============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. TYR 8 0.840 28.264 1.456 6.582 -99.200 -91.000 TRP 13 1.040 31.245 -11.448 -1.991 -99.200 -91.000 TRP6 13 1.020 32.139 -9.485 -2.974 -99.200 -91.000 TYR 19 0.840 28.933 -18.284 5.195 -99.200 -91.000 HIS 22 0.900 31.285 -15.146 11.415 -99.200 -91.000 TYR 28 0.840 38.746 -14.410 9.602 -99.200 -91.000 TYR 30 0.840 44.059 -12.150 10.559 -99.200 -91.000 PHE 32 1.000 38.358 -14.823 19.311 -99.200 -91.000 PHE 36 1.000 41.228 -10.257 23.858 -99.200 -91.000 TRP 44 1.040 38.786 2.421 30.049 -99.200 -91.000 TRP6 44 1.020 39.649 3.780 31.781 -99.200 -91.000 PHE 47 1.000 37.550 2.914 37.531 -99.200 -91.000 PHE 57 1.000 39.767 1.628 24.676 -99.200 -91.000 PHE 58 1.000 42.003 -3.261 21.572 -99.200 -91.000 PHE 88 1.000 45.572 -10.573 15.923 -99.200 -91.000 TYR 97 0.840 48.882 -1.764 35.167 -99.200 -91.000 PHE 103 1.000 45.997 -8.137 26.258 -99.200 -91.000 PHE 112 1.000 47.120 -22.226 6.692 -99.200 -91.000 PHE 117 1.000 48.080 -26.684 17.848 -99.200 -91.000 PHE 124 1.000 53.157 -16.656 14.597 -99.200 -91.000 PHE 125 1.000 51.289 -21.839 21.432 -99.200 -91.000 TYR 131 0.840 56.908 -9.845 21.000 -99.200 -91.000 TYR 141 0.840 46.173 -21.804 22.302 -99.200 -91.000 PHE 160 1.000 50.512 -48.054 -3.590 -99.200 -91.000 TRP 164 1.040 49.590 -57.876 -7.229 -99.200 -91.000 TRP6 164 1.020 47.877 -57.294 -5.697 -99.200 -91.000 PHE 174 1.000 50.646 -56.445 0.714 -99.200 -91.000 TYR 176 0.840 58.895 -56.809 -3.214 -99.200 -91.000 TYR 178 0.840 56.902 -53.513 -7.758 -99.200 -91.000 PHE 190 1.000 56.030 -33.452 -11.492 -99.200 -91.000 PHE 209 1.000 64.959 -48.575 -9.154 -99.200 -91.000 TYR 240 0.840 51.309 -22.153 36.151 -99.200 -91.000 HIS 241 0.900 56.098 -23.363 36.982 -99.200 -91.000 PHE 244 1.000 46.795 -13.968 33.788 -99.200 -91.000 TYR 259 0.840 47.819 -33.744 27.455 -99.200 -91.000 TYR 292 0.840 32.680 -42.544 25.018 -99.200 -91.000 TYR 305 0.840 32.301 -24.435 35.765 -99.200 -91.000 HIS 311 0.900 41.656 -22.511 36.156 -99.200 -91.000 TRP 327 1.040 42.242 -14.752 35.988 -99.200 -91.000 TRP6 327 1.020 41.330 -16.904 35.611 -99.200 -91.000 TYR 330 0.840 40.551 -9.106 40.164 -99.200 -91.000 TRP 348 1.040 41.399 3.281 54.182 -99.200 -91.000 TRP6 348 1.020 41.551 3.434 56.541 -99.200 -91.000 PHE 354 1.000 27.135 -12.636 56.323 -99.200 -91.000 TYR 362 0.840 29.219 -18.740 57.199 -99.200 -91.000 TRP 366 1.040 25.638 -14.351 51.290 -99.200 -91.000 TRP6 366 1.020 24.148 -15.710 52.552 -99.200 -91.000 PHE 377 1.000 26.633 -5.207 49.175 -99.200 -91.000 TYR 379 0.840 29.274 -1.640 51.623 -99.200 -91.000 PHE 382 1.000 38.964 -10.009 50.937 -99.200 -91.000 PHE 387 1.000 35.033 -14.353 45.389 -99.200 -91.000 PHE 388 1.000 37.185 -13.231 37.168 -99.200 -91.000 TRP 394 1.040 37.895 -30.059 40.824 -99.200 -91.000 TRP6 394 1.020 40.108 -29.253 41.182 -99.200 -91.000 TRP 445 1.040 41.487 -28.682 52.446 -99.200 -91.000 TRP6 445 1.020 42.823 -27.591 54.055 -99.200 -91.000 HIS 446 0.900 35.583 -34.113 51.585 -99.200 -91.000 PHE 451 1.000 45.022 -31.598 41.668 -99.200 -91.000 PHE 460 1.000 44.826 -17.204 44.587 -99.200 -91.000 TRP 474 1.040 39.517 -26.314 54.877 -99.200 -91.000 TRP6 474 1.020 40.807 -24.379 54.409 -99.200 -91.000 PHE 477 1.000 44.344 -32.086 54.899 -99.200 -91.000 PHE 485 1.000 41.889 -47.265 46.541 -99.200 -91.000 TYR 491 0.840 45.310 -35.457 44.889 -99.200 -91.000 PHE 494 1.000 50.207 -32.719 44.745 -99.200 -91.000 TYR 502 0.840 51.544 -17.055 47.490 -99.200 -91.000 TYR 509 0.840 40.285 -12.835 60.302 -99.200 -91.000 TRP 521 1.040 47.784 -24.168 63.218 -99.200 -91.000 TRP6 521 1.020 46.779 -22.436 64.488 -99.200 -91.000 TYR 536 0.840 47.349 -11.320 61.264 -99.200 -91.000 PHE 556 1.000 37.014 -33.005 82.949 -99.200 -91.000 TYR 572 0.840 29.264 -38.698 93.133 -99.200 -91.000 TYR 579 0.840 29.028 -32.299 87.526 -99.200 -91.000 PHE 586 1.000 39.266 -27.964 82.438 -99.200 -91.000 HIS 590 0.900 42.230 -26.361 78.197 -99.200 -91.000 TRP 608 1.040 33.246 -10.279 60.311 -99.200 -91.000 TRP6 608 1.020 34.583 -11.227 58.604 -99.200 -91.000 PHE 614 1.000 45.672 -6.174 61.597 -99.200 -91.000 PHE 615 1.000 