d0xA1 SER 159 HA -0.07 0.01 0.44 -0.75 4.49 4.12 1d0xA1 SER 159 HB2 -0.45 0.09 0.09 -0.04 3.95 3.64 1d0xA1 SER 159 HB3 0.04 -0.03 0.04 -0.04 3.93 3.95 1d0xA1 ASP 160 H -0.26 0.65 -0.12 -0.55 8.40 8.13 1d0xA1 ASP 160 HA 0.22 -0.01 0.37 -0.75 4.63 4.46 1d0xA1 ASP 160 HB2 0.01 0.06 0.08 -0.04 2.71 2.82 1d0xA1 ASP 160 HB3 0.07 0.12 0.10 -0.04 2.70 2.94 1d0xA1 VAL 161 H -0.02 0.65 0.01 -0.55 8.24 8.34 1d0xA1 VAL 161 HA 0.01 -0.00 0.37 -0.75 4.13 3.75 1d0xA1 VAL 161 HB -0.04 0.06 0.13 -0.04 2.12 2.24 1d0xA1 VAL 161 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1d0xA1 VAL 161 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 1d0xA1 ALA 162 H -0.18 0.53 -0.39 -0.55 8.40 7.82 1d0xA1 ALA 162 HA -0.19 0.04 0.37 -0.75 4.34 3.80 1d0xA1 ALA 162 HB3 -0.28 0.02 0.02 -0.04 1.41 1.13 1d0xA1 TYR 163 H 0.09 0.62 -0.04 -0.55 8.29 8.41 1d0xA1 TYR 163 HA -0.22 0.01 0.49 -0.75 4.56 4.08 1d0xA1 TYR 163 HB2 -0.04 0.02 0.11 -0.04 3.06 3.11 1d0xA1 TYR 163 HB3 -0.02 0.07 0.18 -0.04 2.98 3.17 1d0xA1 TYR 163 HD2 -0.31 -0.04 -0.05 -0.04 7.15 6.71 1d0xA1 TYR 163 HE2 -0.36 0.02 -0.04 -0.04 6.85 6.43 1d0xA1 ARG 164 H -0.01 0.59 -0.19 -0.55 8.46 8.30 1d0xA1 ARG 164 HA -0.22 0.03 0.33 -0.75 4.34 3.72 1d0xA1 ARG 164 HB2 -0.03 0.06 0.04 -0.04 1.90 1.94 1d0xA1 ARG 164 HB3 -0.06 -0.05 -0.01 -0.04 1.80 1.63 1d0xA1 ARG 164 HG2 0.07 0.19 -0.05 -0.04 1.67 1.84 1d0xA1 ARG 164 HG3 0.02 -0.01 -0.10 -0.04 1.67 1.54 1d0xA1 ARG 164 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1d0xA1 ARG 164 HD3 -0.05 0.01 -0.07 -0.04 3.22 3.06 1d0xA1 SER 165 H -0.07 0.56 -0.11 -0.55 8.46 8.29 1d0xA1 SER 165 HA -0.07 -0.01 0.47 -0.75 4.49 4.12 1d0xA1 SER 165 HB2 0.02 0.10 0.16 -0.04 3.95 4.18 1d0xA1 SER 165 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 1d0xA1 MET 166 H -0.19 0.52 -0.28 -0.55 8.47 7.97 1d0xA1 MET 166 HA -0.22 0.19 0.42 -0.75 4.52 4.15 1d0xA1 MET 166 HB2 -0.21 0.07 0.13 -0.04 2.15 2.09 1d0xA1 MET 166 HB3 -0.44 0.15 0.14 -0.04 2.03 1.83 1d0xA1 MET 166 HG2 -0.43 -0.04 -0.27 -0.04 2.63 1.86 1d0xA1 MET 166 HG3 -0.20 0.08 -0.04 -0.04 2.56 2.36 1d0xA1 MET 166 HE3 -0.76 0.00 -0.12 -0.04 2.10 1.18 1d0xA1 LEU 167 H -0.43 0.50 -0.13 -0.55 8.37 7.77 1d0xA1 LEU 167 HA -0.41 0.03 0.45 -0.75 4.35 3.66 1d0xA1 LEU 167 HB2 -0.32 0.04 0.07 -0.04 1.64 1.39 1d0xA1 LEU 167 HB3 -0.29 -0.05 -0.05 -0.04 1.64 1.21 1d0xA1 LEU 167 HG -0.94 0.33 0.09 -0.04 1.64 1.07 1d0xA1 LEU 167 HD13 -0.44 -0.03 -0.04 -0.04 0.93 0.38 1d0xA1 LEU 167 HD23 -0.53 -0.01 -0.06 -0.04 0.89 0.25 1d0xA1 ASP 168 H -0.21 0.58 -0.13 -0.55 8.40 8.10 1d0xA1 ASP 168 HA -0.13 0.08 0.69 -0.75 4.63 4.52 1d0xA1 ASP 168 HB2 -0.09 0.02 0.05 -0.04 2.71 2.65 1d0xA1 ASP 168 HB3 -0.08 -0.08 0.01 -0.04 2.70 2.51 1d0xA1 ASP 169 H -0.16 0.67 0.04 -0.55 8.40 8.41 1d0xA1 ASP 169 HA -0.07 0.13 0.87 -0.75 4.63 4.79 1d0xA1 ASP 169 HB2 -0.09 0.15 0.08 -0.04 2.71 2.81 1d0xA1 ASP 169 HB3 -0.05 -0.05 0.07 -0.04 2.70 2.62 1d0xA1 ARG 170 H -0.27 0.25 -0.29 -0.55 8.46 7.60 1d0xA1 ARG 170 HA -0.69 0.15 0.35 -0.75 4.34 3.39 1d0xA1 ARG 170 HB2 -0.01 -0.00 0.25 -0.04 1.90 2.10 1d0xA1 ARG 170 HB3 -0.14 -0.07 0.12 -0.04 1.80 1.66 1d0xA1 ARG 170 HG2 -0.11 -0.01 -0.72 -0.04 1.67 0.80 1d0xA1 ARG 170 HG3 -0.05 -0.10 -0.10 -0.04 1.67 1.39 1d0xA1 ARG 170 HD2 -0.29 0.14 -0.13 -0.04 3.22 2.90 1d0xA1 ARG 170 HD3 -0.14 -0.00 -0.06 -0.04 3.22 2.98 1d0xA1 GLN 171 H -0.23 0.23 -0.01 -0.55 8.47 7.92 1d0xA1 GLN 171 HA 0.03 0.14 0.91 -0.75 4.36 4.69 1d0xA1 GLN 171 HB2 -0.04 0.07 -0.23 -0.04 2.15 1.91 1d0xA1 GLN 171 HB3 -0.06 -0.06 -0.02 -0.04 2.02 1.84 1d0xA1 GLN 171 HG2 -0.02 0.22 -0.10 -0.04 2.40 2.46 1d0xA1 GLN 171 HG3 0.01 0.01 0.07 -0.04 2.39 2.44 1d0xA1 GLN 171 HE21 0.03 -0.07 -0.12 -0.04 6.97 6.77 1d0xA1 GLN 171 HE22 0.03 0.12 -0.17 -0.04 7.69 7.62 1d0xA1 ASN 172 H -0.02 0.15 0.17 -0.55 8.53 8.28 1d0xA1 ASN 172 HA -0.25 0.10 0.66 -0.75 4.76 4.51 1d0xA1 ASN 172 HB2 -0.28 0.12 0.09 -0.04 2.88 2.77 1d0xA1 ASN 172 HB3 -1.43 -0.01 0.08 -0.04 2.79 1.39 1d0xA1 ASN 172 HD21 0.10 0.05 -0.02 -0.04 7.03 7.12 1d0xA1 ASN 172 HD22 0.06 0.04 -0.01 -0.04 7.74 7.79 1d0xA1 GLN 173 H -0.22 0.45 0.46 -0.55 8.47 8.62 1d0xA1 GLN 173 HA 0.03 0.15 1.25 -0.75 4.36 5.03 1d0xA1 GLN 173 HB2 0.05 -0.14 0.03 -0.04 2.15 2.04 1d0xA1 GLN 173 HB3 0.18 0.03 0.10 -0.04 2.02 2.29 1d0xA1 GLN 173 HG2 -0.07 0.04 -0.13 -0.04 2.40 2.20 1d0xA1 GLN 173 HG3 -0.03 0.12 0.01 -0.04 2.39 2.46 1d0xA1 GLN 173 HE21 -0.02 -0.10 -0.16 -0.04 6.97 6.65 1d0xA1 GLN 173 HE22 -0.08 0.56 -0.16 -0.04 7.69 7.97 1d0xA1 SER 174 H 0.15 0.66 0.38 -0.55 8.46 9.10 1d0xA1 SER 174 HA 0.21 0.22 1.00 -0.75 4.49 5.17 1d0xA1 SER 174 HB2 0.25 -0.03 -0.05 -0.04 3.95 4.09 1d0xA1 SER 174 HB3 0.30 0.02 -0.24 -0.04 3.93 3.96 1d0xA1 LEU 175 H 0.14 0.67 0.40 -0.55 8.37 9.02 1d0xA1 LEU 175 HA 0.09 0.24 0.94 -0.75 4.35 4.87 1d0xA1 LEU 175 HB2 0.08 -0.03 0.18 -0.04 1.64 1.83 1d0xA1 LEU 175 HB3 0.08 -0.05 -0.03 -0.04 1.64 1.60 1d0xA1 LEU 175 HG 0.07 0.07 -0.07 -0.04 1.64 1.68 1d0xA1 LEU 175 HD13 0.04 -0.02 -0.26 -0.04 0.93 0.65 1d0xA1 LEU 175 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.70 1d0xA1 LEU 176 H -0.02 0.79 0.37 -0.55 8.37 8.97 1d0xA1 LEU 176 HA 0.10 0.09 0.93 -0.75 4.35 4.72 1d0xA1 LEU 176 HB2 0.07 0.04 0.25 -0.04 1.64 1.96 1d0xA1 LEU 176 HB3 0.18 -0.02 0.02 -0.04 1.64 1.78 1d0xA1 LEU 176 HG 0.06 -0.00 -0.07 -0.04 1.64 1.59 1d0xA1 LEU 176 HD13 -0.15 -0.03 -0.22 -0.04 0.93 0.49 1d0xA1 LEU 176 HD23 0.22 -0.00 -0.07 -0.04 0.89 1.00 1d0xA1 ILE 177 H 0.09 0.69 0.32 -0.55 8.25 8.79 1d0xA1 ILE 177 HA 0.09 0.27 1.02 -0.75 4.18 4.81 1d0xA1 ILE 177 HB 0.05 0.01 0.23 -0.04 1.89 2.14 1d0xA1 ILE 177 HG12 0.09 0.01 -0.28 -0.04 1.49 1.27 1d0xA1 ILE 177 HG13 0.08 0.07 -0.26 -0.04 1.21 1.05 1d0xA1 ILE 177 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.88 1d0xA1 ILE 177 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.73 1d0xA1 THR 178 H 0.06 0.54 0.36 -0.55 8.28 8.69 1d0xA1 THR 178 HA 0.01 0.36 0.96 -0.75 4.39 4.97 1d0xA1 THR 178 HB -0.02 -0.13 0.02 -0.04 4.32 4.15 1d0xA1 THR 178 HG23 0.02 0.02 -0.29 -0.04 1.22 0.92 1d0xA1 GLY 179 H -0.01 0.13 0.29 -0.55 8.43 8.29 1d0xA1 GLY 179 HA2 0.00 0.03 0.44 -0.51 4.01 3.96 1d0xA1 GLY 179 HA3 -0.00 0.38 0.77 -0.51 4.01 4.64 1d0xA1 GLU 180 H 0.02 0.21 0.17 -0.55 8.60 8.44 1d0xA1 GLU 180 HA 0.06 0.07 0.44 -0.75 4.29 4.10 1d0xA1 GLU 180 HB2 0.04 -0.01 0.01 -0.04 2.09 2.10 1d0xA1 GLU 180 HB3 0.07 0.04 0.08 -0.04 1.99 2.14 1d0xA1 GLU 180 HG2 0.06 0.04 0.07 -0.04 2.34 2.46 1d0xA1 GLU 180 HG3 0.03 -0.00 0.14 -0.04 2.34 2.47 1d0xA1 SER 181 H 0.09 0.13 0.16 -0.55 8.46 8.30 1d0xA1 SER 181 HA 0.05 -0.01 0.40 -0.75 4.49 4.17 1d0xA1 SER 181 HB2 0.07 0.06 0.13 -0.04 3.95 4.17 1d0xA1 SER 181 HB3 0.06 0.01 0.15 -0.04 3.93 4.11 1d0xA1 GLY 182 H 0.05 0.03 0.17 -0.55 8.43 8.13 1d0xA1 GLY 182 HA2 0.12 -0.06 0.34 -0.51 4.01 3.91 1d0xA1 GLY 182 HA3 0.15 0.33 0.63 -0.51 4.01 4.61 1d0xA1 ALA 183 H 0.03 0.58 -0.23 -0.55 8.40 8.24 1d0xA1 ALA 183 HA -0.03 0.14 0.13 -0.75 4.34 3.82 1d0xA1 ALA 183 HB3 -0.01 -0.06 -0.35 -0.04 1.41 0.95 1d0xA1 GLY 184 H -0.01 -0.09 -0.18 -0.55 8.43 7.61 1d0xA1 GLY 184 HA2 -0.04 -0.03 0.16 -0.51 4.01 3.60 1d0xA1 GLY 184 HA3 -0.07 0.30 0.64 -0.51 4.01 4.37 1d0xA1 LYS 185 H -0.00 0.05 -0.05 -0.55 8.42 7.86 1d0xA1 LYS 185 HA 0.01 0.17 0.26 -0.75 4.32 4.01 1d0xA1 LYS 185 HB2 -0.00 -0.11 -0.01 -0.04 1.87 1.70 1d0xA1 LYS 185 HB3 0.01 0.15 -0.10 -0.04 1.79 1.81 1d0xA1 LYS 185 HG2 0.01 0.09 -0.37 -0.04 1.46 1.15 1d0xA1 LYS 185 HG3 0.00 -0.12 -0.22 -0.04 1.46 1.09 1d0xA1 LYS 185 HD2 0.01 0.26 -0.03 -0.04 1.69 1.88 1d0xA1 LYS 185 HD3 0.00 -0.06 -0.14 -0.04 1.68 1.45 1d0xA1 LYS 185 HE2 -0.01 -0.08 -0.18 -0.04 2.99 2.68 1d0xA1 LYS 185 HE3 -0.00 -0.04 -0.38 -0.04 2.99 2.53 1d0xA1 THR 186 H -0.00 0.04 -0.11 -0.55 8.28 7.66 1d0xA1 THR 186 HA 0.00 0.15 0.48 -0.75 4.39 4.26 1d0xA1 THR 186 HB 0.01 -0.05 0.06 -0.04 4.32 4.30 1d0xA1 THR 186 HG23 0.03 0.04 -0.11 -0.04 1.22 1.14 1d0xA1 GLU 187 H -0.01 -0.01 -0.31 -0.55 8.60 7.72 1d0xA1 GLU 187 HA -0.04 0.09 0.30 -0.75 4.29 3.88 1d0xA1 GLU 187 HB2 -0.05 0.03 0.04 -0.04 2.09 2.07 1d0xA1 GLU 187 HB3 -0.11 0.07 -0.11 -0.04 1.99 1.80 1d0xA1 GLU 187 HG2 -0.01 -0.11 -0.04 -0.04 2.34 2.15 1d0xA1 GLU 187 HG3 -0.04 0.06 -0.04 -0.04 2.34 2.28 1d0xA1 ASN 188 H -0.02 0.57 -0.16 -0.55 8.53 8.38 1d0xA1 ASN 188 HA -0.03 0.02 0.55 -0.75 4.76 4.55 1d0xA1 ASN 188 HB2 0.02 0.13 0.10 -0.04 2.88 3.09 1d0xA1 ASN 188 HB3 0.04 -0.03 -0.04 -0.04 2.79 2.73 1d0xA1 ASN 188 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1d0xA1 ASN 188 HD22 -0.00 0.38 0.02 -0.04 7.74 8.09 1d0xA1 THR 189 H 0.01 0.41 -0.32 -0.55 8.28 7.83 1d0xA1 THR 189 HA 0.04 0.03 0.40 -0.75 4.39 4.11 1d0xA1 THR 189 HB 0.02 0.02 0.15 -0.04 4.32 4.46 1d0xA1 THR 189 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 1d0xA1 LYS 190 H 0.01 0.58 -0.12 -0.55 8.42 8.33 1d0xA1 LYS 190 HA 0.03 0.03 0.44 -0.75 4.32 4.07 1d0xA1 LYS 190 HB2 -0.02 0.14 0.18 -0.04 1.87 2.13 1d0xA1 LYS 190 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 1d0xA1 LYS 190 HG2 0.03 -0.00 0.01 -0.04 1.46 1.46 1d0xA1 LYS 190 HG3 0.03 0.07 0.02 -0.04 1.46 1.53 1d0xA1 LYS 190 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.60 1d0xA1 LYS 190 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 1d0xA1 LYS 190 HE2 0.06 -0.00 -0.12 -0.04 2.99 2.88 1d0xA1 LYS 190 HE3 0.02 -0.08 -0.26 -0.04 2.99 2.63 1d0xA1 LYS 191 H 0.00 0.37 -0.37 -0.55 8.42 7.87 1d0xA1 LYS 191 HA 0.16 0.03 0.35 -0.75 4.32 4.10 1d0xA1 LYS 191 HB2 0.04 0.13 0.10 -0.04 1.87 2.10 1d0xA1 LYS 191 HB3 0.27 -0.07 -0.03 -0.04 1.79 1.92 1d0xA1 LYS 191 HG2 -0.24 0.32 0.07 -0.04 1.46 1.57 1d0xA1 LYS 191 HG3 -0.58 -0.06 -0.02 -0.04 1.46 0.75 1d0xA1 LYS 191 HD2 -1.07 -0.04 -0.03 -0.04 1.69 0.51 1d0xA1 LYS 191 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1d0xA1 LYS 191 HE2 -0.01 -0.06 -0.33 -0.04 2.99 2.55 1d0xA1 LYS 191 HE3 -0.17 0.01 -0.06 -0.04 2.99 2.72 1d0xA1 VAL 192 H 0.09 0.51 -0.12 -0.55 8.24 8.17 1d0xA1 VAL 192 HA 0.15 0.02 0.47 -0.75 4.13 4.01 1d0xA1 VAL 192 HB 0.07 0.11 0.13 -0.04 2.12 2.39 1d0xA1 VAL 192 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 1d0xA1 VAL 192 HG23 0.05 0.04 -0.01 -0.04 0.95 0.99 1d0xA1 ILE 193 H 0.07 0.49 -0.22 -0.55 8.25 8.04 1d0xA1 ILE 193 HA 0.06 0.04 0.45 -0.75 4.18 3.97 1d0xA1 ILE 193 HB 0.04 0.10 0.10 -0.04 1.89 2.08 1d0xA1 ILE 193 HG12 0.03 -0.01 -0.04 -0.04 1.49 1.43 1d0xA1 ILE 193 HG13 0.04 0.05 0.04 -0.04 1.21 1.30 1d0xA1 ILE 193 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.78 1d0xA1 ILE 193 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.78 1d0xA1 GLN 194 H 0.09 0.44 -0.23 -0.55 8.47 8.22 1d0xA1 GLN 194 HA 0.02 0.03 0.43 -0.75 4.36 4.09 1d0xA1 GLN 194 HB2 0.07 -0.02 0.07 -0.04 2.15 2.23 1d0xA1 GLN 194 HB3 0.15 0.06 0.20 -0.04 2.02 2.38 1d0xA1 GLN 194 HG2 -0.00 0.02 -0.52 -0.04 2.40 1.86 1d0xA1 GLN 194 HG3 0.03 -0.05 -0.08 -0.04 2.39 2.25 1d0xA1 GLN 194 HE21 0.29 0.45 -0.02 -0.04 6.97 7.65 1d0xA1 GLN 194 HE22 0.09 -0.10 -0.16 -0.04 7.69 7.48 1d0xA1 TYR 195 H 0.15 0.55 -0.19 -0.55 8.29 8.25 1d0xA1 TYR 195 HA -0.32 -0.01 0.36 -0.75 4.56 3.84 1d0xA1 TYR 195 HB2 -0.20 0.03 0.13 -0.04 3.06 2.98 1d0xA1 TYR 195 HB3 -0.06 0.09 0.14 -0.04 2.98 3.11 1d0xA1 TYR 195 HD2 -0.75 -0.01 -0.16 -0.04 7.15 6.19 1d0xA1 TYR 195 HE2 -0.13 0.08 -0.06 -0.04 6.85 6.69 1d0xA1 LEU 196 H 0.10 0.61 -0.11 -0.55 8.37 8.42 1d0xA1 LEU 196 HA -0.12 0.04 0.36 -0.75 4.35 3.88 1d0xA1 LEU 196 HB2 0.10 0.03 0.02 -0.04 1.64 1.75 1d0xA1 LEU 196 HB3 0.24 -0.01 -0.07 -0.04 1.64 1.75 1d0xA1 LEU 196 HG 0.16 0.18 0.05 -0.04 1.64 1.99 1d0xA1 LEU 196 HD13 0.24 -0.02 -0.09 -0.04 0.93 1.02 1d0xA1 LEU 196 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.93 1d0xA1 ALA 197 H -0.02 0.58 -0.22 -0.55 8.40 8.18 1d0xA1 ALA 197 HA -0.02 -0.01 0.40 -0.75 4.34 3.95 1d0xA1 ALA 197 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1d0xA1 SER 198 H -0.17 0.38 -0.44 -0.55 8.46 7.67 1d0xA1 SER 198 HA -0.11 0.10 0.83 -0.75 4.49 4.56 1d0xA1 SER 198 HB2 -0.12 -0.08 0.04 -0.04 3.95 3.75 1d0xA1 SER 198 HB3 -0.26 0.11 0.14 -0.04 3.93 3.88 1d0xA1 VAL 199 H -0.46 0.63 0.11 -0.55 8.24 7.97 1d0xA1 VAL 199 HA -0.24 0.07 0.48 -0.75 4.13 3.68 1d0xA1 VAL 199 HB -0.29 -0.03 0.11 -0.04 2.12 1.86 1d0xA1 VAL 199 HG13 -0.73 0.00 -0.00 -0.04 0.97 0.20 1d0xA1 VAL 199 HG23 -0.68 0.04 -0.09 -0.04 0.95 0.18 1d0xA1 ALA 200 H -0.14 0.33 -0.40 -0.55 8.40 7.64 1d0xA1 ALA 200 HA 0.12 0.21 0.92 -0.75 4.34 4.84 1d0xA1 ALA 200 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1d0xA1 GLY 201 H 0.01 0.23 -0.20 -0.55 8.43 7.93 1d0xA1 GLY 201 HA2 0.06 -0.03 0.74 -0.51 4.01 4.27 1d0xA1 GLY 201 HA3 0.00 0.22 0.41 -0.51 4.01 4.13 1d0xA1 ARG 202 H -0.02 0.10 0.17 -0.55 8.46 8.16 1d0xA1 ARG 202 HA -0.19 0.15 0.72 -0.75 4.34 4.27 1d0xA1 ARG 202 HB2 -0.08 -0.05 0.21 -0.04 1.90 1.94 1d0xA1 ARG 202 HB3 -0.14 -0.00 0.08 -0.04 1.80 1.69 1d0xA1 ARG 202 HG2 -0.53 0.08 -0.07 -0.04 1.67 1.11 1d0xA1 ARG 202 HG3 -0.09 0.00 0.01 -0.04 1.67 1.56 1d0xA1 ARG 202 HD2 -0.16 -0.03 0.01 -0.04 3.22 3.00 1d0xA1 ARG 202 HD3 -0.40 0.00 -0.02 -0.04 3.22 2.76 1d0xA1 ASN 203 H -0.08 0.31 0.08 -0.55 8.53 8.30 1d0xA1 ASN 203 HA -0.04 0.10 0.15 -0.75 4.76 4.22 1d0xA1 GLY 209 HA2 -0.03 -0.01 0.24 -0.51 4.01 3.70 1d0xA1 GLY 209 HA3 -0.03 0.03 0.20 -0.51 4.01 3.69 1d0xA1 VAL 210 H -0.03 0.15 0.11 -0.55 8.24 7.92 1d0xA1 VAL 210 HA -0.02 0.10 0.43 -0.75 4.13 3.88 1d0xA1 VAL 210 HB -0.03 -0.03 0.14 -0.04 2.12 2.16 1d0xA1 VAL 210 HG13 -0.03 0.03 -0.03 -0.04 0.97 0.90 1d0xA1 VAL 210 HG23 -0.03 0.01 0.10 -0.04 0.95 0.99 1d0xA1 LEU 211 H -0.03 0.11 -0.08 -0.55 8.37 7.81 1d0xA1 LEU 211 HA -0.04 0.13 0.33 -0.75 4.35 4.02 1d0xA1 LEU 211 HB2 -0.04 -0.03 0.12 -0.04 1.64 1.65 1d0xA1 LEU 211 HB3 -0.04 -0.00 -0.03 -0.04 1.64 1.53 1d0xA1 LEU 211 HG -0.04 0.03 0.00 -0.04 1.64 1.59 1d0xA1 LEU 211 HD13 -0.05 0.05 -0.29 -0.04 0.93 0.59 1d0xA1 LEU 211 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 1d0xA1 GLU 212 H -0.03 0.11 -0.16 -0.55 8.60 7.98 1d0xA1 GLU 212 HA -0.03 0.04 0.44 -0.75 4.29 3.97 1d0xA1 GLU 212 HB2 -0.03 0.17 0.10 -0.04 2.09 2.29 1d0xA1 GLU 212 HB3 -0.02 0.02 0.02 -0.04 1.99 1.96 1d0xA1 GLU 212 HG2 -0.02 0.10 0.12 -0.04 2.34 2.50 1d0xA1 GLU 212 HG3 -0.03 0.00 0.07 -0.04 2.34 2.34 1d0xA1 GLN 213 H -0.02 0.51 -0.42 -0.55 8.47 8.00 1d0xA1 GLN 213 HA -0.01 -0.04 0.39 -0.75 4.36 3.94 1d0xA1 GLN 213 HB2 -0.02 0.20 0.11 -0.04 2.15 2.40 1d0xA1 GLN 213 HB3 -0.02 0.15 0.17 -0.04 2.02 2.29 1d0xA1 GLN 213 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.30 1d0xA1 GLN 213 HG3 -0.00 -0.06 -0.05 -0.04 2.39 2.24 1d0xA1 GLN 213 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1d0xA1 GLN 213 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1d0xA1 GLN 214 H -0.03 0.57 -0.07 -0.55 8.47 8.40 1d0xA1 GLN 214 HA -0.02 -0.03 0.22 -0.75 4.36 3.78 1d0xA1 GLN 214 HB2 -0.05 0.03 0.10 -0.04 2.15 2.20 1d0xA1 GLN 214 HB3 -0.05 -0.03 -0.03 -0.04 2.02 1.87 1d0xA1 GLN 214 HG2 -0.03 0.14 -0.15 -0.04 2.40 2.32 1d0xA1 GLN 214 HG3 -0.03 0.15 0.03 -0.04 2.39 2.50 1d0xA1 GLN 214 HE21 -0.06 -0.05 -0.00 -0.04 6.97 6.81 1d0xA1 GLN 214 HE22 -0.06 0.23 0.05 -0.04 7.69 7.87 1d0xA1 ILE 215 H -0.04 0.79 -0.05 -0.55 8.25 8.40 1d0xA1 ILE 215 HA -0.04 -0.01 0.34 -0.75 4.18 3.72 1d0xA1 ILE 215 HB -0.04 0.08 0.14 -0.04 1.89 2.03 1d0xA1 ILE 215 HG12 -0.07 -0.05 -0.09 -0.04 1.49 1.24 1d0xA1 ILE 215 HG13 -0.06 0.17 -0.02 -0.04 1.21 1.27 1d0xA1 ILE 215 HG23 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1d0xA1 ILE 215 HD13 -0.08 -0.03 -0.17 -0.04 0.88 0.56 1d0xA1 LEU 216 H -0.01 0.69 -0.24 -0.55 8.37 8.26 1d0xA1 LEU 216 HA 0.00 -0.03 0.27 -0.75 4.35 3.84 1d0xA1 LEU 216 HB2 0.00 0.12 0.09 -0.04 1.64 1.81 1d0xA1 LEU 216 HB3 0.01 -0.12 0.03 -0.04 1.64 1.52 1d0xA1 LEU 216 HG -0.01 0.09 0.04 -0.04 1.64 1.72 1d0xA1 LEU 216 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1d0xA1 LEU 216 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1d0xA1 GLN 217 H 0.00 0.58 -0.18 -0.55 8.47 8.32 1d0xA1 GLN 217 HA 0.03 0.01 0.58 -0.75 4.36 4.22 1d0xA1 GLN 217 HB2 0.01 0.11 0.05 -0.04 2.15 2.28 1d0xA1 GLN 217 HB3 0.03 -0.17 0.18 -0.04 2.02 2.01 1d0xA1 GLN 217 HG2 0.01 0.24 0.03 -0.04 2.40 2.63 1d0xA1 GLN 217 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.26 1d0xA1 GLN 217 HE21 0.02 -0.07 -0.07 -0.04 6.97 6.81 1d0xA1 GLN 217 HE22 0.01 0.03 -0.17 -0.04 7.69 7.52 1d0xA1 ALA 218 H 0.00 0.51 -0.56 -0.55 8.40 7.81 1d0xA1 ALA 218 HA 0.02 0.08 0.54 -0.75 4.34 4.22 1d0xA1 ALA 218 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1d0xA1 ASN 219 H 0.03 0.33 -0.16 -0.55 8.53 8.19 1d0xA1 ASN 219 HA 0.10 -0.04 0.56 -0.75 4.76 4.63 1d0xA1 ASN 219 HB2 0.06 0.12 0.08 -0.04 2.88 3.10 1d0xA1 ASN 219 HB3 0.10 -0.07 0.02 -0.04 2.79 2.80 1d0xA1 ASN 219 HD21 0.12 0.02 -0.11 -0.04 7.03 7.02 1d0xA1 ASN 219 HD22 0.18 -0.08 -0.05 -0.04 7.74 7.75 1d0xA1 PRO 220 HA 0.12 -0.03 0.25 -0.51 4.44 4.27 1d0xA1 PRO 220 HB2 0.07 0.09 -0.19 -0.04 2.28 2.21 1d0xA1 PRO 220 HB3 0.07 -0.04 -0.03 -0.04 2.02 1.99 1d0xA1 PRO 220 HG2 0.04 0.10 0.07 -0.04 2.03 2.21 1d0xA1 PRO 220 HG3 0.05 0.00 0.02 -0.04 2.03 2.06 1d0xA1 PRO 220 HD2 0.05 0.22 -0.04 -0.04 3.68 3.87 1d0xA1 PRO 220 HD3 0.06 0.06 0.04 -0.04 3.65 3.77 1d0xA1 ILE 221 H 0.07 0.40 -0.58 -0.55 8.25 7.59 1d0xA1 ILE 221 HA 0.15 0.03 0.53 -0.75 4.18 4.13 1d0xA1 ILE 221 HB -0.01 0.26 0.15 -0.04 1.89 2.24 1d0xA1 ILE 221 HG12 0.03 -0.08 -0.03 -0.04 1.49 1.37 1d0xA1 ILE 221 HG13 0.04 0.34 0.08 -0.04 1.21 1.63 1d0xA1 ILE 221 HG23 -0.19 -0.03 -0.13 -0.04 0.93 0.55 1d0xA1 ILE 221 HD13 0.06 0.00 -0.17 -0.04 0.88 0.73 1d0xA1 LEU 222 H 0.07 0.53 -0.01 -0.55 8.37 8.41 1d0xA1 LEU 222 HA -0.05 0.03 0.29 -0.75 4.35 3.87 1d0xA1 LEU 222 HB2 0.15 0.07 0.09 -0.04 1.64 1.91 1d0xA1 LEU 222 HB3 0.10 -0.07 -0.05 -0.04 1.64 1.58 1d0xA1 LEU 222 HG -0.11 0.17 -0.02 -0.04 1.64 1.64 1d0xA1 LEU 222 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.68 1d0xA1 LEU 222 HD23 -0.66 -0.01 -0.12 -0.04 0.89 0.05 1d0xA1 GLU 223 H 0.23 0.74 -0.12 -0.55 8.60 8.90 1d0xA1 GLU 223 HA 0.41 0.01 0.37 -0.75 4.29 4.32 1d0xA1 GLU 223 HB2 0.20 0.08 -0.01 -0.04 2.09 2.32 1d0xA1 GLU 223 HB3 0.27 -0.04 -0.12 -0.04 1.99 2.06 1d0xA1 GLU 223 HG2 0.24 -0.04 -0.07 -0.04 2.34 2.43 1d0xA1 GLU 223 HG3 0.23 0.05 -0.10 -0.04 2.34 2.48 1d0xA1 ALA 224 H 0.28 0.42 -0.47 -0.55 8.40 8.08 1d0xA1 ALA 224 HA 0.28 -0.02 0.35 -0.75 4.34 4.19 1d0xA1 ALA 224 HB3 0.16 0.05 0.06 -0.04 1.41 1.65 1d0xA1 PHE 225 H 0.51 0.36 -0.26 -0.55 8.34 8.40 1d0xA1 PHE 225 HA 0.16 0.06 0.86 -0.75 4.62 4.95 1d0xA1 PHE 225 HB2 0.09 0.11 0.06 -0.04 3.15 3.36 1d0xA1 PHE 225 HB3 0.04 -0.02 0.03 -0.04 3.06 3.07 1d0xA1 PHE 225 HD2 -0.08 0.20 0.01 -0.04 7.28 7.37 1d0xA1 PHE 225 HE2 -0.02 0.00 -0.07 -0.04 7.38 7.26 1d0xA1 PHE 225 HZ 0.06 -0.03 -0.10 -0.04 7.32 7.22 1d0xA1 GLY 226 H 0.39 0.32 -0.14 -0.55 8.43 8.45 1d0xA1 GLY 226 HA2 -0.15 0.16 0.82 -0.51 4.01 4.33 1d0xA1 GLY 226 HA3 0.09 0.01 0.26 -0.51 4.01 3.86 1d0xA1 ASN 227 H 0.32 0.33 -0.02 -0.55 8.53 8.61 1d0xA1 ASN 227 HA 0.20 0.29 1.21 -0.75 4.76 5.71 1d0xA1 ASN 227 HB2 0.20 0.28 0.09 -0.04 2.88 3.42 1d0xA1 ASN 227 HB3 0.11 -0.08 -0.21 -0.04 2.79 2.58 1d0xA1 ASN 227 HD21 0.13 -0.11 -0.13 -0.04 7.03 6.88 1d0xA1 ASN 227 HD22 0.19 0.04 -0.20 -0.04 7.74 7.73 1d0xA1 ALA 228 H -0.08 0.51 0.17 -0.55 8.40 8.46 1d0xA1 ALA 228 HA -0.50 0.04 0.56 -0.75 4.34 3.69 1d0xA1 ALA 228 HB3 -0.30 0.06 -0.32 -0.04 1.41 0.81 1d0xA1 LYS 229 H -0.00 0.19 0.07 -0.55 8.42 8.13 1d0xA1 LYS 229 HA 0.04 0.07 0.69 -0.75 4.32 4.36 1d0xA1 LYS 229 HB2 0.02 0.03 0.12 -0.04 1.87 2.01 1d0xA1 LYS 229 HB3 -0.06 -0.03 0.11 -0.04 1.79 1.77 1d0xA1 LYS 229 HG2 -0.04 0.15 -0.29 -0.04 1.46 1.23 1d0xA1 LYS 229 HG3 -0.02 -0.12 0.02 -0.04 1.46 1.30 1d0xA1 LYS 229 HD2 -0.07 -0.08 -0.07 -0.04 1.69 1.43 1d0xA1 LYS 229 HD3 -0.08 0.08 -0.12 -0.04 1.68 1.53 1d0xA1 LYS 229 HE2 -0.05 0.01 -0.21 -0.04 2.99 2.69 1d0xA1 LYS 229 HE3 -0.05 -0.10 -0.04 -0.04 2.99 2.75 1d0xA1 THR 230 H -0.02 0.55 0.29 -0.55 8.28 8.55 1d0xA1 THR 230 HA -0.07 0.24 0.92 -0.75 4.39 4.73 1d0xA1 THR 230 HB -0.07 -0.06 0.17 -0.04 4.32 4.33 1d0xA1 THR 230 HG23 -0.05 0.07 -0.13 -0.04 1.22 1.07 1d0xA1 THR 231 H -0.07 0.15 0.10 -0.55 8.28 7.91 1d0xA1 THR 231 HA -0.05 0.21 0.47 -0.75 4.39 4.26 1d0xA1 THR 231 HB -0.05 0.06 0.08 -0.04 4.32 4.37 1d0xA1 THR 231 HG23 -0.06 0.01 -0.00 -0.04 1.22 1.13 1d0xA1 ARG 232 H -0.05 -0.07 -0.30 -0.55 8.46 7.49 1d0xA1 ARG 232 HA -0.03 0.35 0.98 -0.75 4.34 4.88 1d0xA1 ARG 232 HB2 -0.02 -0.09 0.01 -0.04 1.90 1.76 1d0xA1 ARG 232 HB3 0.01 0.10 0.04 -0.04 1.80 1.91 1d0xA1 ARG 232 HG2 -0.04 0.14 -0.12 -0.04 1.67 1.61 1d0xA1 ARG 232 HG3 -0.07 -0.11 -0.09 -0.04 1.67 1.35 1d0xA1 ARG 232 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 1d0xA1 ARG 232 HD3 -0.01 0.05 0.02 -0.04 3.22 3.24 1d0xA1 ASN 233 H -0.01 0.17 -0.21 -0.55 8.53 7.94 1d0xA1 ASN 233 HA 0.03 0.15 0.59 -0.75 4.76 4.77 1d0xA1 ASN 233 HB2 0.06 0.17 -0.40 -0.04 2.88 2.67 1d0xA1 ASN 233 HB3 0.03 -0.07 -0.09 -0.04 2.79 2.63 1d0xA1 ASN 233 HD21 0.05 0.10 -0.14 -0.04 7.03 7.01 1d0xA1 ASN 233 HD22 0.05 -0.16 -0.03 -0.04 7.74 7.56 1d0xA1 ASN 234 H 0.02 0.26 0.07 -0.55 8.53 8.34 1d0xA1 ASN 234 HA 0.02 0.09 0.47 -0.75 4.76 4.58 1d0xA1 ASN 234 HB2 0.02 0.00 0.02 -0.04 2.88 2.88 1d0xA1 ASN 234 HB3 0.01 0.02 -0.06 -0.04 2.79 2.72 1d0xA1 ASN 234 HD21 -0.04 0.07 -0.02 -0.04 7.03 7.00 1d0xA1 ASN 234 HD22 -0.02 -0.12 -0.07 -0.04 7.74 7.49 1d0xA1 ASN 235 H 0.07 -0.03 -0.56 -0.55 8.53 7.46 1d0xA1 ASN 235 HA 0.29 0.28 0.65 -0.75 4.76 5.23 1d0xA1 ASN 235 HB2 0.11 0.07 -0.21 -0.04 2.88 2.81 1d0xA1 ASN 235 HB3 0.10 -0.07 -0.01 -0.04 2.79 2.76 1d0xA1 ASN 235 HD21 0.13 0.02 -0.08 -0.04 7.03 7.06 1d0xA1 ASN 235 HD22 0.09 -0.07 -0.04 -0.04 7.74 7.68 1d0xA1 SER 236 H 0.06 0.56 -0.09 -0.55 8.46 8.44 1d0xA1 SER 236 HA 0.04 -0.09 0.42 -0.75 4.49 4.11 1d0xA1 SER 236 HB2 0.02 -0.11 0.10 -0.04 3.95 3.92 1d0xA1 SER 236 HB3 0.00 0.17 0.10 -0.04 3.93 4.16 1d0xA1 SER 237 H 0.01 0.01 0.20 -0.55 8.46 8.13 1d0xA1 SER 237 HA 0.04 0.17 0.71 -0.75 4.49 4.65 1d0xA1 SER 237 HB2 -0.12 -0.07 0.24 -0.04 3.95 3.96 1d0xA1 SER 237 HB3 -0.45 0.20 0.15 -0.04 3.93 3.80 1d0xA1 ARG 238 H 0.30 0.95 0.43 -0.55 8.46 9.58 1d0xA1 ARG 238 HA 0.12 0.07 0.82 -0.75 4.34 4.60 1d0xA1 ARG 238 HB2 0.56 0.15 0.12 -0.04 1.90 2.69 1d0xA1 ARG 238 HB3 0.24 -0.16 0.26 -0.04 1.80 2.10 1d0xA1 ARG 238 HG2 0.08 -0.04 -0.35 -0.04 1.67 1.32 1d0xA1 ARG 238 HG3 -0.03 0.01 -0.16 -0.04 1.67 1.45 1d0xA1 ARG 238 HD2 -0.09 0.01 -0.06 -0.04 3.22 3.04 1d0xA1 ARG 238 HD3 0.05 -0.06 0.06 -0.04 3.22 3.24 1d0xA1 PHE 239 H -0.10 0.28 -0.36 -0.55 8.34 7.61 1d0xA1 PHE 239 HA 0.06 0.29 0.57 -0.75 4.62 4.79 1d0xA1 PHE 239 HB2 0.04 0.05 0.07 -0.04 3.15 3.27 1d0xA1 PHE 239 HB3 -0.15 -0.02 -0.10 -0.04 3.06 2.75 1d0xA1 PHE 239 HD2 0.12 0.12 -0.13 -0.04 7.28 7.36 1d0xA1 PHE 239 HE2 0.20 -0.03 -0.20 -0.04 7.38 7.31 1d0xA1 PHE 239 HZ 0.21 -0.04 -0.24 -0.04 7.32 7.22 1d0xA1 GLY 240 H 0.28 0.51 0.27 -0.55 8.43 8.94 1d0xA1 GLY 