43.533 -9.424 58.254 -99.200 -91.000 PHE 616 1.000 43.957 0.061 52.564 -99.200 -91.000 TRP 617 1.040 45.514 1.522 56.783 -99.200 -91.000 TRP6 617 1.020 46.714 2.994 55.365 -99.200 -91.000 TYR 627 0.840 59.277 -0.714 45.248 -99.200 -91.000 HIS 634 0.900 66.812 -5.652 41.177 -99.200 -91.000 TRP 651 1.040 67.705 2.786 54.695 -99.200 -91.000 TRP6 651 1.020 67.085 1.778 52.650 -99.200 -91.000 TYR 652 0.840 60.604 1.839 57.926 -99.200 -91.000 HIS 658 0.900 61.067 0.424 63.075 -99.200 -91.000 TRP 667 1.040 58.888 7.982 56.628 -99.200 -91.000 TRP6 667 1.020 60.689 6.876 55.560 -99.200 -91.000 TYR 672 0.840 57.104 4.557 46.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k8xB1 LEU 1480 HA 0.02 -0.05 0.18 -0.75 4.35 3.75 3k8xB1 LEU 1480 HB2 0.16 -0.00 0.01 -0.04 1.64 1.77 3k8xB1 LEU 1480 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.61 3k8xB1 LEU 1480 HG 0.05 0.00 0.05 -0.04 1.64 1.70 3k8xB1 LEU 1480 HD13 0.07 -0.00 0.01 -0.04 0.93 0.96 3k8xB1 LEU 1480 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 3k8xB1 ARG 1481 H -0.05 0.22 0.11 -0.55 8.46 8.18 3k8xB1 ARG 1481 HA -0.24 0.05 0.37 -0.75 4.34 3.77 3k8xB1 ARG 1481 HB2 -0.17 -0.12 -0.24 -0.04 1.90 1.34 3k8xB1 ARG 1481 HB3 -0.31 0.11 -0.08 -0.04 1.80 1.48 3k8xB1 ARG 1481 HG2 -0.19 0.02 -1.42 -0.04 1.67 0.03 3k8xB1 ARG 1481 HG3 -0.23 -0.10 -0.20 -0.04 1.67 1.10 3k8xB1 ARG 1481 HD2 -1.25 0.02 0.26 -0.04 3.22 2.21 3k8xB1 ARG 1481 HD3 -0.58 -0.06 0.05 -0.04 3.22 2.58 3k8xB1 PRO 1482 HA -0.07 0.09 0.01 -0.51 4.44 3.96 3k8xB1 PRO 1482 HB2 -0.05 -0.00 -0.07 -0.04 2.28 2.11 3k8xB1 PRO 1482 HB3 -0.04 0.06 0.13 -0.04 2.02 2.12 3k8xB1 PRO 1482 HG2 -0.05 -0.01 0.08 -0.04 2.03 2.02 3k8xB1 PRO 1482 HG3 -0.05 0.04 0.03 -0.04 2.03 2.01 3k8xB1 PRO 1482 HD2 -0.08 0.06 0.02 -0.04 3.68 3.64 3k8xB1 PRO 1482 HD3 -0.10 0.17 -0.43 -0.04 3.65 3.25 3k8xB1 ILE 1483 H -0.07 0.12 -0.02 -0.55 8.25 7.73 3k8xB1 ILE 1483 HA -0.13 0.07 0.03 -0.75 4.18 3.39 3k8xB1 ILE 1483 HB -0.06 -0.05 0.10 -0.04 1.89 1.85 3k8xB1 ILE 1483 HG12 -0.07 0.04 -0.02 -0.04 1.49 1.41 3k8xB1 ILE 1483 HG13 -0.07 -0.06 0.01 -0.04 1.21 1.06 3k8xB1 ILE 1483 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.67 3k8xB1 ILE 1483 HD13 -0.04 0.01 -0.00 -0.04 0.88 0.81 3k8xB1 ALA 1484 H -0.06 0.07 -0.11 -0.55 8.40 7.75 3k8xB1 ALA 1484 HA -0.08 0.27 0.93 -0.75 4.34 4.71 3k8xB1 ALA 1484 HB3 -0.05 -0.00 -0.01 -0.04 1.41 1.31 3k8xB1 THR 1485 H -0.06 0.21 0.02 -0.55 8.28 7.91 3k8xB1 THR 1485 HA -0.01 0.11 0.53 -0.75 4.39 4.26 3k8xB1 THR 1485 HB 0.03 -0.06 0.08 -0.04 4.32 4.33 3k8xB1 THR 1485 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.06 3k8xB1 PRO 1486 HA -0.07 0.09 0.50 -0.51 4.44 4.46 3k8xB1 PRO 1486 HB2 0.18 0.02 -0.03 -0.04 2.28 2.42 3k8xB1 PRO 1486 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 3k8xB1 PRO 1486 HG2 0.11 -0.00 0.10 -0.04 2.03 2.20 3k8xB1 PRO 1486 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 3k8xB1 PRO 1486 HD2 0.03 0.04 0.25 -0.04 3.68 3.96 3k8xB1 PRO 1486 HD3 0.01 0.18 0.19 -0.04 3.65 3.98 3k8xB1 TYR 1487 H 0.14 0.07 -0.20 -0.55 8.29 7.75 3k8xB1 TYR 1487 HA 0.01 0.22 0.76 -0.75 4.56 4.80 3k8xB1 TYR 1487 HB2 0.01 -0.08 -0.01 -0.04 3.06 2.94 3k8xB1 TYR 1487 HB3 0.02 0.06 0.07 -0.04 2.98 3.09 3k8xB1 TYR 1487 HD2 0.01 -0.06 -0.09 -0.04 7.15 6.98 3k8xB1 TYR 1487 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 3k8xB1 PRO 1488 HA 0.07 0.08 0.34 -0.51 4.44 4.41 3k8xB1 PRO 1488 HB2 0.13 -0.03 -0.03 -0.04 2.28 2.31 3k8xB1 PRO 1488 HB3 0.14 0.05 0.06 -0.04 2.02 2.23 3k8xB1 PRO 1488 HG2 0.12 0.04 0.06 -0.04 2.03 2.22 3k8xB1 PRO 1488 HG3 0.08 0.08 0.05 -0.04 2.03 2.20 3k8xB1 PRO 1488 HD2 0.29 0.08 0.17 -0.04 3.68 4.17 3k8xB1 PRO 1488 HD3 0.14 0.18 0.20 -0.04 3.65 4.12 3k8xB1 VAL 1489 H 0.09 0.20 0.16 -0.55 8.24 8.14 3k8xB1 VAL 1489 HA 0.08 0.11 0.71 -0.75 4.13 4.28 3k8xB1 VAL 1489 HB 0.13 0.02 0.22 -0.04 2.12 2.45 3k8xB1 VAL 1489 HG13 0.06 -0.06 -0.06 -0.04 0.97 0.87 3k8xB1 VAL 1489 HG23 -0.04 0.07 0.09 -0.04 0.95 1.03 3k8xB1 LYS 1490 H 0.10 0.31 0.16 -0.55 8.42 8.44 3k8xB1 LYS 1490 HA 0.09 0.09 0.29 -0.75 4.32 4.04 3k8xB1 LYS 1490 HB2 0.09 -0.02 0.06 -0.04 1.87 1.96 3k8xB1 LYS 1490 HB3 0.07 0.01 0.03 -0.04 1.79 1.87 3k8xB1 LYS 1490 HG2 0.09 0.10 0.02 -0.04 1.46 1.63 3k8xB1 LYS 1490 HG3 0.08 0.03 0.06 -0.04 1.46 1.59 3k8xB1 LYS 1490 HD2 0.07 -0.03 -0.00 -0.04 1.69 1.69 3k8xB1 LYS 1490 HD3 0.07 0.06 -0.02 -0.04 1.68 1.75 3k8xB1 LYS 1490 HE2 0.05 0.04 0.00 -0.04 2.99 3.04 3k8xB1 LYS 1490 HE3 0.08 -0.05 -0.00 -0.04 2.99 2.98 3k8xB1 GLU 1491 H 0.09 0.11 -0.18 -0.55 8.60 8.07 3k8xB1 GLU 1491 HA 0.01 0.07 0.42 -0.75 4.29 4.03 3k8xB1 GLU 1491 HB2 0.04 0.01 -0.02 -0.04 2.09 2.08 3k8xB1 GLU 1491 HB3 0.00 0.05 0.02 -0.04 1.99 2.01 3k8xB1 GLU 1491 HG2 0.18 -0.03 -0.14 -0.04 2.34 2.31 3k8xB1 GLU 1491 HG3 0.16 -0.06 -0.07 -0.04 2.34 2.33 3k8xB1 TRP 1492 H 0.21 0.28 -0.62 -0.55 7.97 7.30 3k8xB1 TRP 1492 HA -0.06 0.16 0.70 -0.75 4.62 4.66 3k8xB1 TRP 1492 HB2 -0.07 -0.07 -0.05 -0.04 3.23 3.00 3k8xB1 TRP 1492 HB3 -0.03 0.06 0.10 -0.04 3.23 3.32 3k8xB1 TRP 1492 HD1 -0.06 -0.08 -0.15 -0.04 7.22 6.90 3k8xB1 TRP 1492 HE1 -0.03 0.08 0.04 -0.04 10.20 10.25 3k8xB1 TRP 1492 HE3 -0.01 -0.04 -0.11 -0.04 7.59 7.39 3k8xB1 TRP 1492 HZ2 -0.02 0.00 0.01 -0.04 7.44 7.40 3k8xB1 TRP 1492 HZ3 -0.01 -0.04 -0.02 -0.04 7.13 7.02 3k8xB1 TRP 1492 HH2 -0.01 -0.03 -0.00 -0.04 7.19 7.11 3k8xB1 LEU 1493 H 0.18 0.44 0.11 -0.55 8.37 8.55 3k8xB1 LEU 1493 HA -0.32 0.07 0.49 -0.75 4.35 3.85 3k8xB1 LEU 1493 HB2 0.03 -0.00 0.07 -0.04 1.64 1.70 3k8xB1 LEU 1493 HB3 -0.02 -0.00 0.03 -0.04 1.64 1.61 3k8xB1 LEU 1493 HG 0.26 0.08 -0.06 -0.04 1.64 1.87 3k8xB1 LEU 1493 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.87 3k8xB1 LEU 1493 HD23 0.17 0.01 0.00 -0.04 0.89 1.03 3k8xB1 GLN 1494 H -0.09 0.29 -0.57 -0.55 8.47 7.56 3k8xB1 GLN 1494 HA -0.15 0.21 0.65 -0.75 4.36 4.32 3k8xB1 GLN 1494 HB2 -0.07 0.15 -0.13 -0.04 2.15 2.06 3k8xB1 GLN 1494 HB3 -0.11 -0.01 0.10 -0.04 2.02 1.95 3k8xB1 GLN 1494 HG2 -0.01 0.03 -0.13 -0.04 2.40 2.25 3k8xB1 GLN 1494 HG3 -0.36 -0.37 -0.06 -0.04 2.39 1.56 3k8xB1 GLN 1494 HE21 -0.04 0.04 0.06 -0.04 6.97 6.99 3k8xB1 GLN 1494 HE22 -0.03 0.35 0.08 -0.04 7.69 8.04 3k8xB1 PRO 1495 HA -0.02 0.29 0.46 -0.51 4.44 4.66 3k8xB1 PRO 1495 HB2 -0.05 -0.02 -0.01 -0.04 2.28 2.16 3k8xB1 PRO 1495 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 3k8xB1 PRO 1495 HG2 -0.13 0.04 0.05 -0.04 2.03 1.94 3k8xB1 PRO 1495 HG3 -0.19 0.16 0.06 -0.04 2.03 2.01 3k8xB1 PRO 1495 HD2 -0.15 0.07 0.11 -0.04 3.68 3.67 3k8xB1 PRO 1495 HD3 -0.25 0.36 -0.20 -0.04 3.65 3.52 3k8xB1 LYS 1496 H -0.14 0.18 -0.34 -0.55 8.42 7.57 3k8xB1 LYS 1496 HA -0.08 0.08 0.53 -0.75 4.32 4.10 3k8xB1 LYS 1496 HB2 -0.13 0.03 0.00 -0.04 1.87 1.73 3k8xB1 LYS 1496 HB3 0.09 -0.08 -0.01 -0.04 1.79 1.74 3k8xB1 LYS 1496 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 3k8xB1 LYS 1496 HG3 -0.03 0.01 0.01 -0.04 1.46 1.41 3k8xB1 LYS 1496 HD2 0.05 0.04 0.04 -0.04 1.69 1.78 3k8xB1 LYS 1496 HD3 0.18 -0.08 0.01 -0.04 1.68 1.74 3k8xB1 LYS 1496 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 3k8xB1 LYS 1496 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 3k8xB1 ARG 1497 H -0.57 0.47 -0.19 -0.55 8.46 7.62 3k8xB1 ARG 1497 HA -0.82 -0.08 0.43 -0.75 4.34 3.11 3k8xB1 ARG 1497 HB2 -0.61 -0.05 0.05 -0.04 1.90 1.24 3k8xB1 ARG 1497 HB3 -0.29 0.30 0.11 -0.04 1.80 1.89 3k8xB1 ARG 1497 HG2 -0.08 -0.01 -0.20 -0.04 1.67 1.34 3k8xB1 ARG 1497 HG3 -0.48 -0.07 -0.04 -0.04 1.67 1.04 3k8xB1 ARG 1497 HD2 0.16 0.00 -0.08 -0.04 3.22 3.26 3k8xB1 ARG 1497 HD3 0.17 -0.07 -0.04 -0.04 3.22 3.24 3k8xB1 TYR 1498 H -0.06 0.29 -0.15 -0.55 8.29 7.82 3k8xB1 TYR 1498 HA -0.08 -0.00 0.38 -0.75 4.56 4.10 3k8xB1 TYR 1498 HB2 -0.03 0.06 0.17 -0.04 3.06 3.23 3k8xB1 TYR 1498 HB3 -0.05 0.17 0.19 -0.04 2.98 3.25 3k8xB1 TYR 1498 HD2 0.05 -0.01 0.01 -0.04 7.15 7.15 3k8xB1 TYR 1498 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 3k8xB1 LYS 1499 H -0.05 0.55 -0.04 -0.55 8.42 8.33 3k8xB1 LYS 1499 HA -0.18 0.02 0.45 -0.75 4.32 3.86 3k8xB1 LYS 1499 HB2 -0.04 0.04 0.12 -0.04 1.87 1.94 3k8xB1 LYS 1499 HB3 -0.04 0.05 0.18 -0.04 1.79 1.93 3k8xB1 LYS 1499 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 3k8xB1 LYS 1499 HG3 -0.01 -0.02 -0.20 -0.04 1.46 1.19 3k8xB1 LYS 1499 HD2 -0.07 -0.03 0.06 -0.04 1.69 1.61 3k8xB1 LYS 1499 HD3 -0.05 0.01 0.03 -0.04 1.68 