240 HA2 -0.02 0.23 0.99 -0.51 4.01 4.70 1d0xA1 GLY 240 HA3 0.15 -0.04 0.39 -0.51 4.01 4.00 1d0xA1 LYS 241 H 0.14 0.53 0.30 -0.55 8.42 8.84 1d0xA1 LYS 241 HA 0.32 0.32 0.88 -0.75 4.32 5.09 1d0xA1 LYS 241 HB2 0.24 0.04 0.01 -0.04 1.87 2.12 1d0xA1 LYS 241 HB3 0.36 0.00 -0.36 -0.04 1.79 1.76 1d0xA1 LYS 241 HG2 0.04 0.03 0.09 -0.04 1.46 1.59 1d0xA1 LYS 241 HG3 0.11 -0.00 -0.21 -0.04 1.46 1.31 1d0xA1 LYS 241 HD2 0.14 0.03 -0.12 -0.04 1.69 1.70 1d0xA1 LYS 241 HD3 0.21 0.00 -0.13 -0.04 1.68 1.73 1d0xA1 LYS 241 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 1d0xA1 LYS 241 HE3 0.07 0.01 -0.08 -0.04 2.99 2.95 1d0xA1 PHE 242 H 0.29 0.61 0.30 -0.55 8.34 8.99 1d0xA1 PHE 242 HA 0.09 0.28 1.05 -0.75 4.62 5.29 1d0xA1 PHE 242 HB2 0.23 -0.03 -0.03 -0.04 3.15 3.28 1d0xA1 PHE 242 HB3 0.11 -0.05 0.17 -0.04 3.06 3.25 1d0xA1 PHE 242 HD2 0.01 -0.02 -0.20 -0.04 7.28 7.03 1d0xA1 PHE 242 HE2 -0.05 0.02 -0.24 -0.04 7.38 7.08 1d0xA1 PHE 242 HZ 0.14 0.06 -0.16 -0.04 7.32 7.32 1d0xA1 ILE 243 H -0.24 0.79 0.33 -0.55 8.25 8.58 1d0xA1 ILE 243 HA -0.15 0.25 1.09 -0.75 4.18 4.62 1d0xA1 ILE 243 HB -0.11 -0.08 0.24 -0.04 1.89 1.89 1d0xA1 ILE 243 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.38 1d0xA1 ILE 243 HG13 0.01 -0.02 -0.09 -0.04 1.21 1.06 1d0xA1 ILE 243 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.64 1d0xA1 ILE 243 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 1d0xA1 GLU 244 H -0.21 0.71 0.30 -0.55 8.60 8.85 1d0xA1 GLU 244 HA -0.24 0.15 0.92 -0.75 4.29 4.36 1d0xA1 GLU 244 HB2 -0.21 0.00 0.08 -0.04 2.09 1.92 1d0xA1 GLU 244 HB3 -0.15 -0.07 0.00 -0.04 1.99 1.74 1d0xA1 GLU 244 HG2 -0.34 0.03 -0.19 -0.04 2.34 1.79 1d0xA1 GLU 244 HG3 -0.50 -0.02 -0.14 -0.04 2.34 1.64 1d0xA1 ILE 245 H 0.05 0.81 0.35 -0.55 8.25 8.91 1d0xA1 ILE 245 HA -0.12 0.16 0.94 -0.75 4.18 4.40 1d0xA1 ILE 245 HB 0.12 0.02 0.21 -0.04 1.89 2.19 1d0xA1 ILE 245 HG12 0.01 0.02 -0.02 -0.04 1.49 1.45 1d0xA1 ILE 245 HG13 0.03 -0.03 -0.02 -0.04 1.21 1.15 1d0xA1 ILE 245 HG23 -0.40 0.02 -0.06 -0.04 0.93 0.45 1d0xA1 ILE 245 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 1d0xA1 GLN 246 H -0.21 0.62 0.16 -0.55 8.47 8.50 1d0xA1 GLN 246 HA 0.09 0.21 0.79 -0.75 4.36 4.69 1d0xA1 GLN 246 HB2 -0.10 -0.10 -0.16 -0.04 2.15 1.74 1d0xA1 GLN 246 HB3 -0.02 0.02 -0.14 -0.04 2.02 1.84 1d0xA1 GLN 246 HG2 0.04 0.07 -0.15 -0.04 2.40 2.32 1d0xA1 GLN 246 HG3 -0.04 -0.03 -0.38 -0.04 2.39 1.90 1d0xA1 GLN 246 HE21 -0.07 0.01 -0.14 -0.04 6.97 6.72 1d0xA1 GLN 246 HE22 -0.09 -0.01 -0.17 -0.04 7.69 7.37 1d0xA1 PHE 247 H 0.27 0.72 0.28 -0.55 8.34 9.06 1d0xA1 PHE 247 HA 0.11 0.16 1.04 -0.75 4.62 5.18 1d0xA1 PHE 247 HB2 0.16 -0.05 -0.11 -0.04 3.15 3.11 1d0xA1 PHE 247 HB3 0.12 0.05 -0.17 -0.04 3.06 3.01 1d0xA1 PHE 247 HD2 0.16 -0.00 -0.54 -0.04 7.28 6.85 1d0xA1 PHE 247 HE2 0.10 0.02 -0.16 -0.04 7.38 7.30 1d0xA1 PHE 247 HZ 0.09 -0.05 -0.14 -0.04 7.32 7.18 1d0xA1 ASN 248 H 0.24 0.58 0.25 -0.55 8.53 9.05 1d0xA1 ASN 248 HA 0.12 0.11 0.83 -0.75 4.76 5.07 1d0xA1 ASN 248 HB2 0.10 -0.08 0.24 -0.04 2.88 3.10 1d0xA1 ASN 248 HB3 0.11 0.12 0.13 -0.04 2.79 3.10 1d0xA1 ASN 248 HD21 0.28 0.02 -0.02 -0.04 7.03 7.27 1d0xA1 ASN 248 HD22 0.13 0.07 0.02 -0.04 7.74 7.92 1d0xA1 ASN 249 H 0.10 0.17 0.17 -0.55 8.53 8.41 1d0xA1 ASN 249 HA 0.28 0.21 0.40 -0.75 4.76 4.90 1d0xA1 ASN 249 HB2 0.13 0.08 0.10 -0.04 2.88 3.15 1d0xA1 ASN 249 HB3 0.12 0.04 0.10 -0.04 2.79 3.01 1d0xA1 ASN 249 HD21 0.06 -0.03 -0.05 -0.04 7.03 6.97 1d0xA1 ASN 249 HD22 0.06 0.06 -0.15 -0.04 7.74 7.66 1d0xA1 ALA 250 H 0.10 -0.04 -0.32 -0.55 8.40 7.60 1d0xA1 ALA 250 HA -0.04 0.27 0.83 -0.75 4.34 4.64 1d0xA1 ALA 250 HB3 0.10 -0.01 0.05 -0.04 1.41 1.51 1d0xA1 GLY 251 H 0.04 0.41 -0.42 -0.55 8.43 7.92 1d0xA1 GLY 251 HA2 -0.09 0.04 0.18 -0.51 4.01 3.64 1d0xA1 GLY 251 HA3 -0.28 0.20 0.52 -0.51 4.01 3.94 1d0xA1 PHE 252 H 0.09 -0.10 -0.15 -0.55 8.34 7.62 1d0xA1 PHE 252 HA 0.21 0.42 0.87 -0.75 4.62 5.37 1d0xA1 PHE 252 HB2 0.09 -0.15 0.00 -0.04 3.15 3.05 1d0xA1 PHE 252 HB3 0.07 0.05 0.01 -0.04 3.06 3.15 1d0xA1 PHE 252 HD2 0.07 0.06 -0.12 -0.04 7.28 7.25 1d0xA1 PHE 252 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 1d0xA1 PHE 252 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 1d0xA1 ILE 253 H 0.29 0.52 0.23 -0.55 8.25 8.74 1d0xA1 ILE 253 HA -0.27 0.12 0.48 -0.75 4.18 3.76 1d0xA1 ILE 253 HB 0.01 -0.10 0.17 -0.04 1.89 1.93 1d0xA1 ILE 253 HG12 -0.35 0.02 -0.08 -0.04 1.49 1.04 1d0xA1 ILE 253 HG13 0.14 0.11 -0.11 -0.04 1.21 1.30 1d0xA1 ILE 253 HG23 -0.16 0.00 -0.16 -0.04 0.93 0.57 1d0xA1 ILE 253 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.66 1d0xA1 SER 254 H -0.14 0.78 0.46 -0.55 8.46 9.01 1d0xA1 SER 254 HA 0.00 0.29 1.29 -0.75 4.49 5.32 1d0xA1 SER 254 HB2 0.01 0.01 0.00 -0.04 3.95 3.93 1d0xA1 SER 254 HB3 0.06 -0.08 -0.07 -0.04 3.93 3.80 1d0xA1 GLY 255 H -0.15 0.39 0.23 -0.55 8.43 8.36 1d0xA1 GLY 255 HA2 -0.08 0.14 0.35 -0.51 4.01 3.91 1d0xA1 GLY 255 HA3 -0.07 0.06 0.56 -0.51 4.01 4.05 1d0xA1 ALA 256 H -0.09 0.65 0.08 -0.55 8.40 8.49 1d0xA1 ALA 256 HA -0.10 0.21 0.54 -0.75 4.34 4.24 1d0xA1 ALA 256 HB3 -0.10 0.01 0.11 -0.04 1.41 1.39 1d0xA1 SER 257 H -0.11 0.54 0.35 -0.55 8.46 8.70 1d0xA1 SER 257 HA -0.10 0.16 0.76 -0.75 4.49 4.56 1d0xA1 SER 257 HB2 -0.10 -0.00 -0.09 -0.04 3.95 3.71 1d0xA1 SER 257 HB3 -0.10 -0.06 -0.15 -0.04 3.93 3.57 1d0xA1 ILE 258 H -0.09 0.29 0.18 -0.55 8.25 8.07 1d0xA1 ILE 258 HA -0.04 0.24 1.02 -0.75 4.18 4.64 1d0xA1 ILE 258 HB -0.09 0.02 0.05 -0.04 1.89 1.83 1d0xA1 ILE 258 HG12 -0.03 0.03 -0.17 -0.04 1.49 1.28 1d0xA1 ILE 258 HG13 -0.07 -0.08 -0.46 -0.04 1.21 0.56 1d0xA1 ILE 258 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 1d0xA1 ILE 258 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 1d0xA1 GLN 259 H 0.03 0.57 0.31 -0.55 8.47 8.84 1d0xA1 GLN 259 HA -0.13 0.22 0.95 -0.75 4.36 4.64 1d0xA1 GLN 259 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 1d0xA1 GLN 259 HB3 0.10 -0.05 0.16 -0.04 2.02 2.19 1d0xA1 GLN 259 HG2 -0.34 -0.05 -0.10 -0.04 2.40 1.88 1d0xA1 GLN 259 HG3 -1.05 0.08 -0.36 -0.04 2.39 1.02 1d0xA1 GLN 259 HE21 -0.14 0.01 0.05 -0.04 6.97 6.85 1d0xA1 GLN 259 HE22 -0.41 0.08 0.03 -0.04 7.69 7.35 1d0xA1 SER 260 H -0.19 0.20 0.13 -0.55 8.46 8.05 1d0xA1 SER 260 HA 0.11 0.33 1.16 -0.75 4.49 5.34 1d0xA1 SER 260 HB2 0.36 0.01 0.05 -0.04 3.95 4.34 1d0xA1 SER 260 HB3 0.15 -0.02 -0.04 -0.04 3.93 3.98 1d0xA1 TYR 261 H 0.34 0.56 0.30 -0.55 8.29 8.94 1d0xA1 TYR 261 HA 0.08 0.20 0.92 -0.75 4.56 5.00 1d0xA1 TYR 261 HB2 0.08 -0.11 -0.03 -0.04 3.06 2.96 1d0xA1 TYR 261 HB3 0.04 -0.02 -0.04 -0.04 2.98 2.92 1d0xA1 TYR 261 HD2 -0.03 -0.04 -0.31 -0.04 7.15 6.72 1d0xA1 TYR 261 HE2 -0.02 -0.00 -0.20 -0.04 6.85 6.58 1d0xA1 LEU 262 H 0.24 0.19 0.13 -0.55 8.37 8.38 1d0xA1 LEU 262 HA 0.15 0.05 0.36 -0.75 4.35 4.15 1d0xA1 LEU 262 HB2 0.27 -0.07 -0.33 -0.04 1.64 1.47 1d0xA1 LEU 262 HB3 0.16 0.06 0.04 -0.04 1.64 1.86 1d0xA1 LEU 262 HG 0.04 -0.03 0.04 -0.04 1.64 1.65 1d0xA1 LEU 262 HD13 0.05 0.00 0.03 -0.04 0.93 0.98 1d0xA1 LEU 262 HD23 0.09 0.01 -0.02 -0.04 0.89 0.92 1d0xA1 LEU 263 H 0.07 0.05 -0.11 -0.55 8.37 7.83 1d0xA1 LEU 263 HA 0.08 0.34 0.77 -0.75 4.35 4.79 1d0xA1 LEU 263 HB2 -0.31 0.02 0.02 -0.04 1.64 1.34 1d0xA1 LEU 263 HB3 -0.07 -0.05 0.09 -0.04 1.64 1.56 1d0xA1 LEU 263 HG -0.06 -0.10 -0.45 -0.04 1.64 1.00 1d0xA1 LEU 263 HD13 -0.54 0.05 -0.02 -0.04 0.93 0.38 1d0xA1 LEU 263 HD23 -0.46 0.01 -0.09 -0.04 0.89 0.31 1d0xA1 GLU 264 H 0.18 0.49 0.29 -0.55 8.60 9.01 1d0xA1 GLU 264 HA 0.11 -0.00 0.50 -0.75 4.29 4.14 1d0xA1 GLU 264 HB2 0.13 0.10 0.19 -0.04 2.09 2.47 1d0xA1 GLU 264 HB3 0.21 0.06 0.30 -0.04 1.99 2.51 1d0xA1 GLU 264 HG2 0.08 -0.25 0.07 -0.04 2.34 2.20 1d0xA1 GLU 264 HG3 0.09 -0.04 0.06 -0.04 2.34 2.40 1d0xA1 LYS 265 H 0.09 0.46 0.20 -0.55 8.42 8.62 1d0xA1 LYS 265 HA 0.16 0.11 0.40 -0.75 4.32 4.24 1d0xA1 LYS 265 HB2 0.07 -0.02 0.06 -0.04 1.87 1.94 1d0xA1 LYS 265 HB3 0.09 0.02 0.14 -0.04 1.79 2.00 1d0xA1 LYS 265 HG2 0.10 -0.01 -0.02 -0.04 1.46 1.50 1d0xA1 LYS 265 HG3 0.07 0.16 0.06 -0.04 1.46 1.71 1d0xA1 LYS 265 HD2 0.05 0.15 0.01 -0.04 1.69 1.86 1d0xA1 LYS 265 HD3 0.03 -0.02 0.06 -0.04 1.68 1.70 1d0xA1 LYS 265 HE2 0.05 -0.01 0.04 -0.04 2.99 3.03 1d0xA1 LYS 265 HE3 0.05 -0.08 0.04 -0.04 2.99 2.96 1d0xA1 SER 266 H 0.08 0.06 -0.24 -0.55 8.46 7.81 1d0xA1 SER 266 HA 0.03 0.11 0.48 -0.75 4.49 4.36 1d0xA1 SER 266 HB2 0.06 0.03 0.04 -0.04 3.95 4.05 1d0xA1 SER 266 HB3 0.06 0.00 0.07 -0.04 3.93 4.02 1d0xA1 ARG 267 H 0.06 0.29 -0.32 -0.55 8.46 7.94 1d0xA1 ARG 267 HA -0.03 0.30 0.46 -0.75 4.34 4.32 1d0xA1 ARG 267 HB2 -0.12 -0.09 0.11 -0.04 1.90 1.76 1d0xA1 ARG 267 HB3 -0.15 0.15 0.06 -0.04 1.80 1.82 1d0xA1 ARG 267 HG2 -0.46 -0.10 -0.18 -0.04 1.67 0.89 1d0xA1 ARG 267 HG3 -0.26 0.05 0.04 -0.04 1.67 1.46 1d0xA1 ARG 267 HD2 -1.11 -0.01 -0.13 -0.04 3.22 1.93 1d0xA1 ARG 267 HD3 -0.46 0.17 -0.09 -0.04 3.22 2.80 1d0xA1 VAL 268 H -0.02 0.38 -0.51 -0.55 8.24 7.54 1d0xA1 VAL 268 HA -0.25 0.00 0.43 -0.75 4.13 3.56 1d0xA1 VAL 268 HB -0.16 0.08 0.07 -0.04 2.12 2.08 1d0xA1 VAL 268 HG13 -0.28 -0.01 -0.06 -0.04 0.97 0.58 1d0xA1 VAL 268 HG23 -0.32 -0.02 0.06 -0.04 0.95 0.63 1d0xA1 VAL 269 H -0.17 0.33 -0.20 -0.55 8.24 7.65 1d0xA1 VAL 269 HA -0.97 0.16 0.77 -0.75 4.13 3.34 1d0xA1 VAL 269 HB -0.09 -0.02 0.14 -0.04 2.12 2.11 1d0xA1 VAL 269 HG13 -0.30 -0.00 -0.04 -0.04 0.97 0.59 1d0xA1 VAL 269 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.89 1d0xA1 PHE 270 H -0.04 0.30 -0.17 -0.55 8.34 7.88 1d0xA1 PHE 270 HA -0.03 0.12 0.61 -0.75 4.62 4.56 1d0xA1 PHE 270 HB2 -0.01 0.07 -0.18 -0.04 3.15 2.99 1d0xA1 PHE 270 HB3 -0.04 -0.03 -0.09 -0.04 3.06 2.86 1d0xA1 PHE 270 HD2 -0.01 0.01 -0.16 -0.04 7.28 7.08 1d0xA1 PHE 270 HE2 -0.01 -0.05 -0.14 -0.04 7.38 7.15 1d0xA1 PHE 270 HZ -0.01 -0.07 -0.15 -0.04 7.32 7.05 1d0xA1 GLN 271 H -0.74 0.25 0.08 -0.55 8.47 7.51 1d0xA1 GLN 271 HA -0.47 0.12 0.89 -0.75 4.36 4.15 1d0xA1 GLN 271 HB2 -0.28 -0.03 -0.18 -0.04 2.15 1.62 1d0xA1 GLN 271 HB3 -0.24 0.00 -0.19 -0.04 2.02 1.54 1d0xA1 GLN 271 HG2 -0.17 0.00 -0.61 -0.04 2.40 1.58 1d0xA1 GLN 271 HG3 -0.24 0.20 -0.48 -0.04 2.39 1.83 1d0xA1 GLN 271 HE21 -0.16 0.16 -0.20 -0.04 6.97 6.73 1d0xA1 GLN 271 HE22 -0.21 0.33 -0.36 -0.04 7.69 7.41 1d0xA1 SER 272 H -0.29 0.07 0.08 -0.55 8.46 7.77 1d0xA1 SER 272 HA -0.18 0.08 0.44 -0.75 4.49 4.07 1d0xA1 SER 272 HB2 -0.06 0.11 -0.01 -0.04 3.95 3.95 1d0xA1 SER 272 HB3 0.04 -0.02 0.14 -0.04 3.93 4.05 1d0xA1 GLU 273 H -0.04 0.06 0.17 -0.55 8.60 8.24 1d0xA1 GLU 273 HA -0.07 0.23 0.60 -0.75 4.29 4.30 1d0xA1 THR 274 H -0.06 0.72 0.26 -0.55 8.28 8.64 1d0xA1 THR 274 HA -0.05 0.01 0.22 -0.75 4.39 3.82 1d0xA1 THR 274 HB -0.05 -0.04 0.07 -0.04 4.32 4.26 1d0xA1 THR 274 HG23 -0.04 -0.03 -0.23 -0.04 1.22 0.87 1d0xA1 GLU 275 H -0.10 0.30 -0.79 -0.55 8.60 7.46 1d0xA1 GLU 275 HA -0.09 0.08 0.37 -0.75 4.29 3.89 1d0xA1 GLU 275 HB2 -0.15 0.07 -0.01 -0.04 2.09 1.97 1d0xA1 GLU 275 HB3 -0.12 0.12 0.17 -0.04 1.99 2.12 1d0xA1 GLU 275 HG2 -0.08 -0.07 -0.18 -0.04 2.34 1.97 1d0xA1 GLU 275 HG3 -0.08 0.10 -0.15 -0.04 2.34 2.17 1d0xA1 ARG 276 H -0.10 0.57 0.27 -0.55 8.46 8.65 1d0xA1 ARG 276 HA -0.05 0.29 1.14 -0.75 4.34 4.96 1d0xA1 ARG 276 HB2 -0.10 -0.23 0.07 -0.04 1.90 1.60 1d0xA1 ARG 276 HB3 -0.19 0.06 0.04 -0.04 1.80 1.67 1d0xA1 ARG 276 HG2 -0.20 0.24 -0.29 -0.04 1.67 1.38 1d0xA1 ARG 276 HG3 -0.17 -0.07 -0.20 -0.04 1.67 1.19 1d0xA1 ARG 276 HD2 -1.25 0.05 -0.17 -0.04 3.22 1.81 1d0xA1 ARG 276 HD3 -0.41 -0.14 -0.61 -0.04 3.22 2.02 1d0xA1 ASN 277 H 0.32 0.09 0.11 -0.55 8.53 8.50 1d0xA1 ASN 277 HA -0.18 0.17 0.45 -0.75 4.76 4.45 1d0xA1 ASN 277 HB2 -0.10 0.07 0.16 -0.04 2.88 2.97 1d0xA1 ASN 277 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.76 1d0xA1 ASN 277 HD21 -0.67 0.14 0.21 -0.04 7.03 6.66 1d0xA1 ASN 277 HD22 -0.45 0.23 0.11 -0.04 7.74 7.59 1d0xA1 TYR 278 H 0.02 0.12 0.04 -0.55 8.29 7.91 1d0xA1 TYR 278 HA -0.01 0.17 0.32 -0.75 4.56 4.29 1d0xA1 TYR 278 HB2 0.20 -0.09 0.08 -0.04 3.06 3.22 1d0xA1 TYR 278 HB3 0.12 0.08 -0.01 -0.04 2.98 3.13 1d0xA1 TYR 278 HD2 -0.10 -0.00 -0.26 -0.04 7.15 6.74 1d0xA1 TYR 278 HE2 -0.02 -0.00 -0.16 -0.04 6.85 6.63 1d0xA1 HIS 279 H -0.17 0.54 0.33 -0.55 8.41 8.56 1d0xA1 HIS 279 HA 0.25 -0.01 0.44 -0.75 4.63 4.56 1d0xA1 HIS 279 HB2 0.12 0.11 0.18 -0.04 3.26 3.63 1d0xA1 HIS 279 HB3 0.10 -0.13 0.04 -0.04 3.20 3.17 1d0xA1 HIS 279 HD2 0.14 0.07 -0.15 -0.04 6.97 6.99 1d0xA1 HIS 279 HE1 0.01 0.12 -0.10 -0.04 7.75 7.74 1d0xA1 ILE 280 H 0.04 0.66 -0.07 -0.55 8.25 8.32 1d0xA1 ILE 280 HA -0.07 -0.07 0.23 -0.75 4.18 3.51 1d0xA1 ILE 280 HB -0.63 0.02 -0.10 -0.04 1.89 1.13 1d0xA1 ILE 280 HG12 -0.50 0.04 -0.18 -0.04 1.49 0.81 1d0xA1 ILE 280 HG13 -0.30 -0.16 0.05 -0.04 1.21 0.76 1d0xA1 ILE 280 HG23 -0.76 0.04 -0.08 -0.04 0.93 0.08 1d0xA1 ILE 280 HD13 -0.20 0.01 -0.08 -0.04 0.88 0.56 1d0xA1 PHE 281 H 0.03 0.49 -0.30 -0.55 8.34 8.01 1d0xA1 PHE 281 HA -0.20 0.09 0.51 -0.75 4.62 4.26 1d0xA1 PHE 281 HB2 -0.53 0.09 0.04 -0.04 3.15 2.71 1d0xA1 PHE 281 HB3 -0.45 -0.01 -0.03 -0.04 3.06 2.53 1d0xA1 PHE 281 HD2 -0.12 0.10 0.02 -0.04 7.28 7.24 1d0xA1 PHE 281 HE2 -0.09 0.03 0.05 -0.04 7.38 7.33 1d0xA1 PHE 281 HZ -0.14 0.00 0.01 -0.04 7.32 7.16 1d0xA1 TYR 282 H 0.16 0.41 -0.06 -0.55 8.29 8.24 1d0xA1 TYR 282 HA -0.00 0.05 0.51 -0.75 4.56 4.36 1d0xA1 TYR 282 HB2 0.04 0.05 0.12 -0.04 3.06 3.24 1d0xA1 TYR 282 HB3 0.01 -0.04 0.13 -0.04 2.98 3.04 1d0xA1 TYR 282 HD2 0.08 0.05 0.05 -0.04 7.15 7.30 1d0xA1 TYR 282 HE2 0.03 0.08 -0.07 -0.04 6.85 6.85 1d0xA1 GLN 283 H 0.05 0.43 -0.12 -0.55 8.47 8.28 1d0xA1 GLN 283 HA -0.04 0.02 0.36 -0.75 4.36 3.95 1d0xA1 GLN 283 HB2 -0.04 0.08 0.04 -0.04 2.15 2.19 1d0xA1 GLN 283 HB3 0.18 -0.05 -0.06 -0.04 2.02 2.05 1d0xA1 GLN 283 HG2 0.08 -0.01 0.00 -0.04 2.40 2.44 1d0xA1 GLN 283 HG3 0.11 0.15 -0.13 -0.04 2.39 2.48 1d0xA1 GLN 283 HE21 0.12 0.06 -0.12 -0.04 6.97 7.00 1d0xA1 GLN 283 HE22 0.07 -0.03 -0.11 -0.04 7.69 7.58 1d0xA1 LEU 284 H -0.40 0.70 -0.16 -0.55 8.37 7.97 1d0xA1 LEU 284 HA -1.81 0.02 0.48 -0.75 4.35 2.29 1d0xA1 LEU 284 HB2 -0.54 -0.00 0.09 -0.04 1.64 1.15 1d0xA1 LEU 284 HB3 -0.35 0.18 0.13 -0.04 1.64 1.57 1d0xA1 LEU 284 HG -0.31 -0.00 -0.50 -0.04 1.64 0.79 1d0xA1 LEU 284 HD13 -0.64 -0.03 0.02 -0.04 0.93 0.24 1d0xA1 LEU 284 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.67 1d0xA1 LEU 285 H -0.24 0.38 -0.26 -0.55 8.37 7.71 1d0xA1 LEU 285 HA -0.14 0.06 0.39 -0.75 4.35 3.91 1d0xA1 LEU 285 HB2 -0.06 -0.00 0.12 -0.04 1.64 1.65 1d0xA1 LEU 285 HB3 -0.00 -0.00 -0.00 -0.04 1.64 1.59 1d0xA1 LEU 285 HG -0.17 0.20 0.07 -0.04 1.64 1.70 1d0xA1 LEU 285 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.68 1d0xA1 LEU 285 HD23 -0.09 0.05 -0.02 -0.04 0.89 0.79 1d0xA1 ALA 286 H -0.12 0.39 -0.24 -0.55 8.40 7.89 1d0xA1 ALA 286 HA -0.02 0.08 0.54 -0.75 4.34 4.18 1d0xA1 ALA 286 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.36 1d0xA1 GLY 287 H -0.22 0.30 -0.15 -0.55 8.43 7.81 1d0xA1 GLY 287 HA2 0.08 -0.03 0.41 -0.51 4.01 3.96 1d0xA1 GLY 287 HA3 0.06 0.07 0.32 -0.51 4.01 3.95 1d0xA1 ALA 288 H -0.31 0.73 -0.06 -0.55 8.40 8.20 1d0xA1 ALA 288 HA 0.05 -0.05 0.36 -0.75 4.34 3.95 1d0xA1 ALA 288 HB3 -0.11 -0.03 -0.02 -0.04 1.41 1.21 1d0xA1 THR 289 H 0.05 0.05 0.20 -0.55 8.28 8.03 1d0xA1 THR 289 HA 0.03 0.24 0.63 -0.75 4.39 4.54 1d0xA1 THR 289 HB 0.03 0.07 0.11 -0.04 4.32 4.48 1d0xA1 THR 289 HG23 0.05 0.05 0.10 -0.04 1.22 1.39 1d0xA1 ALA 290 H 0.01 0.27 0.17 -0.55 8.40 8.30 1d0xA1 ALA 290 HA 0.00 0.11 0.26 -0.75 4.34 3.96 1d0xA1 ALA 290 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 1d0xA1 GLU 291 H 0.01 -0.11 -1.11 -0.55 8.60 6.84 1d0xA1 GLU 291 HA -0.00 0.13 0.59 -0.75 4.29 4.26 1d0xA1 GLU 291 HB2 0.02 -0.01 0.01 -0.04 2.09 2.06 1d0xA1 GLU 291 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1d0xA1 GLU 291 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 1d0xA1 GLU 291 HG3 0.01 -0.03 -0.13 -0.04 2.34 2.15 1d0xA1 GLU 292 H 0.02 0.32 0.22 -0.55 8.60 8.61 1d0xA1 GLU 292 HA 0.03 0.09 0.47 -0.75 4.29 4.13 1d0xA1 GLU 292 HB2 0.03 -0.11 0.19 -0.04 2.09 2.16 1d0xA1 GLU 292 HB3 0.04 0.08 -0.02 -0.04 1.99 2.04 1d0xA1 GLU 292 HG2 0.08 0.07 0.06 -0.04 2.34 2.51 1d0xA1 GLU 292 HG3 0.06 -0.05 0.09 -0.04 2.34 2.40 1d0xA1 LYS 293 H -0.00 0.37 -0.37 -0.55 8.42 7.87 1d0xA1 LYS 293 HA 0.01 0.06 0.34 -0.75 4.32 3.97 1d0xA1 LYS 293 HB2 -0.00 0.08 -0.10 -0.04 1.87 1.81 1d0xA1 LYS 293 HB3 0.01 0.05 -0.12 -0.04 1.79 1.68 1d0xA1 LYS 293 HG2 -0.02 0.10 -0.25 -0.04 1.46 1.24 1d0xA1 LYS 293 HG3 -0.01 -0.08 -0.36 -0.04 1.46 0.97 1d0xA1 LYS 293 HD2 -0.00 -0.22 -1.06 -0.04 1.69 0.38 1d0xA1 LYS 293 HD3 -0.00 0.00 -0.18 -0.04 1.68 1.46 1d0xA1 LYS 293 HE2 -0.01 -0.02 -0.14 -0.04 2.99 2.78 1d0xA1 LYS 293 HE3 -0.03 0.07 -0.29 -0.04 2.99 2.70 1d0xA1 LYS 294 H -0.03 0.26 -0.28 -0.55 8.42 7.82 1d0xA1 LYS 294 HA -0.10 0.06 0.36 -0.75 4.32 3.88 1d0xA1 LYS 294 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.90 1d0xA1 LYS 294 HB3 -0.03 0.12 0.20 -0.04 1.79 2.03 1d0xA1 LYS 294 HG2 -0.06 0.06 -0.40 -0.04 1.46 1.02 1d0xA1 LYS 294 HG3 -0.09 -0.03 -0.08 -0.04 1.46 1.22 1d0xA1 LYS 294 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.65 1d0xA1 LYS 294 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 1d0xA1 LYS 294 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 1d0xA1 LYS 294 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1d0xA1 ALA 295 H -0.03 0.35 -0.26 -0.55 8.40 7.91 1d0xA1 ALA 295 HA -0.08 0.08 0.52 -0.75 4.34 4.10 1d0xA1 ALA 295 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1d0xA1 LEU 296 H -0.01 0.19 -0.54 -0.55 8.37 7.46 1d0xA1 LEU 296 HA 0.20 0.20 0.97 -0.75 4.35 4.97 1d0xA1 LEU 296 HB2 0.05 -0.07 0.03 -0.04 1.64 1.61 1d0xA1 LEU 296 HB3 0.09 -0.06 0.11 -0.04 1.64 1.74 1d0xA1 LEU 296 HG 0.06 0.17 -0.09 -0.04 1.64 1.75 1d0xA1 LEU 296 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.83 1d0xA1 LEU 296 HD23 0.09 0.04 -0.07 -0.04 0.89 0.91 1d0xA1 HIS 297 H -0.23 0.28 -0.12 -0.55 8.41 7.79 1d0xA1 HIS 297 HA 0.07 -0.02 0.32 -0.75 4.63 4.24 1d0xA1 HIS 297 HB2 0.25 0.29 -0.05 -0.04 3.26 3.72 1d0xA1 HIS 297 HB3 -0.06 -0.12 0.18 -0.04 3.20 3.16 1d0xA1 HIS 297 HD2 -0.06 -0.08 0.01 -0.04 6.97 6.80 1d0xA1 HIS 297 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 1d0xA1 LEU 298 H 0.10 0.41 -0.19 -0.55 8.37 8.15 1d0xA1 LEU 298 HA 0.36 0.12 0.48 -0.75 4.35 4.56 1d0xA1 LEU 298 HB2 0.05 -0.12 -0.05 -0.04 1.64 1.48 1d0xA1 LEU 298 HB3 0.06 0.04 0.02 -0.04 1.64 1.72 1d0xA1 LEU 298 HG 0.08 -0.02 -0.18 -0.04 1.64 1.48 1d0xA1 LEU 298 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 1d0xA1 LEU 298 HD23 0.01 0.03 -0.22 -0.04 0.89 0.67 1d0xA1 ALA 299 H 0.42 0.27 0.12 -0.55 8.40 8.65 1d0xA1 ALA 299 HA 0.05 0.09 0.53 -0.75 4.34 4.26 1d0xA1 ALA 299 HB3 -0.15 -0.00 -0.02 -0.04 1.41 1.20 1d0xA1 GLY 300 H -0.02 0.07 0.12 -0.55 8.43 8.05 1d0xA1 GLY 300 HA2 0.07 0.22 0.49 -0.51 4.01 4.27 1d0xA1 GLY 300 HA3 0.02 -0.02 0.35 -0.51 4.01 3.86 1d0xA1 PRO 301 HA 0.24 0.15 0.38 -0.51 4.44 4.70 1d0xA1 PRO 301 HB2 0.12 0.07 -0.18 -0.04 2.28 2.25 1d0xA1 PRO 301 HB3 0.15 0.08 0.07 -0.04 2.02 2.28 1d0xA1 PRO 301 HG2 0.09 -0.00 0.08 -0.04 2.03 2.16 1d0xA1 PRO 301 HG3 0.17 0.09 0.09 -0.04 2.03 2.34 1d0xA1 PRO 301 HD2 0.06 0.07 0.23 -0.04 3.68 4.00 1d0xA1 PRO 301 HD3 0.09 0.21 0.12 -0.04 3.65 4.03 1d0xA1 GLU 302 H 0.03 0.10 -0.22 -0.55 8.60 7.96 1d0xA1 GLU 302 HA 0.01 0.15 0.38 -0.75 4.29 4.07 1d0xA1 GLU 302 HB2 -0.02 0.05 0.05 -0.04 2.09 2.12 1d0xA1 GLU 302 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 1d0xA1 GLU 302 HG2 -0.03 0.01 -0.07 -0.04 2.34 2.21 1d0xA1 GLU 302 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 1d0xA1 SER 303 H -0.12 0.20 -0.86 -0.55 8.46 7.13 1d0xA1 SER 303 HA -0.23 0.09 0.38 -0.75 4.49 3.97 1d0xA1 SER 303 HB2 -1.07 0.11 -0.12 -0.04 3.95 2.83 1d0xA1 SER 303 HB3 -0.44 -0.02 0.07 -0.04 3.93 3.50 1d0xA1 PHE 304 H -0.00 0.61 -0.44 -0.55 8.34 7.95 1d0xA1 PHE 304 HA -0.07 0.23 1.03 -0.75 4.62 5.05 1d0xA1 PHE 304 HB2 -0.09 0.02 0.07 -0.04 3.15 3.11 1d0xA1 PHE 304 HB3 -0.11 -0.06 -0.01 -0.04 3.06 2.83 1d0xA1 PHE 304 HD2 -0.07 -0.00 -0.11 -0.04 7.28 7.05 1d0xA1 PHE 304 HE2 -0.02 0.03 -0.18 -0.04 7.38 7.17 1d0xA1 PHE 304 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 1d0xA1 ASN 305 H -0.01 0.27 0.04 -0.55 8.53 8.28 1d0xA1 ASN 305 HA 0.01 0.05 0.33 -0.75 4.76 4.40 1d0xA1 ASN 305 HB2 -0.16 0.15 -0.03 -0.04 2.88 2.79 1d0xA1 ASN 305 HB3 0.02 -0.01 0.02 -0.04 2.79 2.77 1d0xA1 ASN 305 HD21 -0.03 -0.00 -0.02 -0.04 7.03 6.94 1d0xA1 ASN 305 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1d0xA1 TYR 306 H 0.01 0.11 -0.33 -0.55 8.29 7.52 1d0xA1 TYR 306 HA -0.08 0.17 0.52 -0.75 4.56 4.42 1d0xA1 TYR 306 HB2 -0.21 -0.05 0.05 -0.04 3.06 2.81 1d0xA1 TYR 306 HB3 -0.33 0.13 0.15 -0.04 2.98 2.88 1d0xA1 TYR 306 HD2 -0.08 0.01 -0.11 -0.04 7.15 6.92 1d0xA1 TYR 306 HE2 0.04 0.02 0.02 -0.04 6.85 6.88 1d0xA1 LEU 307 H 0.07 0.49 -0.37 -0.55 8.37 8.01 1d0xA1 LEU 307 HA -0.02 0.19 0.97 -0.75 4.35 4.73 1d0xA1 LEU 307 HB2 0.05 0.18 0.01 -0.04 1.64 1.84 1d0xA1 LEU 307 HB3 -0.02 -0.08 0.13 -0.04 1.64 1.63 1d0xA1 LEU 307 HG -0.19 -0.11 -0.38 -0.04 1.64 0.92 1d0xA1 LEU 307 HD13 -0.23 -0.00 -0.07 -0.04 0.93 0.58 1d0xA1 LEU 307 HD23 -0.67 0.05 -0.07 -0.04 0.89 0.16 1d0xA1 ASN 308 H 0.04 0.25 -0.03 -0.55 8.53 8.25 1d0xA1 ASN 308 HA 0.04 0.19 1.05 -0.75 4.76 5.29 1d0xA1 ASN 308 HB2 0.01 -0.08 0.14 -0.04 2.88 2.91 1d0xA1 ASN 308 HB3 0.03 0.14 -0.07 -0.04 2.79 2.85 1d0xA1 ASN 308 HD21 -0.02 -0.10 -0.28 -0.04 7.03 6.59 1d0xA1 ASN 308 HD22 -0.03 0.37 -0.21 -0.04 7.74 7.83 1d0xA1 GLN 309 H 0.00 0.14 -0.20 -0.55 8.47 7.87 1d0xA1 GLN 309 HA 0.00 0.29 1.04 -0.75 4.36 4.93 1d0xA1 GLN 309 HB2 -0.03 0.03 0.04 -0.04 2.15 2.15 1d0xA1 GLN 309 HB3 -0.02 -0.01 -0.08 -0.04 2.02 1.88 1d0xA1 GLN 309 HG2 0.05 0.16 0.03 -0.04 2.40 2.60 1d0xA1 GLN 309 HG3 0.07 -0.02 0.02 -0.04 2.39 2.42 1d0xA1 GLN 309 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.87 1d0xA1 GLN 309 HE22 0.03 0.02 -0.08 -0.04 7.69 7.61 1d0xA1 SER 310 H -0.05 0.13 -0.14 -0.55 8.46 7.85 1d0xA1 SER 310 HA -0.09 0.15 0.43 -0.75 4.49 4.23 1d0xA1 SER 310 HB2 -0.11 -0.07 0.10 -0.04 3.95 3.83 1d0xA1 SER 310 HB3 -0.15 0.01 -0.10 -0.04 3.93 3.65 1d0xA1 GLY 311 H -0.02 0.15 -0.44 -0.55 8.43 7.58 1d0xA1 GLY 311 HA2 -0.01 0.04 0.20 -0.51 4.01 3.73 1d0xA1 GLY 311 HA3 -0.02 0.13 0.53 -0.51 4.01 4.14 1d0xA1 CYS 312 H -0.03 0.18 -0.40 -0.55 8.50 7.69 1d0xA1 CYS 312 HA -0.04 0.14 0.99 -0.75 4.58 4.92 1d0xA1 CYS 312 HB2 -0.06 -0.02 -0.07 -0.04 2.97 2.78 1d0xA1 CYS 312 HB3 -0.07 0.17 -0.26 -0.04 2.97 2.77 1d0xA1 VAL 313 H -0.03 0.13 0.09 -0.55 8.24 7.89 1d0xA1 VAL 313 HA -0.01 0.31 1.06 -0.75 4.13 4.74 1d0xA1 VAL 313 HB 0.27 0.00 0.19 -0.04 2.12 2.55 1d0xA1 VAL 313 HG13 0.09 0.04 -0.16 -0.04 0.97 0.90 1d0xA1 VAL 313 HG23 0.06 -0.02 -0.05 -0.04 0.95 0.89 1d0xA1 ASP 314 H -0.09 0.11 0.08 -0.55 8.40 7.96 1d0xA1 ASP 314 HA -0.17 0.19 0.55 -0.75 4.63 4.44 1d0xA1 ASP 314 HB2 -0.06 -0.02 0.20 -0.04 2.71 2.80 1d0xA1 ASP 314 HB3 -0.04 0.19 0.10 -0.04 2.70 2.91 1d0xA1 ILE 315 H -0.09 0.20 0.14 -0.55 8.25 7.95 1d0xA1 ILE 315 HA -0.07 0.18 0.87 -0.75 4.18 4.41 1d0xA1 ILE 315 HB -0.08 -0.06 0.03 -0.04 1.89 1.74 1d0xA1 ILE 315 HG12 -0.06 0.06 -0.06 -0.04 1.49 1.39 1d0xA1 ILE 315 HG13 -0.13 -0.07 -0.19 -0.04 1.21 0.79 1d0xA1 ILE 315 HG23 -0.04 0.05 -0.17 -0.04 0.93 0.72 1d0xA1 ILE 315 HD13 -0.02 0.00 0.00 -0.04 0.88 0.83 1d0xA1 LYS 316 H -0.04 0.20 0.11 -0.55 8.42 8.13 1d0xA1 LYS 316 HA -0.03 -0.04 0.40 -0.75 4.32 3.91 1d0xA1 LYS 316 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 1d0xA1 LYS 316 HB3 -0.03 0.03 0.15 -0.04 1.79 1.89 1d0xA1 LYS 316 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.43 1d0xA1 LYS 316 HG3 -0.02 0.03 -0.36 -0.04 1.46 1.07 1d0xA1 LYS 316 HD2 -0.03 0.03 0.01 -0.04 1.69 1.65 1d0xA1 LYS 316 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 1d0xA1 LYS 316 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1d0xA1 LYS 316 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 1d0xA1 GLY 317 H -0.02 0.11 0.23 -0.55 8.43 8.20 1d0xA1 GLY 317 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.80 1d0xA1 GLY 317 HA3 -0.01 0.13 0.53 -0.51 4.01 4.15 1d0xA1 VAL 318 H -0.03 0.46 0.08 -0.55 8.24 8.20 1d0xA1 VAL 318 HA -0.03 0.23 1.09 -0.75 4.13 4.66 1d0xA1 VAL 318 HB -0.07 0.02 0.01 -0.04 2.12 2.05 1d0xA1 VAL 318 HG13 -0.09 -0.04 -0.28 -0.04 0.97 0.52 1d0xA1 VAL 318 HG23 -0.06 0.04 -0.29 -0.04 0.95 0.60 1d0xA1 SER 319 H -0.02 0.25 0.08 -0.55 8.46 8.23 1d0xA1 SER 319 HA -0.00 0.25 0.98 -0.75 4.49 4.96 1d0xA1 SER 319 HB2 0.00 0.13 0.03 -0.04 3.95 4.07 1d0xA1 SER 319 HB3 0.00 0.09 0.13 -0.04 3.93 4.12 1d0xA1 ASP 320 H 0.00 0.32 0.13 -0.55 8.40 8.30 1d0xA1 ASP 320 HA 0.02 0.09 0.34 -0.75 4.63 4.32 1d0xA1 ASP 320 HB2 0.04 0.06 0.05 -0.04 2.71 2.82 1d0xA1 ASP 320 HB3 0.06 0.01 -0.33 -0.04 2.70 2.39 1d0xA1 SER 321 H 0.03 0.11 -0.19 -0.55 8.46 7.85 1d0xA1 SER 321 HA 0.07 0.13 0.28 -0.75 4.49 4.21 1d0xA1 SER 321 HB2 0.02 0.04 -0.05 -0.04 3.95 3.92 1d0xA1 SER 321 HB3 0.03 -0.05 -0.03 -0.04 3.93 3.84 1d0xA1 GLU 322 H 0.04 0.06 -0.26 -0.55 8.60 7.89 1d0xA1 GLU 322 HA 0.04 0.12 0.49 -0.75 4.29 4.19 1d0xA1 GLU 323 H 0.04 0.48 -0.15 -0.55 8.60 8.42 1d0xA1 GLU 323 HA 0.04 0.03 0.39 -0.75 4.29 3.99 1d0xA1 GLU 323 HB2 0.04 0.08 0.14 -0.04 2.09 2.31 1d0xA1 GLU 323 HB3 0.05 -0.01 -0.02 -0.04 1.99 1.97 1d0xA1 GLU 323 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.36 1d0xA1 GLU 323 HG3 -0.06 -0.02 -0.09 -0.04 2.34 2.14 1d0xA1 PHE 324 H 0.19 0.51 -0.19 -0.55 8.34 8.29 1d0xA1 PHE 324 HA -0.02 -0.01 0.31 -0.75 4.62 4.15 1d0xA1 PHE 324 HB2 -0.05 0.12 0.20 -0.04 3.15 3.37 1d0xA1 PHE 324 HB3 -0.04 0.13 0.11 -0.04 3.06 3.22 1d0xA1 PHE 324 HD2 -0.10 0.01 -0.14 -0.04 7.28 7.02 1d0xA1 PHE 324 HE2 -0.39 -0.01 -0.15 -0.04 7.38 6.78 1d0xA1 PHE 324 HZ -1.52 0.00 -0.06 -0.04 7.32 5.70 1d0xA1 LYS 325 H 0.07 0.37 -0.32 -0.55 8.42 7.99 1d0xA1 LYS 325 HA -0.15 0.00 0.41 -0.75 4.32 3.83 1d0xA1 LYS 325 HB2 0.01 0.17 0.17 -0.04 1.87 2.18 1d0xA1 LYS 325 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.74 1d0xA1 LYS 325 HG2 0.05 0.33 0.17 -0.04 1.46 1.96 1d0xA1 LYS 325 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 1d0xA1 LYS 325 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1d0xA1 LYS 325 HD3 -0.09 -0.06 0.01 -0.04 1.68 1.50 1d0xA1 LYS 325 HE2 0.10 0.04 -0.01 -0.04 2.99 3.08 1d0xA1 LYS 325 HE3 0.07 -0.11 -0.14 -0.04 2.99 2.77 1d0xA1 ILE 326 H 0.01 0.40 -0.14 -0.55 8.25 7.98 1d0xA1 ILE 326 HA 0.00 0.01 0.38 -0.75 4.18 3.82 1d0xA1 ILE 326 HB 0.04 0.13 0.17 -0.04 1.89 2.19 1d0xA1 ILE 326 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 1d0xA1 ILE 326 HG13 0.02 0.07 0.01 -0.04 1.21 1.26 1d0xA1 ILE 326 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 1d0xA1 ILE 326 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 1d0xA1 THR 327 H 0.02 0.60 -0.25 -0.55 8.28 8.10 1d0xA1 THR 327 HA 0.07 0.02 0.38 -0.75 4.39 4.10 1d0xA1 THR 327 HB 0.11 0.09 0.12 -0.04 4.32 4.59 1d0xA1 THR 327 HG23 0.23 -0.02 -0.08 -0.04 1.22 1.30 1d0xA1 ARG 328 H -0.21 0.71 -0.00 -0.55 8.46 8.40 1d0xA1 ARG 328 HA -0.02 0.00 0.46 -0.75 4.34 4.03 1d0xA1 ARG 328 HB2 -0.28 0.10 0.17 -0.04 1.90 1.85 1d0xA1 ARG 328 HB3 -0.13 -0.05 0.02 -0.04 1.80 1.60 1d0xA1 ARG 328 HG2 -0.19 -0.05 -0.01 -0.04 1.67 1.38 1d0xA1 ARG 328 HG3 -1.33 0.09 -0.03 -0.04 1.67 0.35 1d0xA1 ARG 328 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1d0xA1 ARG 328 HD3 0.07 -0.02 -0.04 -0.04 3.22 3.19 1d0xA1 GLN 329 H -0.05 0.57 -0.26 -0.55 8.47 8.18 1d0xA1 GLN 329 HA -0.01 -0.01 0.37 -0.75 4.36 3.95 1d0xA1 GLN 329 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 1d0xA1 GLN 329 HB3 0.00 0.16 0.15 -0.04 2.02 2.29 1d0xA1 GLN 329 HG2 0.01 0.01 -0.08 -0.04 2.40 2.29 1d0xA1 GLN 329 HG3 0.00 -0.06 0.02 -0.04 2.39 2.31 1d0xA1 GLN 329 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 1d0xA1 GLN 329 HE22 0.00 0.02 -0.03 -0.04 7.69 7.63 1d0xA1 ALA 330 H 0.02 0.53 -0.11 -0.55 8.40 8.29 1d0xA1 ALA 330 HA 0.03 -0.01 0.42 -0.75 4.34 4.03 1d0xA1 ALA 330 HB3 0.04 0.09 0.13 -0.04 1.41 1.63 1d0xA1 MET 331 H 0.02 0.49 -0.30 -0.55 8.47 8.14 1d0xA1 MET 331 HA 0.14 0.01 0.34 -0.75 4.52 4.26 1d0xA1 MET 331 HB2 0.00 0.10 0.15 -0.04 2.15 2.37 1d0xA1 MET 331 HB3 -0.03 -0.08 0.00 -0.04 2.03 1.88 1d0xA1 MET 331 HG2 -0.36 -0.04 0.01 -0.04 2.63 2.20 1d0xA1 MET 331 HG3 -0.03 0.21 0.03 -0.04 2.56 2.73 1d0xA1 MET 331 HE3 0.35 0.01 -0.16 -0.04 2.10 2.27 1d0xA1 ASP 332 H 0.04 0.54 -0.27 -0.55 8.40 8.17 1d0xA1 ASP 332 HA 0.06 0.05 0.48 -0.75 4.63 4.46 1d0xA1 ASP 332 HB2 0.02 0.16 0.22 -0.04 2.71 3.06 1d0xA1 ASP 332 HB3 0.02 -0.07 -0.01 -0.04 2.70 2.60 1d0xA1 ILE 333 H 0.03 0.62 0.01 -0.55 8.25 8.37 1d0xA1 ILE 333 HA 0.00 -0.01 0.34 -0.75 4.18 3.76 1d0xA1 ILE 333 HB 0.02 0.04 0.13 -0.04 1.89 2.04 1d0xA1 ILE 333 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 1d0xA1 ILE 333 HG13 0.01 -0.04 0.01 -0.04 1.21 1.14 1d0xA1 ILE 333 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.65 1d0xA1 ILE 333 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1d0xA1 VAL 334 H 0.05 0.72 -0.10 -0.55 8.24 8.37 1d0xA1 VAL 334 HA -0.03 0.00 0.35 -0.75 4.13 3.70 1d0xA1 VAL 334 HB 0.18 -0.02 0.01 -0.04 2.12 2.24 1d0xA1 VAL 334 HG13 -0.15 -0.03 -0.18 -0.04 0.97 0.57 1d0xA1 VAL 334 HG23 0.03 0.00 -0.06 -0.04 0.95 0.88 1d0xA1 GLY 335 H 0.05 0.34 -0.29 -0.55 8.43 7.99 1d0xA1 GLY 335 HA2 -0.05 0.01 0.15 -0.51 4.01 3.62 1d0xA1 GLY 335 HA3 -0.15 0.28 1.22 -0.51 4.01 4.85 1d0xA1 PHE 336 H 0.23 0.79 0.26 -0.55 8.34 9.06 1d0xA1 PHE 336 HA -0.05 0.10 0.85 -0.75 4.62 4.77 1d0xA1 PHE 336 HB2 -0.04 0.01 0.06 -0.04 3.15 3.14 1d0xA1 PHE 336 HB3 -0.01 -0.09 -0.06 -0.04 3.06 2.86 1d0xA1 PHE 336 HD2 -0.04 0.03 0.00 -0.04 7.28 7.23 1d0xA1 PHE 336 HE2 -0.42 0.01 -0.07 -0.04 7.38 6.87 1d0xA1 PHE 336 HZ -0.36 0.07 -0.01 -0.04 7.32 6.98 1d0xA1 SER 337 H 0.08 0.15 0.21 -0.55 8.46 8.36 1d0xA1 SER 337 HA 0.04 0.13 0.36 -0.75 4.49 4.27 1d0xA1 SER 337 HB2 0.03 0.08 0.16 -0.04 3.95 4.19 1d0xA1 SER 337 HB3 0.04 0.19 0.22 -0.04 3.93 4.33 1d0xA1 GLN 338 H 0.04 0.21 0.18 -0.55 8.47 8.36 1d0xA1 GLN 338 HA 0.05 0.15 0.45 -0.75 4.36 4.26 1d0xA1 GLN 338 HB2 0.04 -0.02 0.10 -0.04 2.15 2.23 1d0xA1 GLN 338 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 1d0xA1 GLN 338 HG2 0.04 0.08 0.04 -0.04 2.40 2.53 1d0xA1 GLN 338 HG3 0.03 0.03 0.06 -0.04 2.39 2.47 1d0xA1 GLN 338 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.96 1d0xA1 GLN 338 HE22 0.05 0.07 -0.02 -0.04 7.69 7.75 1d0xA1 GLU 339 H 0.05 0.07 -0.23 -0.55 8.60 7.94 1d0xA1 GLU 339 HA 0.04 0.14 0.51 -0.75 4.29 4.23 1d0xA1 GLU 339 HB2 0.04 -0.06 0.13 -0.04 2.09 2.16 1d0xA1 GLU 339 HB3 0.04 0.07 -0.01 -0.04 1.99 2.05 1d0xA1 GLU 339 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 1d0xA1 GLU 339 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 1d0xA1 GLU 340 H 0.08 0.06 -0.16 -0.55 8.60 8.04 1d0xA1 GLU 340 HA 0.08 -0.01 0.29 -0.75 4.29 3.90 1d0xA1 GLU 340 HB2 0.22 0.05 0.12 -0.04 2.09 2.44 1d0xA1 GLU 340 HB3 0.47 0.06 -0.01 -0.04 1.99 2.47 1d0xA1 GLU 340 HG2 0.32 0.02 0.02 -0.04 2.34 2.66 1d0xA1 GLU 340 HG3 0.15 -0.08 0.06 -0.04 2.34 2.43 1d0xA1 GLN 341 H 0.04 0.57 -0.39 -0.55 8.47 8.14 1d0xA1 GLN 341 HA -0.32 0.01 0.33 -0.75 4.36 3.62 1d0xA1 GLN 341 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 1d0xA1 GLN 341 HB3 -0.08 -0.04 -0.03 -0.04 2.02 1.83 1d0xA1 GLN 341 HG2 -0.16 -0.05 -0.04 -0.04 2.40 2.11 1d0xA1 GLN 341 HG3 0.01 0.04 -0.17 -0.04 2.39 2.23 1d0xA1 GLN 341 HE21 0.06 -0.08 -0.12 -0.04 6.97 6.79 1d0xA1 GLN 341 HE22 0.09 0.50 -0.29 -0.04 7.69 7.95 1d0xA1 MET 342 H -0.00 0.61 -0.19 -0.55 8.47 8.34 1d0xA1 MET 342 HA 0.14 0.01 0.48 -0.75 4.52 4.39 1d0xA1 MET 342 HB2 0.09 -0.02 0.16 -0.04 2.15 2.34 1d0xA1 MET 342 HB3 0.04 0.06 0.24 -0.04 2.03 2.33 1d0xA1 MET 342 HG2 0.06 -0.01 -0.00 -0.04 2.63 2.64 1d0xA1 MET 342 HG3 0.07 -0.01 -0.21 -0.04 2.56 2.37 1d0xA1 MET 342 HE3 0.27 -0.01 0.07 -0.04 2.10 2.39 1d0xA1 SER 343 H -0.03 0.55 -0.07 -0.55 8.46 8.36 1d0xA1 SER 343 HA -0.00 0.09 0.46 -0.75 4.49 4.29 1d0xA1 SER 343 HB2 -0.08 0.15 0.12 -0.04 3.95 4.10 1d0xA1 SER 343 HB3 -0.10 -0.12 0.04 -0.04 3.93 3.71 1d0xA1 ILE 344 H -0.19 0.58 -0.14 -0.55 8.25 7.96 1d0xA1 ILE 344 HA -0.10 0.00 0.45 -0.75 4.18 3.78 1d0xA1 ILE 344 HB -0.51 0.11 0.15 -0.04 1.89 1.60 1d0xA1 ILE 344 HG12 -0.06 -0.02 0.00 -0.04 1.49 1.38 1d0xA1 ILE 344 HG13 -0.10 0.07 0.05 -0.04 1.21 1.19 1d0xA1 ILE 344 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1d0xA1 ILE 344 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.61 1d0xA1 PHE 345 H -0.33 0.52 -0.21 -0.55 8.34 7.78 1d0xA1 PHE 345 HA 0.05 -0.04 0.35 -0.75 4.62 4.22 1d0xA1 PHE 345 HB2 0.07 0.16 0.14 -0.04 3.15 3.48 1d0xA1 PHE 345 HB3 0.05 -0.07 0.05 -0.04 3.06 3.05 1d0xA1 PHE 345 HD2 0.13 -0.04 -0.08 -0.04 7.28 7.24 1d0xA1 PHE 345 HE2 0.17 -0.03 -0.07 -0.04 7.38 7.40 1d0xA1 PHE 345 HZ 0.04 -0.02 -0.07 -0.04 7.32 7.23 1d0xA1 LYS 346 H 0.08 0.38 -0.29 -0.55 8.42 8.04 1d0xA1 LYS 346 HA 0.04 0.02 0.46 -0.75 4.32 4.09 1d0xA1 LYS 346 HB2 0.03 -0.04 0.27 -0.04 1.87 2.09 1d0xA1 LYS 346 HB3 0.00 0.15 0.01 -0.04 1.79 1.91 1d0xA1 LYS 346 HG2 0.04 -0.04 0.07 -0.04 1.46 1.50 1d0xA1 LYS 346 HG3 0.08 0.06 0.01 -0.04 1.46 1.56 1d0xA1 LYS 346 HD2 0.03 0.07 0.06 -0.04 1.69 1.82 1d0xA1 LYS 346 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 1d0xA1 LYS 346 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.93 1d0xA1 LYS 346 HE3 0.05 -0.06 -0.33 -0.04 2.99 2.61 1d0xA1 ILE 347 H 0.08 0.63 -0.12 -0.55 8.25 8.29 1d0xA1 ILE 347 HA 0.38 -0.01 0.34 -0.75 4.18 4.14 1d0xA1 ILE 347 HB 0.09 0.13 0.16 -0.04 1.89 2.23 1d0xA1 ILE 347 HG12 0.28 -0.03 0.01 -0.04 1.49 1.71 1d0xA1 ILE 347 HG13 0.14 0.07 0.07 -0.04 1.21 1.45 1d0xA1 ILE 347 HG23 0.24 -0.01 -0.12 -0.04 0.93 0.99 1d0xA1 ILE 347 HD13 -0.10 -0.04 -0.08 -0.04 0.88 0.61 1d0xA1 ILE 348 H 0.14 0.52 -0.12 -0.55 8.25 8.25 1d0xA1 ILE 348 HA 0.17 -0.00 0.39 -0.75 4.18 3.98 1d0xA1 ILE 348 HB 0.07 0.10 0.11 -0.04 1.89 2.13 1d0xA1 ILE 348 HG12 0.18 0.27 0.01 -0.04 1.49 1.92 1d0xA1 ILE 348 HG13 -0.03 -0.06 -0.09 -0.04 1.21 1.00 1d0xA1 ILE 348 HG23 -0.35 -0.01 -0.14 -0.04 0.93 0.39 1d0xA1 ILE 348 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 1d0xA1 ALA 349 H 0.02 0.66 -0.16 -0.55 8.40 8.37 1d0xA1 ALA 349 HA -0.23 -0.04 0.39 -0.75 4.34 3.70 1d0xA1 ALA 349 HB3 -0.05 0.06 0.15 -0.04 1.41 1.53 1d0xA1 GLY 350 H -0.18 0.91 -0.01 -0.55 8.43 8.61 1d0xA1 GLY 350 HA2 -0.30 -0.04 0.33 -0.51 4.01 3.49 1d0xA1 GLY 350 HA3 -1.20 0.08 0.29 -0.51 4.01 2.67 1d0xA1 ILE 351 H 0.26 0.63 -0.22 -0.55 8.25 8.38 1d0xA1 ILE 351 HA 0.40 -0.05 0.40 -0.75 4.18 4.18 1d0xA1 ILE 351 HB 0.39 0.19 0.20 -0.04 1.89 2.64 1d0xA1 ILE 351 HG12 0.32 -0.08 0.06 -0.04 1.49 1.76 1d0xA1 ILE 351 HG13 0.45 0.18 0.06 -0.04 1.21 1.86 1d0xA1 ILE 351 HG23 0.32 -0.03 -0.12 -0.04 0.93 1.06 1d0xA1 ILE 351 HD13 0.45 -0.03 -0.07 -0.04 0.88 1.18 1d0xA1 LEU 352 H 0.02 0.56 -0.13 -0.55 8.37 8.27 1d0xA1 LEU 352 HA -0.06 -0.06 0.35 -0.75 4.35 3.83 1d0xA1 LEU 352 HB2 -0.64 0.23 0.15 -0.04 1.64 1.34 1d0xA1 LEU 352 HB3 -0.95 -0.11 -0.03 -0.04 1.64 0.51 1d0xA1 LEU 352 HG -0.00 0.15 0.07 -0.04 1.64 1.81 1d0xA1 LEU 352 HD13 -0.68 -0.02 -0.04 -0.04 0.93 0.15 1d0xA1 LEU 352 HD23 -0.41 -0.04 -0.05 -0.04 0.89 0.36 1d0xA1 HIS 353 H -0.23 0.62 -0.15 -0.55 8.41 8.11 1d0xA1 HIS 353 HA 0.10 -0.01 0.45 -0.75 4.63 4.41 1d0xA1 HIS 353 HB2 -0.01 0.11 0.12 -0.04 3.26 3.45 1d0xA1 HIS 353 HB3 0.00 -0.06 0.06 -0.04 3.20 3.16 1d0xA1 HIS 353 HD2 -0.10 -0.02 -0.33 -0.04 6.97 6.47 1d0xA1 HIS 353 HE1 0.29 0.36 0.04 -0.04 7.75 8.40 1d0xA1 LEU 354 H 0.20 0.70 -0.03 -0.55 8.37 8.69 1d0xA1 LEU 354 HA 0.13 -0.08 0.26 -0.75 4.35 3.91 1d0xA1 LEU 354 HB2 0.26 0.18 0.15 -0.04 1.64 2.19 1d0xA1 LEU 354 HB3 0.20 -0.05 -0.06 -0.04 1.64 1.69 1d0xA1 LEU 354 HG 0.55 0.20 -0.02 -0.04 1.64 2.33 1d0xA1 LEU 354 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.92 1d0xA1 LEU 354 HD23 0.29 -0.04 -0.04 -0.04 0.89 1.06 1d0xA1 GLY 355 H -0.17 0.53 -0.28 -0.55 8.43 7.97 1d0xA1 GLY 355 HA2 -0.67 0.04 0.49 -0.51 4.01 3.36 1d0xA1 GLY 355 HA3 -1.76 0.01 0.32 -0.51 4.01 2.06 1d0xA1 ASN 356 H -0.09 0.49 -0.30 -0.55 8.53 8.09 1d0xA1 ASN 356 HA -0.11 0.06 0.65 -0.75 4.76 4.60 1d0xA1 ASN 356 HB2 0.10 0.17 0.22 -0.04 2.88 3.33 1d0xA1 ASN 356 HB3 -0.01 -0.13 0.19 -0.04 2.79 2.81 1d0xA1 ASN 356 HD21 -0.27 0.62 0.38 -0.04 7.03 7.72 1d0xA1 ASN 356 HD22 0.04 -0.06 0.09 -0.04 7.74 7.77 1d0xA1 ILE 357 H -0.13 0.38 -0.56 -0.55 8.25 7.39 1d0xA1 ILE 357 HA -0.17 -0.14 0.49 -0.75 4.18 3.60 1d0xA1 ILE 357 HB -0.17 0.42 0.16 -0.04 1.89 2.25 1d0xA1 ILE 357 HG12 -0.13 -0.15 -0.04 -0.04 1.49 1.12 1d0xA1 ILE 357 HG13 -0.06 0.03 -0.16 -0.04 1.21 0.98 1d0xA1 ILE 357 HG23 -0.83 -0.04 -0.24 -0.04 0.93 -0.22 1d0xA1 ILE 357 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.84 1d0xA1 LYS 358 H -0.20 0.08 0.21 -0.55 8.42 7.96 1d0xA1 LYS 358 HA -0.17 0.28 1.19 -0.75 4.32 4.86 1d0xA1 LYS 358 HB2 -0.07 0.07 -0.00 -0.04 1.87 1.83 1d0xA1 LYS 358 HB3 -0.08 -0.08 0.18 -0.04 1.79 1.77 1d0xA1 LYS 358 HG2 -0.02 -0.12 -0.18 -0.04 1.46 1.09 1d0xA1 LYS 358 HG3 -0.01 0.17 -0.46 -0.04 1.46 1.12 1d0xA1 LYS 358 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.64 1d0xA1 LYS 358 HD3 -0.00 -0.07 -0.04 -0.04 1.68 1.53 1d0xA1 LYS 358 HE2 0.03 0.07 0.01 -0.04 2.99 3.07 1d0xA1 LYS 358 HE3 0.02 0.02 0.05 -0.04 2.99 3.04 1d0xA1 PHE 359 H 0.03 0.20 0.19 -0.55 8.34 8.20 1d0xA1 PHE 359 HA 0.03 0.26 0.93 -0.75 4.62 5.08 1d0xA1 PHE 359 HB2 0.03 -0.04 0.11 -0.04 3.15 3.22 1d0xA1 PHE 359 HB3 0.04 -0.04 0.02 -0.04 3.06 3.04 1d0xA1 PHE 359 HD2 0.04 0.00 -0.11 -0.04 7.28 7.17 1d0xA1 PHE 359 HE2 0.05 0.00 -0.15 -0.04 7.38 7.24 1d0xA1 PHE 359 HZ 0.05 -0.00 -0.11 -0.04 7.32 7.22 1d0xA1 GLU 360 H 0.17 0.54 0.43 -0.55 8.60 9.20 1d0xA1 GLU 360 HA 0.08 0.20 1.06 -0.75 4.29 4.87 1d0xA1 GLU 360 HB2 0.06 0.00 0.10 -0.04 2.09 2.21 1d0xA1 GLU 360 HB3 0.04 0.02 0.10 -0.04 1.99 2.11 1d0xA1 GLU 360 HG2 0.03 0.00 -0.00 -0.04 2.34 2.33 1d0xA1 GLU 360 HG3 0.04 0.04 -0.44 -0.04 2.34 1.93 1d0xA1 LYS 361 H 0.04 0.11 0.08 -0.55 8.42 8.10 1d0xA1 LYS 361 HA 0.02 0.31 0.80 -0.75 4.32 4.69 1d0xA1 GLY 362 H -0.00 0.27 0.05 -0.55 8.43 8.20 1d0xA1 GLY 362 HA2 -0.00 0.05 0.39 -0.51 4.01 3.94 1d0xA1 GLY 362 HA3 0.00 0.14 0.72 -0.51 4.01 4.36 1d0xA1 ALA 363 H -0.00 0.31 -0.13 -0.55 8.40 8.03 1d0xA1 ALA 363 HA -0.01 0.03 0.31 -0.75 4.34 3.92 1d0xA1 ALA 363 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 1d0xA1 GLY 364 H -0.04 -0.01 -0.85 -0.55 8.43 6.99 1d0xA1 GLY 364 HA2 -0.03 0.15 0.50 -0.51 4.01 4.12 1d0xA1 GLY 364 HA3 -0.05 -0.09 0.38 -0.51 4.01 3.74 1d0xA1 GLU 365 H -0.08 0.12 0.17 -0.55 8.60 8.27 1d0xA1 GLU 365 HA -0.04 0.18 0.86 -0.75 4.29 4.54 1d0xA1 GLY 366 H -0.18 -0.05 0.03 -0.55 8.43 7.68 1d0xA1 GLY 366 HA2 -0.19 0.12 0.28 -0.51 4.01 3.70 1d0xA1 GLY 366 HA3 -0.72 0.08 0.15 -0.51 4.01 3.01 1d0xA1 ALA 367 H 0.08 0.75 0.22 -0.55 8.40 8.90 1d0xA1 ALA 367 HA 0.05 0.21 0.74 -0.75 4.34 4.59 1d0xA1 ALA 367 HB3 0.05 -0.03 -0.10 -0.04 1.41 1.29 1d0xA1 VAL 368 H 0.15 0.56 0.41 -0.55 8.24 8.81 1d0xA1 VAL 368 HA 0.16 0.20 0.89 -0.75 4.13 4.63 1d0xA1 VAL 368 HB 0.08 -0.04 -0.17 -0.04 2.12 1.95 1d0xA1 VAL 368 HG13 0.11 0.03 -0.14 -0.04 0.97 0.94 1d0xA1 VAL 368 HG23 0.06 -0.01 -0.10 -0.04 0.95 0.86 1d0xA1 LEU 369 H 0.10 0.24 0.07 -0.55 8.37 8.23 1d0xA1 LEU 369 HA 0.05 0.21 0.96 -0.75 4.35 4.81 1d0xA1 LEU 369 HB2 0.09 -0.03 0.09 -0.04 1.64 1.75 1d0xA1 LEU 369 HB3 0.03 0.01 0.05 -0.04 1.64 1.70 1d0xA1 LEU 369 HG -0.03 0.13 0.07 -0.04 1.64 1.76 1d0xA1 LEU 369 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.77 1d0xA1 LEU 369 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.87 1d0xA1 LYS 370 H 0.03 0.19 0.10 -0.55 8.42 8.18 1d0xA1 LYS 370 HA 0.02 0.09 0.50 -0.75 4.32 4.17 1d0xA1 LYS 370 HB2 0.02 0.01 0.15 -0.04 1.87 2.01 1d0xA1 LYS 370 HB3 0.00 -0.00 0.08 -0.04 1.79 1.83 1d0xA1 LYS 370 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 1d0xA1 LYS 370 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 1d0xA1 LYS 370 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1d0xA1 LYS 370 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1d0xA1 LYS 370 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1d0xA1 LYS 370 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 1d0xA1 ASP 371 H -0.01 0.10 0.14 -0.55 8.40 8.09 1d0xA1 ASP 371 HA -0.01 0.17 0.75 -0.75 4.63 4.78 1d0xA1 ASP 371 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 1d0xA1 ASP 371 HB3 -0.03 0.03 0.15 -0.04 2.70 2.80 1d0xA1 LYS 372 H -0.02 0.17 0.15 -0.55 8.42 8.16 1d0xA1 LYS 372 HA -0.03 0.18 0.84 -0.75 4.32 4.55 1d0xA1 LYS 372 HB2 -0.02 0.04 0.02 -0.04 1.87 1.87 1d0xA1 LYS 372 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.81 1d0xA1 LYS 372 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 1d0xA1 LYS 372 HG3 -0.00 0.12 -0.53 -0.04 1.46 1.01 1d0xA1 LYS 372 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 1d0xA1 LYS 372 HD3 0.00 0.12 -0.03 -0.04 1.68 1.73 1d0xA1 LYS 372 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1d0xA1 LYS 372 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.84 1d0xA1 THR 373 H -0.04 0.12 0.02 -0.55 8.28 7.83 1d0xA1 THR 373 HA -0.06 0.12 0.40 -0.75 4.39 4.09 1d0xA1 THR 373 HB -0.05 0.03 0.10 -0.04 4.32 4.35 1d0xA1 THR 373 HG23 -0.05 0.03 -0.01 -0.04 1.22 1.15 1d0xA1 ALA 374 H -0.06 0.11 -0.12 -0.55 8.40 7.78 1d0xA1 ALA 374 HA -0.09 0.12 0.32 -0.75 4.34 3.94 1d0xA1 ALA 374 HB3 -0.03 0.08 -0.09 -0.04 1.41 1.33 1d0xA1 LEU 375 H -0.05 0.03 -0.31 -0.55 8.37 7.50 1d0xA1 LEU 375 HA 0.02 0.08 0.30 -0.75 4.35 4.00 1d0xA1 LEU 375 HB2 -0.00 0.03 0.06 -0.04 1.64 1.68 1d0xA1 LEU 375 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.64 1d0xA1 LEU 375 HG -0.00 0.06 -0.51 -0.04 1.64 1.14 1d0xA1 LEU 375 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1d0xA1 LEU 375 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 1d0xA1 ASN 376 H -0.07 0.53 -0.35 -0.55 8.53 8.10 1d0xA1 ASN 376 HA -0.06 -0.04 0.36 -0.75 4.76 4.27 1d0xA1 ASN 376 HB2 -0.09 0.11 0.15 -0.04 2.88 3.01 1d0xA1 ASN 376 HB3 -0.08 -0.04 0.03 -0.04 2.79 2.66 1d0xA1 ASN 376 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.90 1d0xA1 ASN 376 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.66 1d0xA1 ALA 377 H -0.22 0.58 -0.02 -0.55 8.40 8.19 1d0xA1 ALA 377 HA -0.59 0.02 0.46 -0.75 4.34 3.47 1d0xA1 ALA 377 HB3 -0.84 0.02 0.10 -0.04 1.41 0.65 1d0xA1 ALA 378 H -0.08 0.65 -0.10 -0.55 8.40 8.32 1d0xA1 ALA 378 HA -0.06 0.01 0.35 -0.75 4.34 3.88 1d0xA1 ALA 378 HB3 0.28 -0.00 0.04 -0.04 1.41 1.68 1d0xA1 SER 379 H 0.03 0.59 -0.09 -0.55 8.46 8.45 1d0xA1 SER 379 HA 0.13 -0.09 0.33 -0.75 4.49 4.10 1d0xA1 SER 379 HB2 -0.03 0.06 0.03 -0.04 3.95 3.97 1d0xA1 SER 379 HB3 -0.03 -0.05 -0.10 -0.04 3.93 3.71 1d0xA1 THR 380 H -0.10 0.70 -0.13 -0.55 8.28 8.20 1d0xA1 THR 380 HA -0.03 -0.04 0.45 -0.75 4.39 4.02 1d0xA1 THR 380 HB -0.04 -0.09 0.13 -0.04 4.32 4.28 1d0xA1 THR 380 HG23 -0.17 -0.01 0.11 -0.04 1.22 1.11 1d0xA1 VAL 381 H -0.12 0.62 -0.01 -0.55 8.24 8.18 1d0xA1 VAL 381 HA -0.02 0.00 0.28 -0.75 4.13 3.63 1d0xA1 VAL 381 HB -0.11 -0.07 0.11 -0.04 2.12 2.01 1d0xA1 VAL 381 HG13 0.05 0.04 0.07 -0.04 0.97 1.09 1d0xA1 VAL 381 HG23 -0.42 0.05 0.07 -0.04 0.95 0.60 1d0xA1 PHE 382 H -0.11 0.58 -0.12 -0.55 8.34 8.14 1d0xA1 PHE 382 HA 0.08 -0.01 0.46 -0.75 4.62 4.40 1d0xA1 PHE 382 HB2 0.01 0.01 0.01 -0.04 3.15 3.14 1d0xA1 PHE 382 HB3 0.11 -0.07 -0.06 -0.04 3.06 3.00 1d0xA1 PHE 382 HD2 0.20 -0.04 -0.16 -0.04 7.28 7.23 1d0xA1 PHE 382 HE2 0.18 0.00 -0.05 -0.04 7.38 7.46 1d0xA1 PHE 382 HZ 0.16 -0.00 -0.39 -0.04 7.32 7.04 1d0xA1 GLY 383 H 0.05 0.78 -0.04 -0.55 8.43 8.68 1d0xA1 GLY 383 HA2 0.00 0.14 0.37 -0.51 4.01 4.00 1d0xA1 GLY 383 HA3 0.02 -0.06 0.60 -0.51 4.01 4.06 1d0xA1 VAL 384 H -0.04 0.34 0.14 -0.55 8.24 8.13 1d0xA1 VAL 384 HA -0.16 0.25 0.74 -0.75 4.13 4.20 1d0xA1 VAL 384 HB -0.42 -0.02 -0.06 -0.04 2.12 1.57 1d0xA1 VAL 384 HG13 -0.77 0.02 -0.28 -0.04 0.97 -0.09 1d0xA1 VAL 384 HG23 -0.33 -0.02 -0.27 -0.04 0.95 0.28 1d0xA1 ASN 385 H -0.15 0.23 0.09 -0.55 8.53 8.15 1d0xA1 ASN 385 HA -0.06 0.25 0.70 -0.75 4.76 4.90 1d0xA1 ASN 385 HB2 -0.07 0.16 0.14 -0.04 2.88 3.06 1d0xA1 ASN 385 HB3 -0.07 -0.19 0.18 -0.04 2.79 2.66 1d0xA1 ASN 385 HD21 -0.03 0.04 0.00 -0.04 7.03 7.00 1d0xA1 ASN 385 HD22 -0.04 0.06 0.02 -0.04 7.74 7.74 1d0xA1 PRO 386 HA -0.02 0.10 0.30 -0.51 4.44 4.31 1d0xA1 PRO 386 HB2 -0.02 0.02 -0.10 -0.04 2.28 2.15 1d0xA1 PRO 386 HB3 -0.02 0.07 0.02 -0.04 2.02 2.05 1d0xA1 PRO 386 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 1d0xA1 PRO 386 HG3 -0.03 0.14 0.10 -0.04 2.03 2.19 1d0xA1 PRO 386 HD2 -0.04 0.05 0.24 -0.04 3.68 3.89 1d0xA1 PRO 386 HD3 -0.04 0.49 0.39 -0.04 3.65 4.44 1d0xA1 SER 387 H -0.03 0.15 -0.24 -0.55 8.46 7.79 1d0xA1 SER 387 HA -0.01 0.13 0.57 -0.75 4.49 4.43 1d0xA1 SER 387 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 1d0xA1 SER 387 HB3 -0.01 0.06 -0.02 -0.04 3.93 3.91 1d0xA1 VAL 388 H -0.04 0.08 -0.23 -0.55 8.24 7.49 1d0xA1 VAL 388 HA -0.03 0.07 0.39 -0.75 4.13 3.81 1d0xA1 VAL 388 HB -0.09 0.21 0.18 -0.04 2.12 2.37 1d0xA1 VAL 388 HG13 -0.06 0.02 -0.02 -0.04 0.97 0.86 1d0xA1 VAL 388 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.88 1d0xA1 LEU 389 H -0.05 0.60 -0.09 -0.55 8.37 8.28 1d0xA1 LEU 389 HA 0.01 0.05 0.27 -0.75 4.35 3.93 1d0xA1 LEU 389 HB2 -0.08 0.03 -0.12 -0.04 1.64 1.43 1d0xA1 LEU 389 HB3 0.01 0.01 0.04 -0.04 1.64 1.65 1d0xA1 LEU 389 HG 0.11 -0.01 -0.24 -0.04 1.64 1.46 1d0xA1 LEU 389 HD13 0.22 -0.00 -0.07 -0.04 0.93 1.04 1d0xA1 LEU 389 HD23 0.16 0.02 -0.11 -0.04 0.89 0.92 1d0xA1 GLU 390 H 0.02 0.56 -0.14 -0.55 8.60 8.49 1d0xA1 GLU 390 HA 0.09 -0.01 0.34 -0.75 4.29 3.96 1d0xA1 GLU 390 HB2 0.03 0.31 0.25 -0.04 2.09 2.63 1d0xA1 GLU 390 HB3 0.02 0.07 0.14 -0.04 1.99 2.17 1d0xA1 GLU 390 HG2 0.06 -0.03 0.00 -0.04 2.34 2.33 1d0xA1 GLU 390 HG3 0.06 -0.04 0.04 -0.04 2.34 2.36 1d0xA1 LYS 391 H 0.00 0.56 -0.34 -0.55 8.42 8.09 