1.62 3k8xB1 LYS 1499 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 3k8xB1 LYS 1499 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 3k8xB1 ALA 1500 H -0.08 0.57 -0.12 -0.55 8.40 8.23 3k8xB1 ALA 1500 HA 0.05 -0.01 0.36 -0.75 4.34 3.99 3k8xB1 ALA 1500 HB3 0.12 0.00 -0.08 -0.04 1.41 1.42 3k8xB1 HIS 1501 H -0.21 0.48 -0.14 -0.55 8.41 7.99 3k8xB1 HIS 1501 HA 0.00 0.09 0.53 -0.75 4.63 4.50 3k8xB1 HIS 1501 HB2 0.02 0.07 0.17 -0.04 3.26 3.48 3k8xB1 HIS 1501 HB3 0.02 -0.05 0.06 -0.04 3.20 3.19 3k8xB1 HIS 1501 HD2 0.04 0.33 -0.02 -0.04 6.97 7.27 3k8xB1 HIS 1501 HE1 0.06 -0.06 -0.05 -0.04 7.75 7.65 3k8xB1 LEU 1502 H -0.19 0.62 -0.02 -0.55 8.37 8.23 3k8xB1 LEU 1502 HA -0.09 -0.00 0.43 -0.75 4.35 3.94 3k8xB1 LEU 1502 HB2 -0.20 0.09 0.13 -0.04 1.64 1.62 3k8xB1 LEU 1502 HB3 -0.14 -0.05 0.08 -0.04 1.64 1.49 3k8xB1 LEU 1502 HG -0.90 0.10 0.02 -0.04 1.64 0.83 3k8xB1 LEU 1502 HD13 -0.42 -0.03 -0.04 -0.04 0.93 0.40 3k8xB1 LEU 1502 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.65 3k8xB1 MET 1503 H -0.02 0.37 -0.43 -0.55 8.47 7.84 3k8xB1 MET 1503 HA -0.00 0.10 0.68 -0.75 4.52 4.54 3k8xB1 MET 1503 HB2 0.03 0.03 0.05 -0.04 2.15 2.21 3k8xB1 MET 1503 HB3 0.02 -0.06 0.10 -0.04 2.03 2.05 3k8xB1 MET 1503 HG2 -0.01 -0.03 -0.07 -0.04 2.63 2.48 3k8xB1 MET 1503 HG3 -0.02 0.13 -0.05 -0.04 2.56 2.58 3k8xB1 MET 1503 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.01 3k8xB1 GLY 1504 H 0.03 0.46 -0.45 -0.55 8.43 7.94 3k8xB1 GLY 1504 HA2 0.03 -0.00 0.31 -0.51 4.01 3.84 3k8xB1 GLY 1504 HA3 0.03 0.03 0.42 -0.51 4.01 3.98 3k8xB1 THR 1505 H 0.10 0.48 0.06 -0.55 8.28 8.37 3k8xB1 THR 1505 HA 0.07 0.12 0.80 -0.75 4.39 4.62 3k8xB1 THR 1505 HB 0.09 0.18 -0.20 -0.04 4.32 4.34 3k8xB1 THR 1505 HG23 0.12 0.00 -0.26 -0.04 1.22 1.03 3k8xB1 THR 1506 H 0.03 0.13 0.08 -0.55 8.28 7.97 3k8xB1 THR 1506 HA 0.10 0.05 0.45 -0.75 4.39 4.24 3k8xB1 THR 1506 HB -0.88 0.02 -0.01 -0.04 4.32 3.41 3k8xB1 THR 1506 HG23 -0.50 0.05 -0.23 -0.04 1.22 0.49 3k8xB1 TYR 1507 H 0.24 0.13 0.11 -0.55 8.29 8.21 3k8xB1 TYR 1507 HA 0.05 0.10 0.52 -0.75 4.56 4.47 3k8xB1 TYR 1507 HB2 -0.13 0.16 0.16 -0.04 3.06 3.21 3k8xB1 TYR 1507 HB3 0.04 -0.02 0.10 -0.04 2.98 3.05 3k8xB1 TYR 1507 HD2 0.08 0.08 -0.07 -0.04 7.15 7.20 3k8xB1 TYR 1507 HE2 0.12 0.07 -0.11 -0.04 6.85 6.90 3k8xB1 VAL 1508 H -0.15 0.13 0.15 -0.55 8.24 7.81 3k8xB1 VAL 1508 HA 0.28 0.14 0.11 -0.75 4.13 3.91 3k8xB1 VAL 1508 HB -0.00 0.11 0.16 -0.04 2.12 2.34 3k8xB1 VAL 1508 HG13 -0.38 -0.02 -0.01 -0.04 0.97 0.52 3k8xB1 VAL 1508 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.77 3k8xB1 TYR 1509 H -0.77 0.02 -0.26 -0.55 8.29 6.72 3k8xB1 TYR 1509 HA 0.12 0.18 0.46 -0.75 4.56 4.57 3k8xB1 TYR 1509 HB2 -0.16 -0.05 0.03 -0.04 3.06 2.84 3k8xB1 TYR 1509 HB3 0.07 0.09 0.11 -0.04 2.98 3.21 3k8xB1 TYR 1509 HD2 -0.07 0.04 0.02 -0.04 7.15 7.09 3k8xB1 TYR 1509 HE2 0.03 0.07 0.00 -0.04 6.85 6.90 3k8xB1 ASP 1510 H 0.02 0.50 -0.38 -0.55 8.40 8.00 3k8xB1 ASP 1510 HA 0.07 0.16 0.79 -0.75 4.63 4.89 3k8xB1 ASP 1510 HB2 0.05 0.09 0.02 -0.04 2.71 2.82 3k8xB1 ASP 1510 HB3 0.04 -0.03 0.08 -0.04 2.70 2.75 3k8xB1 PHE 1511 H 0.12 0.41 -0.22 -0.55 8.34 8.11 3k8xB1 PHE 1511 HA 0.07 -0.00 0.52 -0.75 4.62 4.45 3k8xB1 PHE 1511 HB2 0.04 0.21 0.06 -0.04 3.15 3.42 3k8xB1 PHE 1511 HB3 0.23 0.02 -0.15 -0.04 3.06 3.11 3k8xB1 PHE 1511 HD2 0.07 -0.00 -0.11 -0.04 7.28 7.20 3k8xB1 PHE 1511 HE2 0.03 0.04 -0.12 -0.04 7.38 7.29 3k8xB1 PHE 1511 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.25 3k8xB1 PRO 1512 HA 0.21 0.10 0.30 -0.51 4.44 4.54 3k8xB1 PRO 1512 HB2 -0.07 0.05 -0.06 -0.04 2.28 2.16 3k8xB1 PRO 1512 HB3 -0.12 0.07 -0.03 -0.04 2.02 1.89 3k8xB1 PRO 1512 HG2 -0.94 0.08 -0.03 -0.04 2.03 1.09 3k8xB1 PRO 1512 HG3 -1.53 0.05 -0.07 -0.04 2.03 0.44 3k8xB1 PRO 1512 HD2 -0.15 0.17 -0.40 -0.04 3.68 3.25 3k8xB1 PRO 1512 HD3 -0.27 0.20 0.01 -0.04 3.65 3.55 3k8xB1 GLU 1513 H 0.02 0.18 -0.46 -0.55 8.60 7.80 3k8xB1 GLU 1513 HA -0.09 0.07 0.41 -0.75 4.29 3.93 3k8xB1 GLU 1513 HB2 0.01 0.02 0.07 -0.04 2.09 2.14 3k8xB1 GLU 1513 HB3 0.01 0.11 0.10 -0.04 1.99 2.16 3k8xB1 GLU 1513 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 3k8xB1 GLU 1513 HG3 -0.03 -0.01 -0.28 -0.04 