1d0xA1 LYS 391 HA -0.03 0.01 0.40 -0.75 4.32 3.93 1d0xA1 LYS 391 HB2 -0.01 0.13 0.15 -0.04 1.87 2.10 1d0xA1 LYS 391 HB3 -0.02 -0.00 -0.10 -0.04 1.79 1.62 1d0xA1 LYS 391 HG2 -0.02 -0.06 -0.01 -0.04 1.46 1.32 1d0xA1 LYS 391 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1d0xA1 LYS 391 HD2 -0.03 0.05 -0.00 -0.04 1.69 1.67 1d0xA1 LYS 391 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1d0xA1 LYS 391 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1d0xA1 LYS 391 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1d0xA1 ALA 392 H 0.01 0.56 -0.21 -0.55 8.40 8.21 1d0xA1 ALA 392 HA 0.00 -0.07 0.35 -0.75 4.34 3.86 1d0xA1 ALA 392 HB3 0.04 0.00 -0.11 -0.04 1.41 1.30 1d0xA1 LEU 393 H 0.05 0.41 -0.33 -0.55 8.37 7.95 1d0xA1 LEU 393 HA 0.04 0.03 0.48 -0.75 4.35 4.15 1d0xA1 LEU 393 HB2 0.16 0.01 0.08 -0.04 1.64 1.86 1d0xA1 LEU 393 HB3 0.15 -0.03 -0.06 -0.04 1.64 1.67 1d0xA1 LEU 393 HG 0.13 0.05 -0.09 -0.04 1.64 1.70 1d0xA1 LEU 393 HD13 0.22 -0.03 -0.16 -0.04 0.93 0.93 1d0xA1 LEU 393 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.94 1d0xA1 MET 394 H -0.01 0.54 0.07 -0.55 8.47 8.52 1d0xA1 MET 394 HA -0.13 0.36 1.56 -0.75 4.52 5.55 1d0xA1 MET 394 HB2 -0.11 0.04 0.03 -0.04 2.15 2.07 1d0xA1 MET 394 HB3 -0.06 0.01 0.16 -0.04 2.03 2.11 1d0xA1 MET 394 HG2 -0.31 -0.04 -0.20 -0.04 2.63 2.04 1d0xA1 MET 394 HG3 0.09 -0.02 -0.10 -0.04 2.56 2.50 1d0xA1 MET 394 HE3 0.17 0.01 -0.04 -0.04 2.10 2.20 1d0xA1 GLU 395 H -0.08 0.63 -0.06 -0.55 8.60 8.55 1d0xA1 GLU 395 HA -0.13 0.65 1.06 -0.75 4.29 5.11 1d0xA1 GLU 395 HB2 -0.28 -0.09 -0.18 -0.04 2.09 1.49 1d0xA1 GLU 395 HB3 -0.11 -0.06 0.18 -0.04 1.99 1.96 1d0xA1 GLU 395 HG2 -0.08 -0.11 -0.17 -0.04 2.34 1.95 1d0xA1 GLU 395 HG3 -0.18 0.09 -0.30 -0.04 2.34 1.91 1d0xA1 PRO 396 HA -0.01 0.03 0.47 -0.51 4.44 4.41 1d0xA1 PRO 396 HB2 -0.00 -0.03 -0.14 -0.04 2.28 2.07 1d0xA1 PRO 396 HB3 -0.00 0.12 0.11 -0.04 2.02 2.21 1d0xA1 PRO 396 HG2 -0.01 -0.07 -0.03 -0.04 2.03 1.88 1d0xA1 PRO 396 HG3 -0.01 0.03 -0.01 -0.04 2.03 1.99 1d0xA1 PRO 396 HD2 -0.04 0.22 0.00 -0.04 3.68 3.83 1d0xA1 PRO 396 HD3 -0.04 0.19 -0.30 -0.04 3.65 3.45 1d0xA1 ARG 397 H -0.00 0.08 0.15 -0.55 8.46 8.14 1d0xA1 ARG 397 HA -0.00 0.09 0.12 -0.75 4.34 3.79 1d0xA1 ARG 397 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 1d0xA1 ARG 397 HB3 0.00 0.01 -0.30 -0.04 1.80 1.47 1d0xA1 ARG 397 HG2 -0.00 -0.03 -0.15 -0.04 1.67 1.44 1d0xA1 ARG 397 HG3 -0.01 0.05 -0.04 -0.04 1.67 1.63 1d0xA1 ARG 397 HD2 0.00 0.04 -0.07 -0.04 3.22 3.15 1d0xA1 ARG 397 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1d0xA1 ILE 398 H 0.00 0.94 0.24 -0.55 8.25 8.88 1d0xA1 ILE 398 HA 0.01 0.15 1.06 -0.75 4.18 4.64 1d0xA1 ILE 398 HB 0.01 0.04 0.08 -0.04 1.89 1.97 1d0xA1 ILE 398 HG12 0.01 0.02 -0.03 -0.04 1.49 1.45 1d0xA1 ILE 398 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 1d0xA1 ILE 398 HG23 0.01 0.04 -0.09 -0.04 0.93 0.85 1d0xA1 ILE 398 HD13 0.00 -0.04 -0.50 -0.04 0.88 0.30 1d0xA1 LEU 399 H 0.01 0.14 0.14 -0.55 8.37 8.12 1d0xA1 LEU 399 HA 0.01 0.31 0.70 -0.75 4.35 4.61 1d0xA1 LEU 399 HB2 0.01 0.03 0.04 -0.04 1.64 1.67 1d0xA1 LEU 399 HB3 0.01 -0.01 0.17 -0.04 1.64 1.77 1d0xA1 LEU 399 HG 0.01 -0.18 -0.14 -0.04 1.64 1.29 1d0xA1 LEU 399 HD13 0.01 0.06 -0.41 -0.04 0.93 0.54 1d0xA1 LEU 399 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1d0xA1 ALA 400 H 0.01 0.77 0.19 -0.55 8.40 8.82 1d0xA1 ALA 400 HA 0.01 0.16 0.72 -0.75 4.34 4.48 1d0xA1 ALA 400 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 1d0xA1 GLY 401 H 0.01 0.23 -0.40 -0.55 8.43 7.72 1d0xA1 GLY 401 HA2 0.00 0.07 0.34 -0.51 4.01 3.92 1d0xA1 GLY 401 HA3 0.01 0.10 0.46 -0.51 4.01 4.07 1d0xA1 ARG 402 H 0.01 0.42 0.18 -0.55 8.46 8.51 1d0xA1 ARG 402 HA 0.00 0.28 0.98 -0.75 4.34 4.85 1d0xA1 ARG 402 HB2 0.00 -0.02 0.13 -0.04 1.90 1.98 1d0xA1 ARG 402 HB3 0.00 0.00 0.02 -0.04 1.80 1.78 1d0xA1 ARG 402 HG2 0.00 0.05 -0.13 -0.04 1.67 1.55 1d0xA1 ARG 402 HG3 0.00 -0.01 0.00 -0.04 1.67 1.63 1d0xA1 ARG 402 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1d0xA1 ARG 402 HD3 0.00 0.01 -0.00 -0.04 3.22 3.18 1d0xA1 ASP 403 H 0.01 0.08 -0.01 -0.55 8.40 7.93 1d0xA1 ASP 403 HA 0.01 0.12 0.44 -0.75 4.63 4.44 1d0xA1 ASP 403 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 1d0xA1 ASP 403 HB3 0.01 0.04 -0.14 -0.04 2.70 2.56 1d0xA1 LEU 404 H 0.01 0.24 0.05 -0.55 8.37 8.12 1d0xA1 LEU 404 HA 0.01 0.20 0.82 -0.75 4.35 4.62 1d0xA1 LEU 404 HB2 0.01 0.06 -0.20 -0.04 1.64 1.47 1d0xA1 LEU 404 HB3 0.01 0.00 0.11 -0.04 1.64 1.72 1d0xA1 LEU 404 HG 0.00 -0.04 -0.30 -0.04 1.64 1.26 1d0xA1 LEU 404 HD13 0.01 0.02 -0.33 -0.04 0.93 0.59 1d0xA1 LEU 404 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1d0xA1 VAL 405 H 0.01 0.61 0.03 -0.55 8.24 8.34 1d0xA1 VAL 405 HA 0.00 0.12 0.95 -0.75 4.13 4.45 1d0xA1 VAL 405 HB 0.01 0.04 -0.02 -0.04 2.12 2.11 1d0xA1 VAL 405 HG13 0.01 0.04 -0.05 -0.04 0.97 0.93 1d0xA1 VAL 405 HG23 0.01 0.02 -0.28 -0.04 0.95 0.66 1d0xA1 ALA 406 H 0.00 0.13 0.12 -0.55 8.40 8.10 1d0xA1 ALA 406 HA -0.01 0.12 0.29 -0.75 4.34 3.99 1d0xA1 ALA 406 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.35 1d0xA1 GLN 407 H -0.01 0.82 0.23 -0.55 8.47 8.96 1d0xA1 GLN 407 HA 0.03 0.15 1.00 -0.75 4.36 4.78 1d0xA1 GLN 407 HB2 0.01 -0.02 -0.09 -0.04 2.15 2.01 1d0xA1 GLN 407 HB3 0.02 -0.06 0.01 -0.04 2.02 1.95 1d0xA1 GLN 407 HG2 0.01 0.07 0.04 -0.04 2.40 2.48 1d0xA1 GLN 407 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.30 1d0xA1 GLN 407 HE21 0.01 -0.06 -0.09 -0.04 6.97 6.79 1d0xA1 GLN 407 HE22 0.01 0.11 -0.45 -0.04 7.69 7.32 1d0xA1 HIS 408 H 0.11 0.10 0.09 -0.55 8.41 8.17 1d0xA1 HIS 408 HA -0.01 0.42 1.05 -0.75 4.63 5.33 1d0xA1 HIS 408 HB2 -0.00 -0.00 0.02 -0.04 3.26 3.24 1d0xA1 HIS 408 HB3 -0.01 -0.12 0.17 -0.04 3.20 3.20 1d0xA1 HIS 408 HD2 0.00 -0.05 -0.05 -0.04 6.97 6.83 1d0xA1 HIS 408 HE1 -0.01 0.13 0.17 -0.04 7.75 8.00 1d0xA1 LEU 409 H 0.04 0.79 0.31 -0.55 8.37 8.96 1d0xA1 LEU 409 HA 0.05 0.02 0.67 -0.75 4.35 4.34 1d0xA1 LEU 409 HB2 -0.07 0.08 0.01 -0.04 1.64 1.62 1d0xA1 LEU 409 HB3 -0.03 -0.21 0.07 -0.04 1.64 1.43 1d0xA1 LEU 409 HG -0.02 0.18 -0.04 -0.04 1.64 1.72 1d0xA1 LEU 409 HD13 -0.05 0.06 -0.04 -0.04 0.93 0.86 1d0xA1 LEU 409 HD23 -0.00 -0.04 -0.09 -0.04 0.89 0.72 1d0xA1 ASN 410 H 0.00 0.05 0.23 -0.55 8.53 8.26 1d0xA1 ASN 410 HA -0.03 0.17 0.68 -0.75 4.76 4.83 1d0xA1 ASN 410 HB2 -0.01 0.01 0.24 -0.04 2.88 3.08 1d0xA1 ASN 410 HB3 -0.02 0.12 0.20 -0.04 2.79 3.05 1d0xA1 ASN 410 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.03 1d0xA1 ASN 410 HD22 -0.01 0.14 0.08 -0.04 7.74 7.92 1d0xA1 VAL 411 H -0.00 0.22 0.09 -0.55 8.24 7.99 1d0xA1 VAL 411 HA -0.06 0.14 0.24 -0.75 4.13 3.70 1d0xA1 VAL 411 HB 0.04 -0.04 0.10 -0.04 2.12 2.17 1d0xA1 VAL 411 HG13 0.11 0.02 -0.13 -0.04 0.97 0.93 1d0xA1 VAL 411 HG23 0.13 0.02 -0.36 -0.04 0.95 0.71 1d0xA1 GLU 412 H 0.00 0.11 -0.01 -0.55 8.60 8.16 1d0xA1 GLU 412 HA 0.03 0.12 0.37 -0.75 4.29 4.07 1d0xA1 GLU 412 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 1d0xA1 GLU 412 HB3 -0.00 -0.21 0.15 -0.04 1.99 1.89 1d0xA1 GLU 412 HG2 0.02 0.02 -0.05 -0.04 2.34 2.28 1d0xA1 GLU 412 HG3 0.01 0.03 0.01 -0.04 2.34 2.36 1d0xA1 LYS 413 H -0.02 0.06 -0.10 -0.55 8.42 7.80 1d0xA1 LYS 413 HA -0.01 0.04 0.36 -0.75 4.32 3.95 1d0xA1 LYS 413 HB2 -0.04 0.00 0.08 -0.04 1.87 1.88 1d0xA1 LYS 413 HB3 -0.03 0.10 0.02 -0.04 1.79 1.84 1d0xA1 LYS 413 HG2 -0.01 -0.10 0.08 -0.04 1.46 1.40 1d0xA1 LYS 413 HG3 -0.01 0.03 0.06 -0.04 1.46 1.51 1d0xA1 LYS 413 HD2 -0.00 0.06 0.04 -0.04 1.69 1.75 1d0xA1 LYS 413 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1d0xA1 LYS 413 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 1d0xA1 LYS 413 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1d0xA1 SER 414 H -0.15 0.34 -0.50 -0.55 8.46 7.60 1d0xA1 SER 414 HA -0.27 0.15 0.41 -0.75 4.49 4.03 1d0xA1 SER 414 HB2 -0.45 -0.05 0.08 -0.04 3.95 3.49 1d0xA1 SER 414 HB3 -1.74 -0.06 -0.09 -0.04 3.93 1.99 1d0xA1 SER 415 H -0.08 0.69 0.01 -0.55 8.46 8.53 1d0xA1 SER 415 HA 0.39 0.05 0.44 -0.75 4.49 4.61 1d0xA1 SER 415 HB2 0.23 0.00 0.16 -0.04 3.95 4.30 1d0xA1 SER 415 HB3 0.11 0.01 0.17 -0.04 3.93 4.17 1d0xA1 SER 416 H 0.03 0.64 0.04 -0.55 8.46 8.62 1d0xA1 SER 416 HA 0.06 0.01 0.44 -0.75 4.49 4.25 1d0xA1 SER 416 HB2 0.01 0.11 0.16 -0.04 3.95 4.19 1d0xA1 SER 416 HB3 0.03 -0.02 -0.03 -0.04 3.93 3.87 1d0xA1 SER 417 H 0.00 0.53 -0.26 -0.55 8.46 8.19 1d0xA1 SER 417 HA 0.03 -0.02 0.49 -0.75 4.49 4.23 1d0xA1 SER 417 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 1d0xA1 SER 417 HB3 -0.02 0.21 0.22 -0.04 3.93 4.30 1d0xA1 ARG 418 H 0.12 0.54 -0.05 -0.55 8.46 8.51 1d0xA1 ARG 418 HA 0.16 -0.01 0.46 -0.75 4.34 4.18 1d0xA1 ARG 418 HB2 0.42 0.03 0.15 -0.04 1.90 2.46 1d0xA1 ARG 418 HB3 0.28 0.22 0.23 -0.04 1.80 2.49 1d0xA1 ARG 418 HG2 0.20 -0.13 -0.01 -0.04 1.67 1.69 1d0xA1 ARG 418 HG3 0.20 0.01 0.03 -0.04 1.67 1.88 1d0xA1 ARG 418 HD2 0.27 -0.10 -0.48 -0.04 3.22 2.87 1d0xA1 ARG 418 HD3 0.13 0.20 -0.23 -0.04 3.22 3.28 1d0xA1 ASP 419 H 0.15 0.65 -0.13 -0.55 8.40 8.51 1d0xA1 ASP 419 HA 0.16 0.01 0.47 -0.75 4.63 4.52 1d0xA1 ASP 419 HB2 0.09 0.12 0.24 -0.04 2.71 3.13 1d0xA1 ASP 419 HB3 0.07 -0.09 0.03 -0.04 2.70 2.67 1d0xA1 ALA 420 H 0.06 0.52 -0.17 -0.55 8.40 8.26 1d0xA1 ALA 420 HA 0.03 -0.04 0.41 -0.75 4.34 3.99 1d0xA1 ALA 420 HB3 0.03 0.04 0.15 -0.04 1.41 1.59 1d0xA1 LEU 421 H 0.05 0.56 -0.21 -0.55 8.37 8.22 1d0xA1 LEU 421 HA -0.04 0.00 0.42 -0.75 4.35 3.99 1d0xA1 LEU 421 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.63 1d0xA1 LEU 421 HB3 0.04 0.18 0.22 -0.04 1.64 2.04 1d0xA1 LEU 421 HG -0.20 -0.01 -0.37 -0.04 1.64 1.02 1d0xA1 LEU 421 HD13 -0.61 -0.02 -0.01 -0.04 0.93 0.25 1d0xA1 LEU 421 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1d0xA1 VAL 422 H 0.08 0.58 -0.13 -0.55 8.24 8.22 1d0xA1 VAL 422 HA 0.09 -0.01 0.46 -0.75 4.13 3.92 1d0xA1 VAL 422 HB 0.11 0.13 0.20 -0.04 2.12 2.52 1d0xA1 VAL 422 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 1d0xA1 VAL 422 HG23 0.31 0.02 0.01 -0.04 0.95 1.25 1d0xA1 LYS 423 H 0.04 0.66 -0.10 -0.55 8.42 8.46 1d0xA1 LYS 423 HA 0.09 -0.00 0.59 -0.75 4.32 4.25 1d0xA1 LYS 423 HB2 0.03 0.13 0.11 -0.04 1.87 2.10 1d0xA1 LYS 423 HB3 0.05 -0.12 0.01 -0.04 1.79 1.68 1d0xA1 LYS 423 HG2 0.02 0.15 -0.03 -0.04 1.46 1.56 1d0xA1 LYS 423 HG3 0.01 0.10 0.05 -0.04 1.46 1.57 1d0xA1 LYS 423 HD2 0.03 -0.18 -0.27 -0.04 1.69 1.23 1d0xA1 LYS 423 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1d0xA1 LYS 423 HE2 0.03 0.08 -0.22 -0.04 2.99 2.85 1d0xA1 LYS 423 HE3 0.03 0.05 -0.05 -0.04 2.99 2.98 1d0xA1 ALA 424 H 0.00 0.64 -0.15 -0.55 8.40 8.35 1d0xA1 ALA 424 HA -0.04 0.01 0.42 -0.75 4.34 3.98 1d0xA1 ALA 424 HB3 -0.07 0.04 0.07 -0.04 1.41 1.41 1d0xA1 LEU 425 H -0.03 0.58 -0.16 -0.55 8.37 8.21 1d0xA1 LEU 425 HA -0.11 0.03 0.42 -0.75 4.35 3.94 1d0xA1 LEU 425 HB2 0.03 0.09 0.19 -0.04 1.64 1.90 1d0xA1 LEU 425 HB3 0.04 -0.07 -0.01 -0.04 1.64 1.56 1d0xA1 LEU 425 HG -0.21 0.06 0.02 -0.04 1.64 1.47 1d0xA1 LEU 425 HD13 -0.56 -0.02 -0.11 -0.04 0.93 0.21 1d0xA1 LEU 425 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65 1d0xA1 TYR 426 H 0.18 0.71 -0.08 -0.55 8.29 8.56 1d0xA1 TYR 426 HA 0.07 -0.03 0.35 -0.75 4.56 4.20 1d0xA1 TYR 426 HB2 0.11 0.09 0.15 -0.04 3.06 3.37 1d0xA1 TYR 426 HB3 0.04 0.01 0.16 -0.04 2.98 3.15 1d0xA1 TYR 426 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.05 1d0xA1 TYR 426 HE2 -0.59 0.04 0.01 -0.04 6.85 6.26 1d0xA1 GLY 427 H 0.08 0.78 0.01 -0.55 8.43 8.75 1d0xA1 GLY 427 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.79 1d0xA1 GLY 427 HA3 0.01 0.06 0.32 -0.51 4.01 3.89 1d0xA1 ARG 428 H -0.08 0.66 -0.21 -0.55 8.46 8.28 1d0xA1 ARG 428 HA -0.06 0.07 0.56 -0.75 4.34 4.16 1d0xA1 ARG 428 HB2 -0.20 0.15 0.19 -0.04 1.90 2.01 1d0xA1 ARG 428 HB3 -0.19 -0.11 0.02 -0.04 1.80 1.47 1d0xA1 ARG 428 HG2 -0.17 0.12 -0.02 -0.04 1.67 1.56 1d0xA1 ARG 428 HG3 -0.16 -0.05 0.07 -0.04 1.67 1.49 1d0xA1 ARG 428 HD2 -0.60 -0.10 -0.12 -0.04 3.22 2.36 1d0xA1 ARG 428 HD3 -0.55 0.37 0.00 -0.04 3.22 3.00 1d0xA1 LEU 429 H -0.09 0.69 -0.04 -0.55 8.37 8.39 1d0xA1 LEU 429 HA -0.05 -0.02 0.38 -0.75 4.35 3.90 1d0xA1 LEU 429 HB2 -0.08 0.01 0.07 -0.04 1.64 1.60 1d0xA1 LEU 429 HB3 -0.20 0.15 0.15 -0.04 1.64 1.70 1d0xA1 LEU 429 HG -0.22 -0.00 -0.38 -0.04 1.64 0.99 1d0xA1 LEU 429 HD13 -0.07 -0.03 0.02 -0.04 0.93 0.80 1d0xA1 LEU 429 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 1d0xA1 PHE 430 H -0.07 0.56 -0.27 -0.55 8.34 8.01 1d0xA1 PHE 430 HA -0.31 -0.02 0.45 -0.75 4.62 3.98 1d0xA1 PHE 430 HB2 -0.40 0.08 0.07 -0.04 3.15 2.85 1d0xA1 PHE 430 HB3 -0.21 0.13 0.10 -0.04 3.06 3.04 1d0xA1 PHE 430 HD2 -0.27 0.03 -0.15 -0.04 7.28 6.85 1d0xA1 PHE 430 HE2 -0.43 -0.01 -0.12 -0.04 7.38 6.78 1d0xA1 PHE 430 HZ -2.04 -0.01 -0.09 -0.04 7.32 5.14 1d0xA1 LEU 431 H 0.03 0.48 -0.20 -0.55 8.37 8.13 1d0xA1 LEU 431 HA -0.05 -0.03 0.35 -0.75 4.35 3.86 1d0xA1 LEU 431 HB2 0.00 0.13 0.27 -0.04 1.64 2.00 1d0xA1 LEU 431 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.51 1d0xA1 LEU 431 HG 0.03 0.06 0.10 -0.04 1.64 1.78 1d0xA1 LEU 431 HD13 -0.02 0.02 0.06 -0.04 0.93 0.95 1d0xA1 LEU 431 HD23 -0.02 -0.03 0.06 -0.04 0.89 0.86 1d0xA1 TRP 432 H 0.13 0.86 -0.08 -0.55 7.97 8.32 1d0xA1 TRP 432 HA -0.11 -0.01 0.47 -0.75 4.62 4.23 1d0xA1 TRP 432 HB2 -0.10 0.06 0.07 -0.04 3.23 3.22 1d0xA1 TRP 432 HB3 -0.14 0.12 0.14 -0.04 3.23 3.32 1d0xA1 TRP 432 HD1 -0.06 0.03 -0.03 -0.04 7.22 7.12 1d0xA1 TRP 432 HE1 -0.03 0.01 0.01 -0.04 10.20 10.14 1d0xA1 TRP 432 HE3 -0.13 0.14 -0.17 -0.04 7.59 7.39 1d0xA1 TRP 432 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1d0xA1 TRP 432 HZ3 -0.06 -0.01 -0.07 -0.04 7.13 6.94 1d0xA1 TRP 432 HH2 0.12 -0.09 -0.03 -0.04 7.19 7.16 1d0xA1 LEU 433 H -0.08 0.53 -0.31 -0.55 8.37 7.97 1d0xA1 LEU 433 HA -0.26 -0.02 0.35 -0.75 4.35 3.66 1d0xA1 LEU 433 HB2 -0.57 0.13 0.17 -0.04 1.64 1.32 1d0xA1 LEU 433 HB3 -0.45 -0.08 -0.04 -0.04 1.64 1.03 1d0xA1 LEU 433 HG -0.09 0.19 0.03 -0.04 1.64 1.73 1d0xA1 LEU 433 HD13 -1.12 -0.03 -0.08 -0.04 0.93 -0.33 1d0xA1 LEU 433 HD23 -0.44 -0.03 -0.04 -0.04 0.89 0.34 1d0xA1 VAL 434 H -0.39 0.61 -0.11 -0.55 8.24 7.81 1d0xA1 VAL 434 HA -0.30 -0.03 0.36 -0.75 4.13 3.41 1d0xA1 VAL 434 HB -0.22 0.11 0.15 -0.04 2.12 2.13 1d0xA1 VAL 434 HG13 -0.17 -0.05 -0.08 -0.04 0.97 0.63 1d0xA1 VAL 434 HG23 -0.53 0.07 0.02 -0.04 0.95 0.47 1d0xA1 LYS 435 H -0.24 0.64 -0.13 -0.55 8.42 8.13 1d0xA1 LYS 435 HA -0.20 -0.00 0.46 -0.75 4.32 3.83 1d0xA1 LYS 435 HB2 -0.14 0.01 0.10 -0.04 1.87 1.80 1d0xA1 LYS 435 HB3 -0.23 0.08 0.17 -0.04 1.79 1.78 1d0xA1 LYS 435 HG2 -0.22 -0.01 -0.08 -0.04 1.46 1.12 1d0xA1 LYS 435 HG3 -0.15 -0.04 0.04 -0.04 1.46 1.27 1d0xA1 LYS 435 HD2 -0.07 0.02 -0.02 -0.04 1.69 1.58 1d0xA1 LYS 435 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.54 1d0xA1 LYS 435 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1d0xA1 LYS 435 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1d0xA1 LYS 436 H -0.52 0.58 -0.24 -0.55 8.42 7.68 1d0xA1 LYS 436 HA -0.50 0.00 0.32 -0.75 4.32 3.39 1d0xA1 LYS 436 HB2 -0.64 0.09 0.14 -0.04 1.87 1.42 1d0xA1 LYS 436 HB3 -0.93 -0.05 -0.01 -0.04 1.79 0.75 1d0xA1 LYS 436 HG2 -1.37 0.02 0.05 -0.04 1.46 0.11 1d0xA1 LYS 436 HG3 -2.50 -0.05 -0.03 -0.04 1.46 -1.15 1d0xA1 LYS 436 HD2 -0.55 0.01 0.02 -0.04 1.69 1.13 1d0xA1 LYS 436 HD3 -0.59 -0.03 -0.00 -0.04 1.68 1.01 1d0xA1 LYS 436 HE2 -0.04 -0.08 0.01 -0.04 2.99 2.84 1d0xA1 LYS 436 HE3 -0.70 -0.02 -0.02 -0.04 2.99 2.21 1d0xA1 ILE 437 H -0.28 0.61 -0.05 -0.55 8.25 7.98 1d0xA1 ILE 437 HA -0.23 0.03 0.43 -0.75 4.18 3.65 1d0xA1 ILE 437 HB -0.17 0.13 0.18 -0.04 1.89 1.98 1d0xA1 ILE 437 HG12 0.03 -0.03 0.01 -0.04 1.49 1.46 1d0xA1 ILE 437 HG13 0.02 0.09 0.06 -0.04 1.21 1.34 1d0xA1 ILE 437 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1d0xA1 ILE 437 HD13 -0.12 -0.04 -0.07 -0.04 0.88 0.61 1d0xA1 ASN 438 H -0.20 0.60 -0.17 -0.55 8.53 8.21 1d0xA1 ASN 438 HA -0.13 -0.02 0.43 -0.75 4.76 4.28 1d0xA1 ASN 438 HB2 -0.15 0.10 0.17 -0.04 2.88 2.96 1d0xA1 ASN 438 HB3 -0.12 -0.04 0.06 -0.04 2.79 2.65 1d0xA1 ASN 438 HD21 -0.11 0.40 0.20 -0.04 7.03 7.48 1d0xA1 ASN 438 HD22 -0.12 -0.02 0.03 -0.04 7.74 7.59 1d0xA1 ASN 439 H -0.22 0.46 -0.28 -0.55 8.53 7.95 1d0xA1 ASN 439 HA -0.13 -0.03 0.41 -0.75 4.76 4.25 1d0xA1 ASN 439 HB2 -0.27 0.27 0.27 -0.04 2.88 3.12 1d0xA1 ASN 439 HB3 -0.18 -0.07 0.01 -0.04 2.79 2.51 1d0xA1 ASN 439 HD21 -0.17 -0.08 -0.03 -0.04 7.03 6.71 1d0xA1 ASN 439 HD22 -0.23 -0.04 0.01 -0.04 7.74 7.44 1d0xA1 VAL 440 H -0.21 0.36 -0.08 -0.55 8.24 7.76 1d0xA1 VAL 440 HA -0.14 0.02 0.52 -0.75 4.13 3.78 1d0xA1 VAL 440 HB -0.19 0.05 0.22 -0.04 2.12 2.16 1d0xA1 VAL 440 HG13 -0.12 0.01 -0.08 -0.04 0.97 0.74 1d0xA1 VAL 440 HG23 -0.25 0.01 0.08 -0.04 0.95 0.75 1d0xA1 LEU 441 H -0.13 0.50 0.04 -0.55 8.37 8.23 1d0xA1 LEU 441 HA -0.08 0.00 0.48 -0.75 4.35 4.00 1d0xA1 LEU 441 HB2 -0.10 0.06 0.04 -0.04 1.64 1.60 1d0xA1 LEU 441 HB3 -0.09 -0.16 -0.06 -0.04 1.64 1.29 1d0xA1 LEU 441 HG -0.10 0.16 0.02 -0.04 1.64 1.68 1d0xA1 LEU 441 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.64 1d0xA1 LEU 441 HD23 -0.07 -0.01 -0.23 -0.04 0.89 0.53 1d0xA1 CYS 442 H -0.10 0.61 0.04 -0.55 8.50 8.50 1d0xA1 CYS 442 HA -0.08 -0.09 0.75 -0.75 4.58 4.41 1d0xA1 CYS 442 HB2 -0.09 -0.01 0.25 -0.04 2.97 3.08 1d0xA1 CYS 442 HB3 -0.09 0.17 0.17 -0.04 2.97 3.18 1d0xA1 GLN 443 H -0.06 0.11 0.14 -0.55 8.47 8.11 1d0xA1 GLN 443 HA -0.04 0.23 1.03 -0.75 4.36 4.83 1d0xA1 GLU 444 H -0.03 0.24 0.11 -0.55 8.60 8.38 1d0xA1 GLU 444 HA -0.03 0.13 0.53 -0.75 4.29 4.17 1d0xA1 GLU 444 HB2 -0.02 0.00 0.03 -0.04 2.09 2.06 1d0xA1 GLU 444 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 1d0xA1 GLU 444 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 1d0xA1 GLU 444 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.34 1d0xA1 ARG 445 H -0.02 0.01 -0.39 -0.55 8.46 7.50 1d0xA1 ARG 445 HA -0.01 0.22 0.70 -0.75 4.34 4.50 1d0xA1 LYS 446 H -0.00 0.27 -0.27 -0.55 8.42 7.86 1d0xA1 LYS 446 HA 0.02 0.23 1.14 -0.75 4.32 4.96 1d0xA1 LYS 446 HB2 0.08 0.09 -0.04 -0.04 1.87 1.96 1d0xA1 LYS 446 HB3 0.02 -0.05 -0.12 -0.04 1.79 1.60 1d0xA1 LYS 446 HG2 0.01 0.15 -0.09 -0.04 1.46 1.49 1d0xA1 LYS 446 HG3 0.03 0.00 -0.04 -0.04 1.46 1.41 1d0xA1 LYS 446 HD2 0.22 0.06 -0.35 -0.04 1.69 1.57 1d0xA1 LYS 446 HD3 0.06 -0.06 -0.17 -0.04 1.68 1.48 1d0xA1 LYS 446 HE2 0.08 0.02 -0.14 -0.04 2.99 2.91 1d0xA1 LYS 446 HE3 0.22 -0.02 -0.20 -0.04 2.99 2.95 1d0xA1 ALA 447 H 0.02 0.28 0.25 -0.55 8.40 8.41 1d0xA1 ALA 447 HA -0.22 0.20 0.88 -0.75 4.34 4.45 1d0xA1 ALA 447 HB3 -0.16 -0.01 -0.05 -0.04 1.41 1.15 1d0xA1 TYR 448 H 0.14 0.43 0.24 -0.55 8.29 8.54 1d0xA1 TYR 448 HA 0.05 0.19 0.62 -0.75 4.56 4.67 1d0xA1 TYR 448 HB2 0.07 -0.03 -0.12 -0.04 3.06 2.94 1d0xA1 TYR 448 HB3 -0.04 0.04 -0.03 -0.04 2.98 2.90 1d0xA1 TYR 448 HD2 -0.03 -0.05 -0.23 -0.04 7.15 6.81 1d0xA1 TYR 448 HE2 -0.02 0.07 -0.07 -0.04 6.85 6.78 1d0xA1 PHE 449 H -0.14 0.29 0.20 -0.55 8.34 8.14 1d0xA1 PHE 449 HA 0.35 0.18 0.65 -0.75 4.62 5.05 1d0xA1 PHE 449 HB2 0.08 0.00 -0.13 -0.04 3.15 3.06 1d0xA1 PHE 449 HB3 0.09 -0.00 -0.16 -0.04 3.06 2.95 1d0xA1 PHE 449 HD2 0.09 0.00 -0.41 -0.04 7.28 6.92 1d0xA1 PHE 449 HE2 0.16 0.02 -0.15 -0.04 7.38 7.37 1d0xA1 PHE 449 HZ 0.13 0.07 -0.19 -0.04 7.32 7.30 1d0xA1 ILE 450 H 0.45 0.78 0.26 -0.55 8.25 9.20 1d0xA1 ILE 450 HA 0.12 0.20 0.93 -0.75 4.18 4.68 1d0xA1 ILE 450 HB 0.47 -0.04 0.12 -0.04 1.89 2.40 1d0xA1 ILE 450 HG12 0.04 0.05 -0.02 -0.04 1.49 1.52 1d0xA1 ILE 450 HG13 0.10 -0.02 -0.32 -0.04 1.21 0.93 1d0xA1 ILE 450 HG23 0.13 -0.01 -0.18 -0.04 0.93 0.83 1d0xA1 ILE 450 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.72 1d0xA1 GLY 451 H 0.31 0.68 0.36 -0.55 8.43 9.24 1d0xA1 GLY 451 HA2 -0.16 0.31 1.24 -0.51 4.01 4.90 1d0xA1 GLY 451 HA3 -0.11 -0.03 0.33 -0.51 4.01 3.69 1d0xA1 VAL 452 H -0.32 0.74 0.40 -0.55 8.24 8.50 1d0xA1 VAL 452 HA 0.06 0.28 1.08 -0.75 4.13 4.79 1d0xA1 VAL 452 HB -0.03 -0.06 0.16 -0.04 2.12 2.14 1d0xA1 VAL 452 HG13 0.05 -0.00 -0.05 -0.04 0.97 0.92 1d0xA1 VAL 452 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 1d0xA1 LEU 453 H 0.15 0.64 0.41 -0.55 8.37 9.03 1d0xA1 LEU 453 HA 0.31 0.30 1.19 -0.75 4.35 5.39 1d0xA1 LEU 453 HB2 0.33 0.01 0.01 -0.04 1.64 1.95 1d0xA1 LEU 453 HB3 0.14 -0.12 0.32 -0.04 1.64 1.95 1d0xA1 LEU 453 HG 0.05 -0.04 -0.32 -0.04 1.64 1.29 1d0xA1 LEU 453 HD13 0.11 0.06 -0.11 -0.04 0.93 0.95 1d0xA1 LEU 453 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1d0xA1 ASP 454 H 0.11 0.74 0.27 -0.55 8.40 8.98 1d0xA1 ASP 454 HA 0.04 0.34 0.96 -0.75 4.63 5.21 1d0xA1 ASP 454 HB2 0.03 0.01 -0.06 -0.04 2.71 2.65 1d0xA1 ASP 454 HB3 0.03 0.01 0.22 -0.04 2.70 2.92 1d0xA1 ILE 455 H 0.01 0.60 0.28 -0.55 8.25 8.59 1d0xA1 ILE 455 HA -0.01 0.13 0.97 -0.75 4.18 4.52 1d0xA1 ILE 455 HB -0.04 0.01 0.04 -0.04 1.89 1.85 1d0xA1 ILE 455 HG12 -0.03 -0.03 -0.19 -0.04 1.49 1.20 1d0xA1 ILE 455 HG13 -0.03 -0.01 -0.27 -0.04 1.21 0.87 1d0xA1 ILE 455 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1d0xA1 ILE 455 HD13 -0.12 0.05 -0.12 -0.04 0.88 0.64 1d0xA1 SER 456 H -0.02 0.06 0.14 -0.55 8.46 8.10 1d0xA1 SER 456 HA -0.01 0.16 0.46 -0.75 4.49 4.35 1d0xA1 SER 456 HB2 0.03 -0.07 0.10 -0.04 3.95 3.96 1d0xA1 SER 456 HB3 0.00 -0.06 0.13 -0.04 3.93 3.96 1d0xA1 GLY 457 H -0.02 0.17 0.13 -0.55 8.43 8.16 1d0xA1 GLY 457 HA2 -0.15 0.17 0.54 -0.51 4.01 4.07 1d0xA1 GLY 457 HA3 -0.04 -0.01 0.37 -0.51 4.01 3.82 1d0xA1 PHE 458 H 0.04 0.13 0.08 -0.55 8.34 8.04 1d0xA1 PHE 458 HA -0.11 0.06 0.34 -0.75 4.62 4.15 1d0xA1 PHE 458 HB2 -0.04 0.02 0.03 -0.04 3.15 3.12 1d0xA1 PHE 458 HB3 -0.11 0.02 -0.14 -0.04 3.06 2.79 1d0xA1 PHE 458 HD2 -0.11 0.04 0.05 -0.04 7.28 7.23 1d0xA1 PHE 458 HE2 -0.03 0.09 0.02 -0.04 7.38 7.42 1d0xA1 PHE 458 HZ 0.07 0.02 -0.17 -0.04 7.32 7.20 1d0xA1 GLU 459 H -0.07 0.19 0.07 -0.55 8.60 8.24 1d0xA1 GLU 459 HA -0.28 0.13 0.75 -0.75 4.29 4.13 1d0xA1 GLU 459 HB2 -0.30 -0.00 0.15 -0.04 2.09 1.90 1d0xA1 GLU 459 HB3 -1.06 -0.07 -0.01 -0.04 1.99 0.81 1d0xA1 GLU 459 HG2 -0.11 -0.02 -0.06 -0.04 2.34 2.11 1d0xA1 GLU 459 HG3 -0.11 0.19 -0.17 -0.04 2.34 2.20 1d0xA1 ILE 460 H -0.20 0.23 -0.07 -0.55 8.25 7.65 1d0xA1 ILE 460 HA -0.22 0.15 0.80 -0.75 4.18 4.15 1d0xA1 ILE 460 HB -0.06 -0.01 0.10 -0.04 1.89 1.88 1d0xA1 ILE 460 HG12 -0.12 0.08 -0.26 -0.04 1.49 1.14 1d0xA1 ILE 460 HG13 -0.08 -0.21 -0.71 -0.04 1.21 0.16 1d0xA1 ILE 460 HG23 -0.08 0.02 -0.01 -0.04 0.93 0.81 1d0xA1 ILE 460 HD13 -0.10 0.02 -0.22 -0.04 0.88 0.54 1d0xA1 PHE 461 H -0.15 0.10 -0.17 -0.55 8.34 7.57 1d0xA1 PHE 461 HA -0.01 0.19 0.78 -0.75 4.62 4.82 1d0xA1 PHE 461 HB2 0.00 0.14 -0.13 -0.04 3.15 3.12 1d0xA1 PHE 461 HB3 0.01 -0.12 0.13 -0.04 3.06 3.03 1d0xA1 PHE 461 HD2 0.02 0.10 -0.11 -0.04 7.28 7.25 1d0xA1 PHE 461 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1d0xA1 PHE 461 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 1d0xA1 LYS 462 H 0.12 0.11 0.13 -0.55 8.42 8.23 1d0xA1 LYS 462 HA 0.04 0.10 0.36 -0.75 4.32 4.06 1d0xA1 LYS 462 HB2 0.03 -0.08 0.16 -0.04 1.87 1.95 1d0xA1 LYS 462 HB3 0.03 0.02 -0.06 -0.04 1.79 1.74 1d0xA1 LYS 462 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 1d0xA1 LYS 462 HG3 0.01 0.02 0.04 -0.04 1.46 1.50 1d0xA1 LYS 462 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 1d0xA1 LYS 462 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1d0xA1 LYS 462 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1d0xA1 LYS 462 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1d0xA1 VAL 463 H 0.12 0.07 -0.11 -0.55 8.24 7.77 1d0xA1 VAL 463 HA 0.05 0.20 0.81 -0.75 4.13 4.44 1d0xA1 VAL 463 HB 0.10 -0.05 0.08 -0.04 2.12 2.21 1d0xA1 VAL 463 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.82 1d0xA1 VAL 463 HG23 0.04 -0.00 -0.15 -0.04 0.95 0.80 1d0xA1 ASN 464 H 0.04 0.30 0.18 -0.55 8.53 8.50 1d0xA1 ASN 464 HA 0.15 0.09 0.98 -0.75 4.76 5.24 1d0xA1 ASN 464 HB2 -0.28 0.21 0.08 -0.04 2.88 2.85 1d0xA1 ASN 464 HB3 -0.02 -0.05 0.04 -0.04 2.79 2.72 1d0xA1 ASN 464 HD21 -0.12 0.12 -0.05 -0.04 7.03 6.94 1d0xA1 ASN 464 HD22 -0.22 0.39 0.09 -0.04 7.74 7.97 1d0xA1 SER 465 H 0.24 0.03 0.17 -0.55 8.46 8.35 1d0xA1 SER 465 HA 0.68 0.40 0.95 -0.75 4.49 5.76 1d0xA1 SER 465 HB2 0.28 0.07 -0.13 -0.04 3.95 4.13 1d0xA1 SER 465 HB3 0.22 -0.08 0.09 -0.04 3.93 4.12 1d0xA1 PHE 466 H 0.11 0.25 0.15 -0.55 8.34 8.29 1d0xA1 PHE 466 HA -1.33 0.11 0.38 -0.75 4.62 3.04 1d0xA1 PHE 466 HB2 -2.17 0.05 0.12 -0.04 3.15 1.11 1d0xA1 PHE 466 HB3 -0.57 0.02 0.13 -0.04 3.06 2.59 1d0xA1 PHE 466 HD2 -0.99 0.01 -0.04 -0.04 7.28 6.22 1d0xA1 PHE 466 HE2 -0.25 0.05 -0.10 -0.04 7.38 7.05 1d0xA1 PHE 466 HZ -0.17 -0.03 -0.12 -0.04 7.32 6.96 1d0xA1 GLU 467 H -0.09 0.10 -0.13 -0.55 8.60 7.94 1d0xA1 GLU 467 HA -0.43 0.12 0.30 -0.75 4.29 3.53 1d0xA1 GLU 467 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 1d0xA1 GLU 467 HB3 -0.04 0.09 0.02 -0.04 1.99 2.01 1d0xA1 GLU 467 HG2 0.02 0.09 0.00 -0.04 2.34 2.42 1d0xA1 GLU 467 HG3 -0.09 0.05 -0.00 -0.04 2.34 2.26 1d0xA1 GLN 468 H 0.00 0.04 -0.29 -0.55 8.47 7.68 1d0xA1 GLN 468 HA -0.06 0.09 0.47 -0.75 4.36 4.10 1d0xA1 GLN 468 HB2 0.20 -0.00 0.12 -0.04 2.15 2.42 1d0xA1 GLN 468 HB3 0.05 0.14 -0.02 -0.04 2.02 2.15 1d0xA1 GLN 468 HG2 -0.08 0.03 0.06 -0.04 2.40 2.36 1d0xA1 GLN 468 HG3 -0.27 0.04 0.02 -0.04 2.39 2.14 1d0xA1 GLN 468 HE21 0.21 0.02 -0.04 -0.04 6.97 7.12 1d0xA1 GLN 468 HE22 0.21 0.07 -0.06 -0.04 7.69 7.87 1d0xA1 LEU 469 H -0.10 0.39 -0.15 -0.55 8.37 7.96 1d0xA1 LEU 469 HA -0.05 0.06 0.47 -0.75 4.35 4.08 1d0xA1 LEU 469 HB2 -0.57 0.01 0.02 -0.04 1.64 1.06 1d0xA1 LEU 469 HB3 -0.52 0.10 0.12 -0.04 1.64 1.30 1d0xA1 LEU 469 HG -0.20 -0.00 -0.27 -0.04 1.64 1.13 1d0xA1 LEU 469 HD13 -0.17 -0.00 -0.02 -0.04 0.93 0.70 1d0xA1 LEU 469 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.86 1d0xA1 CYS 470 H -0.61 0.50 -0.13 -0.55 8.50 7.72 1d0xA1 CYS 470 HA -0.46 0.04 0.38 -0.75 4.58 3.78 1d0xA1 CYS 470 HB2 -0.71 0.12 0.18 -0.04 2.97 2.52 1d0xA1 CYS 470 HB3 -1.65 0.00 -0.03 -0.04 2.97 1.25 1d0xA1 ILE 471 H -0.21 0.51 -0.03 -0.55 8.25 7.97 1d0xA1 ILE 471 HA -0.02 0.03 0.45 -0.75 4.18 3.88 1d0xA1 ILE 471 HB -0.06 0.01 0.11 -0.04 1.89 1.92 1d0xA1 ILE 471 HG12 -0.05 -0.06 -0.03 -0.04 1.49 1.31 1d0xA1 ILE 471 HG13 -0.13 0.08 -0.14 -0.04 1.21 0.99 1d0xA1 ILE 471 HG23 -0.10 -0.02 0.02 -0.04 0.93 0.78 1d0xA1 ILE 471 HD13 -0.06 0.02 0.04 -0.04 0.88 0.84 1d0xA1 ASN 472 H -0.06 0.51 -0.40 -0.55 8.53 8.03 1d0xA1 ASN 472 HA -0.22 -0.01 0.47 -0.75 4.76 4.25 1d0xA1 ASN 472 HB2 0.03 0.14 0.20 -0.04 2.88 3.21 1d0xA1 ASN 472 HB3 -0.45 -0.06 0.02 -0.04 2.79 2.25 1d0xA1 ASN 472 HD21 -0.10 0.32 0.08 -0.04 7.03 7.29 1d0xA1 ASN 472 HD22 0.12 -0.05 -0.06 -0.04 7.74 7.71 1d0xA1 TYR 473 H 0.13 0.53 -0.16 -0.55 8.29 8.24 1d0xA1 TYR 473 HA 0.12 -0.00 0.46 -0.75 4.56 4.38 1d0xA1 TYR 473 HB2 0.02 0.02 0.12 -0.04 3.06 3.17 1d0xA1 TYR 473 HB3 -0.01 0.19 0.26 -0.04 2.98 3.38 1d0xA1 TYR 473 HD2 0.10 -0.03 0.02 -0.04 7.15 7.19 1d0xA1 TYR 473 HE2 0.10 -0.00 -0.04 -0.04 6.85 6.86 1d0xA1 THR 474 H -0.01 0.61 -0.08 -0.55 8.28 8.25 1d0xA1 THR 474 HA -0.34 0.02 0.30 -0.75 4.39 3.62 1d0xA1 THR 474 HB -0.12 0.16 0.14 -0.04 4.32 4.45 1d0xA1 THR 474 HG23 -0.24 -0.01 -0.15 -0.04 1.22 0.78 1d0xA1 ASN 475 H -0.26 0.47 -0.31 -0.55 8.53 7.88 1d0xA1 ASN 475 HA -0.32 -0.00 0.38 -0.75 4.76 4.06 1d0xA1 ASN 475 HB2 -1.04 0.07 0.11 -0.04 2.88 1.97 1d0xA1 ASN 475 HB3 -2.02 -0.07 0.02 -0.04 2.79 0.68 1d0xA1 ASN 475 HD21 -0.23 0.37 0.03 -0.04 7.03 7.17 1d0xA1 ASN 475 HD22 -0.33 0.35 -0.06 -0.04 7.74 7.66 1d0xA1 GLU 476 H 0.02 0.57 -0.19 -0.55 8.60 8.45 1d0xA1 GLU 476 HA 0.31 -0.05 0.46 -0.75 4.29 4.25 1d0xA1 GLU 476 HB2 0.21 0.22 0.19 -0.04 2.09 2.67 1d0xA1 GLU 476 HB3 0.21 -0.05 -0.04 -0.04 1.99 2.06 1d0xA1 GLU 476 HG2 0.50 0.26 0.09 -0.04 2.34 3.15 1d0xA1 GLU 476 HG3 0.39 -0.02 -0.04 -0.04 2.34 2.64 1d0xA1 LYS 477 H -0.06 0.54 -0.10 -0.55 8.42 8.25 1d0xA1 LYS 477 HA 0.01 0.01 0.50 -0.75 4.32 4.08 1d0xA1 LYS 477 HB2 -0.21 0.10 0.15 -0.04 1.87 1.88 1d0xA1 LYS 477 HB3 -0.12 -0.01 -0.01 -0.04 1.79 1.62 1d0xA1 LYS 477 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 1d0xA1 LYS 477 HG3 -0.11 0.02 0.01 -0.04 1.46 1.34 1d0xA1 LYS 477 HD2 -0.30 -0.01 -0.08 -0.04 1.69 1.26 1d0xA1 LYS 477 HD3 -0.10 0.03 -0.06 -0.04 1.68 1.51 1d0xA1 LYS 477 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.95 1d0xA1 LYS 477 HE3 0.16 -0.03 -0.05 -0.04 2.99 3.03 1d0xA1 LEU 478 H -0.10 0.63 -0.05 -0.55 8.37 8.31 1d0xA1 LEU 478 HA 0.08 0.05 0.37 -0.75 4.35 4.09 1d0xA1 LEU 478 HB2 -0.05 0.03 0.06 -0.04 1.64 1.64 1d0xA1 LEU 478 HB3 0.11 -0.03 0.00 -0.04 1.64 1.69 1d0xA1 LEU 478 HG -0.15 0.17 -0.03 -0.04 1.64 1.59 1d0xA1 LEU 478 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 1d0xA1 LEU 478 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.57 1d0xA1 GLN 479 H -0.02 0.66 -0.15 -0.55 8.47 8.42 1d0xA1 GLN 479 HA 0.01 0.04 0.45 -0.75 4.36 4.10 1d0xA1 GLN 479 HB2 -0.12 0.02 0.10 -0.04 2.15 2.11 1d0xA1 GLN 479 HB3 -0.09 0.05 0.15 -0.04 2.02 2.10 1d0xA1 GLN 479 HG2 -1.82 -0.03 -0.03 -0.04 2.40 0.48 1d0xA1 GLN 479 HG3 -0.44 -0.03 -0.14 -0.04 2.39 1.74 1d0xA1 GLN 479 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 1d0xA1 GLN 479 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1d0xA1 GLN 480 H 0.01 0.46 -0.28 -0.55 8.47 8.12 1d0xA1 GLN 480 HA -0.14 -0.01 0.48 -0.75 4.36 3.93 1d0xA1 GLN 480 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.19 1d0xA1 GLN 480 HB3 -0.00 0.16 0.20 -0.04 2.02 2.33 1d0xA1 GLN 480 HG2 -0.34 0.04 -0.21 -0.04 2.40 1.85 1d0xA1 GLN 480 HG3 -0.30 -0.07 0.04 -0.04 2.39 2.02 1d0xA1 GLN 480 HE21 0.09 -0.01 -0.07 -0.04 6.97 6.95 1d0xA1 GLN 480 HE22 0.08 -0.05 -0.03 -0.04 7.69 7.64 1d0xA1 PHE 481 H 0.18 0.63 -0.12 -0.55 8.34 8.48 1d0xA1 PHE 481 HA 0.02 0.00 0.41 -0.75 4.62 4.30 1d0xA1 PHE 481 HB2 0.02 0.05 0.11 -0.04 3.15 3.29 1d0xA1 PHE 481 HB3 0.09 0.14 0.22 -0.04 3.06 3.47 1d0xA1 PHE 481 HD2 0.20 -0.02 -0.05 -0.04 7.28 7.38 1d0xA1 PHE 481 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 1d0xA1 PHE 481 HZ -0.03 0.21 -0.17 -0.04 7.32 7.29 1d0xA1 PHE 482 H 0.24 0.67 -0.15 -0.55 8.34 8.55 1d0xA1 PHE 482 HA -0.37 0.03 0.36 -0.75 4.62 3.88 1d0xA1 PHE 482 HB2 -0.43 0.00 0.07 -0.04 3.15 2.76 1d0xA1 PHE 482 HB3 -0.17 0.09 0.16 -0.04 3.06 3.10 1d0xA1 PHE 482 HD2 -1.35 0.03 -0.11 -0.04 7.28 5.80 1d0xA1 PHE 482 HE2 -0.56 -0.00 -0.07 -0.04 7.38 6.71 1d0xA1 PHE 482 HZ -0.65 -0.05 -0.01 -0.04 7.32 6.57 1d0xA1 ASN 483 H -0.01 0.56 -0.17 -0.55 8.53 8.36 1d0xA1 ASN 483 HA -0.05 -0.02 0.32 -0.75 4.76 4.25 1d0xA1 ASN 483 HB2 -0.11 0.07 0.23 -0.04 2.88 3.03 1d0xA1 ASN 483 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 1d0xA1 ASN 483 HD21 0.25 -0.05 -0.02 -0.04 7.03 7.17 1d0xA1 ASN 483 HD22 0.18 -0.02 0.03 -0.04 7.74 7.90 1d0xA1 HIS 484 H -0.18 0.59 -0.19 -0.55 8.41 8.08 1d0xA1 HIS 484 HA -0.08 -0.01 0.48 -0.75 4.63 4.26 1d0xA1 HIS 484 HB2 -0.06 0.13 0.17 -0.04 3.26 3.47 1d0xA1 HIS 484 HB3 -0.03 -0.03 0.05 -0.04 3.20 3.15 1d0xA1 HIS 484 HD2 0.04 0.00 -0.04 -0.04 6.97 6.93 1d0xA1 HIS 484 HE1 -0.08 -0.05 -0.00 -0.04 7.75 7.58 1d0xA1 HIS 485 H -0.13 0.59 -0.06 -0.55 8.41 8.26 1d0xA1 HIS 485 HA -0.14 0.01 0.48 -0.75 4.63 4.23 1d0xA1 HIS 485 HB2 -0.44 0.07 0.14 -0.04 3.26 2.99 1d0xA1 HIS 485 HB3 -0.47 0.09 0.18 -0.04 3.20 2.95 1d0xA1 HIS 485 HD2 -0.10 -0.05 -0.09 -0.04 6.97 6.69 1d0xA1 HIS 485 HE1 -0.08 0.02 0.08 -0.04 7.75 7.73 1d0xA1 MET 486 H -0.49 0.74 -0.08 -0.55 8.47 8.09 1d0xA1 MET 486 HA -0.39 -0.03 0.40 -0.75 4.52 3.75 1d0xA1 MET 486 HB2 -1.07 0.02 0.09 -0.04 2.15 1.15 1d0xA1 MET 486 HB3 -0.27 0.11 0.09 -0.04 2.03 1.92 1d0xA1 MET 486 HG2 -0.11 -0.02 -0.05 -0.04 2.63 2.41 1d0xA1 MET 486 HG3 -0.16 -0.07 0.05 -0.04 2.56 2.34 1d0xA1 MET 486 HE3 0.08 0.01 0.00 -0.04 2.10 2.15 1d0xA1 PHE 487 H 0.02 0.40 -0.33 -0.55 8.34 7.87 1d0xA1 PHE 487 HA -0.10 -0.01 0.42 -0.75 4.62 4.17 1d0xA1 PHE 487 HB2 -0.03 0.07 0.20 -0.04 3.15 3.35 1d0xA1 PHE 487 HB3 -0.07 0.31 0.27 -0.04 3.06 3.54 1d0xA1 PHE 487 HD2 -0.06 0.02 0.04 -0.04 7.28 7.23 1d0xA1 PHE 487 HE2 -0.05 -0.02 0.01 -0.04 7.38 7.28 1d0xA1 PHE 487 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.20 1d0xA1 LYS 488 H 0.01 0.52 0.01 -0.55 8.42 8.41 1d0xA1 LYS 488 HA -0.19 -0.01 0.39 -0.75 4.32 3.75 1d0xA1 LYS 488 HB2 -0.20 0.09 0.27 -0.04 1.87 1.99 1d0xA1 LYS 488 HB3 -0.11 -0.03 0.06 -0.04 1.79 1.67 1d0xA1 LYS 488 HG2 0.04 -0.06 0.08 -0.04 1.46 1.47 1d0xA1 LYS 488 HG3 0.09 0.14 0.13 -0.04 1.46 1.78 1d0xA1 LYS 488 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1d0xA1 LYS 488 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1d0xA1 LYS 488 HE2 0.04 -0.00 -0.12 -0.04 2.99 2.87 1d0xA1 LYS 488 HE3 0.05 0.02 0.02 -0.04 2.99 3.03 1d0xA1 LEU 489 H -0.35 0.63 0.03 -0.55 8.37 8.14 1d0xA1 LEU 489 HA -0.17 -0.02 0.29 -0.75 4.35 3.70 1d0xA1 LEU 489 HB2 -0.30 0.09 0.16 -0.04 1.64 1.55 1d0xA1 LEU 489 HB3 -0.16 -0.06 0.03 -0.04 1.64 1.41 1d0xA1 LEU 489 HG -0.86 0.15 0.14 -0.04 1.64 1.02 1d0xA1 LEU 489 HD13 -0.09 -0.01 0.00 -0.04 0.93 0.79 1d0xA1 LEU 489 HD23 -0.14 -0.01 0.04 -0.04 0.89 0.73 1d0xA1 GLU 490 H -0.19 0.65 -0.20 -0.55 8.60 8.32 1d0xA1 GLU 490 HA -0.02 -0.02 0.47 -0.75 4.29 3.96 1d0xA1 GLU 490 HB2 -0.17 0.15 0.17 -0.04 2.09 2.20 1d0xA1 GLU 490 HB3 -0.16 -0.07 0.04 -0.04 1.99 1.76 1d0xA1 GLU 490 HG2 -0.08 -0.04 0.05 -0.04 2.34 2.24 1d0xA1 GLU 490 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.22 1d0xA1 GLN 491 H -0.29 0.65 -0.02 -0.55 8.47 8.27 1d0xA1 GLN 491 HA -0.23 0.00 0.40 -0.75 4.36 3.78 1d0xA1 GLN 491 HB2 -0.30 0.24 0.30 -0.04 2.15 2.34 1d0xA1 GLN 491 HB3 -0.18 -0.09 -0.05 -0.04 2.02 1.66 1d0xA1 GLN 491 HG2 -0.32 -0.05 0.06 -0.04 2.40 2.06 1d0xA1 GLN 491 HG3 -0.74 0.05 0.07 -0.04 2.39 1.73 1d0xA1 GLN 491 HE21 -0.06 -0.04 -0.01 -0.04 6.97 6.82 1d0xA1 GLN 491 HE22 -0.47 -0.02 -0.00 -0.04 7.69 7.16 1d0xA1 GLU 492 H -0.12 0.70 -0.07 -0.55 8.60 8.56 1d0xA1 GLU 492 HA -0.04 -0.03 0.36 -0.75 4.29 3.82 1d0xA1 GLU 492 HB2 -0.07 0.19 0.17 -0.04 2.09 2.35 1d0xA1 GLU 492 HB3 -0.03 -0.05 -0.14 -0.04 1.99 1.74 1d0xA1 GLU 492 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.23 1d0xA1 GLU 492 HG3 -0.08 0.05 -0.02 -0.04 2.34 2.25 1d0xA1 GLU 493 H 0.02 0.60 -0.17 -0.55 8.60 8.51 1d0xA1 GLU 493 HA 0.06 -0.03 0.38 -0.75 4.29 3.95 1d0xA1 TYR 494 H 0.36 0.52 -0.11 -0.55 8.29 8.51 1d0xA1 TYR 494 HA -0.06 -0.04 0.37 -0.75 4.56 4.08 1d0xA1 TYR 494 HB2 -0.04 0.18 0.22 -0.04 3.06 3.37 1d0xA1 TYR 494 HB3 -0.07 0.14 0.02 -0.04 2.98 3.03 1d0xA1 TYR 494 HD2 0.04 -0.03 -0.18 -0.04 7.15 6.93 1d0xA1 TYR 494 HE2 0.20 -0.01 -0.07 -0.04 6.85 6.93 1d0xA1 LEU 495 H 0.06 0.62 -0.14 -0.55 8.37 8.36 1d0xA1 LEU 495 HA -0.01 -0.03 0.50 -0.75 4.35 4.05 1d0xA1 LEU 495 HB2 -0.01 0.15 0.20 -0.04 1.64 1.94 1d0xA1 LEU 495 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.58 1d0xA1 LEU 495 HG -0.01 -0.06 0.10 -0.04 1.64 1.63 1d0xA1 LEU 495 HD13 -0.03 0.00 0.01 -0.04 0.93 0.88 1d0xA1 LEU 495 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1d0xA1 LYS 496 H 0.00 0.69 0.02 -0.55 8.42 8.58 1d0xA1 LYS 496 HA -0.01 -0.01 0.36 -0.75 4.32 3.90 1d0xA1 LYS 496 HB2 0.01 0.15 0.12 -0.04 1.87 2.11 1d0xA1 LYS 496 HB3 0.00 -0.09 0.04 -0.04 1.79 1.70 1d0xA1 LYS 496 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.41 1d0xA1 LYS 496 HG3 -0.00 0.16 0.00 -0.04 1.46 1.59 1d0xA1 LYS 496 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1d0xA1 LYS 496 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 1d0xA1 LYS 496 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 1d0xA1 LYS 496 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1d0xA1 GLU 497 H -0.07 0.33 -0.48 -0.55 8.60 7.83 1d0xA1 GLU 497 HA -0.06 0.09 1.00 -0.75 4.29 4.57 1d0xA1 GLU 497 HB2 -0.30 0.15 -0.00 -0.04 2.09 1.90 1d0xA1 GLU 497 HB3 -0.21 -0.22 0.16 -0.04 1.99 1.68 1d0xA1 GLU 497 HG2 0.01 0.03 -0.33 -0.04 2.34 2.01 1d0xA1 GLU 497 HG3 0.11 0.07 -0.09 -0.04 2.34 2.40 1d0xA1 LYS 498 H -0.10 0.33 -0.09 -0.55 8.42 8.01 1d0xA1 LYS 498 HA -0.09 0.03 0.44 -0.75 4.32 3.96 1d0xA1 LYS 498 HB2 -0.06 -0.00 0.08 -0.04 1.87 1.84 1d0xA1 LYS 498 HB3 -0.08 0.04 -0.05 -0.04 1.79 1.67 1d0xA1 LYS 498 HG2 -0.10 0.01 0.11 -0.04 1.46 1.43 1d0xA1 LYS 498 HG3 -0.06 -0.06 0.03 -0.04 1.46 1.33 1d0xA1 LYS 498 HD2 -0.04 -0.07 0.05 -0.04 1.69 1.58 1d0xA1 LYS 498 HD3 -0.05 0.02 0.10 -0.04 1.68 1.70 1d0xA1 LYS 498 HE2 -0.06 0.16 0.16 -0.04 2.99 3.21 1d0xA1 LYS 498 HE3 -0.08 -0.04 0.12 -0.04 2.99 2.95 1d0xA1 ILE 499 H -0.13 0.48 0.19 -0.55 8.25 8.24 1d0xA1 ILE 499 HA -0.22 0.10 0.67 -0.75 4.18 3.98 1d0xA1 ILE 499 HB -0.74 -0.01 -0.05 -0.04 1.89 1.05 1d0xA1 ILE 499 HG12 -0.65 -0.01 -0.13 -0.04 1.49 0.66 1d0xA1 ILE 499 HG13 -0.50 0.19 -1.15 -0.04 1.21 -0.30 1d0xA1 ILE 499 HG23 -0.57 -0.00 -0.07 -0.04 0.93 0.24 1d0xA1 ILE 499 HD13 -1.77 -0.02 -0.19 -0.04 0.88 -1.14 1d0xA1 ASN 500 H -0.04 0.17 0.02 -0.55 8.53 8.14 1d0xA1 ASN 500 HA 0.04 0.04 0.14 -0.75 4.76 4.23 1d0xA1 ASP 509 HA 0.05 -0.03 0.18 -0.75 4.63 4.08 1d0xA1 ASP 509 HB2 0.06 0.05 0.04 -0.04 2.71 2.82 1d0xA1 ASP 509 HB3 0.08 0.01 -0.11 -0.04 2.70 2.64 1d0xA1 SER 510 H 0.09 0.33 0.12 -0.55 8.46 8.45 1d0xA1 SER 510 HA 0.13 0.08 0.38 -0.75 4.49 4.33 1d0xA1 SER 510 HB2 0.06 0.03 0.09 -0.04 3.95 4.08 1d0xA1 SER 510 HB3 0.09 0.00 -0.10 -0.04 3.93 3.88 1d0xA1 GLN 511 H 0.07 0.19 -0.17 -0.55 8.47 8.01 1d0xA1 GLN 511 HA 0.08 0.10 0.45 -0.75 4.36 4.24 1d0xA1 GLN 511 HB2 0.07 0.06 0.07 -0.04 2.15 2.30 1d0xA1 GLN 511 HB3 0.06 0.02 -0.02 -0.04 2.02 2.04 1d0xA1 GLN 511 HG2 0.06 0.06 -0.04 -0.04 2.40 2.43 1d0xA1 GLN 511 HG3 0.06 -0.05 -0.11 -0.04 2.39 2.25 1d0xA1 GLN 511 HE21 0.09 0.04 -0.05 -0.04 6.97 7.01 1d0xA1 GLN 511 HE22 0.07 -0.05 -0.03 -0.04 7.69 7.64 1d0xA1 ALA 512 H 0.06 0.17 -0.32 -0.55 8.40 7.76 1d0xA1 ALA 512 HA 0.04 0.06 0.34 -0.75 4.34 4.02 1d0xA1 ALA 512 HB3 0.04 0.05 0.04 -0.04 1.41 1.49 1d0xA1 THR 513 H 0.06 0.36 -0.19 -0.55 8.28 7.97 1d0xA1 THR 513 HA 0.00 0.03 0.41 -0.75 4.39 4.07 1d0xA1 THR 513 HB 0.13 0.03 0.10 -0.04 4.32 4.54 1d0xA1 THR 513 HG23 0.03 -0.05 -0.11 -0.04 1.22 1.05 1d0xA1 ILE 514 H 0.10 0.69 -0.13 -0.55 8.25 8.36 1d0xA1 ILE 514 HA 0.18 -0.03 0.50 -0.75 4.18 4.09 1d0xA1 ILE 514 HB 0.11 0.09 0.17 -0.04 1.89 2.22 1d0xA1 ILE 514 HG12 0.22 -0.07 -0.02 -0.04 1.49 1.59 1d0xA1 ILE 514 HG13 0.16 0.08 0.06 -0.04 1.21 1.47 1d0xA1 ILE 514 HG23 0.20 -0.02 -0.16 -0.04 0.93 0.91 1d0xA1 ILE 514 HD13 0.10 -0.01 -0.20 -0.04 0.88 0.72 1d0xA1 ASP 515 H 0.05 0.82 -0.09 -0.55 8.40 8.63 1d0xA1 ASP 515 HA 0.04 -0.02 0.41 -0.75 4.63 4.31 1d0xA1 ASP 515 HB2 0.03 0.09 0.07 -0.04 2.71 2.85 1d0xA1 ASP 515 HB3 0.03 -0.02 -0.10 -0.04 2.70 2.58 1d0xA1 LEU 516 H -0.02 0.59 -0.21 -0.55 8.37 8.18 1d0xA1 LEU 516 HA -0.18 0.06 0.41 -0.75 4.35 3.89 1d0xA1 LEU 516 HB2 -0.11 0.01 0.09 -0.04 1.64 1.59 1d0xA1 LEU 516 HB3 -0.07 0.15 0.15 -0.04 1.64 1.82 1d0xA1 LEU 516 HG -0.23 -0.07 -0.27 -0.04 1.64 1.04 1d0xA1 LEU 516 HD13 -0.94 -0.01 0.00 -0.04 0.93 -0.06 1d0xA1 LEU 516 HD23 -0.00 -0.03 -0.14 -0.04 0.89 0.68 1d0xA1 ILE 517 H -0.06 0.46 -0.39 -0.55 8.25 7.72 1d0xA1 ILE 517 HA -0.10 -0.05 0.70 -0.75 4.18 3.98 1d0xA1 ILE 517 HB -0.19 0.16 0.21 -0.04 1.89 2.03 1d0xA1 ILE 517 HG12 -0.01 -0.10 -0.02 -0.04 1.49 1.32 1d0xA1 ILE 517 HG13 -0.02 0.14 0.03 -0.04 1.21 1.32 1d0xA1 ILE 517 HG23 -0.54 -0.03 -0.13 -0.04 0.93 0.19 1d0xA1 ILE 517 HD13 0.22 -0.02 -0.05 -0.04 0.88 0.99 1d0xA1 ASP 518 H -0.10 0.70 0.14 -0.55 8.40 8.59 1d0xA1 ASP 518 HA -0.10 0.10 0.95 -0.75 4.63 4.82 1d0xA1 ASP 518 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 1d0xA1 ASP 518 HB3 -0.44 -0.07 -0.03 -0.04 2.70 2.11 1d0xA1 GLY 519 H -0.01 0.57 -0.13 -0.55 8.43 8.31 1d0xA1 GLY 519 HA2 0.03 -0.06 0.39 -0.51 4.01 3.87 1d0xA1 GLY 519 HA3 0.03 0.20 0.24 -0.51 4.01 3.97 1d0xA1 ARG 520 H 0.04 0.05 0.12 -0.55 8.46 8.12 1d0xA1 ARG 520 HA 0.03 0.13 0.91 -0.75 4.34 4.66 1d0xA1 ARG 520 HB2 0.03 0.01 0.06 -0.04 1.90 1.96 1d0xA1 ARG 520 HB3 0.03 0.02 0.01 -0.04 1.80 1.81 1d0xA1 ARG 520 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 1d0xA1 ARG 520 HG3 0.03 0.02 -0.05 -0.04 1.67 1.63 1d0xA1 ARG 520 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1d0xA1 ARG 520 HD3 0.03 0.01 -0.02 -0.04 3.22 3.19 1d0xA1 GLN 521 H 0.04 0.11 -0.05 -0.55 8.47 8.03 1d0xA1 GLN 521 HA 0.04 0.07 0.59 -0.75 4.36 4.31 1d0xA1 GLN 521 HB2 0.03 -0.08 -0.10 -0.04 2.15 1.96 1d0xA1 GLN 521 HB3 0.03 0.02 -0.03 -0.04 2.02 1.99 1d0xA1 GLN 521 HG2 0.03 0.04 -0.23 -0.04 2.40 2.20 1d0xA1 GLN 521 HG3 0.02 -0.04 -0.06 -0.04 2.39 2.27 1d0xA1 GLN 521 HE21 0.03 -0.03 0.02 -0.04 6.97 6.95 1d0xA1 GLN 521 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.65 1d0xA1 PRO 522 HA 0.06 0.09 0.28 -0.51 4.44 4.36 1d0xA1 PRO 522 HB2 0.13 0.16 -0.13 -0.04 2.28 2.40 1d0xA1 PRO 522 HB3 0.07 0.01 0.06 -0.04 2.02 2.13 1d0xA1 PRO 522 HG2 0.09 0.00 -0.07 -0.04 2.03 2.01 1d0xA1 PRO 522 HG3 0.07 0.03 0.04 -0.04 2.03 2.12 1d0xA1 PRO 522 HD2 0.05 0.08 0.27 -0.04 3.68 4.04 1d0xA1 PRO 522 HD3 0.04 0.08 0.23 -0.04 3.65 3.96 1d0xA1 PRO 523 HA 0.05 0.13 -0.02 -0.51 4.44 4.09 1d0xA1 PRO 523 HB2 -0.05 0.00 -0.13 -0.04 2.28 2.06 1d0xA1 PRO 523 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 1d0xA1 PRO 523 HG2 -0.12 0.01 0.01 -0.04 2.03 1.89 1d0xA1 PRO 523 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 1d0xA1 PRO 523 HD2 0.11 0.10 0.12 -0.04 3.68 3.97 1d0xA1 PRO 523 HD3 0.06 0.09 0.16 -0.04 3.65 3.92 1d0xA1 GLY 524 H 0.04 0.44 0.08 -0.55 8.43 8.45 1d0xA1 GLY 524 HA2 0.15 0.19 0.72 -0.51 4.01 4.56 1d0xA1 GLY 524 HA3 0.00 0.06 0.17 -0.51 4.01 3.73 1d0xA1 ILE 525 H -0.09 0.83 0.41 -0.55 8.25 8.85 1d0xA1 ILE 525 HA 0.11 0.02 0.43 -0.75 4.18 3.98 1d0xA1 ILE 525 HB 0.02 0.01 0.21 -0.04 1.89 2.09 1d0xA1 ILE 525 HG12 -0.07 -0.05 -0.00 -0.04 1.49 1.32 1d0xA1 ILE 525 HG13 -0.27 0.23 0.12 -0.04 1.21 1.24 1d0xA1 ILE 525 HG23 0.21 -0.03 -0.15 -0.04 0.93 0.92 1d0xA1 ILE 525 HD13 0.14 -0.02 -0.11 -0.04 0.88 0.85 1d0xA1 LEU 526 H -0.01 0.69 0.11 -0.55 8.37 8.61 1d0xA1 LEU 526 HA 0.09 -0.01 0.46 -0.75 4.35 4.14 1d0xA1 LEU 526 HB2 -0.01 0.13 0.01 -0.04 1.64 1.72 1d0xA1 LEU 526 HB3 0.05 -0.10 -0.05 -0.04 1.64 1.50 1d0xA1 LEU 526 HG -0.11 0.10 0.01 -0.04 1.64 1.60 1d0xA1 LEU 526 HD13 -0.15 0.01 -0.09 -0.04 0.93 0.66 1d0xA1 LEU 526 HD23 0.11 -0.04 -0.06 -0.04 0.89 0.86 1d0xA1 ALA 527 H 0.02 0.22 -0.40 -0.55 8.40 7.69 1d0xA1 ALA 527 HA 0.02 0.03 0.48 -0.75 4.34 4.12 1d0xA1 ALA 527 HB3 0.02 0.08 0.09 -0.04 1.41 1.56 1d0xA1 LEU 528 H -0.01 0.56 -0.17 -0.55 8.37 8.21 1d0xA1 LEU 528 HA -0.07 0.05 0.45 -0.75 4.35 4.02 1d0xA1 LEU 528 HB2 -0.07 0.05 0.04 -0.04 1.64 1.61 1d0xA1 LEU 528 HB3 -0.18 -0.08 -0.06 -0.04 1.64 1.29 1d0xA1 LEU 528 HG -0.19 0.08 -0.14 -0.04 1.64 1.36 1d0xA1 LEU 528 HD13 -0.59 0.01 -0.19 -0.04 0.93 0.12 1d0xA1 LEU 528 HD23 -0.45 -0.01 -0.05 -0.04 0.89 0.33 1d0xA1 LEU 529 H 0.04 0.55 -0.22 -0.55 8.37 8.19 1d0xA1 LEU 529 HA 0.05 -0.04 0.40 -0.75 4.35 4.01 1d0xA1 LEU 529 HB2 0.18 -0.01 0.06 -0.04 1.64 1.83 1d0xA1 LEU 529 HB3 0.08 0.10 0.20 -0.04 1.64 1.98 1d0xA1 LEU 529 HG -0.01 0.03 -0.26 -0.04 1.64 1.36 1d0xA1 LEU 529 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.86 1d0xA1 LEU 529 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.68 1d0xA1 ASP 530 H 0.03 0.72 -0.11 -0.55 8.40 8.49 1d0xA1 ASP 530 HA 0.02 -0.05 0.35 -0.75 4.63 4.20 1d0xA1 ASP 530 HB2 0.03 0.16 0.19 -0.04 2.71 3.05 1d0xA1 ASP 530 HB3 0.03 0.00 -0.03 -0.04 2.70 2.66 1d0xA1 GLU 531 H 0.03 0.49 -0.36 -0.55 8.60 8.21 1d0xA1 GLU 531 HA 0.09 0.03 0.42 -0.75 4.29 4.08 1d0xA1 GLU 531 HB2 0.04 0.06 0.11 -0.04 2.09 2.26 1d0xA1 GLU 531 HB3 0.02 0.08 0.18 -0.04 1.99 2.23 1d0xA1 GLU 531 HG2 0.15 -0.03 -0.20 -0.04 2.34 2.22 1d0xA1 GLU 531 HG3 0.14 -0.02 0.03 -0.04 2.34 2.45 1d0xA1 GLN 532 H 0.06 0.61 -0.06 -0.55 8.47 8.53 1d0xA1 GLN 532 HA 0.19 -0.01 0.47 -0.75 4.36 4.25 1d0xA1 GLN 532 HB2 0.05 0.12 0.11 -0.04 2.15 2.38 1d0xA1 GLN 532 HB3 0.05 -0.14 0.01 -0.04 2.02 1.90 1d0xA1 GLN 532 HG2 -0.00 0.08 0.07 -0.04 2.40 2.51 1d0xA1 GLN 532 HG3 -0.02 -0.06 -0.01 -0.04 2.39 2.26 1d0xA1 GLN 532 HE21 -0.11 -0.04 -0.04 -0.04 6.97 6.73 1d0xA1 GLN 532 HE22 -0.07 0.06 -0.04 -0.04 7.69 7.59 1d0xA1 SER 533 H 0.07 0.40 -0.51 -0.55 8.46 7.87 1d0xA1 SER 533 HA 0.05 -0.04 0.26 -0.75 4.49 4.01 1d0xA1 SER 533 HB2 0.02 0.08 0.10 -0.04 3.95 4.10 1d0xA1 SER 533 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 1d0xA1 VAL 534 H 0.06 0.42 -0.58 -0.55 8.24 7.60 1d0xA1 VAL 534 HA -0.14 0.09 0.53 -0.75 4.13 3.87 1d0xA1 VAL 534 HB -0.43 0.12 0.11 -0.04 2.12 1.88 1d0xA1 VAL 534 HG13 -0.59 -0.03 -0.03 -0.04 0.97 0.28 1d0xA1 VAL 534 HG23 -0.08 0.02 0.03 -0.04 0.95 0.88 1d0xA1 PHE 535 H 0.22 0.43 -0.18 -0.55 8.34 8.26 1d0xA1 PHE 535 HA 0.00 0.17 0.92 -0.75 4.62 4.97 1d0xA1 PHE 535 HB2 -0.00 0.05 0.22 -0.04 3.15 3.38 1d0xA1 PHE 535 HB3 0.00 -0.13 0.04 -0.04 3.06 2.93 1d0xA1 PHE 535 HD2 -0.00 0.06 0.08 -0.04 7.28 7.38 1d0xA1 PHE 535 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 1d0xA1 PHE 535 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 1d0xA1 PRO 536 HA 0.04 0.11 0.35 -0.51 4.44 4.43 1d0xA1 PRO 536 HB2 0.04 0.00 -0.06 -0.04 2.28 2.22 1d0xA1 PRO 536 HB3 0.03 0.04 0.11 -0.04 2.02 2.15 1d0xA1 PRO 536 HG2 0.06 -0.02 0.11 -0.04 2.03 2.13 1d0xA1 PRO 536 HG3 0.02 0.08 0.12 -0.04 2.03 2.21 1d0xA1 PRO 536 HD2 0.13 0.02 0.28 -0.04 3.68 4.06 1d0xA1 PRO 536 HD3 -0.03 0.40 0.34 -0.04 3.65 4.32 1d0xA1 ASN 537 H 0.10 0.08 -0.14 -0.55 8.53 8.02 1d0xA1 ASN 537 HA 0.04 0.18 0.76 -0.75 4.76 4.99 1d0xA1 ASN 537 HB2 0.05 -0.01 0.01 -0.04 2.88 2.90 1d0xA1 ASN 537 HB3 0.03 -0.03 0.11 -0.04 2.79 2.86 1d0xA1 ASN 537 HD21 0.04 0.02 -0.00 -0.04 7.03 7.04 1d0xA1 ASN 537 HD22 0.04 0.00 0.01 -0.04 7.74 7.75 1d0xA1 ALA 538 H 0.11 0.44 -0.34 -0.55 8.40 8.07 1d0xA1 ALA 538 HA 0.01 -0.03 0.42 -0.75 4.34 3.99 1d0xA1 ALA 538 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1d0xA1 THR 539 H -0.00 0.08 0.26 -0.55 8.28 8.06 1d0xA1 THR 539 HA 0.01 0.29 0.91 -0.75 4.39 4.85 1d0xA1 THR 539 HB 0.00 -0.10 0.14 -0.04 4.32 4.32 1d0xA1 THR 539 HG23 0.01 0.11 -0.08 -0.04 1.22 1.21 1d0xA1 ASP 540 H 0.00 0.23 0.20 -0.55 8.40 8.28 1d0xA1 ASP 540 HA -0.03 0.07 0.37 -0.75 4.63 4.28 1d0xA1 ASP 540 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 1d0xA1 ASP 540 HB3 -0.04 0.06 -0.01 -0.04 2.70 2.67 1d0xA1 ASN 541 H -0.02 0.09 -0.17 -0.55 8.53 7.89 1d0xA1 ASN 541 HA -0.03 0.14 0.46 -0.75 4.76 4.57 1d0xA1 ASN 541 HB2 -0.00 0.01 0.09 -0.04 2.88 2.93 1d0xA1 ASN 541 HB3 -0.01 0.00 0.08 -0.04 2.79 2.82 1d0xA1 ASN 541 HD21 0.02 0.06 0.04 -0.04 7.03 7.11 1d0xA1 ASN 541 HD22 0.01 0.01 0.08 -0.04 7.74 7.80 1d0xA1 THR 542 H -0.03 0.04 -0.19 -0.55 8.28 7.55 1d0xA1 THR 542 HA -0.04 0.10 0.33 -0.75 4.39 4.02 1d0xA1 THR 542 HB -0.04 0.10 0.01 -0.04 4.32 4.36 1d0xA1 THR 542 HG23 -0.07 0.03 0.03 -0.04 1.22 1.17 1d0xA1 LEU 543 H -0.05 0.39 -0.14 -0.55 8.37 8.03 1d0xA1 LEU 543 HA -0.07 0.08 0.47 -0.75 4.35 4.07 1d0xA1 LEU 543 HB2 -0.02 0.01 0.06 -0.04 1.64 1.64 1d0xA1 LEU 543 HB3 -0.07 0.06 0.18 -0.04 1.64 1.76 1d0xA1 LEU 543 HG -0.14 0.01 -0.33 -0.04 1.64 1.14 1d0xA1 LEU 543 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.82 1d0xA1 LEU 543 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1d0xA1 ILE 544 H -0.12 0.59 0.05 -0.55 8.25 8.22 1d0xA1 ILE 544 HA -0.30 -0.01 0.28 -0.75 4.18 3.40 1d0xA1 ILE 544 HB -0.15 -0.06 0.09 -0.04 1.89 1.72 1d0xA1 ILE 544 HG12 -0.02 0.09 -0.19 -0.04 1.49 1.33 1d0xA1 ILE 544 HG13 -0.73 -0.02 -0.10 -0.04 1.21 0.31 1d0xA1 ILE 544 HG23 -0.05 0.07 0.04 -0.04 0.93 0.95 1d0xA1 ILE 544 HD13 -0.08 0.01 -0.26 -0.04 0.88 0.51 1d0xA1 THR 545 H -0.09 0.49 -0.33 -0.55 8.28 7.80 1d0xA1 THR 545 HA 0.02 0.00 0.42 -0.75 4.39 4.08 1d0xA1 THR 545 HB -0.04 0.08 0.18 -0.04 4.32 4.50 1d0xA1 THR 545 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.12 1d0xA1 LYS 546 H -0.09 0.45 -0.12 -0.55 8.42 8.11 1d0xA1 LYS 546 HA -0.02 0.01 0.33 -0.75 4.32 3.90 1d0xA1 LYS 546 HB2 -0.07 0.05 0.16 -0.04 1.87 1.97 1d0xA1 LYS 546 HB3 -0.12 0.05 0.12 -0.04 1.79 1.80 1d0xA1 LYS 546 HG2 -0.23 -0.01 -0.14 -0.04 1.46 1.04 1d0xA1 LYS 546 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 1d0xA1 LYS 546 HD2 -0.07 -0.00 0.01 -0.04 1.69 1.59 1d0xA1 LYS 546 HD3 -0.09 0.00 -0.01 -0.04 1.68 1.54 1d0xA1 LYS 546 HE2 0.11 0.01 -0.01 -0.04 2.99 3.06 1d0xA1 LYS 546 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1d0xA1 LEU 547 H -0.19 0.57 -0.14 -0.55 8.37 8.06 1d0xA1 LEU 547 HA -0.27 0.03 0.38 -0.75 4.35 3.74 1d0xA1 LEU 547 HB2 -0.34 0.10 0.12 -0.04 1.64 1.47 1d0xA1 LEU 547 HB3 -0.17 -0.06 -0.05 -0.04 1.64 1.32 1d0xA1 LEU 547 HG -0.21 0.24 -0.06 -0.04 1.64 1.57 1d0xA1 LEU 547 HD13 -0.59 -0.04 -0.12 -0.04 0.93 0.15 1d0xA1 LEU 547 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 1d0xA1 HIS 548 H -0.25 0.67 -0.01 -0.55 8.41 8.28 1d0xA1 HIS 548 HA 0.09 -0.11 0.41 -0.75 4.63 4.28 1d0xA1 HIS 548 HB2 0.01 0.16 0.17 -0.04 3.26 3.57 1d0xA1 HIS 548 HB3 0.05 -0.03 0.01 -0.04 3.20 3.18 1d0xA1 HIS 548 HD2 0.04 -0.04 -0.06 -0.04 6.97 6.87 1d0xA1 HIS 548 HE1 0.19 0.05 0.13 -0.04 7.75 8.08 1d0xA1 SER 549 H -0.00 0.67 -0.18 -0.55 8.46 8.40 1d0xA1 SER 549 HA -0.06 -0.02 0.35 -0.75 4.49 4.01 1d0xA1 SER 549 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 1d0xA1 SER 549 HB3 -0.02 0.10 0.10 -0.04 3.93 4.06 1d0xA1 HIS 550 H -0.19 0.43 -0.20 -0.55 8.41 7.90 1d0xA1 HIS 550 HA -0.34 0.09 0.59 -0.75 4.63 4.21 1d0xA1 HIS 550 HB2 -1.42 0.05 0.10 -0.04 3.26 1.95 1d0xA1 HIS 550 HB3 -1.23 -0.02 -0.05 -0.04 3.20 1.86 1d0xA1 HIS 550 HD2 -0.22 0.01 -0.00 -0.04 6.97 6.71 1d0xA1 HIS 550 HE1 -0.14 -0.07 -0.03 -0.04 7.75 7.46 1d0xA1 PHE 551 H -0.43 0.35 -0.02 -0.55 8.34 7.68 1d0xA1 PHE 551 HA -0.13 0.31 1.11 -0.75 4.62 5.16 1d0xA1 PHE 551 HB2 -1.77 -0.01 -0.08 -0.04 3.15 1.24 1d0xA1 PHE 551 HB3 -0.41 -0.12 0.05 -0.04 3.06 2.54 1d0xA1 PHE 551 HD2 -0.46 -0.01 -0.11 -0.04 7.28 6.66 1d0xA1 PHE 551 HE2 -0.14 0.00 -0.09 -0.04 7.38 7.12 1d0xA1 PHE 551 HZ -0.14 0.09 -0.17 -0.04 7.32 7.05 1d0xA1 SER 552 H -0.04 0.72 0.18 -0.55 8.46 8.78 1d0xA1 SER 552 HA 0.34 -0.07 0.45 -0.75 4.49 4.45 1d0xA1 SER 552 HB2 0.25 -0.11 0.16 -0.04 3.95 4.21 1d0xA1 SER 552 HB3 0.07 0.16 0.13 -0.04 3.93 4.24 1d0xA1 LYS 553 H 0.15 0.14 0.24 -0.55 8.42 8.39 1d0xA1 LYS 553 HA 0.06 -0.01 0.35 -0.75 4.32 3.96 1d0xA1 LYS 553 HB2 0.02 0.29 0.15 -0.04 1.87 2.29 1d0xA1 LYS 553 HB3 0.02 -0.04 0.19 -0.04 1.79 1.92 1d0xA1 LYS 553 HG2 0.03 -0.10 -0.24 -0.04 1.46 1.11 1d0xA1 LYS 553 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.38 1d0xA1 LYS 553 HD2 0.02 0.02 0.07 -0.04 1.69 1.76 1d0xA1 LYS 553 HD3 0.04 -0.01 0.10 -0.04 1.68 1.76 1d0xA1 LYS 553 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1d0xA1 LYS 553 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1d0xA1 LYS 554 H 0.09 0.39 -0.62 -0.55 8.42 7.73 1d0xA1 LYS 554 HA 0.04 0.21 1.06 -0.75 4.32 4.87 1d0xA1 LYS 554 HB2 0.02 -0.03 -0.30 -0.04 1.87 1.52 1d0xA1 LYS 554 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 1d0xA1 LYS 554 HG2 -0.02 -0.09 -0.07 -0.04 1.46 1.24 1d0xA1 LYS 554 HG3 -0.00 0.03 -0.47 -0.04 1.46 0.98 1d0xA1 LYS 554 HD2 -0.07 0.04 -0.34 -0.04 1.69 1.28 1d0xA1 LYS 554 HD3 -0.09 -0.02 -0.06 -0.04 1.68 1.46 1d0xA1 LYS 554 HE2 -0.05 -0.12 -0.04 -0.04 2.99 2.74 1d0xA1 LYS 554 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.87 1d0xA1 ASN 555 H 0.15 0.63 0.26 -0.55 8.53 9.02 1d0xA1 ASN 555 HA 0.09 0.20 0.98 -0.75 4.76 5.28 1d0xA1 ASN 555 HB2 0.23 0.13 0.03 -0.04 2.88 3.23 1d0xA1 ASN 555 HB3 0.11 -0.04 0.18 -0.04 2.79 3.00 1d0xA1 ASN 555 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 1d0xA1 ASN 555 HD22 0.06 0.12 -0.01 -0.04 7.74 7.87 1d0xA1 ALA 556 H 0.06 0.19 0.06 -0.55 8.40 8.17 1d0xA1 ALA 556 HA 0.06 0.12 0.32 -0.75 4.34 4.08 1d0xA1 ALA 556 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1d0xA1 LYS 557 H 0.06 0.07 -0.36 -0.55 8.42 7.62 1d0xA1 LYS 557 HA 0.02 0.20 0.75 -0.75 4.32 4.54 1d0xA1 LYS 557 HB2 0.01 0.01 -0.03 -0.04 1.87 1.82 1d0xA1 LYS 557 HB3 -0.01 -0.00 0.19 -0.04 1.79 1.93 1d0xA1 LYS 557 HG2 0.02 -0.09 -0.17 -0.04 1.46 1.18 1d0xA1 LYS 557 HG3 0.01 -0.06 -0.22 -0.04 1.46 1.16 1d0xA1 LYS 557 HD2 0.00 0.20 0.02 -0.04 1.69 1.88 1d0xA1 LYS 557 HD3 0.01 0.04 -0.08 -0.04 1.68 1.61 1d0xA1 LYS 557 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1d0xA1 LYS 557 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 1d0xA1 TYR 558 H 0.18 0.49 -0.15 -0.55 8.29 8.26 1d0xA1 TYR 558 HA 0.08 0.33 1.06 -0.75 4.56 5.27 1d0xA1 TYR 558 HB2 -0.04 -0.08 -0.03 -0.04 3.06 2.88 1d0xA1 TYR 558 HB3 0.12 0.16 0.07 -0.04 2.98 3.28 1d0xA1 TYR 558 HD2 0.08 -0.04 -0.29 -0.04 7.15 6.85 1d0xA1 TYR 558 HE2 0.01 -0.05 -0.16 -0.04 6.85 6.62 1d0xA1 GLU 559 H -0.45 0.44 0.24 -0.55 8.60 8.28 1d0xA1 GLU 559 HA 0.05 0.20 0.97 -0.75 4.29 4.76 1d0xA1 GLU 559 HB2 -0.03 0.10 -0.17 -0.04 2.09 1.95 1d0xA1 GLU 559 HB3 -0.09 -0.12 -0.03 -0.04 1.99 1.71 1d0xA1 GLU 559 HG2 -0.07 -0.15 -0.46 -0.04 2.34 1.62 1d0xA1 GLU 559 HG3 -0.05 0.19 -0.17 -0.04 2.34 2.27 1d0xA1 GLU 560 H 0.06 0.14 0.12 -0.55 8.60 8.37 1d0xA1 GLU 560 HA -0.02 0.11 0.70 -0.75 4.29 4.33 1d0xA1 GLU 560 HB2 -0.08 -0.05 0.13 -0.04 2.09 2.05 1d0xA1 GLU 560 HB3 -0.10 -0.02 0.12 -0.04 1.99 1.95 1d0xA1 GLU 560 HG2 -0.28 0.26 -0.17 -0.04 2.34 2.10 1d0xA1 GLU 560 HG3 -1.13 0.00 0.08 -0.04 2.34 1.25 1d0xA1 PRO 561 HA -0.09 0.05 0.46 -0.51 4.44 4.35 1d0xA1 PRO 561 HB2 -0.02 -0.16 -0.05 -0.04 2.28 2.01 1d0xA1 PRO 561 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.98 1d0xA1 PRO 561 HG2 0.06 -0.03 -0.03 -0.04 2.03 1.99 1d0xA1 PRO 561 HG3 0.02 -0.07 -0.21 -0.04 2.03 1.73 1d0xA1 PRO 561 HD2 -0.00 0.16 0.21 -0.04 3.68 4.00 1d0xA1 PRO 561 HD3 0.12 0.15 0.36 -0.04 3.65 4.24 1d0xA1 ARG 562 H -0.20 0.07 0.16 -0.55 8.46 7.93 1d0xA1 ARG 562 HA -0.35 0.14 0.35 -0.75 4.34 3.72 1d0xA1 ARG 562 HB2 -0.58 -0.11 0.17 -0.04 1.90 1.33 1d0xA1 ARG 562 HB3 -1.75 0.03 -0.03 -0.04 1.80 0.02 1d0xA1 ARG 562 HG2 -0.31 0.06 0.06 -0.04 1.67 1.44 1d0xA1 ARG 562 HG3 -0.24 -0.01 0.08 -0.04 1.67 1.46 1d0xA1 ARG 562 HD2 -0.50 0.01 0.01 -0.04 3.22 2.70 1d0xA1 ARG 562 HD3 -0.16 0.02 0.02 -0.04 3.22 3.06 1d0xA1 PHE 563 H -0.10 -0.16 -0.06 -0.55 8.34 7.48 1d0xA1 PHE 563 HA -0.01 0.40 1.24 -0.75 4.62 5.50 1d0xA1 PHE 563 HB2 -0.00 -0.08 -0.05 -0.04 3.15 2.97 1d0xA1 PHE 563 HB3 -0.00 0.01 -0.05 -0.04 3.06 2.97 1d0xA1 PHE 563 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 1d0xA1 PHE 563 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 1d0xA1 PHE 563 HZ -0.01 0.02 -0.03 -0.04 7.32 7.25 1d0xA1 SER 564 H 0.11 -0.10 0.05 -0.55 8.46 7.97 1d0xA1 SER 564 HA 0.09 0.06 0.45 -0.75 4.49 4.34 1d0xA1 SER 564 HB2 0.06 0.06 0.11 -0.04 3.95 4.13 1d0xA1 SER 564 HB3 0.05 0.06 0.04 -0.04 3.93 4.04 1d0xA1 LYS 565 H 0.06 0.08 0.21 -0.55 8.42 8.21 1d0xA1 LYS 565 HA 0.10 0.33 0.77 -0.75 4.32 4.76 1d0xA1 LYS 565 HB2 0.05 -0.08 -0.02 -0.04 1.87 1.78 1d0xA1 LYS 565 HB3 0.06 0.01 0.15 -0.04 1.79 1.97 1d0xA1 LYS 565 HG2 0.05 -0.03 0.05 -0.04 1.46 1.49 1d0xA1 LYS 565 HG3 0.04 -0.02 0.02 -0.04 1.46 1.47 1d0xA1 LYS 565 HD2 0.07 0.06 -0.23 -0.04 1.69 1.54 1d0xA1 LYS 565 HD3 0.07 0.30 -0.09 -0.04 1.68 1.93 1d0xA1 LYS 565 HE2 0.04 -0.08 0.00 -0.04 2.99 2.92 1d0xA1 LYS 565 HE3 0.05 0.01 -0.02 -0.04 2.99 2.98 1d0xA1 THR 566 H 0.06 0.00 -0.01 -0.55 8.28 7.78 1d0xA1 THR 566 HA 0.02 0.40 1.31 -0.75 4.39 5.36 1d0xA1 THR 566 HB -0.01 -0.16 0.23 -0.04 4.32 4.34 1d0xA1 THR 566 HG23 0.01 0.01 -0.08 -0.04 1.22 1.11 1d0xA1 GLU 567 H 0.09 0.14 -0.10 -0.55 8.60 8.18 1d0xA1 GLU 567 HA 0.04 0.30 1.23 -0.75 4.29 5.10 1d0xA1 GLU 567 HB2 0.04 -0.09 -0.02 -0.04 2.09 1.97 1d0xA1 GLU 567 HB3 -0.02 0.07 -0.02 -0.04 1.99 1.98 1d0xA1 GLU 567 HG2 -0.01 0.09 -0.20 -0.04 2.34 2.18 1d0xA1 GLU 567 HG3 0.02 -0.21 -0.33 -0.04 2.34 1.77 1d0xA1 PHE 568 H -0.15 0.59 0.40 -0.55 8.34 8.63 1d0xA1 PHE 568 HA -0.04 0.19 0.74 -0.75 4.62 4.75 1d0xA1 PHE 568 HB2 -0.42 0.05 0.08 -0.04 3.15 2.82 1d0xA1 PHE 568 HB3 0.11 0.05 -0.16 -0.04 3.06 3.01 1d0xA1 PHE 568 HD2 -0.16 0.05 -0.28 -0.04 7.28 6.84 1d0xA1 PHE 568 HE2 -0.25 -0.01 -0.20 -0.04 7.38 6.88 1d0xA1 PHE 568 HZ 0.15 -0.03 -0.13 -0.04 7.32 7.27 1d0xA1 GLY 569 H -0.17 0.61 0.34 -0.55 8.43 8.66 1d0xA1 GLY 569 HA2 -0.19 0.30 1.08 -0.51 4.01 4.70 1d0xA1 GLY 569 HA3 -0.12 0.00 0.27 -0.51 4.01 3.65 1d0xA1 VAL 570 H -0.01 0.60 0.37 -0.55 8.24 8.64 1d0xA1 VAL 570 HA 0.03 0.36 1.05 -0.75 4.13 4.81 1d0xA1 VAL 570 HB 0.17 -0.05 0.08 -0.04 2.12 2.28 1d0xA1 VAL 570 HG13 -0.36 -0.00 -0.27 -0.04 0.97 0.30 1d0xA1 VAL 570 HG23 0.29 -0.01 -0.18 -0.04 0.95 1.01 1d0xA1 THR 571 H -0.04 0.78 0.26 -0.55 8.28 8.73 1d0xA1 THR 571 HA -0.04 0.00 0.71 -0.75 4.39 4.31 1d0xA1 THR 571 HB -0.02 -0.03 0.19 -0.04 4.32 4.42 1d0xA1 THR 571 HG23 -0.03 0.00 -0.17 -0.04 1.22 0.98 1d0xA1 HIS 572 H 0.05 0.47 0.12 -0.55 8.41 8.51 1d0xA1 HIS 572 HA 0.07 0.13 0.66 -0.75 4.63 4.73 1d0xA1 HIS 572 HB2 -0.09 0.28 0.09 -0.04 3.26 3.51 1d0xA1 HIS 572 HB3 -0.11 -0.18 0.13 -0.04 3.20 2.99 1d0xA1 HIS 572 HD2 0.09 0.05 0.03 -0.04 6.97 7.09 1d0xA1 HIS 572 HE1 0.22 0.00 -0.17 -0.04 7.75 7.76 1d0xA1 TYR 573 H 0.22 0.13 0.12 -0.55 8.29 8.21 1d0xA1 TYR 573 HA -0.03 0.09 0.42 -0.75 4.56 4.30 1d0xA1 TYR 573 HB2 0.11 0.00 0.12 -0.04 3.06 3.26 1d0xA1 TYR 573 HB3 -0.31 -0.07 0.12 -0.04 2.98 2.68 1d0xA1 TYR 573 HD2 -0.08 0.01 -0.08 -0.04 7.15 6.95 1d0xA1 TYR 573 HE2 0.03 -0.00 -0.08 -0.04 6.85 6.75 1d0xA1 ALA 574 H -0.60 -0.01 -0.18 -0.55 8.40 7.06 1d0xA1 ALA 574 HA -0.31 0.17 0.38 -0.75 4.34 3.83 1d0xA1 ALA 574 HB3 -0.65 0.00 0.03 -0.04 1.41 0.74 1d0xA1 GLY 575 H -0.16 0.37 -0.73 -0.55 8.43 7.37 1d0xA1 GLY 575 HA2 -0.10 0.04 0.22 -0.51 4.01 3.65 1d0xA1 GLY 575 HA3 -0.10 0.17 0.75 -0.51 4.01 4.32 1d0xA1 GLN 576 H -0.06 0.11 0.11 -0.55 8.47 8.09 1d0xA1 GLN 576 HA -0.02 0.17 0.68 -0.75 4.36 4.44 1d0xA1 GLN 576 HB2 -0.04 0.02 0.02 -0.04 2.15 2.10 1d0xA1 GLN 576 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.96 1d0xA1 GLN 576 HG2 -0.08 -0.06 -0.45 -0.04 2.40 1.77 1d0xA1 GLN 576 HG3 -0.06 0.03 -0.20 -0.04 2.39 2.12 1d0xA1 GLN 576 HE21 -0.05 0.01 -0.16 -0.04 6.97 6.72 1d0xA1 GLN 576 HE22 -0.05 0.03 -0.29 -0.04 7.69 7.33 1d0xA1 VAL 577 H 0.01 0.58 0.37 -0.55 8.24 8.65 1d0xA1 VAL 577 HA -0.16 0.18 0.87 -0.75 4.13 4.26 1d0xA1 VAL 577 HB 0.08 -0.03 0.14 -0.04 2.12 2.27 1d0xA1 VAL 577 HG13 -0.64 -0.00 -0.15 -0.04 0.97 0.14 1d0xA1 VAL 577 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.71 1d0xA1 MET 578 H -0.24 0.22 0.10 -0.55 8.47 8.01 1d0xA1 MET 578 HA -0.28 0.19 0.88 -0.75 4.52 4.55 1d0xA1 MET 578 HB2 -0.13 0.02 0.05 -0.04 2.15 2.06 1d0xA1 MET 578 HB3 -0.12 -0.02 -0.11 -0.04 2.03 1.74 1d0xA1 MET 578 HG2 -0.12 -0.05 -0.22 -0.04 2.63 2.20 1d0xA1 MET 578 HG3 -0.08 0.01 -0.08 -0.04 2.56 2.38 1d0xA1 MET 578 HE3 -0.08 0.04 -0.23 -0.04 2.10 1.79 1d0xA1 TYR 579 H -0.41 0.85 0.45 -0.55 8.29 8.63 1d0xA1 TYR 579 HA -0.02 0.18 0.87 -0.75 4.56 4.84 1d0xA1 TYR 579 HB2 -1.13 0.03 0.07 -0.04 3.06 1.98 1d0xA1 TYR 579 HB3 0.13 0.01 -0.11 -0.04 2.98 2.97 1d0xA1 TYR 579 HD2 -0.20 0.05 -0.17 -0.04 7.15 6.79 1d0xA1 TYR 579 HE2 0.10 -0.05 -0.20 -0.04 6.85 6.67 1d0xA1 GLU 580 H 0.19 0.69 0.44 -0.55 8.60 9.38 1d0xA1 GLU 580 HA -0.02 0.24 0.95 -0.75 4.29 4.71 1d0xA1 GLU 580 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 1d0xA1 GLU 580 HB3 0.07 0.03 0.13 -0.04 1.99 2.17 1d0xA1 GLU 580 HG2 0.24 0.05 0.06 -0.04 2.34 2.64 1d0xA1 GLU 580 HG3 0.12 -0.17 -0.43 -0.04 2.34 1.82 1d0xA1 ILE 581 H -0.15 0.57 0.34 -0.55 8.25 8.46 1d0xA1 ILE 581 HA -1.67 0.12 0.56 -0.75 4.18 2.43 1d0xA1 ILE 581 HB -0.29 0.16 0.07 -0.04 1.89 1.78 1d0xA1 ILE 581 HG12 -0.31 0.03 0.02 -0.04 1.49 1.19 1d0xA1 ILE 581 HG13 -0.53 -0.17 0.16 -0.04 1.21 0.64 1d0xA1 ILE 581 HG23 -0.14 -0.02 -0.00 -0.04 0.93 0.73 1d0xA1 ILE 581 HD13 -1.06 0.03 -0.11 -0.04 0.88 -0.30 1d0xA1 GLN 582 H -0.03 0.10 -0.03 -0.55 8.47 7.96 1d0xA1 GLN 582 HA 0.01 -0.05 0.47 -0.75 4.36 4.04 1d0xA1 GLN 582 HB2 0.03 0.02 0.13 -0.04 2.15 2.29 1d0xA1 GLN 582 HB3 0.09 0.04 0.06 -0.04 2.02 2.16 1d0xA1 GLN 582 HG2 0.07 0.04 -0.27 -0.04 2.40 2.20 1d0xA1 GLN 582 HG3 0.04 -0.09 0.08 -0.04 2.39 2.37 1d0xA1 GLN 582 HE21 0.01 0.05 0.01 -0.04 6.97 7.01 1d0xA1 GLN 582 HE22 0.02 -0.05 0.04 -0.04 7.69 7.66 1d0xA1 ASP 583 H 0.07 0.09 0.26 -0.55 8.40 8.28 1d0xA1 ASP 583 HA 0.09 0.01 0.41 -0.75 4.63 4.38 1d0xA1 ASP 583 HB2 0.16 0.28 0.15 -0.04 2.71 3.27 1d0xA1 ASP 583 HB3 0.10 -0.02 0.21 -0.04 2.70 2.95 1d0xA1 TRP 584 H 0.33 0.59 -0.30 -0.55 7.97 8.05 1d0xA1 TRP 584 HA -0.10 0.03 0.31 -0.75 4.62 4.10 1d0xA1 TRP 584 HB2 -0.02 0.04 0.11 -0.04 3.23 3.32 1d0xA1 TRP 584 HB3 -0.17 0.01 -0.04 -0.04 3.23 2.99 1d0xA1 TRP 584 HD1 0.07 0.11 -0.26 -0.04 7.22 7.11 1d0xA1 TRP 584 HE1 0.19 -0.06 0.15 -0.04 10.20 10.44 1d0xA1 TRP 584 HE3 0.04 0.02 -0.06 -0.04 7.59 7.55 1d0xA1 TRP 584 HZ2 0.21 0.00 -0.29 -0.04 7.44 7.33 1d0xA1 TRP 584 HZ3 0.20 0.04 -0.10 -0.04 7.13 7.23 1d0xA1 TRP 584 HH2 0.02 0.03 -0.14 -0.04 7.19 7.06 1d0xA1 LEU 585 H 0.13 0.06 -0.20 -0.55 8.37 7.81 1d0xA1 LEU 585 HA 0.03 0.12 0.35 -0.75 4.35 4.09 1d0xA1 LEU 585 HB2 0.04 -0.03 -0.10 -0.04 1.64 1.52 1d0xA1 LEU 585 HB3 0.04 0.18 -0.08 -0.04 1.64 1.74 1d0xA1 LEU 585 HG 0.05 -0.16 -0.10 -0.04 1.64 1.39 1d0xA1 LEU 585 HD13 0.03 0.03 -0.36 -0.04 0.93 0.59 1d0xA1 LEU 585 HD23 0.05 0.05 -0.18 -0.04 0.89 0.77 1d0xA1 GLU 586 H 0.05 0.05 -0.34 -0.55 8.60 7.82 1d0xA1 GLU 586 HA 0.01 0.18 0.55 -0.75 4.29 4.28 1d0xA1 GLU 586 HB2 0.03 -0.05 0.10 -0.04 2.09 2.13 1d0xA1 GLU 586 HB3 0.04 0.08 0.15 -0.04 1.99 2.22 1d0xA1 GLU 586 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 1d0xA1 GLU 586 HG3 0.02 0.05 0.08 -0.04 2.34 2.44 1d0xA1 LYS 587 H -0.00 0.59 0.03 -0.55 8.42 8.48 1d0xA1 LYS 587 HA -0.02 0.08 0.45 -0.75 4.32 4.08 1d0xA1 LYS 587 HB2 -0.28 0.05 0.13 -0.04 1.87 1.72 1d0xA1 LYS 587 HB3 -0.08 -0.05 0.04 -0.04 1.79 1.67 1d0xA1 LYS 587 HG2 0.04 0.00 0.05 -0.04 1.46 1.52 1d0xA1 LYS 587 HG3 0.05 0.09 0.07 -0.04 1.46 1.62 1d0xA1 LYS 587 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.53 1d0xA1 LYS 587 HD3 0.08 -0.11 0.03 -0.04 1.68 1.63 1d0xA1 LYS 587 HE2 0.14 0.05 -0.01 -0.04 2.99 3.13 1d0xA1 LYS 587 HE3 0.27 0.04 -0.01 -0.04 2.99 3.25 1d0xA1 ASN 588 H -0.17 0.40 -0.38 -0.55 8.53 7.83 1d0xA1 ASN 588 HA -0.23 -0.09 0.48 -0.75 4.76 4.16 1d0xA1 ASN 588 HB2 -0.26 0.06 0.07 -0.04 2.88 2.70 1d0xA1 ASN 588 HB3 -0.08 0.19 -0.01 -0.04 2.79 2.84 1d0xA1 ASN 588 HD21 -0.00 -0.07 -0.06 -0.04 7.03 6.86 1d0xA1 ASN 588 HD22 -0.02 0.18 -0.13 -0.04 7.74 7.73 1d0xA1 LYS 589 H -0.04 0.24 -0.23 -0.55 8.42 7.84 1d0xA1 LYS 589 HA -0.00 0.14 0.91 -0.75 4.32 4.61 1d0xA1 LYS 589 HB2 -0.00 -0.01 0.00 -0.04 1.87 1.83 1d0xA1 LYS 589 HB3 0.00 0.01 0.06 -0.04 1.79 1.83 1d0xA1 LYS 589 HG2 0.00 0.08 0.02 -0.04 1.46 1.52 1d0xA1 LYS 589 HG3 -0.01 -0.09 0.02 -0.04 1.46 1.34 1d0xA1 LYS 589 HD2 0.01 0.07 -0.04 -0.04 1.69 1.69 1d0xA1 LYS 589 HD3 0.01 -0.10 0.03 -0.04 1.68 1.58 1d0xA1 LYS 589 HE2 0.01 0.12 -0.00 -0.04 2.99 3.07 1d0xA1 LYS 589 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 1d0xA1 ASP 590 H -0.02 0.38 -0.04 -0.55 8.40 8.18 1d0xA1 ASP 590 HA 0.00 -0.04 0.35 -0.75 4.63 4.19 1d0xA1 ASP 590 HB2 0.01 0.00 -0.19 -0.04 2.71 2.49 1d0xA1 ASP 590 HB3 -0.01 0.16 -0.13 -0.04 2.70 2.67 1d0xA1 PRO 591 HA -0.01 0.14 0.40 -0.51 4.44 4.46 1d0xA1 PRO 591 HB2 0.01 -0.04 -0.10 -0.04 2.28 2.11 1d0xA1 PRO 591 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 1d0xA1 PRO 591 HG2 0.01 -0.03 0.00 -0.04 2.03 1.97 1d0xA1 PRO 591 HG3 0.01 -0.00 0.04 -0.04 2.03 2.04 1d0xA1 PRO 591 HD2 0.01 0.04 0.08 -0.04 3.68 3.76 1d0xA1 PRO 591 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 1d0xA1 LEU 592 H -0.00 0.27 0.12 -0.55 8.37 8.22 1d0xA1 LEU 592 HA 0.01 0.09 0.67 -0.75 4.35 4.37 1d0xA1 LEU 592 HB2 -0.00 0.12 -0.06 -0.04 1.64 1.66 1d0xA1 LEU 592 HB3 0.01 0.03 0.05 -0.04 1.64 1.68 1d0xA1 LEU 592 HG 0.04 0.02 -0.19 -0.04 1.64 1.47 1d0xA1 LEU 592 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.80 1d0xA1 LEU 592 HD23 0.10 0.00 -0.09 -0.04 0.89 0.87 1d0xA1 GLN 593 H 0.02 0.16 0.08 -0.55 8.47 8.19 1d0xA1 GLN 593 HA 0.02 0.06 0.43 -0.75 4.36 4.11 1d0xA1 GLN 593 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1d0xA1 GLN 593 HB3 0.02 -0.12 0.10 -0.04 2.02 1.98 1d0xA1 GLN 593 HG2 0.01 -0.01 0.07 -0.04 2.40 2.43 1d0xA1 GLN 593 HG3 0.01 0.16 0.07 -0.04 2.39 2.59 1d0xA1 GLN 593 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 1d0xA1 GLN 593 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 1d0xA1 GLN 594 H 0.02 0.18 0.25 -0.55 8.47 8.38 1d0xA1 GLN 594 HA 0.04 0.16 0.50 -0.75 4.36 4.31 1d0xA1 GLN 594 HB2 0.03 0.08 0.19 -0.04 2.15 2.41 1d0xA1 GLN 594 HB3 0.02 -0.01 0.17 -0.04 2.02 2.16 1d0xA1 GLN 594 HG2 0.03 0.02 -0.02 -0.04 2.40 2.38 1d0xA1 GLN 594 HG3 0.03 -0.07 -0.33 -0.04 2.39 1.99 1d0xA1 GLN 594 HE21 0.05 0.07 0.01 -0.04 6.97 7.06 1d0xA1 GLN 594 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65 1d0xA1 ASP 595 H 0.02 0.09 -0.19 -0.55 8.40 7.78 1d0xA1 ASP 595 HA 0.01 0.09 0.43 -0.75 4.63 4.41 1d0xA1 ASP 595 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 1d0xA1 ASP 595 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 1d0xA1 LEU 596 H 0.04 0.18 -0.32 -0.55 8.37 7.73 1d0xA1 LEU 596 HA 0.10 0.02 0.35 -0.75 4.35 4.07 1d0xA1 LEU 596 HB2 0.05 0.12 0.04 -0.04 1.64 1.82 1d0xA1 LEU 596 HB3 0.06 0.01 -0.03 -0.04 1.64 1.63 1d0xA1 LEU 596 HG 0.05 -0.01 -0.06 -0.04 1.64 1.57 1d0xA1 LEU 596 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 1d0xA1 LEU 596 HD23 0.12 -0.00 -0.19 -0.04 0.89 0.78 1d0xA1 GLU 597 H 0.07 0.38 -0.19 -0.55 8.60 8.32 1d0xA1 GLU 597 HA 0.19 0.04 0.32 -0.75 4.29 4.09 1d0xA1 GLU 597 HB2 0.07 0.13 0.22 -0.04 2.09 2.47 1d0xA1 GLU 597 HB3 0.13 0.03 0.02 -0.04 1.99 2.13 1d0xA1 GLU 597 HG2 0.09 0.05 -0.04 -0.04 2.34 2.40 1d0xA1 GLU 597 HG3 0.07 -0.01 0.03 -0.04 2.34 2.38 1d0xA1 LEU 598 H 0.03 0.66 -0.10 -0.55 8.37 8.42 1d0xA1 LEU 598 HA 0.01 0.03 0.36 -0.75 4.35 3.99 1d0xA1 LEU 598 HB2 0.00 0.05 0.17 -0.04 1.64 1.82 1d0xA1 LEU 598 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.54 1d0xA1 LEU 598 HG 0.03 0.19 0.08 -0.04 1.64 1.90 1d0xA1 LEU 598 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 1d0xA1 LEU 598 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1d0xA1 CYS 599 H -0.02 0.65 -0.12 -0.55 8.50 8.46 1d0xA1 CYS 599 HA -0.12 -0.07 0.34 -0.75 4.58 3.98 1d0xA1 CYS 599 HB2 -0.05 0.02 0.01 -0.04 2.97 2.91 1d0xA1 CYS 599 HB3 0.02 0.21 0.15 -0.04 2.97 3.32 1d0xA1 PHE 600 H -0.09 0.56 -0.17 -0.55 8.34 8.09 1d0xA1 PHE 600 HA -0.36 -0.03 0.42 -0.75 4.62 3.89 1d0xA1 PHE 600 HB2 -1.75 0.13 0.04 -0.04 3.15 1.52 1d0xA1 PHE 600 HB3 -1.64 -0.02 -0.03 -0.04 3.06 1.33 1d0xA1 PHE 600 HD2 -0.37 0.14 -0.02 -0.04 7.28 6.99 1d0xA1 PHE 600 HE2 -0.71 -0.03 -0.09 -0.04 7.38 6.51 1d0xA1 PHE 600 HZ -0.25 -0.03 -0.13 -0.04 7.32 6.87 1d0xA1 LYS 601 H -0.12 0.63 -0.15 -0.55 8.42 8.22 1d0xA1 LYS 601 HA 0.06 0.01 0.34 -0.75 4.32 3.98 1d0xA1 LYS 601 HB2 0.00 0.10 0.12 -0.04 1.87 2.05 1d0xA1 LYS 601 HB3 0.02 -0.06 -0.08 -0.04 1.79 1.63 1d0xA1 LYS 601 HG2 0.11 -0.01 -0.12 -0.04 1.46 1.40 1d0xA1 LYS 601 HG3 0.16 0.03 -0.04 -0.04 1.46 1.57 1d0xA1 LYS 601 HD2 0.06 -0.07 -0.15 -0.04 1.69 1.49 1d0xA1 LYS 601 HD3 0.05 -0.06 -0.04 -0.04 1.68 1.58 1d0xA1 LYS 601 HE2 0.07 -0.03 0.01 -0.04 2.99 3.00 1d0xA1 LYS 601 HE3 0.11 0.21 0.01 -0.04 2.99 3.29 1d0xA1 ASP 602 H -0.10 0.31 -0.58 -0.55 8.40 7.48 1d0xA1 ASP 602 HA -0.03 0.08 0.63 -0.75 4.63 4.55 1d0xA1 ASP 602 HB2 -0.11 0.21 0.06 -0.04 2.71 2.84 1d0xA1 ASP 602 HB3 -0.06 -0.12 0.15 -0.04 2.70 2.63 1d0xA1 SER 603 H -0.09 0.52 -0.29 -0.55 8.46 8.05 1d0xA1 SER 603 HA -0.11 0.11 0.44 -0.75 4.49 4.18 1d0xA1 SER 603 HB2 -0.09 -0.04 0.06 -0.04 3.95 3.84 1d0xA1 SER 603 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 1d0xA1 SER 604 H -0.03 1.01 0.53 -0.55 8.46 9.43 1d0xA1 SER 604 HA -0.01 0.19 0.86 -0.75 4.49 4.78 1d0xA1 SER 604 HB2 -0.00 -0.10 0.20 -0.04 3.95 4.00 1d0xA1 SER 604 HB3 -0.02 0.00 0.16 -0.04 3.93 4.03 1d0xA1 ASP 605 H 0.02 0.15 -0.16 -0.55 8.40 7.86 1d0xA1 ASP 605 HA 0.01 0.12 0.80 -0.75 4.63 4.81 1d0xA1 ASP 605 HB2 0.05 0.22 0.05 -0.04 2.71 2.98 1d0xA1 ASP 605 HB3 0.06 0.00 0.16 -0.04 2.70 2.88 1d0xA1 ASN 606 H -0.01 0.14 0.16 -0.55 8.53 8.28 1d0xA1 ASN 606 HA -0.01 0.29 0.91 -0.75 4.76 5.19 1d0xA1 ASN 606 HB2 0.01 -0.03 0.09 -0.04 2.88 2.90 1d0xA1 ASN 606 HB3 0.02 0.01 0.10 -0.04 2.79 2.87 1d0xA1 ASN 606 HD21 0.01 0.07 -0.12 -0.04 7.03 6.96 1d0xA1 ASN 606 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1d0xA1 VAL 607 H -0.11 0.02 -0.12 -0.55 8.24 7.48 1d0xA1 VAL 607 HA -0.45 0.19 0.68 -0.75 4.13 3.80 1d0xA1 VAL 607 HB -0.33 -0.03 0.06 -0.04 2.12 1.78 1d0xA1 VAL 607 HG13 -1.36 0.03 -0.08 -0.04 0.97 -0.48 1d0xA1 VAL 607 HG23 -0.41 0.01 -0.03 -0.04 0.95 0.48 1d0xA1 VAL 608 H -0.08 0.01 -0.13 -0.55 8.24 7.50 1d0xA1 VAL 608 HA 0.03 0.02 0.17 -0.75 4.13 3.60 1d0xA1 VAL 608 HB 0.09 0.05 0.10 -0.04 2.12 2.32 1d0xA1 VAL 608 HG13 0.26 0.03 -0.11 -0.04 0.97 1.11 1d0xA1 VAL 608 HG23 0.20 -0.01 0.06 -0.04 0.95 1.16 1d0xA1 THR 609 H 