2.34 1.99 3k8xB1 LEU 1514 H 0.03 0.36 -0.18 -0.55 8.37 8.03 3k8xB1 LEU 1514 HA -0.05 0.00 0.56 -0.75 4.35 4.11 3k8xB1 LEU 1514 HB2 0.07 0.17 0.09 -0.04 1.64 1.93 3k8xB1 LEU 1514 HB3 -0.07 -0.08 0.01 -0.04 1.64 1.46 3k8xB1 LEU 1514 HG -0.14 0.19 0.04 -0.04 1.64 1.69 3k8xB1 LEU 1514 HD13 -0.30 -0.04 -0.13 -0.04 0.93 0.43 3k8xB1 LEU 1514 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 3k8xB1 PHE 1515 H 0.27 0.44 -0.27 -0.55 8.34 8.23 3k8xB1 PHE 1515 HA 0.10 0.03 0.40 -0.75 4.62 4.40 3k8xB1 PHE 1515 HB2 0.25 0.10 0.07 -0.04 3.15 3.53 3k8xB1 PHE 1515 HB3 0.44 0.04 -0.13 -0.04 3.06 3.38 3k8xB1 PHE 1515 HD2 0.28 0.09 -0.15 -0.04 7.28 7.46 3k8xB1 PHE 1515 HE2 0.07 0.00 -0.14 -0.04 7.38 7.26 3k8xB1 PHE 1515 HZ 0.07 0.00 -0.14 -0.04 7.32 7.22 3k8xB1 ARG 1516 H -0.42 0.49 -0.12 -0.55 8.46 7.85 3k8xB1 ARG 1516 HA -1.07 0.09 0.45 -0.75 4.34 3.05 3k8xB1 ARG 1516 HB2 -0.93 0.03 0.07 -0.04 1.90 1.03 3k8xB1 ARG 1516 HB3 -0.28 0.05 0.10 -0.04 1.80 1.63 3k8xB1 ARG 1516 HG2 -0.07 -0.03 -0.01 -0.04 1.67 1.51 3k8xB1 ARG 1516 HG3 -0.51 0.06 0.01 -0.04 1.67 1.18 3k8xB1 ARG 1516 HD2 0.07 0.03 0.00 -0.04 3.22 3.28 3k8xB1 ARG 1516 HD3 -0.06 -0.05 -0.01 -0.04 3.22 3.06 3k8xB1 GLN 1517 H -0.10 0.53 -0.14 -0.55 8.47 8.20 3k8xB1 GLN 1517 HA 0.02 0.01 0.40 -0.75 4.36 4.03 3k8xB1 GLN 1517 HB2 -0.04 0.07 0.18 -0.04 2.15 2.32 3k8xB1 GLN 1517 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.91 3k8xB1 GLN 1517 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.33 3k8xB1 GLN 1517 HG3 -0.04 0.13 0.05 -0.04 2.39 2.49 3k8xB1 GLN 1517 HE21 -0.02 -0.06 -0.07 -0.04 6.97 6.77 3k8xB1 GLN 1517 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 3k8xB1 ALA 1518 H -0.03 0.69 -0.09 -0.55 8.40 8.42 3k8xB1 ALA 1518 HA 0.02 -0.04 0.35 -0.75 4.34 3.91 3k8xB1 ALA 1518 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.31 3k8xB1 SER 1519 H 0.13 0.50 -0.37 -0.55 8.46 8.18 3k8xB1 SER 1519 HA 0.19 0.07 0.42 -0.75 4.49 4.42 3k8xB1 SER 1519 HB2 0.51 0.01 0.03 -0.04 3.95 4.46 3k8xB1 SER 1519 HB3 0.56 0.05 -0.03 -0.04 3.93 4.47 3k8xB1 SER 1520 H 0.29 0.55 -0.08 -0.55 8.46 8.68 3k8xB1 SER 1520 HA 0.10 0.06 0.55 -0.75 4.49 4.45 3k8xB1 SER 1520 HB2 0.17 0.04 0.10 -0.04 3.95 4.21 3k8xB1 SER 1520 HB3 0.10 0.06 0.18 -0.04 3.93 4.23 3k8xB1 SER 1521 H 0.09 0.66 -0.08 -0.55 8.46 8.59 3k8xB1 SER 1521 HA 0.07 -0.04 0.34 -0.75 4.49 4.10 3k8xB1 SER 1521 HB2 0.05 0.17 0.07 -0.04 3.95 4.20 3k8xB1 SER 1521 HB3 0.04 -0.06 -0.03 -0.04 3.93 3.84 3k8xB1 GLN 1522 H 0.09 0.32 -0.53 -0.55 8.47 7.80 3k8xB1 GLN 1522 HA -0.01 0.00 0.38 -0.75 4.36 3.98 3k8xB1 GLN 1522 HB2 0.00 0.12 0.15 -0.04 2.15 2.38 3k8xB1 GLN 1522 HB3 -0.11 0.19 0.11 -0.04 2.02 2.18 3k8xB1 GLN 1522 HG2 -0.26 -0.04 -0.06 -0.04 2.40 2.00 3k8xB1 GLN 1522 HG3 -0.11 -0.03 -0.02 -0.04 2.39 2.18 3k8xB1 GLN 1522 HE21 -0.16 0.05 -0.04 -0.04 6.97 6.78 3k8xB1 GLN 1522 HE22 -0.24 0.00 -0.03 -0.04 7.69 7.38 3k8xB1 TRP 1523 H 0.21 0.44 -0.16 -0.55 7.97 7.92 3k8xB1 TRP 1523 HA 0.09 0.04 0.44 -0.75 4.62 4.43 3k8xB1 TRP 1523 HB2 -0.09 0.13 0.21 -0.04 3.23 3.44 3k8xB1 TRP 1523 HB3 -0.03 -0.04 -0.06 -0.04 3.23 3.06 3k8xB1 TRP 1523 HD1 -0.08 0.05 -0.02 -0.04 7.22 7.13 3k8xB1 TRP 1523 HE1 0.25 0.57 -0.05 -0.04 10.20 10.94 3k8xB1 TRP 1523 HE3 0.19 -0.03 0.00 -0.04 7.59 7.71 3k8xB1 TRP 1523 HZ2 0.08 0.05 -0.52 -0.04 7.44 7.00 3k8xB1 TRP 1523 HZ3 0.22 -0.01 -0.05 -0.04 7.13 7.24 3k8xB1 TRP 1523 HH2 0.04 0.05 -0.13 -0.04 7.19 7.10 3k8xB1 LYS 1524 H 0.19 0.47 -0.15 -0.55 8.42 8.38 3k8xB1 LYS 1524 HA 0.12 0.09 0.20 -0.75 4.32 3.98 3k8xB1 LYS 1524 HB2 0.07 0.05 0.02 -0.04 1.87 1.97 3k8xB1 LYS 1524 HB3 0.05 -0.08 0.00 -0.04 1.79 1.72 3k8xB1 LYS 1524 HG2 0.07 0.11 -0.10 -0.04 1.46 1.50 3k8xB1 LYS 1524 HG3 0.03 -0.09 -0.03 -0.04 1.46 1.33 3k8xB1 LYS 1524 HD2 0.05 0.05 -0.02 -0.04 1.69 1.73 3k8xB1 LYS 1524 HD3 0.06 0.00 -0.09 -0.04 1.68 1.62 3k8xB1 LYS 1524 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 3k8xB1 LYS 1524 HE3 -0.04 0.16 0.03 -0.04 2.99 3.10 3k8xB1 ASN 1525 H 0.10 0.50 -0.27 -0.55 8.53 8.31 3k8xB1 ASN 1525 HA 0.05 0.02 0.63 -0.75 4.76 4.70 3k8xB1 ASN 1525 HB2 0.05 0.14 0.08 -0.04 2.88 3.11 3k8xB1 ASN 1525 HB3 0.04 -0.04 0.03 -0.04 2.79 