0.01 0.39 -0.30 -0.55 8.28 7.82 1d0xA1 THR 609 HA 0.10 0.14 0.44 -0.75 4.39 4.32 1d0xA1 THR 609 HB 0.01 0.01 0.00 -0.04 4.32 4.30 1d0xA1 THR 609 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.09 1d0xA1 LYS 610 H -0.06 0.31 -0.46 -0.55 8.42 7.65 1d0xA1 LYS 610 HA 0.04 0.03 0.38 -0.75 4.32 4.01 1d0xA1 LYS 610 HB2 -0.20 0.11 0.11 -0.04 1.87 1.86 1d0xA1 LYS 610 HB3 0.14 -0.06 0.02 -0.04 1.79 1.85 1d0xA1 LYS 610 HG2 0.02 0.19 0.15 -0.04 1.46 1.78 1d0xA1 LYS 610 HG3 0.28 -0.05 0.05 -0.04 1.46 1.71 1d0xA1 LYS 610 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.67 1d0xA1 LYS 610 HD3 0.05 0.03 -0.05 -0.04 1.68 1.67 1d0xA1 LYS 610 HE2 0.14 -0.01 0.01 -0.04 2.99 3.09 1d0xA1 LYS 610 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1d0xA1 LEU 611 H -0.09 0.38 -0.17 -0.55 8.37 7.95 1d0xA1 LEU 611 HA -0.14 0.00 0.35 -0.75 4.35 3.81 1d0xA1 LEU 611 HB2 -0.15 0.09 -0.03 -0.04 1.64 1.51 1d0xA1 LEU 611 HB3 -0.35 -0.03 -0.01 -0.04 1.64 1.21 1d0xA1 LEU 611 HG -0.26 0.08 -0.17 -0.04 1.64 1.25 1d0xA1 LEU 611 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.68 1d0xA1 LEU 611 HD23 -0.21 -0.03 -0.22 -0.04 0.89 0.39 1d0xA1 PHE 612 H 0.20 0.29 -0.40 -0.55 8.34 7.88 1d0xA1 PHE 612 HA -0.02 0.23 1.03 -0.75 4.62 5.10 1d0xA1 PHE 612 HB2 0.03 0.10 -0.13 -0.04 3.15 3.10 1d0xA1 PHE 612 HB3 0.02 -0.03 0.01 -0.04 3.06 3.02 1d0xA1 PHE 612 HD2 -0.00 0.13 -0.05 -0.04 7.28 7.32 1d0xA1 PHE 612 HE2 -0.16 -0.06 -0.11 -0.04 7.38 7.01 1d0xA1 PHE 612 HZ -0.48 -0.04 -0.11 -0.04 7.32 6.64 1d0xA1 ASN 613 H 0.09 0.53 0.08 -0.55 8.53 8.69 1d0xA1 ASN 613 HA 0.08 0.20 1.04 -0.75 4.76 5.32 1d0xA1 ASN 613 HB2 0.07 0.17 0.12 -0.04 2.88 3.19 1d0xA1 ASN 613 HB3 0.05 -0.10 0.13 -0.04 2.79 2.83 1d0xA1 ASN 613 HD21 0.06 -0.04 -0.00 -0.04 7.03 7.00 1d0xA1 ASN 613 HD22 0.07 -0.02 0.07 -0.04 7.74 7.81 1d0xA1 ASP 614 H 0.03 0.45 0.01 -0.55 8.40 8.34 1d0xA1 ASP 614 HA 0.04 0.17 0.83 -0.75 4.63 4.92 1d0xA1 ASP 614 HB2 0.06 0.00 0.13 -0.04 2.71 2.86 1d0xA1 ASP 614 HB3 0.05 0.15 0.24 -0.04 2.70 3.10 1d0xA1 PRO 615 HA 0.03 0.08 0.20 -0.51 4.44 4.23 1d0xA1 PRO 615 HB2 0.07 0.07 -0.11 -0.04 2.28 2.28 1d0xA1 PRO 615 HB3 0.09 0.04 0.04 -0.04 2.02 2.16 1d0xA1 PRO 615 HG2 0.04 0.01 0.03 -0.04 2.03 2.07 1d0xA1 PRO 615 HG3 0.05 0.06 0.06 -0.04 2.03 2.17 1d0xA1 PRO 615 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1d0xA1 PRO 615 HD3 0.04 0.39 0.30 -0.04 3.65 4.34 1d0xA1 ASN 616 H 0.02 0.02 -0.57 -0.55 8.53 7.45 1d0xA1 ASN 616 HA 0.02 0.21 0.54 -0.75 4.76 4.77 1d0xA1 ASN 616 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.76 1d0xA1 ASN 616 HB3 -0.00 0.02 0.00 -0.04 2.79 2.77 1d0xA1 ASN 616 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 1d0xA1 ASN 616 HD22 0.02 0.13 -0.10 -0.04 7.74 7.75 1d0xA1 ILE 617 H -0.01 0.42 -0.11 -0.55 8.25 8.00 1d0xA1 ILE 617 HA -0.03 0.13 0.86 -0.75 4.18 4.38 1d0xA1 ILE 617 HB -0.01 0.13 0.19 -0.04 1.89 2.16 1d0xA1 ILE 617 HG12 0.04 -0.01 -0.12 -0.04 1.49 1.36 1d0xA1 ILE 617 HG13 0.03 -0.11 -0.29 -0.04 1.21 0.80 1d0xA1 ILE 617 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.79 1d0xA1 ILE 617 HD13 0.21 0.00 -0.08 -0.04 0.88 0.97 1d0xA1 ALA 618 H -0.06 0.50 0.13 -0.55 8.40 8.43 1d0xA1 ALA 618 HA -0.20 0.11 0.41 -0.75 4.34 3.91 1d0xA1 ALA 618 HB3 -0.11 -0.01 -0.04 -0.04 1.41 1.21 1d0xA1 SER 619 H -0.08 0.28 -0.47 -0.55 8.46 7.64 1d0xA1 SER 619 HA -0.30 0.12 0.86 -0.75 4.49 4.41 1d0xA1 SER 619 HB2 0.03 0.27 -0.09 -0.04 3.95 4.12 1d0xA1 SER 619 HB3 -0.69 -0.18 -0.01 -0.04 3.93 3.01 1d0xA1 ARG 620 H -0.25 0.08 0.08 -0.55 8.46 7.81 1d0xA1 ARG 620 HA 0.00 0.10 0.28 -0.75 4.34 3.97 1d0xA1 ARG 620 HB2 0.02 0.01 0.07 -0.04 1.90 1.96 1d0xA1 ARG 620 HB3 0.07 -0.07 -0.10 -0.04 1.80 1.66 1d0xA1 ARG 620 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.55 1d0xA1 ARG 620 HG3 -0.06 0.04 -0.04 -0.04 1.67 1.56 1d0xA1 ARG 620 HD2 0.05 -0.10 -0.20 -0.04 3.22 2.93 1d0xA1 ARG 620 HD3 0.02 -0.04 -0.11 -0.04 3.22 3.05 1d0xA1 ALA 621 H 0.46 0.04 -0.16 -0.55 8.40 8.18 1d0xA1 ALA 621 HA 0.12 0.22 0.65 -0.75 4.34 4.57 1d0xA1 ALA 621 HB3 0.16 -0.02 0.46 -0.04 1.41 1.96 1d0xA1 PHE 627 HA 0.01 -0.13 0.72 -0.75 4.62 4.46 1d0xA1 PHE 627 HB2 0.00 0.05 -0.06 -0.04 3.15 3.11 1d0xA1 PHE 627 HB3 0.01 -0.07 -0.28 -0.04 3.06 2.68 1d0xA1 PHE 627 HD2 0.00 -0.16 0.14 -0.04 7.28 7.22 1d0xA1 PHE 627 HE2 0.01 0.11 0.04 -0.04 7.38 7.49 1d0xA1 PHE 627 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1d0xA1 ILE 628 H 0.18 0.00 0.02 -0.55 8.25 7.91 1d0xA1 ILE 628 HA 0.07 0.18 0.78 -0.75 4.18 4.46 1d0xA1 ILE 628 HB 0.07 -0.11 0.12 -0.04 1.89 1.92 1d0xA1 ILE 628 HG12 0.11 -0.05 -0.07 -0.04 1.49 1.43 1d0xA1 ILE 628 HG13 0.09 0.18 -0.22 -0.04 1.21 1.21 1d0xA1 ILE 628 HG23 0.06 0.01 -0.03 -0.04 0.93 0.92 1d0xA1 ILE 628 HD13 0.07 -0.01 -0.21 -0.04 0.88 0.68 1d0xA1 THR 629 H 0.06 0.03 0.15 -0.55 8.28 7.97 1d0xA1 THR 629 HA 0.04 0.32 0.61 -0.75 4.39 4.60 1d0xA1 THR 629 HB 0.02 -0.00 0.22 -0.04 4.32 4.51 1d0xA1 THR 629 HG23 0.03 0.05 0.09 -0.04 1.22 1.34 1d0xA1 VAL 630 H 0.03 0.77 0.32 -0.55 8.24 8.80 1d0xA1 VAL 630 HA 0.11 0.11 0.46 -0.75 4.13 4.06 1d0xA1 VAL 630 HB 0.05 -0.03 0.22 -0.04 2.12 2.32 1d0xA1 VAL 630 HG13 0.22 -0.03 -0.03 -0.04 0.97 1.10 1d0xA1 VAL 630 HG23 0.04 0.08 -0.08 -0.04 0.95 0.95 1d0xA1 ALA 631 H 0.08 0.16 -0.01 -0.55 8.40 8.08 1d0xA1 ALA 631 HA 0.29 0.08 0.32 -0.75 4.34 4.27 1d0xA1 ALA 631 HB3 0.13 0.01 -0.00 -0.04 1.41 1.51 1d0xA1 ALA 632 H 0.10 0.09 -0.29 -0.55 8.40 7.75 1d0xA1 ALA 632 HA 0.10 0.08 0.47 -0.75 4.34 4.24 1d0xA1 ALA 632 HB3 0.07 0.05 0.05 -0.04 1.41 1.53 1d0xA1 GLN 633 H 0.11 0.52 -0.30 -0.55 8.47 8.26 1d0xA1 GLN 633 HA 0.08 0.06 0.50 -0.75 4.36 4.24 1d0xA1 GLN 633 HB2 0.08 0.04 0.01 -0.04 2.15 2.24 1d0xA1 GLN 633 HB3 0.11 0.09 0.13 -0.04 2.02 2.30 1d0xA1 GLN 633 HG2 0.10 -0.07 -0.28 -0.04 2.40 2.11 1d0xA1 GLN 633 HG3 0.06 0.01 0.01 -0.04 2.39 2.43 1d0xA1 GLN 633 HE21 0.07 0.02 -0.02 -0.04 6.97 7.01 1d0xA1 GLN 633 HE22 0.13 -0.05 0.00 -0.04 7.69 7.73 1d0xA1 TYR 634 H 0.25 0.58 -0.16 -0.55 8.29 8.41 1d0xA1 TYR 634 HA 0.07 0.02 0.39 -0.75 4.56 4.29 1d0xA1 TYR 634 HB2 0.06 0.05 0.10 -0.04 3.06 3.22 1d0xA1 TYR 634 HB3 0.08 0.06 0.10 -0.04 2.98 3.17 1d0xA1 TYR 634 HD2 0.09 0.03 -0.15 -0.04 7.15 7.07 1d0xA1 TYR 634 HE2 -0.06 0.00 -0.05 -0.04 6.85 6.70 1d0xA1 LYS 635 H 0.23 0.52 -0.21 -0.55 8.42 8.40 1d0xA1 LYS 635 HA 0.33 -0.00 0.41 -0.75 4.32 4.30 1d0xA1 LYS 635 HB2 0.22 -0.02 0.09 -0.04 1.87 2.12 1d0xA1 LYS 635 HB3 0.14 0.10 0.13 -0.04 1.79 2.12 1d0xA1 LYS 635 HG2 0.13 0.01 -0.23 -0.04 1.46 1.33 1d0xA1 LYS 635 HG3 0.28 -0.05 0.02 -0.04 1.46 1.67 1d0xA1 LYS 635 HD2 0.08 -0.04 -0.01 -0.04 1.69 1.68 1d0xA1 LYS 635 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.69 1d0xA1 LYS 635 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 1d0xA1 LYS 635 HE3 0.12 -0.03 -0.02 -0.04 2.99 3.02 1d0xA1 GLU 636 H 0.08 0.47 -0.32 -0.55 8.60 8.29 1d0xA1 GLU 636 HA 0.03 0.03 0.50 -0.75 4.29 4.10 1d0xA1 GLU 636 HB2 0.05 0.05 0.12 -0.04 2.09 2.27 1d0xA1 GLU 636 HB3 0.04 0.10 0.19 -0.04 1.99 2.28 1d0xA1 GLU 636 HG2 0.02 0.00 -0.21 -0.04 2.34 2.11 1d0xA1 GLU 636 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 1d0xA1 GLN 637 H -0.01 0.74 0.01 -0.55 8.47 8.67 1d0xA1 GLN 637 HA -0.01 0.05 0.54 -0.75 4.36 4.18 1d0xA1 GLN 637 HB2 -0.06 0.00 0.09 -0.04 2.15 2.14 1d0xA1 GLN 637 HB3 0.13 -0.04 0.06 -0.04 2.02 2.12 1d0xA1 GLN 637 HG2 0.02 -0.02 0.02 -0.04 2.40 2.38 1d0xA1 GLN 637 HG3 0.03 0.25 0.11 -0.04 2.39 2.74 1d0xA1 GLN 637 HE21 0.00 0.02 0.02 -0.04 6.97 6.98 1d0xA1 GLN 637 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 1d0xA1 LEU 638 H -0.18 0.51 -0.33 -0.55 8.37 7.81 1d0xA1 LEU 638 HA -0.34 0.02 0.45 -0.75 4.35 3.73 1d0xA1 LEU 638 HB2 -0.51 -0.05 0.04 -0.04 1.64 1.08 1d0xA1 LEU 638 HB3 -0.21 0.12 0.12 -0.04 1.64 1.64 1d0xA1 LEU 638 HG -0.30 0.04 -0.31 -0.04 1.64 1.04 1d0xA1 LEU 638 HD13 -0.35 -0.02 0.02 -0.04 0.93 0.54 1d0xA1 LEU 638 HD23 -0.84 -0.01 -0.14 -0.04 0.89 -0.14 1d0xA1 ALA 639 H -0.07 0.51 -0.21 -0.55 8.40 8.09 1d0xA1 ALA 639 HA -0.07 0.01 0.45 -0.75 4.34 3.97 1d0xA1 ALA 639 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1d0xA1 SER 640 H -0.06 0.54 -0.18 -0.55 8.46 8.22 1d0xA1 SER 640 HA -0.04 0.05 0.31 -0.75 4.49 4.06 1d0xA1 SER 640 HB2 -0.04 0.03 -0.00 -0.04 3.95 3.90 1d0xA1 SER 640 HB3 -0.04 -0.03 0.01 -0.04 3.93 3.84 1d0xA1 LEU 641 H -0.14 0.57 -0.17 -0.55 8.37 8.08 1d0xA1 LEU 641 HA -0.28 0.00 0.43 -0.75 4.35 3.75 1d0xA1 LEU 641 HB2 -0.22 -0.01 0.05 -0.04 1.64 1.42 1d0xA1 LEU 641 HB3 -0.29 0.12 0.14 -0.04 1.64 1.57 1d0xA1 LEU 641 HG -0.39 0.02 -0.37 -0.04 1.64 0.85 1d0xA1 LEU 641 HD13 -0.76 -0.02 -0.05 -0.04 0.93 0.06 1d0xA1 LEU 641 HD23 -0.43 -0.02 -0.11 -0.04 0.89 0.29 1d0xA1 MET 642 H -0.20 0.61 -0.21 -0.55 8.47 8.13 1d0xA1 MET 642 HA -0.31 -0.02 0.38 -0.75 4.52 3.81 1d0xA1 MET 642 HB2 -0.11 0.08 0.06 -0.04 2.15 2.14 1d0xA1 MET 642 HB3 -0.12 -0.04 -0.06 -0.04 2.03 1.77 1d0xA1 MET 642 HG2 -0.22 0.29 0.04 -0.04 2.63 2.70 1d0xA1 MET 642 HG3 -0.15 -0.08 -0.04 -0.04 2.56 2.25 1d0xA1 MET 642 HE3 -0.32 0.01 -0.08 -0.04 2.10 1.66 1d0xA1 ALA 643 H -0.10 0.50 -0.42 -0.55 8.40 7.83 1d0xA1 ALA 643 HA -0.01 0.03 0.48 -0.75 4.34 4.08 1d0xA1 ALA 643 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1d0xA1 THR 644 H -0.09 0.51 -0.12 -0.55 8.28 8.03 1d0xA1 THR 644 HA 0.07 0.03 0.31 -0.75 4.39 4.04 1d0xA1 THR 644 HB -0.19 0.07 0.15 -0.04 4.32 4.31 1d0xA1 THR 644 HG23 0.15 -0.02 -0.17 -0.04 1.22 1.13 1d0xA1 LEU 645 H -0.18 0.54 -0.15 -0.55 8.37 8.03 1d0xA1 LEU 645 HA 0.02 -0.04 0.13 -0.75 4.35 3.70 1d0xA1 LEU 645 HB2 -0.55 0.08 0.05 -0.04 1.64 1.18 1d0xA1 LEU 645 HB3 -0.70 -0.04 -0.09 -0.04 1.64 0.76 1d0xA1 LEU 645 HG -0.39 0.21 0.01 -0.04 1.64 1.42 1d0xA1 LEU 645 HD13 -0.45 -0.04 -0.14 -0.04 0.93 0.26 1d0xA1 LEU 645 HD23 -0.08 -0.03 -0.13 -0.04 0.89 0.61 1d0xA1 GLU 646 H -0.02 0.50 -0.43 -0.55 8.60 8.10 1d0xA1 GLU 646 HA 0.34 -0.02 0.42 -0.75 4.29 4.29 1d0xA1 GLU 646 HB2 0.07 0.16 0.14 -0.04 2.09 2.41 1d0xA1 GLU 646 HB3 0.13 -0.09 0.08 -0.04 1.99 2.06 1d0xA1 GLU 646 HG2 0.06 0.02 0.06 -0.04 2.34 2.45 1d0xA1 GLU 646 HG3 0.08 -0.09 -0.02 -0.04 2.34 2.27 1d0xA1 THR 647 H 0.10 0.54 -0.37 -0.55 8.28 8.01 1d0xA1 THR 647 HA 0.09 0.07 0.67 -0.75 4.39 4.47 1d0xA1 THR 647 HB 0.10 -0.09 0.16 -0.04 4.32 4.45 1d0xA1 THR 647 HG23 0.09 0.02 0.00 -0.04 1.22 1.28 1d0xA1 THR 648 H 0.14 0.57 -0.33 -0.55 8.28 8.10 1d0xA1 THR 648 HA 0.02 0.23 0.84 -0.75 4.39 4.72 1d0xA1 THR 648 HB 0.05 -0.14 -0.35 -0.04 4.32 3.84 1d0xA1 THR 648 HG23 0.20 0.01 -0.36 -0.04 1.22 1.02 1d0xA1 ASN 649 H 0.00 0.63 0.32 -0.55 8.53 8.94 1d0xA1 ASN 649 HA -0.03 0.14 0.78 -0.75 4.76 4.90 1d0xA1 ASN 649 HB2 0.00 0.01 0.07 -0.04 2.88 2.93 1d0xA1 ASN 649 HB3 0.02 0.02 0.18 -0.04 2.79 2.97 1d0xA1 ASN 649 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.94 1d0xA1 ASN 649 HD22 0.13 -0.02 -0.02 -0.04 7.74 7.79 1d0xA1 PRO 650 HA -0.20 0.18 0.91 -0.51 4.44 4.82 1d0xA1 PRO 650 HB2 -0.78 -0.05 -0.12 -0.04 2.28 1.29 1d0xA1 PRO 650 HB3 0.04 0.04 -0.05 -0.04 2.02 2.01 1d0xA1 PRO 650 HG2 -0.97 -0.04 -0.03 -0.04 2.03 0.95 1d0xA1 PRO 650 HG3 -0.68 0.04 -0.00 -0.04 2.03 1.35 1d0xA1 PRO 650 HD2 -0.44 0.02 0.23 -0.04 3.68 3.45 1d0xA1 PRO 650 HD3 -0.21 0.33 0.20 -0.04 3.65 3.93 1d0xA1 HIS 651 H -0.30 0.47 0.40 -0.55 8.41 8.43 1d0xA1 HIS 651 HA -0.06 0.14 0.83 -0.75 4.63 4.79 1d0xA1 HIS 651 HB2 -0.03 -0.08 0.12 -0.04 3.26 3.24 1d0xA1 HIS 651 HB3 0.03 -0.05 0.02 -0.04 3.20 3.17 1d0xA1 HIS 651 HD2 -0.03 0.13 0.02 -0.04 6.97 7.05 1d0xA1 HIS 651 HE1 0.01 -0.02 -0.15 -0.04 7.75 7.54 1d0xA1 PHE 652 H 0.32 0.31 0.22 -0.55 8.34 8.64 1d0xA1 PHE 652 HA 0.22 0.21 1.16 -0.75 4.62 5.46 1d0xA1 PHE 652 HB2 0.25 0.04 0.11 -0.04 3.15 3.51 1d0xA1 PHE 652 HB3 0.42 0.01 -0.06 -0.04 3.06 3.38 1d0xA1 PHE 652 HD2 0.20 0.04 -0.05 -0.04 7.28 7.43 1d0xA1 PHE 652 HE2 0.08 0.04 -0.11 -0.04 7.38 7.35 1d0xA1 PHE 652 HZ -0.27 0.05 -0.16 -0.04 7.32 6.90 1d0xA1 VAL 653 H 0.24 0.78 0.39 -0.55 8.24 9.10 1d0xA1 VAL 653 HA 0.22 0.26 1.03 -0.75 4.13 4.88 1d0xA1 VAL 653 HB 0.12 -0.06 0.19 -0.04 2.12 2.33 1d0xA1 VAL 653 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.85 1d0xA1 VAL 653 HG23 0.13 -0.00 -0.17 -0.04 0.95 0.86 1d0xA1 ARG 654 H 0.09 0.60 0.29 -0.55 8.46 8.89 1d0xA1 ARG 654 HA -0.01 0.19 0.99 -0.75 4.34 4.75 1d0xA1 ARG 654 HB2 -0.15 -0.03 0.21 -0.04 1.90 1.88 1d0xA1 ARG 654 HB3 -0.17 -0.02 0.01 -0.04 1.80 1.58 1d0xA1 ARG 654 HG2 -0.37 0.01 -0.13 -0.04 1.67 1.13 1d0xA1 ARG 654 HG3 -0.76 -0.04 -0.06 -0.04 1.67 0.77 1d0xA1 ARG 654 HD2 -0.08 0.01 0.01 -0.04 3.22 3.11 1d0xA1 ARG 654 HD3 0.07 -0.00 -0.33 -0.04 3.22 2.92 1d0xA1 CYS 655 H 0.00 0.56 0.24 -0.55 8.50 8.76 1d0xA1 CYS 655 HA -0.02 0.26 0.76 -0.75 4.58 4.83 1d0xA1 CYS 655 HB2 -0.01 -0.07 -0.12 -0.04 2.97 2.74 1d0xA1 CYS 655 HB3 -0.03 0.15 -0.32 -0.04 2.97 2.73 1d0xA1 ILE 656 H -0.07 0.76 0.48 -0.55 8.25 8.87 1d0xA1 ILE 656 HA -0.04 -0.05 0.85 -0.75 4.18 4.19 1d0xA1 ILE 656 HB -0.08 0.08 0.02 -0.04 1.89 1.88 1d0xA1 ILE 656 HG12 -0.05 -0.07 -0.09 -0.04 1.49 1.24 1d0xA1 ILE 656 HG13 -0.06 0.09 -0.71 -0.04 1.21 0.49 1d0xA1 ILE 656 HG23 -0.07 -0.02 -0.21 -0.04 0.93 0.60 1d0xA1 ILE 656 HD13 -0.07 0.00 -0.16 -0.04 0.88 0.62 1d0xA1 ILE 657 H -0.01 0.07 0.15 -0.55 8.25 7.91 1d0xA1 ILE 657 HA -0.06 0.22 0.91 -0.75 4.18 4.50 1d0xA1 ILE 657 HB 0.14 0.10 0.07 -0.04 1.89 2.16 1d0xA1 ILE 657 HG12 0.03 -0.10 0.10 -0.04 1.49 1.47 1d0xA1 ILE 657 HG13 0.03 -0.03 -0.07 -0.04 1.21 1.10 1d0xA1 ILE 657 HG23 0.11 0.04 -0.23 -0.04 0.93 0.81 1d0xA1 ILE 657 HD13 0.06 0.04 -0.05 -0.04 0.88 0.90 1d0xA1 PRO 658 HA -0.11 0.08 0.49 -0.51 4.44 4.39 1d0xA1 PRO 658 HB2 0.00 0.10 -0.15 -0.04 2.28 2.19 1d0xA1 PRO 658 HB3 -0.34 0.04 0.00 -0.04 2.02 1.68 1d0xA1 PRO 658 HG2 0.35 0.01 0.01 -0.04 2.03 2.36 1d0xA1 PRO 658 HG3 0.07 0.40 0.05 -0.04 2.03 2.51 1d0xA1 PRO 658 HD2 0.21 0.03 0.24 -0.04 3.68 4.12 1d0xA1 PRO 658 HD3 -0.19 0.20 0.30 -0.04 3.65 3.92 1d0xA1 ASN 659 H 0.14 0.36 0.02 -0.55 8.53 8.50 1d0xA1 ASN 659 HA 0.02 0.03 0.52 -0.75 4.76 4.58 1d0xA1 ASN 659 HB2 0.02 -0.13 0.17 -0.04 2.88 2.89 1d0xA1 ASN 659 HB3 0.04 0.31 0.06 -0.04 2.79 3.16 1d0xA1 ASN 659 HD21 0.16 0.42 -0.00 -0.04 7.03 7.57 1d0xA1 ASN 659 HD22 0.10 0.61 -0.07 -0.04 7.74 8.34 1d0xA1 ASN 660 H 0.00 0.17 0.14 -0.55 8.53 8.30 1d0xA1 ASN 660 HA 0.02 0.24 0.82 -0.75 4.76 5.08 1d0xA1 ASN 660 HB2 -0.01 0.01 0.12 -0.04 2.88 2.96 1d0xA1 ASN 660 HB3 -0.01 0.05 0.20 -0.04 2.79 2.99 1d0xA1 ASN 660 HD21 0.00 0.03 -0.02 -0.04 7.03 6.99 1d0xA1 ASN 660 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1d0xA1 LYS 661 H -0.03 0.04 -0.32 -0.55 8.42 7.55 1d0xA1 LYS 661 HA -0.09 0.30 0.94 -0.75 4.32 4.72 1d0xA1 LYS 661 HB2 -0.06 -0.01 -0.04 -0.04 1.87 1.71 1d0xA1 LYS 661 HB3 -0.08 0.07 0.11 -0.04 1.79 1.86 1d0xA1 LYS 661 HG2 -0.04 0.05 -0.03 -0.04 1.46 1.41 1d0xA1 LYS 661 HG3 -0.04 -0.03 -0.23 -0.04 1.46 1.13 1d0xA1 LYS 661 HD2 -0.01 -0.14 -0.01 -0.04 1.69 1.48 1d0xA1 LYS 661 HD3 -0.02 0.09 -0.03 -0.04 1.68 1.67 1d0xA1 LYS 661 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.96 1d0xA1 LYS 661 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1d0xA1 GLN 662 H -0.23 0.13 -0.16 -0.55 8.47 7.66 1d0xA1 GLN 662 HA -1.86 0.02 0.29 -0.75 4.36 2.07 1d0xA1 GLN 662 HB2 -0.33 0.17 -0.14 -0.04 2.15 1.81 1d0xA1 GLN 662 HB3 -0.64 -0.04 0.18 -0.04 2.02 1.48 1d0xA1 GLN 662 HG2 -0.32 0.01 0.01 -0.04 2.40 2.06 1d0xA1 GLN 662 HG3 -0.22 -0.01 -0.22 -0.04 2.39 1.90 1d0xA1 GLN 662 HE21 -0.06 -0.16 -0.09 -0.04 6.97 6.62 1d0xA1 GLN 662 HE22 -0.13 0.02 -0.01 -0.04 7.69 7.52 1d0xA1 LEU 663 H -0.17 -0.07 -0.30 -0.55 8.37 7.27 1d0xA1 LEU 663 HA -0.09 0.26 0.89 -0.75 4.35 4.65 1d0xA1 LEU 663 HB2 0.01 -0.13 -0.10 -0.04 1.64 1.38 1d0xA1 LEU 663 HB3 0.01 0.18 -0.09 -0.04 1.64 1.70 1d0xA1 LEU 663 HG -0.09 0.08 -0.25 -0.04 1.64 1.34 1d0xA1 LEU 663 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.79 1d0xA1 LEU 663 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.79 1d0xA1 PRO 664 HA 0.23 0.21 0.48 -0.51 4.44 4.85 1d0xA1 PRO 664 HB2 0.05 -0.04 0.02 -0.04 2.28 2.27 1d0xA1 PRO 664 HB3 0.11 0.21 -0.03 -0.04 2.02 2.26 1d0xA1 PRO 664 HG2 0.04 -0.03 0.02 -0.04 2.03 2.02 1d0xA1 PRO 664 HG3 0.05 0.02 0.09 -0.04 2.03 2.15 1d0xA1 PRO 664 HD2 0.03 0.01 0.23 -0.04 3.68 3.91 1d0xA1 PRO 664 HD3 0.07 0.24 0.25 -0.04 3.65 4.17 1d0xA1 ALA 665 H 0.13 0.22 0.13 -0.55 8.40 8.34 1d0xA1 ALA 665 HA 0.12 0.04 0.27 -0.75 4.34 4.02 1d0xA1 ALA 665 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 1d0xA1 LYS 666 H 0.22 0.14 -0.46 -0.55 8.42 7.77 1d0xA1 LYS 666 HA 0.09 0.23 0.96 -0.75 4.32 4.84 1d0xA1 LYS 666 HB2 0.08 0.15 -0.35 -0.04 1.87 1.72 1d0xA1 LYS 666 HB3 0.06 -0.15 0.05 -0.04 1.79 1.71 1d0xA1 LYS 666 HG2 0.05 0.17 -0.13 -0.04 1.46 1.50 1d0xA1 LYS 666 HG3 0.03 -0.04 -0.12 -0.04 1.46 1.29 1d0xA1 LYS 666 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.56 1d0xA1 LYS 666 HD3 0.03 -0.09 -0.11 -0.04 1.68 1.47 1d0xA1 LYS 666 HE2 0.04 0.13 0.02 -0.04 2.99 3.13 1d0xA1 LYS 666 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 1d0xA1 LEU 667 H 0.10 0.23 -0.08 -0.55 8.37 8.07 1d0xA1 LEU 667 HA -0.07 0.16 0.62 -0.75 4.35 4.30 1d0xA1 LEU 667 HB2 -0.27 0.03 -0.01 -0.04 1.64 1.35 1d0xA1 LEU 667 HB3 0.01 -0.00 0.13 -0.04 1.64 1.73 1d0xA1 LEU 667 HG 0.06 -0.02 -0.21 -0.04 1.64 1.43 1d0xA1 LEU 667 HD13 -0.77 0.01 -0.07 -0.04 0.93 0.05 1d0xA1 LEU 667 HD23 -0.30 0.00 -0.10 -0.04 0.89 0.46 1d0xA1 GLU 668 H 0.01 0.82 0.38 -0.55 8.60 9.26 1d0xA1 GLU 668 HA 0.01 0.06 0.72 -0.75 4.29 4.32 1d0xA1 GLU 668 HB2 -0.01 0.16 0.34 -0.04 2.09 2.54 1d0xA1 GLU 668 HB3 -0.03 -0.22 0.12 -0.04 1.99 1.81 1d0xA1 GLU 668 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1d0xA1 GLU 668 HG3 0.02 0.11 -0.21 -0.04 2.34 2.21 1d0xA1 ASP 669 H -0.10 0.26 0.21 -0.55 8.40 8.22 1d0xA1 ASP 669 HA -1.05 0.12 0.32 -0.75 4.63 3.26 1d0xA1 ASP 669 HB2 -0.45 0.13 -0.05 -0.04 2.71 2.31 1d0xA1 ASP 669 HB3 -0.76 0.07 0.17 -0.04 2.70 2.14 1d0xA1 LYS 670 H -0.15 0.10 -0.18 -0.55 8.42 7.64 1d0xA1 LYS 670 HA -0.16 0.11 0.56 -0.75 4.32 4.07 1d0xA1 LYS 670 HB2 -0.08 0.02 -0.00 -0.04 1.87 1.77 1d0xA1 LYS 670 HB3 -0.08 0.06 0.00 -0.04 1.79 1.73 1d0xA1 LYS 670 HG2 -0.12 -0.03 -0.01 -0.04 1.46 1.27 1d0xA1 LYS 670 HG3 -0.08 0.09 -0.00 -0.04 1.46 1.42 1d0xA1 LYS 670 HD2 -0.11 0.12 -0.00 -0.04 1.69 1.66 1d0xA1 LYS 670 HD3 -0.15 -0.06 -0.12 -0.04 1.68 1.30 1d0xA1 LYS 670 HE2 -0.14 -0.44 0.17 -0.04 2.99 2.53 1d0xA1 LYS 670 HE3 -0.09 0.21 0.04 -0.04 2.99 3.11 1d0xA1 VAL 671 H -0.09 0.06 -0.25 -0.55 8.24 7.41 1d0xA1 VAL 671 HA -0.04 0.05 0.37 -0.75 4.13 3.75 1d0xA1 VAL 671 HB -0.03 0.22 0.12 -0.04 2.12 2.39 1d0xA1 VAL 671 HG13 -0.00 -0.01 -0.27 -0.04 0.97 0.65 1d0xA1 VAL 671 HG23 -0.02 -0.05 0.04 -0.04 0.95 0.88 1d0xA1 VAL 672 H -0.10 0.56 -0.14 -0.55 8.24 8.02 1d0xA1 VAL 672 HA -0.03 0.09 0.38 -0.75 4.13 3.82 1d0xA1 VAL 672 HB -0.01 0.03 0.07 -0.04 2.12 2.17 1d0xA1 VAL 672 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.88 1d0xA1 VAL 672 HG23 0.02 0.05 -0.01 -0.04 0.95 0.96 1d0xA1 LEU 673 H -0.21 0.68 0.03 -0.55 8.37 8.33 1d0xA1 LEU 673 HA -0.05 0.01 0.37 -0.75 4.35 3.92 1d0xA1 LEU 673 HB2 -0.14 0.05 0.12 -0.04 1.64 1.63 1d0xA1 LEU 673 HB3 -0.07 -0.04 0.00 -0.04 1.64 1.50 1d0xA1 LEU 673 HG -0.25 -0.03 0.07 -0.04 1.64 1.39 1d0xA1 LEU 673 HD13 -0.28 0.03 0.03 -0.04 0.93 0.67 1d0xA1 LEU 673 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 1d0xA1 ASP 674 H -0.07 0.45 -0.38 -0.55 8.40 7.85 1d0xA1 ASP 674 HA -0.05 0.03 0.47 -0.75 4.63 4.33 1d0xA1 ASP 674 HB2 -0.05 -0.03 0.08 -0.04 2.71 2.67 1d0xA1 ASP 674 HB3 -0.04 0.21 0.13 -0.04 2.70 2.95 1d0xA1 GLN 675 H -0.03 0.44 -0.14 -0.55 8.47 8.19 1d0xA1 GLN 675 HA -0.01 0.03 0.49 -0.75 4.36 4.12 1d0xA1 GLN 675 HB2 -0.03 0.19 0.21 -0.04 2.15 2.48 1d0xA1 GLN 675 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.97 1d0xA1 GLN 675 HG2 0.00 -0.10 0.11 -0.04 2.40 2.37 1d0xA1 GLN 675 HG3 -0.01 0.11 0.12 -0.04 2.39 2.57 1d0xA1 GLN 675 HE21 -0.01 0.42 0.04 -0.04 6.97 7.37 1d0xA1 GLN 675 HE22 -0.02 0.49 -0.06 -0.04 7.69 8.05 1d0xA1 LEU 676 H -0.03 0.47 -0.14 -0.55 8.37 8.13 1d0xA1 LEU 676 HA -0.07 -0.00 0.34 -0.75 4.35 3.86 1d0xA1 LEU 676 HB2 -0.02 0.11 0.08 -0.04 1.64 1.78 1d0xA1 LEU 676 HB3 -0.02 -0.12 -0.02 -0.04 1.64 1.44 1d0xA1 LEU 676 HG -0.02 0.19 -0.02 -0.04 1.64 1.75 1d0xA1 LEU 676 HD13 0.04 -0.00 -0.15 -0.04 0.93 0.78 1d0xA1 LEU 676 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.67 1d0xA1 ARG 677 H -0.03 0.62 -0.19 -0.55 8.46 8.31 1d0xA1 ARG 677 HA -0.02 -0.07 0.48 -0.75 4.34 3.98 1d0xA1 ARG 677 HB2 -0.04 0.11 0.21 -0.04 1.90 2.13 1d0xA1 ARG 677 HB3 -0.06 0.01 0.04 -0.04 1.80 1.75 1d0xA1 ARG 677 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1d0xA1 ARG 677 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.60 1d0xA1 ARG 677 HD2 -0.05 -0.00 -0.05 -0.04 3.22 3.08 1d0xA1 ARG 677 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.11 1d0xA1 CYS 678 H -0.01 0.47 -0.18 -0.55 8.50 8.23 1d0xA1 CYS 678 HA 0.00 0.14 0.39 -0.75 4.58 4.37 1d0xA1 CYS 678 HB2 0.03 0.03 0.12 -0.04 2.97 3.11 1d0xA1 CYS 678 HB3 0.06 -0.14 0.04 -0.04 2.97 2.88 1d0xA1 ASN 679 H 0.01 0.44 -0.14 -0.55 8.53 8.29 1d0xA1 ASN 679 HA 0.10 0.19 0.95 -0.75 4.76 5.24 1d0xA1 ASN 679 HB2 -0.10 -0.02 0.16 -0.04 2.88 2.88 1d0xA1 ASN 679 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.76 1d0xA1 ASN 679 HD21 -0.14 -0.03 -0.16 -0.04 7.03 6.66 1d0xA1 ASN 679 HD22 -0.10 0.01 -0.08 -0.04 7.74 7.53 1d0xA1 GLY 680 H 0.13 0.30 -0.48 -0.55 8.43 7.85 1d0xA1 GLY 680 HA2 0.22 0.02 0.26 -0.51 4.01 4.00 1d0xA1 GLY 680 HA3 -0.07 0.20 0.52 -0.51 4.01 4.16 1d0xA1 VAL 681 H -0.22 0.17 -0.24 -0.55 8.24 7.40 1d0xA1 VAL 681 HA -0.05 0.10 0.43 -0.75 4.13 3.87 1d0xA1 VAL 681 HB -0.15 -0.02 0.12 -0.04 2.12 2.03 1d0xA1 VAL 681 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 1d0xA1 VAL 681 HG23 -0.61 0.03 -0.06 -0.04 0.95 0.26 1d0xA1 LEU 682 H -0.00 0.40 -0.06 -0.55 8.37 8.16 1d0xA1 LEU 682 HA 0.05 0.10 0.35 -0.75 4.35 4.09 1d0xA1 LEU 682 HB2 0.02 0.04 -0.06 -0.04 1.64 1.60 1d0xA1 LEU 682 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 1d0xA1 LEU 682 HG -0.01 -0.01 -0.27 -0.04 1.64 1.31 1d0xA1 LEU 682 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.81 1d0xA1 LEU 682 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 1d0xA1 GLU 683 H 0.09 0.12 -0.32 -0.55 8.60 7.94 1d0xA1 GLU 683 HA 0.08 0.08 0.51 -0.75 4.29 4.21 1d0xA1 GLU 683 HB2 0.13 0.03 0.08 -0.04 2.09 2.29 1d0xA1 GLU 683 HB3 0.23 0.08 0.07 -0.04 1.99 2.32 1d0xA1 GLU 683 HG2 0.14 -0.04 -0.09 -0.04 2.34 2.32 1d0xA1 GLU 683 HG3 0.10 0.01 0.02 -0.04 2.34 2.43 1d0xA1 GLY 684 H 0.18 0.55 -0.13 -0.55 8.43 8.49 1d0xA1 GLY 684 HA2 0.22 0.02 0.36 -0.51 4.01 4.09 1d0xA1 GLY 684 HA3 0.27 0.09 0.30 -0.51 4.01 4.16 1d0xA1 ILE 685 H 0.13 0.33 -0.39 -0.55 8.25 7.77 1d0xA1 ILE 685 HA 0.10 0.02 0.44 -0.75 4.18 3.99 1d0xA1 ILE 685 HB 0.08 0.04 0.13 -0.04 1.89 2.09 1d0xA1 ILE 685 HG12 0.11 -0.03 -0.07 -0.04 1.49 1.45 1d0xA1 ILE 685 HG13 0.14 0.10 -0.00 -0.04 1.21 1.41 1d0xA1 ILE 685 HG23 0.06 -0.00 -0.12 -0.04 0.93 0.83 1d0xA1 ILE 685 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.79 1d0xA1 ARG 686 H 0.08 0.53 -0.12 -0.55 8.46 8.40 1d0xA1 ARG 686 HA 0.05 -0.00 0.35 -0.75 4.34 3.99 1d0xA1 ARG 686 HB2 0.07 0.05 0.29 -0.04 1.90 2.26 1d0xA1 ARG 686 HB3 0.05 -0.02 -0.00 -0.04 1.80 1.79 1d0xA1 ARG 686 HG2 0.04 -0.03 0.05 -0.04 1.67 1.70 1d0xA1 ARG 686 HG3 0.04 0.03 0.06 -0.04 1.67 1.77 1d0xA1 ARG 686 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1d0xA1 ARG 686 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1d0xA1 ILE 687 H 0.09 0.56 -0.24 -0.55 8.25 8.11 1d0xA1 ILE 687 HA 0.06 -0.01 0.33 -0.75 4.18 3.80 1d0xA1 ILE 687 HB 0.10 0.16 0.12 -0.04 1.89 2.24 1d0xA1 ILE 687 HG12 0.08 -0.04 -0.02 -0.04 1.49 1.48 1d0xA1 ILE 687 HG13 0.09 -0.01 0.02 -0.04 1.21 1.27 1d0xA1 ILE 687 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.74 1d0xA1 ILE 687 HD13 0.13 -0.02 -0.09 -0.04 0.88 0.86 1d0xA1 THR 688 H 0.08 0.44 -0.15 -0.55 8.28 8.11 1d0xA1 THR 688 HA 0.07 0.01 0.49 -0.75 4.39 4.20 1d0xA1 THR 688 HB 0.08 0.06 0.21 -0.04 4.32 4.63 1d0xA1 THR 688 HG23 0.07 -0.02 -0.09 -0.04 1.22 1.14 1d0xA1 ARG 689 H 0.06 0.72 -0.02 -0.55 8.46 8.66 1d0xA1 ARG 689 HA 0.04 -0.02 0.36 -0.75 4.34 3.96 1d0xA1 ARG 689 HB2 0.05 -0.09 0.11 -0.04 1.90 1.93 1d0xA1 ARG 689 HB3 0.05 0.22 0.17 -0.04 1.80 2.20 1d0xA1 ARG 689 HG2 0.04 0.05 -0.16 -0.04 1.67 1.56 1d0xA1 ARG 689 HG3 0.04 -0.05 -0.02 -0.04 1.67 1.60 1d0xA1 ARG 689 HD2 0.07 -0.14 -0.03 -0.04 3.22 3.07 1d0xA1 ARG 689 HD3 0.06 0.03 -0.04 -0.04 3.22 3.23 1d0xA1 LYS 690 H 0.04 0.28 -0.55 -0.55 8.42 7.64 1d0xA1 LYS 690 HA 0.01 -0.01 0.46 -0.75 4.32 4.03 1d0xA1 LYS 690 HB2 0.03 0.23 0.09 -0.04 1.87 2.17 1d0xA1 LYS 690 HB3 0.02 -0.08 0.05 -0.04 1.79 1.73 1d0xA1 LYS 690 HG2 0.03 -0.09 0.02 -0.04 1.46 1.38 1d0xA1 LYS 690 HG3 0.04 0.37 0.08 -0.04 1.46 1.91 1d0xA1 LYS 690 HD2 0.03 -0.07 0.00 -0.04 1.69 1.61 1d0xA1 LYS 690 HD3 0.04 -0.07 -0.06 -0.04 1.68 1.54 1d0xA1 LYS 690 HE2 0.04 0.23 0.08 -0.04 2.99 3.30 1d0xA1 LYS 690 HE3 0.03 -0.03 0.00 -0.04 2.99 2.96 1d0xA1 GLY 691 H 0.05 0.36 -0.25 -0.55 8.43 8.04 1d0xA1 GLY 691 HA2 -0.01 0.13 0.77 -0.51 4.01 4.38 1d0xA1 GLY 691 HA3 0.16 -0.09 0.35 -0.51 4.01 3.92 1d0xA1 PHE 692 H 0.37 0.12 -0.05 -0.55 8.34 8.22 1d0xA1 PHE 692 HA 0.12 0.19 0.60 -0.75 4.62 4.78 1d0xA1 PHE 692 HB2 0.43 -0.04 0.01 -0.04 3.15 3.50 1d0xA1 PHE 692 HB3 0.15 -0.02 -0.09 -0.04 3.06 3.06 1d0xA1 PHE 692 HD2 0.21 -0.09 -0.48 -0.04 7.28 6.88 1d0xA1 PHE 692 HE2 0.06 -0.04 -0.31 -0.04 7.38 7.05 1d0xA1 PHE 692 HZ 0.01 0.11 -0.11 -0.04 7.32 7.29 1d0xA1 PRO 693 HA 0.06 -0.03 0.33 -0.51 4.44 4.29 1d0xA1 PRO 693 HB2 0.05 0.13 -0.17 -0.04 2.28 2.25 1d0xA1 PRO 693 HB3 0.05 -0.09 -0.15 -0.04 2.02 1.79 1d0xA1 PRO 693 HG2 0.04 0.01 -0.05 -0.04 2.03 1.98 1d0xA1 PRO 693 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1d0xA1 PRO 693 HD2 -0.01 0.14 0.09 -0.04 3.68 3.85 1d0xA1 PRO 693 HD3 0.02 0.20 -0.44 -0.04 3.65 3.39 1d0xA1 ASN 694 H 0.09 0.54 -0.11 -0.55 8.53 8.50 1d0xA1 ASN 694 HA 0.04 0.21 0.86 -0.75 4.76 5.11 1d0xA1 ASN 694 HB2 0.21 0.05 0.09 -0.04 2.88 3.19 1d0xA1 ASN 694 HB3 0.19 -0.09 -0.05 -0.04 2.79 2.80 1d0xA1 ASN 694 HD21 0.07 0.30 -0.66 -0.04 7.03 6.71 1d0xA1 ASN 694 HD22 0.08 0.28 -0.16 -0.04 7.74 7.89 1d0xA1 ARG 695 H -0.04 0.24 0.08 -0.55 8.46 8.19 1d0xA1 ARG 695 HA -0.29 0.28 0.84 -0.75 4.34 4.42 1d0xA1 ARG 695 HB2 -0.31 -0.03 0.03 -0.04 1.90 1.55 1d0xA1 ARG 695 HB3 -0.66 -0.07 -0.10 -0.04 1.80 0.93 1d0xA1 ARG 695 HG2 -2.15 -0.06 -0.15 -0.04 1.67 -0.73 1d0xA1 ARG 695 HG3 -0.46 -0.01 -1.23 -0.04 1.67 -0.07 1d0xA1 ARG 695 HD2 -0.28 -0.06 -0.12 -0.04 3.22 2.72 1d0xA1 ARG 695 HD3 -0.72 -0.10 -0.12 -0.04 3.22 2.24 1d0xA1 ILE 696 H -0.08 0.83 0.25 -0.55 8.25 8.71 1d0xA1 ILE 696 HA 0.01 0.20 1.07 -0.75 4.18 4.70 1d0xA1 ILE 696 HB 0.17 -0.01 0.03 -0.04 1.89 2.03 1d0xA1 ILE 696 HG12 0.19 0.03 -0.11 -0.04 1.49 1.56 1d0xA1 ILE 696 HG13 0.10 0.13 -0.45 -0.04 1.21 0.95 1d0xA1 ILE 696 HG23 0.19 0.04 -0.12 -0.04 0.93 1.00 1d0xA1 ILE 696 HD13 0.27 0.02 -0.20 -0.04 0.88 0.93 1d0xA1 ILE 697 H 0.01 0.18 0.17 -0.55 8.25 8.06 1d0xA1 ILE 697 HA -0.08 0.35 0.64 -0.75 4.18 4.33 1d0xA1 ILE 697 HB 0.05 -0.05 0.19 -0.04 1.89 2.03 1d0xA1 ILE 697 HG12 0.02 0.03 0.08 -0.04 1.49 1.57 1d0xA1 ILE 697 HG13 0.03 0.02 0.05 -0.04 1.21 1.27 1d0xA1 ILE 697 HG23 0.08 -0.03 -0.04 -0.04 0.93 0.90 1d0xA1 ILE 697 HD13 0.00 0.02 -0.06 -0.04 0.88 0.81 1d0xA1 TYR 698 H -0.10 0.47 0.24 -0.55 8.29 8.36 1d0xA1 TYR 698 HA 0.13 0.08 0.28 -0.75 4.56 4.30 1d0xA1 TYR 698 HB2 0.08 -0.02 0.02 -0.04 3.06 3.10 1d0xA1 TYR 698 HB3 0.11 0.00 -0.46 -0.04 2.98 2.60 1d0xA1 TYR 698 HD2 0.08 0.03 -0.07 -0.04 7.15 7.14 1d0xA1 TYR 698 HE2 0.05 0.15 -0.23 -0.04 6.85 6.79 1d0xA1 ALA 699 H 0.19 0.14 -0.09 -0.55 8.40 8.10 1d0xA1 ALA 699 HA 0.14 0.06 0.43 -0.75 4.34 4.21 1d0xA1 ALA 699 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 1d0xA1 ASP 700 H 0.11 0.12 -0.27 -0.55 8.40 7.80 1d0xA1 ASP 700 HA 0.05 0.05 0.39 -0.75 4.63 4.37 1d0xA1 ASP 700 HB2 0.11 0.26 0.19 -0.04 2.71 3.23 1d0xA1 ASP 700 HB3 0.08 0.02 0.02 -0.04 2.70 2.78 1d0xA1 PHE 701 H 0.29 0.41 -0.20 -0.55 8.34 8.28 1d0xA1 PHE 701 HA 0.23 0.04 0.38 -0.75 4.62 4.51 1d0xA1 PHE 701 HB2 0.16 -0.04 -0.03 -0.04 3.15 3.20 1d0xA1 PHE 701 HB3 0.19 0.16 0.11 -0.04 3.06 3.47 1d0xA1 PHE 701 HD2 0.24 -0.00 -0.15 -0.04 7.28 7.33 1d0xA1 PHE 701 HE2 -0.10 0.02 -0.09 -0.04 7.38 7.17 1d0xA1 PHE 701 HZ -0.14 0.04 -0.11 -0.04 7.32 7.06 1d0xA1 VAL 702 H 0.27 0.42 -0.07 -0.55 8.24 8.31 1d0xA1 VAL 702 HA 0.14 -0.03 0.28 -0.75 4.13 3.77 1d0xA1 VAL 702 HB 0.10 0.13 0.09 -0.04 2.12 2.39 1d0xA1 VAL 702 HG13 0.10 -0.03 -0.12 -0.04 0.97 0.88 1d0xA1 VAL 702 HG23 0.24 0.02 -0.05 -0.04 0.95 1.11 1d0xA1 LYS 703 H 0.04 0.64 -0.08 -0.55 8.42 8.46 1d0xA1 LYS 703 HA -0.07 0.03 0.53 -0.75 4.32 4.06 1d0xA1 LYS 703 HB2 -0.05 -0.09 0.10 -0.04 1.87 1.79 1d0xA1 LYS 703 HB3 -0.00 0.16 0.17 -0.04 1.79 2.07 1d0xA1 LYS 703 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 1d0xA1 LYS 703 HG3 -0.05 0.06 -0.34 -0.04 1.46 1.09 1d0xA1 LYS 703 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 1d0xA1 LYS 703 HD3 -0.04 -0.06 -0.00 -0.04 1.68 1.53 1d0xA1 LYS 703 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1d0xA1 LYS 703 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1d0xA1 ARG 704 H -0.18 0.31 -0.40 -0.55 8.46 7.63 1d0xA1 ARG 704 HA -0.18 0.04 0.54 -0.75 4.34 3.98 1d0xA1 ARG 704 HB2 -0.35 0.02 0.05 -0.04 1.90 1.58 1d0xA1 ARG 704 HB3 -1.24 0.06 0.02 -0.04 1.80 0.59 1d0xA1 ARG 704 HG2 -0.56 -0.02 -0.04 -0.04 1.67 1.01 1d0xA1 ARG 704 HG3 -0.22 -0.03 0.03 -0.04 1.67 1.41 1d0xA1 ARG 704 HD2 -0.21 0.00 -0.03 -0.04 3.22 2.94 1d0xA1 ARG 704 HD3 -0.46 -0.00 -0.05 -0.04 3.22 2.67 1d0xA1 TYR 705 H -0.35 0.63 0.18 -0.55 8.29 8.20 1d0xA1 TYR 705 HA -0.40 0.24 1.06 -0.75 4.56 4.71 1d0xA1 TYR 705 HB2 -0.88 0.02 0.01 -0.04 3.06 2.17 1d0xA1 TYR 705 HB3 -0.35 -0.02 0.10 -0.04 2.98 2.66 1d0xA1 TYR 705 HD2 -1.10 0.08 -0.01 -0.04 7.15 6.08 1d0xA1 TYR 705 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1d0xA1 TYR 706 H 0.17 0.54 -0.15 -0.55 8.29 8.30 1d0xA1 TYR 706 HA -0.00 -0.04 0.33 -0.75 4.56 4.09 1d0xA1 TYR 706 HB2 -0.02 0.07 -0.38 -0.04 3.06 2.69 1d0xA1 TYR 706 HB3 -0.03 0.26 -0.04 -0.04 2.98 3.13 1d0xA1 TYR 706 HD2 -0.07 0.31 0.01 -0.04 7.15 7.37 1d0xA1 TYR 706 HE2 -0.05 0.01 0.06 -0.04 6.85 6.83 1d0xA1 LEU 707 H -0.73 0.16 -0.32 -0.55 8.37 6.93 1d0xA1 LEU 707 HA -0.45 0.07 0.34 -0.75 4.35 3.56 1d0xA1 LEU 708 H -0.21 0.45 -0.54 -0.55 8.37 7.52 1d0xA1 LEU 708 HA -0.15 0.13 0.77 -0.75 4.35 4.35 1d0xA1 LEU 708 HB2 -0.06 0.08 0.08 -0.04 1.64 1.70 1d0xA1 LEU 708 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.60 1d0xA1 LEU 708 HG -0.37 -0.14 -0.05 -0.04 1.64 1.03 1d0xA1 LEU 708 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1d0xA1 LEU 708 HD23 -0.27 -0.02 -0.27 -0.04 0.89 0.29 1d0xA1 ALA 709 H -0.11 0.36 -0.02 -0.55 8.40 8.09 1d0xA1 ALA 709 HA -0.53 0.25 0.86 -0.75 4.34 4.17 1d0xA1 ALA 709 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.29 1d0xA1 PRO 710 HA -0.12 0.09 0.41 -0.51 4.44 4.31 1d0xA1 PRO 710 HB2 -0.06 -0.01 0.18 -0.04 2.28 2.34 1d0xA1 PRO 710 HB3 -0.13 0.04 0.10 -0.04 2.02 1.99 1d0xA1 PRO 710 HG2 -0.04 0.00 0.13 -0.04 2.03 2.07 1d0xA1 PRO 710 HG3 -0.14 0.06 0.10 -0.04 2.03 2.02 1d0xA1 PRO 710 HD2 -0.27 0.06 -0.26 -0.04 3.68 3.17 1d0xA1 PRO 710 HD3 -2.09 0.18 0.17 -0.04 3.65 1.87 1d0xA1 ASN 711 H -0.05 0.50 0.12 -0.55 8.53 8.56 1d0xA1 ASN 711 HA -0.01 0.04 0.38 -0.75 4.76 4.42 1d0xA1 ASN 711 HB2 -0.02 -0.08 -0.61 -0.04 2.88 2.12 1d0xA1 ASN 711 HB3 0.02 -0.04 -0.29 -0.04 2.79 2.45 1d0xA1 ASN 711 HD21 0.04 -0.13 0.01 -0.04 7.03 6.91 1d0xA1 ASN 711 HD22 -0.02 0.36 -0.16 -0.04 7.74 7.87 1d0xA1 VAL 712 H 0.02 0.25 0.10 -0.55 8.24 8.07 1d0xA1 VAL 712 HA 0.06 0.19 1.01 -0.75 4.13 4.63 1d0xA1 VAL 712 HB 0.12 0.07 0.10 -0.04 2.12 2.37 1d0xA1 VAL 712 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1d0xA1 VAL 712 HG23 0.07 0.01 -0.05 -0.04 0.95 0.93 1d0xA1 PRO 713 HA 0.04 0.06 0.44 -0.51 4.44 4.47 1d0xA1 ARG 714 H -0.54 0.15 0.13 -0.55 8.46 7.65 1d0xA1 ARG 714 HA -0.60 0.17 0.29 -0.75 4.34 3.44 1d0xA1 ASP 715 H -0.18 0.05 -0.24 -0.55 8.40 7.47 1d0xA1 ASP 715 HA -0.06 0.23 0.94 -0.75 4.63 4.98 1d0xA1 ALA 716 H -0.01 0.31 -0.15 -0.55 8.40 8.00 1d0xA1 ALA 716 HA -0.01 0.12 0.60 -0.75 4.34 4.29 1d0xA1 ALA 716 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.37 1d0xA1 GLU 717 H -0.00 0.13 0.14 -0.55 8.60 8.33 1d0xA1 GLU 717 HA 0.00 0.34 1.12 -0.75 4.29 4.99 1d0xA1 GLU 717 HB2 -0.00 0.00 0.15 -0.04 2.09 2.20 1d0xA1 GLU 717 HB3 -0.00 0.08 0.04 -0.04 1.99 2.06 1d0xA1 GLU 717 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 1d0xA1 GLU 717 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.30 1d0xA1 ASP 718 H -0.00 0.08 -0.13 -0.55 8.40 7.79 1d0xA1 ASP 718 HA -0.03 0.26 0.88 -0.75 4.63 4.99 1d0xA1 ASP 718 HB2 -0.03 0.09 0.03 -0.04 2.71 2.77 1d0xA1 ASP 718 HB3 -0.02 0.01 0.18 -0.04 2.70 2.82 1d0xA1 SER 719 H 0.01 0.37 -0.35 -0.55 8.46 7.94 1d0xA1 SER 719 HA 0.08 0.09 0.19 -0.75 4.49 4.09 1d0xA1 SER 719 HB2 0.09 0.06 0.04 -0.04 3.95 4.10 1d0xA1 SER 719 HB3 0.22 -0.12 -0.20 -0.04 3.93 3.79 1d0xA1 GLN 720 H -0.20 0.14 -0.18 -0.55 8.47 7.69 1d0xA1 GLN 720 HA -0.68 0.11 0.44 -0.75 4.36 3.47 1d0xA1 GLN 720 HB2 -0.47 0.00 0.08 -0.04 2.15 1.72 1d0xA1 GLN 720 HB3 -0.38 0.03 -0.06 -0.04 2.02 1.57 1d0xA1 GLN 720 HG2 -0.52 -0.03 -0.04 -0.04 2.40 1.77 1d0xA1 GLN 720 HG3 -2.94 0.01 -0.05 -0.04 2.39 -0.63 1d0xA1 GLN 720 HE21 -0.06 0.04 -0.01 -0.04 6.97 6.89 1d0xA1 GLN 720 HE22 -0.25 -0.05 -0.00 -0.04 7.69 7.35 1d0xA1 LYS 721 H -0.14 0.07 -0.20 -0.55 8.42 7.60 1d0xA1 LYS 721 HA -0.14 0.06 0.32 -0.75 4.32 3.80 1d0xA1 LYS 721 HB2 -0.08 -0.07 0.12 -0.04 1.87 1.80 1d0xA1 LYS 721 HB3 -0.03 0.06 -0.01 -0.04 1.79 1.77 1d0xA1 LYS 721 HG2 -0.10 0.00 0.01 -0.04 1.46 1.33 1d0xA1 LYS 721 HG3 -0.05 0.00 -0.00 -0.04 1.46 1.37 1d0xA1 LYS 721 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.50 1d0xA1 LYS 721 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 1d0xA1 LYS 721 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1d0xA1 LYS 721 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 1d0xA1 ALA 722 H 0.01 0.66 -0.16 -0.55 8.40 8.36 1d0xA1 ALA 722 HA 0.07 0.01 0.29 -0.75 4.34 3.96 1d0xA1 ALA 722 HB3 0.10 0.05 -0.02 -0.04 1.41 1.50 1d0xA1 THR 723 H 0.16 0.44 -0.40 -0.55 8.28 7.94 1d0xA1 THR 723 HA 0.36 -0.02 0.31 -0.75 4.39 4.28 1d0xA1 THR 723 HB 0.40 0.17 0.26 -0.04 4.32 5.12 1d0xA1 THR 723 HG23 -0.15 -0.02 -0.17 -0.04 1.22 0.85 1d0xA1 ASP 724 H 0.21 0.55 0.02 -0.55 8.40 8.64 1d0xA1 ASP 724 HA 0.27 -0.03 0.32 -0.75 4.63 4.43 1d0xA1 ASP 724 HB2 -0.30 -0.00 0.07 -0.04 2.71 2.44 1d0xA1 ASP 724 HB3 -0.06 0.15 0.02 -0.04 2.70 2.76 1d0xA1 ALA 725 H 0.09 0.50 -0.63 -0.55 8.40 7.82 1d0xA1 ALA 725 HA 0.07 -0.01 0.39 -0.75 4.34 4.04 1d0xA1 ALA 725 HB3 0.08 0.05 0.06 -0.04 1.41 1.56 1d0xA1 VAL 726 H 0.18 0.52 0.06 -0.55 8.24 8.45 1d0xA1 VAL 726 HA 0.15 -0.01 0.30 -0.75 4.13 3.82 1d0xA1 VAL 726 HB 0.39 0.14 0.14 -0.04 2.12 2.74 1d0xA1 VAL 726 HG13 0.19 -0.01 -0.16 -0.04 0.97 0.96 1d0xA1 VAL 726 HG23 0.21 0.03 -0.04 -0.04 0.95 1.12 1d0xA1 LEU 727 H 0.13 0.56 -0.22 -0.55 8.37 8.29 1d0xA1 LEU 727 HA 0.07 -0.01 0.23 -0.75 4.35 3.88 1d0xA1 LEU 727 HB2 -0.03 0.03 -0.00 -0.04 1.64 1.60 1d0xA1 LEU 727 HB3 -0.07 0.03 -0.10 -0.04 1.64 1.46 1d0xA1 LEU 727 HG -0.42 -0.01 -0.14 -0.04 1.64 1.02 1d0xA1 LEU 727 HD13 0.06 0.00 -0.12 -0.04 0.93 0.83 1d0xA1 LEU 727 HD23 -0.73 -0.01 -0.19 -0.04 0.89 -0.08 1d0xA1 LYS 728 H 0.10 0.59 -0.26 -0.55 8.42 8.29 1d0xA1 LYS 728 HA 0.09 -0.05 0.42 -0.75 4.32 4.02 1d0xA1 LYS 728 HB2 0.08 0.33 0.33 -0.04 1.87 2.57 1d0xA1 LYS 728 HB3 0.08 -0.07 0.01 -0.04 1.79 1.77 1d0xA1 LYS 728 HG2 0.06 -0.07 0.04 -0.04 1.46 1.45 1d0xA1 LYS 728 HG3 0.09 -0.06 0.05 -0.04 1.46 1.51 1d0xA1 LYS 728 HD2 0.05 0.17 -0.02 -0.04 1.69 1.85 1d0xA1 LYS 728 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.58 1d0xA1 LYS 728 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1d0xA1 LYS 728 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 1d0xA1 HIS 729 H 0.18 0.63 -0.09 -0.55 8.41 8.58 1d0xA1 HIS 729 HA 0.04 -0.04 0.39 -0.75 4.63 4.26 1d0xA1 HIS 729 HB2 0.04 -0.08 0.06 -0.04 3.26 3.24 1d0xA1 HIS 729 HB3 0.04 0.10 0.12 -0.04 3.20 3.41 1d0xA1 HIS 729 HD2 0.01 0.14 -0.04 -0.04 6.97 7.04 1d0xA1 HIS 729 HE1 0.02 -0.06 0.06 -0.04 7.75 7.72 1d0xA1 LEU 730 H 0.12 0.63 -0.11 -0.55 8.37 8.46 1d0xA1 LEU 730 HA 0.00 0.02 0.36 -0.75 4.35 3.99 1d0xA1 LEU 730 HB2 0.07 -0.03 -0.04 -0.04 1.64 1.60 1d0xA1 LEU 730 HB3 0.05 -0.07 0.05 -0.04 1.64 1.64 1d0xA1 LEU 730 HG 0.14 0.34 0.05 -0.04 1.64 2.12 1d0xA1 LEU 730 HD13 0.07 -0.06 -0.16 -0.04 0.93 0.74 1d0xA1 LEU 730 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 1d0xA1 ASN 731 H 0.02 0.45 -0.58 -0.55 8.53 7.87 1d0xA1 ASN 731 HA 0.05 -0.02 0.31 -0.75 4.76 4.36 1d0xA1 ASN 731 HB2 -0.02 0.07 -0.02 -0.04 2.88 2.87 1d0xA1 ASN 731 HB3 0.00 0.08 -0.20 -0.04 2.79 2.63 1d0xA1 ASN 731 HD21 0.03 -0.10 0.02 -0.04 7.03 6.94 1d0xA1 ASN 731 HD22 0.05 0.08 0.03 -0.04 7.74 7.85 1d0xA1 ILE 732 H 0.12 0.36 -0.25 -0.55 8.25 7.93 1d0xA1 ILE 732 HA 0.12 0.09 0.45 -0.75 4.18 4.09 1d0xA1 ILE 732 HB 0.23 -0.05 -0.08 -0.04 1.89 1.94 1d0xA1 ILE 732 HG12 0.09 0.11 -0.20 -0.04 1.49 1.45 1d0xA1 ILE 732 HG13 0.10 -0.07 -0.08 -0.04 1.21 1.12 1d0xA1 ILE 732 HG23 0.33 -0.02 -0.20 -0.04 0.93 1.00 1d0xA1 ILE 732 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.82 1d0xA1 ASP 733 H 0.14 0.10 0.14 -0.55 8.40 8.23 1d0xA1 ASP 733 HA 0.08 0.17 0.48 -0.75 4.63 4.60 1d0xA1 ASP 733 HB2 0.06 0.08 0.13 -0.04 2.71 2.94 1d0xA1 ASP 733 HB3 0.08 -0.02 0.19 -0.04 2.70 2.91 1d0xA1 PRO 734 HA -0.91 0.07 0.27 -0.51 4.44 3.37 1d0xA1 PRO 734 HB2 -0.12 0.02 0.01 -0.04 2.28 2.15 1d0xA1 PRO 734 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 1d0xA1 PRO 734 HG2 0.00 -0.01 0.09 -0.04 2.03 2.06 1d0xA1 PRO 734 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 1d0xA1 PRO 734 HD2 0.03 0.00 0.21 -0.04 3.68 3.88 1d0xA1 PRO 734 HD3 0.09 0.44 0.32 -0.04 3.65 4.46 1d0xA1 GLU 735 H -0.06 0.05 -0.31 -0.55 8.60 7.73 1d0xA1 GLU 735 HA -0.05 0.08 0.42 -0.75 4.29 3.99 1d0xA1 GLU 735 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.06 1d0xA1 GLU 735 HB3 0.01 0.02 -0.06 -0.04 1.99 1.92 1d0xA1 GLU 735 HG2 0.02 -0.03 0.03 -0.04 2.34 2.31 1d0xA1 GLU 735 HG3 0.03 0.05 0.07 -0.04 2.34 2.45 1d0xA1 GLN 736 H -0.03 0.62 -0.28 -0.55 8.47 8.23 1d0xA1 GLN 736 HA 0.08 0.09 0.61 -0.75 4.36 4.38 1d0xA1 GLN 736 HB2 0.27 0.07 0.03 -0.04 2.15 2.48 1d0xA1 GLN 736 HB3 0.20 -0.11 0.17 -0.04 2.02 2.24 1d0xA1 GLN 736 HG2 0.07 0.01 0.09 -0.04 2.40 2.53 1d0xA1 GLN 736 HG3 0.10 -0.06 0.06 -0.04 2.39 2.45 1d0xA1 GLN 736 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 1d0xA1 GLN 736 HE22 0.06 -0.04 0.06 -0.04 7.69 7.73 1d0xA1 TYR 737 H -0.27 0.54 -0.18 -0.55 8.29 7.83 1d0xA1 TYR 737 HA 0.22 0.23 0.96 -0.75 4.56 5.21 1d0xA1 TYR 737 HB2 -0.73 -0.03 0.01 -0.04 3.06 2.27 1d0xA1 TYR 737 HB3 -0.17 -0.05 -0.22 -0.04 2.98 2.51 1d0xA1 TYR 737 HD2 -0.09 -0.04 -0.40 -0.04 7.15 6.58 1d0xA1 TYR 737 HE2 0.20 0.01 -0.31 -0.04 6.85 6.70 1d0xA1 ARG 738 H -0.21 0.85 0.38 -0.55 8.46 8.93 1d0xA1 ARG 738 HA -0.18 0.21 1.12 -0.75 4.34 4.74 1d0xA1 ARG 738 HB2 -0.93 -0.04 0.02 -0.04 1.90 0.90 1d0xA1 ARG 738 HB3 -0.52 0.06 -0.08 -0.04 1.80 1.22 1d0xA1 ARG 738 HG2 -0.62 0.08 -0.37 -0.04 1.67 0.71 1d0xA1 ARG 738 HG3 -0.82 -0.07 -0.07 -0.04 1.67 0.67 1d0xA1 ARG 738 HD2 -0.21 -0.04 0.07 -0.04 3.22 3.01 1d0xA1 ARG 738 HD3 -0.16 0.14 0.18 -0.04 3.22 3.33 1d0xA1 PHE 739 H 0.08 0.16 0.12 -0.55 8.34 8.15 1d0xA1 PHE 739 HA 0.03 -0.02 0.61 -0.75 4.62 4.50 1d0xA1 PHE 739 HB2 -0.00 -0.00 0.15 -0.04 3.15 3.25 1d0xA1 PHE 739 HB3 0.01 0.04 0.02 -0.04 3.06 3.09 1d0xA1 PHE 739 HD2 0.15 0.05 -0.02 -0.04 7.28 7.42 1d0xA1 PHE 739 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1d0xA1 PHE 739 HZ -0.12 -0.06 -0.08 -0.04 7.32 7.02 1d0xA1 GLY 740 H 0.01 0.30 0.42 -0.55 8.43 8.61 1d0xA1 GLY 740 HA2 -0.16 0.46 1.20 -0.51 4.01 5.00 1d0xA1 GLY 740 HA3 -0.21 -0.04 0.44 -0.51 4.01 3.69 1d0xA1 ILE 741 H -0.05 0.63 0.36 -0.55 8.25 8.64 1d0xA1 ILE 741 HA 0.08 0.01 0.44 -0.75 4.18 3.95 1d0xA1 ILE 741 HB -0.00 0.02 0.30 -0.04 1.89 2.16 1d0xA1 ILE 741 HG12 -0.00 -0.10 0.08 -0.04 1.49 1.43 1d0xA1 ILE 741 HG13 -0.03 0.23 0.12 -0.04 1.21 1.49 1d0xA1 ILE 741 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 1d0xA1 ILE 741 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.75 1d0xA1 THR 742 H 0.06 0.00 -0.13 -0.55 8.28 7.66 1d0xA1 THR 742 HA 0.25 0.20 1.06 -0.75 4.39 5.14 1d0xA1 THR 742 HB 0.08 -0.03 0.10 -0.04 4.32 4.43 1d0xA1 THR 742 HG23 0.05 0.04 -0.27 -0.04 1.22 1.00 1d0xA1 LYS 743 H -0.05 0.10 -0.02 -0.55 8.42 7.90 1d0xA1 LYS 743 HA -0.54 0.09 1.09 -0.75 4.32 4.20 1d0xA1 LYS 743 HB2 0.08 -0.02 -0.25 -0.04 1.87 1.64 1d0xA1 LYS 743 HB3 -0.13 0.07 -0.38 -0.04 1.79 1.31 1d0xA1 LYS 743 HG2 -0.07 -0.07 -0.56 -0.04 1.46 0.72 1d0xA1 LYS 743 HG3 -0.02 -0.13 -0.63 -0.04 1.46 0.64 1d0xA1 LYS 743 HD2 -0.03 0.04 -0.27 -0.04 1.69 1.39 1d0xA1 LYS 743 HD3 -0.05 0.09 -0.32 -0.04 1.68 1.35 1d0xA1 LYS 743 HE2 0.01 -0.05 -0.18 -0.04 2.99 2.73 1d0xA1 LYS 743 HE3 0.03 0.04 -0.14 -0.04 2.99 2.88 1d0xA1 ILE 744 H -0.48 0.89 0.34 -0.55 8.25 8.44 1d0xA1 ILE 744 HA -0.43 0.19 1.06 -0.75 4.18 4.24 1d0xA1 ILE 744 HB -0.58 -0.07 0.03 -0.04 1.89 1.23 1d0xA1 ILE 744 HG12 -0.86 0.10 -0.02 -0.04 1.49 0.67 1d0xA1 ILE 744 HG13 -1.19 -0.06 -0.09 -0.04 1.21 -0.17 1d0xA1 ILE 744 HG23 -0.62 -0.00 -0.12 -0.04 0.93 0.15 1d0xA1 ILE 744 HD13 -1.35 0.01 -0.23 -0.04 0.88 -0.73 1d0xA1 PHE 745 H -0.15 0.66 0.35 -0.55 8.34 8.65 1d0xA1 PHE 745 HA -0.11 0.29 0.96 -0.75 4.62 5.00 1d0xA1 PHE 745 HB2 -0.51 0.07 0.26 -0.04 3.15 2.93 1d0xA1 PHE 745 HB3 -0.34 0.01 -0.09 -0.04 3.06 2.60 1d0xA1 PHE 745 HD2 -0.32 -0.07 -0.22 -0.04 7.28 6.63 1d0xA1 PHE 745 HE2 -0.64 -0.06 -0.13 -0.04 7.38 6.50 1d0xA1 PHE 745 HZ -0.27 -0.00 -0.19 -0.04 7.32 6.81 1d0xA1 PHE 746 H 0.20 1.01 0.32 -0.55 8.34 9.31 1d0xA1 PHE 746 HA 0.32 0.24 1.12 -0.75 4.62 5.54 1d0xA1 PHE 746 HB2 0.06 -0.05 0.03 -0.04 3.15 3.14 1d0xA1 PHE 746 HB3 0.07 0.03 -0.04 -0.04 3.06 3.08 1d0xA1 PHE 746 HD2 0.06 0.11 -0.11 -0.04 7.28 7.30 1d0xA1 PHE 746 HE2 -0.25 -0.01 -0.17 -0.04 7.38 6.91 1d0xA1 PHE 746 HZ -0.53 -0.00 -0.16 -0.04 7.32 6.59 1d0xA1 ARG 747 H 0.25 0.58 0.32 -0.55 8.46 9.05 1d0xA1 ARG 747 HA -0.22 0.30 0.66 -0.75 4.34 4.32 1d0xA1 ARG 747 HB2 -0.03 -0.09 0.19 -0.04 1.90 1.92 1d0xA1 ARG 747 HB3 -0.18 0.01 0.24 -0.04 1.80 1.82 1d0xA1 ARG 747 HG2 -1.23 -0.14 0.02 -0.04 1.67 0.28 1d0xA1 ARG 747 HG3 -0.22 -0.03 0.06 -0.04 1.67 1.44 1d0xA1 ARG 747 HD2 -0.42 0.02 0.15 -0.04 3.22 2.93 1d0xA1 ARG 747 HD3 -1.55 0.02 0.00 -0.04 3.22 1.66 1d0xA1 ALA 748 H -0.05 0.32 0.23 -0.55 8.40 8.35 1d0xA1 ALA 748 HA -0.01 0.12 0.52 -0.75 4.34 4.22 1d0xA1 ALA 748 HB3 0.03 0.03 0.20 -0.04 1.41 1.64 1d0xA1 GLY 749 H -0.15 0.40 0.11 -0.55 8.43 8.23 1d0xA1 GLY 749 HA2 -0.66 -0.12 0.22 -0.51 4.01 2.94 1d0xA1 GLY 749 HA3 0.02 0.17 0.38 -0.51 4.01 4.07 1d0xA1 GLN 750 H -0.02 0.58 -0.62 -0.55 8.47 7.87 1d0xA1 GLN 750 HA -0.03 0.05 0.40 -0.75 4.36 4.02 1d0xA1 GLN 750 HB2 0.12 0.09 0.08 -0.04 2.15 2.40 1d0xA1 GLN 750 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 1d0xA1 GLN 750 HG2 0.43 0.08 -0.08 -0.04 2.40 2.78 1d0xA1 GLN 750 HG3 -0.24 -0.05 -0.21 -0.04 2.39 1.85 1d0xA1 GLN 750 HE21 0.04 0.04 -0.01 -0.04 6.97 6.99 1d0xA1 GLN 750 HE22 -0.08 -0.09 -0.00 -0.04 7.69 7.47 1d0xA1 LEU 751 H -0.20 0.24 -0.17 -0.55 8.37 7.69 1d0xA1 LEU 751 HA -0.43 0.07 0.27 -0.75 4.35 3.52 1d0xA1 LEU 751 HB2 -0.12 0.06 0.02 -0.04 1.64 1.57 1d0xA1 LEU 751 HB3 0.06 -0.01 -0.08 -0.04 1.64 1.57 1d0xA1 LEU 751 HG -0.04 0.01 -0.08 -0.04 1.64 1.50 1d0xA1 LEU 751 HD13 0.27 0.02 -0.10 -0.04 0.93 1.07 1d0xA1 LEU 751 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1d0xA1 ALA 752 H -0.29 0.06 -0.45 -0.55 8.40 7.17 1d0xA1 ALA 752 HA 0.12 0.06 0.47 -0.75 4.34 4.23 1d0xA1 ALA 752 HB3 -0.53 0.01 0.09 -0.04 1.41 0.93 1d0xA1 ARG 753 H -0.09 0.50 -0.12 -0.55 8.46 8.20 1d0xA1 ARG 753 HA 0.05 0.03 0.48 -0.75 4.34 4.16 1d0xA1 ARG 753 HB2 -0.02 0.17 0.17 -0.04 1.90 2.19 1d0xA1 ARG 753 HB3 0.03 -0.00 -0.03 -0.04 1.80 1.76 1d0xA1 ARG 753 HG2 0.10 -0.05 0.02 -0.04 1.67 1.70 1d0xA1 ARG 753 HG3 0.05 0.13 0.04 -0.04 1.67 1.85 1d0xA1 ARG 753 HD2 0.06 0.02 -0.01 -0.04 3.22 3.25 1d0xA1 ARG 753 HD3 0.10 -0.05 -0.02 -0.04 3.22 3.21 1d0xA1 ILE 754 H -0.10 0.47 -0.20 -0.55 8.25 7.87 1d0xA1 ILE 754 HA -0.06 0.05 0.34 -0.75 4.18 3.75 1d0xA1 ILE 754 HB -0.29 0.03 0.10 -0.04 1.89 1.70 1d0xA1 ILE 754 HG12 -0.09 -0.01 -0.07 -0.04 1.49 1.29 1d0xA1 ILE 754 HG13 -0.11 0.00 -0.05 -0.04 1.21 1.01 1d0xA1 ILE 754 HG23 -0.69 0.00 -0.39 -0.04 0.93 -0.19 1d0xA1 ILE 754 HD13 -0.44 -0.03 -0.20 -0.04 0.88 0.17 1d0xA1 GLU 755 H 0.02 0.43 -0.19 -0.55 8.60 8.31 1d0xA1 GLU 755 HA 0.50 0.03 0.43 -0.75 4.29 4.49 1d0xA1 GLU 755 HB2 0.25 -0.03 0.10 -0.04 2.09 2.37 1d0xA1 GLU 755 HB3 0.23 0.07 0.22 -0.04 1.99 2.47 1d0xA1 GLU 755 HG2 0.19 -0.14 -0.01 -0.04 2.34 2.35 1d0xA1 GLU 755 HG3 0.12 0.06 -0.15 -0.04 2.34 2.34 1d0xA1 GLU 756 H 0.11 0.41 -0.31 -0.55 8.60 8.26 1d0xA1 GLU 756 HA 0.10 -0.01 0.36 -0.75 4.29 3.98 1d0xA1 GLU 756 HB2 0.08 0.11 0.23 -0.04 2.09 2.46 1d0xA1 GLU 756 HB3 0.07 -0.09 0.14 -0.04 1.99 2.08 1d0xA1 GLU 756 HG2 0.08 -0.03 0.06 -0.04 2.34 2.41 1d0xA1 GLU 756 HG3 0.11 0.09 0.12 -0.04 2.34 2.62 1d0xA1 ALA 757 H 0.18 0.27 -0.95 -0.55 8.40 7.35 1d0xA1 ALA 757 HA 0.10 -0.07 0.52 -0.75 4.34 4.14 1d0xA1 ALA 757 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 1d0xA1 ARG 758 H 0.08 0.04 0.17 -0.55 8.46 8.20 1d0xA1 ARG 758 HA 0.14 0.03 0.44 -0.75 4.34 4.20 1d0xA1 GLU 759 H 0.10 0.03 0.05 -0.55 8.60 8.24 1d0xA1 GLU 759 HA -0.11 0.33 0.59 -0.75 4.29 4.34