2.78 3k8xB1 ASN 1525 HD21 0.03 -0.15 -0.04 -0.04 7.03 6.84 3k8xB1 ASN 1525 HD22 0.03 0.06 -0.07 -0.04 7.74 7.72 3k8xB1 PHE 1526 H 0.21 0.36 -0.32 -0.55 8.34 8.04 3k8xB1 PHE 1526 HA -0.03 0.04 0.62 -0.75 4.62 4.50 3k8xB1 PHE 1526 HB2 -0.14 0.04 0.10 -0.04 3.15 3.10 3k8xB1 PHE 1526 HB3 0.00 0.13 0.17 -0.04 3.06 3.32 3k8xB1 PHE 1526 HD2 0.06 -0.00 -0.02 -0.04 7.28 7.27 3k8xB1 PHE 1526 HE2 0.05 0.03 -0.05 -0.04 7.38 7.37 3k8xB1 PHE 1526 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 3k8xB1 SER 1527 H 0.16 0.41 -0.27 -0.55 8.46 8.21 3k8xB1 SER 1527 HA -0.12 0.00 0.66 -0.75 4.49 4.27 3k8xB1 SER 1527 HB2 -0.45 0.17 -0.33 -0.04 3.95 3.30 3k8xB1 SER 1527 HB3 0.29 0.05 0.00 -0.04 3.93 4.23 3k8xB1 ALA 1528 H -0.01 0.17 0.08 -0.55 8.40 8.09 3k8xB1 ALA 1528 HA 0.03 0.10 0.42 -0.75 4.34 4.14 3k8xB1 ALA 1528 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 3k8xB1 ASP 1529 H -0.01 0.04 -0.32 -0.55 8.40 7.56 3k8xB1 ASP 1529 HA -0.02 0.07 0.35 -0.75 4.63 4.28 3k8xB1 ASP 1529 HB2 -0.02 0.02 -0.04 -0.04 2.71 2.63 3k8xB1 ASP 1529 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 3k8xB1 VAL 1530 H 0.02 0.49 -0.48 -0.55 8.24 7.72 3k8xB1 VAL 1530 HA -0.08 -0.02 0.44 -0.75 4.13 3.72 3k8xB1 VAL 1530 HB 0.12 0.06 0.05 -0.04 2.12 2.31 3k8xB1 VAL 1530 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 3k8xB1 VAL 1530 HG23 -0.55 -0.01 -0.14 -0.04 0.95 0.21 3k8xB1 LYS 1531 H -0.15 0.15 0.16 -0.55 8.42 8.02 3k8xB1 LYS 1531 HA -0.13 0.16 0.92 -0.75 4.32 4.52 3k8xB1 LYS 1531 HB2 -0.10 -0.04 0.13 -0.04 1.87 1.83 3k8xB1 LYS 1531 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.64 3k8xB1 LYS 1531 HG2 -0.06 0.09 -0.14 -0.04 1.46 1.31 3k8xB1 LYS 1531 HG3 -0.06 0.05 0.01 -0.04 1.46 1.42 3k8xB1 LYS 1531 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 3k8xB1 LYS 1531 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 3k8xB1 LYS 1531 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 3k8xB1 LYS 1531 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.86 3k8xB1 LEU 1532 H -0.21 0.20 0.09 -0.55 8.37 7.90 3k8xB1 LEU 1532 HA -0.32 0.16 0.86 -0.75 4.35 4.28 3k8xB1 LEU 1532 HB2 -0.36 -0.06 0.05 -0.04 1.64 1.23 3k8xB1 LEU 1532 HB3 -0.62 0.09 0.02 -0.04 1.64 1.09 3k8xB1 LEU 1532 HG -0.57 -0.01 -0.23 -0.04 1.64 0.79 3k8xB1 LEU 1532 HD13 -0.70 0.00 -0.01 -0.04 0.93 0.18 3k8xB1 LEU 1532 HD23 -1.45 0.03 -0.08 -0.04 0.89 -0.65 3k8xB1 THR 1533 H -0.05 0.18 0.14 -0.55 8.28 8.00 3k8xB1 THR 1533 HA 0.01 0.20 0.80 -0.75 4.39 4.64 3k8xB1 THR 1533 HB 0.03 -0.10 0.14 -0.04 4.32 4.36 3k8xB1 THR 1533 HG23 -0.02 0.04 -0.06 -0.04 1.22 1.14 3k8xB1 ASP 1534 H 0.08 0.15 0.13 -0.55 8.40 8.22 3k8xB1 ASP 1534 HA 0.26 0.15 0.40 -0.75 4.63 4.69 3k8xB1 ASP 1534 HB2 0.08 -0.03 0.15 -0.04 2.71 2.87 3k8xB1 ASP 1534 HB3 0.10 0.07 0.09 -0.04 2.70 2.91 3k8xB1 ASP 1535 H 0.10 0.02 -0.25 -0.55 8.40 7.72 3k8xB1 ASP 1535 HA 0.04 0.17 0.40 -0.75 4.63 4.49 3k8xB1 ASP 1535 HB2 0.03 0.08 0.10 -0.04 2.71 2.88 3k8xB1 ASP 1535 HB3 0.04 -0.04 0.05 -0.04 2.70 2.70 3k8xB1 PHE 1536 H 0.35 0.30 -0.57 -0.55 8.34 7.86 3k8xB1 PHE 1536 HA 0.08 0.12 0.65 -0.75 4.62 4.71 3k8xB1 PHE 1536 HB2 0.04 0.04 0.14 -0.04 3.15 3.33 3k8xB1 PHE 1536 HB3 -0.01 0.01 0.14 -0.04 3.06 3.16 3k8xB1 PHE 1536 HD2 0.25 0.19 0.04 -0.04 7.28 7.72 3k8xB1 PHE 1536 HE2 0.26 -0.02 -0.14 -0.04 7.38 7.44 3k8xB1 PHE 1536 HZ 0.13 -0.00 -0.06 -0.04 7.32 7.35 3k8xB1 PHE 1537 H -0.13 0.39 -0.14 -0.55 8.34 7.91 3k8xB1 PHE 1537 HA -0.40 0.27 0.96 -0.75 4.62 4.69 3k8xB1 PHE 1537 HB2 -1.54 0.03 -0.11 -0.04 3.15 1.49 3k8xB1 PHE 1537 HB3 -0.50 -0.04 0.12 -0.04 3.06 2.60 3k8xB1 PHE 1537 HD2 -0.15 0.02 -0.21 -0.04 7.28 6.90 3k8xB1 PHE 1537 HE2 0.04 -0.05 -0.28 -0.04 7.38 7.04 3k8xB1 PHE 1537 HZ 0.00 -0.07 -0.13 -0.04 7.32 7.08 3k8xB1 ILE 1538 H -0.60 0.74 0.24 -0.55 8.25 8.08 3k8xB1 ILE 1538 HA -0.16 0.09 0.92 -0.75 4.18 4.28 3k8xB1 ILE 1538 HB -0.22 0.05 0.14 -0.04 1.89 1.82 3k8xB1 ILE 1538 HG12 -0.06 -0.04 -0.08 -0.04 1.49 1.27 3k8xB1 ILE 1538 HG13 -0.11 -0.01 -0.43 -0.04 1.21 0.62 3k8xB1 ILE 1538 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 3k8xB1 ILE 1538 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.74 3k8xB1 SER 1539 H -0.11 0.20 0.14 -0.55 8.46 8.14 3k8xB1 SER 1539 HA -0.27 0.32 0.97 -0.75 4.49 4.76 3k8xB1 SER 1539 HB2 -0.07 0.02 -0.10 -0.04 3.95 3.75 3k8xB1 SER 1539 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 3k8xB1 ASN 1540 H -0.06 0.71 0.22 -0.55 8.53 8.87 3k8xB1 ASN 1540 HA 0.04 0.13 0.96 -0.75 4.76 5.15 3k8xB1 ASN 1540 HB2 -0.04 0.04 0.17 -0.04 2.88 3.00 3k8xB1 ASN 1540 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 3k8xB1 ASN 1540 HD21 -0.06 0.00 -0.11 -0.04 7.03 6.83 3k8xB1 ASN 1540 HD22 -0.06 0.05 -0.08 -0.04 7.74 7.61 3k8xB1 GLU 1541 H 0.14 0.20 0.22 -0.55 8.60 8.62 3k8xB1 GLU 1541 HA -0.04 0.10 0.69 -0.75 4.29 4.29 3k8xB1 GLU 1541 HB2 0.25 -0.06 0.14 -0.04 2.09 2.38 3k8xB1 GLU 1541 HB3 0.07 0.03 0.14 -0.04 1.99 2.19 3k8xB1 GLU 1541 HG2 -0.11 0.12 -0.20 -0.04 2.34 2.11 3k8xB1 GLU 1541 HG3 -0.43 0.08 0.15 -0.04 2.34 2.10 3k8xB1 LEU 1542 H -0.22 0.62 0.34 -0.55 8.37 8.56 3k8xB1 LEU 1542 HA -0.10 0.31 0.94 -0.75 4.35 4.74 3k8xB1 LEU 1542 HB2 -0.23 -0.07 -0.03 -0.04 1.64 1.27 3k8xB1 LEU 1542 HB3 -0.27 -0.02 -0.10 -0.04 1.64 1.22 3k8xB1 LEU 1542 HG -0.21 -0.05 -0.19 -0.04 1.64 1.15 3k8xB1 LEU 1542 HD13 -0.60 0.01 -0.20 -0.04 0.93 0.10 3k8xB1 LEU 1542 HD23 -0.28 0.02 -0.24 -0.04 0.89 0.35 3k8xB1 ILE 1543 H -0.03 0.78 0.30 -0.55 8.25 8.75 3k8xB1 ILE 1543 HA 0.14 0.12 0.62 -0.75 4.18 4.31 3k8xB1 ILE 1543 HB -0.04 -0.02 0.06 -0.04 1.89 1.86 3k8xB1 ILE 1543 HG12 -0.02 0.05 -0.18 -0.04 1.49 1.30 3k8xB1 ILE 1543 HG13 -0.01 -0.01 -0.46 -0.04 1.21 0.69 3k8xB1 ILE 1543 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.61 3k8xB1 ILE 1543 HD13 -0.02 -0.00 -0.15 -0.04 0.88 0.66 3k8xB1 GLU 1544 H 0.08 0.09 0.07 -0.55 8.60 8.29 3k8xB1 GLU 1544 HA 0.04 0.20 0.34 -0.75 4.29 4.11 3k8xB1 GLU 1544 HB2 0.04 -0.08 0.11 -0.04 2.09 2.12 3k8xB1 GLU 1544 HB3 0.04 0.04 -0.07 -0.04 1.99 1.96 3k8xB1 GLU 1544 HG2 0.08 0.25 -0.12 -0.04 2.34 2.52 3k8xB1 GLU 1544 HG3 0.29 -0.09 -0.09 -0.04 2.34 2.41 3k8xB1 ASP 1545 H 0.01 0.89 0.18 -0.55 8.40 8.93 3k8xB1 ASP 1545 HA -0.00 0.13 0.56 -0.75 4.63 4.56 3k8xB1 ASP 1545 HB2 0.00 -0.11 0.15 -0.04 2.71 2.72 3k8xB1 ASP 1545 HB3 0.00 0.12 0.04 -0.04 2.70 2.82 3k8xB1 GLU 1546 H -0.00 0.16 0.12 -0.55 8.60 8.33 3k8xB1 GLU 1546 HA -0.00 0.11 0.32 -0.75 4.29 3.97 3k8xB1 GLU 1546 HB2 -0.00 0.04 0.03 -0.04 2.09 2.12 3k8xB1 GLU 1546 HB3 -0.00 0.03 0.12 -0.04 1.99 2.10 3k8xB1 GLU 1546 HG2 -0.00 -0.05 0.13 -0.04 2.34 2.38 3k8xB1 GLU 1546 HG3 0.00 -0.00 0.01 -0.04 2.34 2.30 3k8xB1 ASN 1547 H 0.00 0.04 -0.20 -0.55 8.53 7.83 3k8xB1 ASN 1547 HA 0.00 0.20 0.67 -0.75 4.76 4.87 3k8xB1 ASN 1547 HB2 0.00 -0.04 0.02 -0.04 2.88 2.82 3k8xB1 ASN 1547 HB3 0.00 0.06 0.14 -0.04 2.79 2.96 3k8xB1 ASN 1547 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.00 3k8xB1 ASN 1547 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 3k8xB1 GLY 1548 H 0.01 0.57 -0.59 -0.55 8.43 7.87 3k8xB1 GLY 1548 HA2 0.02 0.04 0.20 -0.51 4.01 3.76 3k8xB1 GLY 1548 HA3 0.01 0.06 0.33 -0.51 4.01 3.91 3k8xB1 GLU 1549 H 0.01 -0.06 -0.64 -0.55 8.60 7.36 3k8xB1 GLU 1549 HA 0.00 0.16 0.66 -0.75 4.29 4.36 3k8xB1 GLU 1549 HB2 0.01 -0.13 -0.03 -0.04 2.09 1.90 3k8xB1 GLU 1549 HB3 0.01 0.13 -0.04 -0.04 1.99 2.06 3k8xB1 GLU 1549 HG2 0.00 0.06 -0.09 -0.04 2.34 2.27 3k8xB1 GLU 1549 HG3 0.00 0.00 -0.03 -0.04 2.34 2.28 3k8xB1 LEU 1550 H 0.01 0.16 0.10 -0.55 8.37 8.09 3k8xB1 LEU 1550 HA -0.03 0.17 0.44 -0.75 4.35 4.17 3k8xB1 LEU 1550 HB2 -0.04 0.02 0.06 -0.04 1.64 1.63 3k8xB1 LEU 1550 HB3 -0.26 0.01 -0.12 -0.04 1.64 1.22 3k8xB1 LEU 1550 HG -0.11 -0.01 -0.08 -0.04 1.64 1.40 3k8xB1 LEU 1550 HD13 -0.38 0.00 -0.24 -0.04 0.93 0.27 3k8xB1 LEU 1550 HD23 -0.17 -0.01 -0.34 -0.04 0.89 0.33 3k8xB1 THR 1551 H -0.03 0.79 0.40 -0.55 8.28 8.89 3k8xB1 THR 1551 HA -0.01 0.15 0.74 -0.75 4.39 4.51 3k8xB1 THR 1551 HB 0.00 -0.01 -0.19 -0.04 4.32 4.08 3k8xB1 THR 1551 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 3k8xB1 GLU 1552 H -0.01 0.12 0.14 -0.55 8.60 8.31 3k8xB1 GLU 1552 HA -0.04 0.39 0.80 -0.75 4.29 4.69 3k8xB1 GLU 1552 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.11 3k8xB1 GLU 1552 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.94 3k8xB1 GLU 1552 HG2 -0.04 0.08 -0.09 -0.04 2.34 2.24 3k8xB1 GLU 1552 HG3 -0.02 -0.08 -0.07 -0.04 2.34 2.13 3k8xB1 VAL 1553 H -0.00 0.59 0.29 -0.55 8.24 8.57 3k8xB1 VAL 1553 HA 0.00 0.17 0.74 -0.75 4.13 4.28 3k8xB1 VAL 1553 HB 0.00 -0.02 -0.12 -0.04 2.12 1.95 3k8xB1 VAL 1553 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.67 3k8xB1 VAL 1553 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.69 3k8xB1 GLU 1554 H 0.01 0.23 0.11 -0.55 8.60 8.40 3k8xB1 GLU 1554 HA 0.04 0.13 0.88 -0.75 4.29 4.59 3k8xB1 GLU 1554 HB2 0.02 0.01 0.05 -0.04 2.09 2.12 3k8xB1 GLU 1554 HB3 0.01 -0.01 0.17 -0.04 1.99 2.12 3k8xB1 GLU 1554 HG2 0.03 0.03 0.04 -0.04 2.34 2.39 3k8xB1 GLU 1554 HG3 0.03 0.05 0.10 -0.04 2.34 2.47 3k8xB1 ARG 1555 H 0.03 0.26 0.10 -0.55 8.46 8.30 3k8xB1 ARG 1555 HA -0.01 0.19 0.74 -0.75 4.34 4.50 3k8xB1 ARG 1555 HB2 -0.03 -0.04 0.11 -0.04 1.90 1.90 3k8xB1 ARG 1555 HB3 -0.01 0.06 -0.22 -0.04 1.80 1.58 3k8xB1 ARG 1555 HG2 0.01 -0.03 -0.20 -0.04 1.67 1.41 3k8xB1 ARG 1555 HG3 -0.06 0.04 -0.30 -0.04 1.67 1.31 3k8xB1 ARG 1555 HD2 -0.03 0.03 -0.11 -0.04 3.22 3.07 3k8xB1 ARG 1555 HD3 -0.01 0.03 -0.15 -0.04 3.22 3.04 3k8xB1 GLU 1556 H -0.05 0.13 0.11 -0.55 8.60 8.25 3k8xB1 GLU 1556 HA -0.05 0.21 0.70 -0.75 4.29 4.39 3k8xB1 GLU 1556 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.08 3k8xB1 GLU 1556 HB3 -0.06 0.11 -0.04 -0.04 1.99 1.96 3k8xB1 GLU 1556 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 3k8xB1 GLU 1556 HG3 -0.02 0.00 -0.06 -0.04 2.34 2.23 3k8xB1 PRO 1557 HA -1.15 -0.05 0.43 -0.51 4.44 3.17 3k8xB1 PRO 1557 HB2 0.06 0.03 0.05 -0.04 2.28 2.38 3k8xB1 PRO 1557 HB3 0.05 -0.08 0.07 -0.04 2.02 2.02 3k8xB1 PRO 1557 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 3k8xB1 PRO 1557 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 3k8xB1 PRO 1557 HD2 -0.04 0.11 0.20 -0.04 3.68 3.91 3k8xB1 PRO 1557 HD3 -0.04 0.25 0.29 -0.04 3.65 4.10 3k8xB1 GLY 1558 H -0.71 0.07 0.21 -0.55 8.43 7.45 3k8xB1 GLY 1558 HA2 0.19 -0.05 0.33 -0.51 4.01 3.97 3k8xB1 GLY 1558 HA3 0.06 0.17 0.56 -0.51 4.01 4.30 3k8xB1 ALA 1559 H -0.15 0.31 -0.07 -0.55 8.40 7.95 3k8xB1 ALA 1559 HA -0.00 0.20 0.73 -0.75 4.34 4.52 3k8xB1 ALA 1559 HB3 -0.04 0.00 0.06 -0.04 1.41 1.38 3k8xB1 ASN 1560 H 0.08 -0.10 -0.22 -0.55 8.53 7.74 3k8xB1 ASN 1560 HA -0.04 0.03 0.45 -0.75 4.76 4.44 3k8xB1 ASN 1560 HB2 -0.16 0.20 0.11 -0.04 2.88 2.98 3k8xB1 ASN 1560 HB3 0.05 -0.02 0.10 -0.04 2.79 2.89 3k8xB1 ASN 1560 HD21 0.18 -0.14 -0.02 -0.04 7.03 7.02 3k8xB1 ASN 1560 HD22 -0.13 0.43 0.09 -0.04 7.74 8.09 3k8xB1 ALA 1561 H -0.07 0.15 0.25 -0.55 8.40 8.18 3k8xB1 ALA 1561 HA 0.13 0.14 0.60 -0.75 4.34 4.47 3k8xB1 ALA 1561 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 3k8xB1 ILE 1562 H -0.35 0.15 -0.36 -0.55 8.25 7.14 3k8xB1 ILE 1562 HA -0.83 0.09 0.68 -0.75 4.18 3.37 3k8xB1 ILE 1562 HB -0.33 -0.03 -0.16 -0.04 1.89 1.34 3k8xB1 ILE 1562 HG12 -0.20 -0.12 -0.13 -0.04 1.49 1.00 3k8xB1 ILE 1562 HG13 -0.23 0.08 0.09 -0.04 1.21 1.10 3k8xB1 ILE 1562 HG23 -0.52 -0.01 -0.03 -0.04 0.93 0.33 3k8xB1 ILE 1562 HD13 -0.12 0.02 -0.12 -0.04 0.88 0.61 3k8xB1 GLY 1563 H -0.78 0.11 0.10 -0.55 8.43 7.31 3k8xB1 GLY 1563 HA2 -0.46 0.09 0.55 -0.51 4.01 3.67 3k8xB1 GLY 1563 HA3 -0.32 0.12 0.42 -0.51 4.01 3.72 3k8xB1 MET 1564 H -0.41 0.25 -0.42 -0.55 8.47 7.35 3k8xB1 MET 1564 HA -0.11 0.27 0.97 -0.75 4.52 4.90 3k8xB1 MET 1564 HB2 -0.08 -0.08 -0.11 -0.04 2.15 1.84 3k8xB1 MET 1564 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.95 3k8xB1 MET 1564 HG2 0.38 -0.00 -0.08 -0.04 2.63 2.89 3k8xB1 MET 1564 HG3 0.26 0.10 -0.10 -0.04 2.56 2.78 3k8xB1 MET 1564 HE3 -0.16 0.01 -0.13 -0.04 2.10 1.79 3k8xB1 VAL 1565 H -0.08 0.68 0.34 -0.55 8.24 8.63 3k8xB1 VAL 1565 HA -0.35 0.20 0.89 -0.75 4.13 4.11 3k8xB1 VAL 1565 HB -0.51 0.03 0.11 -0.04 2.12 1.71 3k8xB1 VAL 1565 HG13 -0.26 -0.03 -0.22 -0.04 0.97 0.42 3k8xB1 VAL 1565 HG23 -0.40 0.01 -0.17 -0.04 0.95 0.34 3k8xB1 ALA 1566 H -0.31 0.34 0.31 -0.55 8.40 8.20 3k8xB1 ALA 1566 HA -0.24 0.34 1.03 -0.75 4.34 4.72 3k8xB1 ALA 1566 HB3 -0.17 0.01 -0.01 -0.04 1.41 1.20 3k8xB1 PHE 1567 H -0.05 0.68 0.41 -0.55 8.34 8.84 3k8xB1 PHE 1567 HA -0.10 0.13 0.91 -0.75 4.62 4.80 3k8xB1 PHE 1567 HB2 -0.16 -0.01 -0.03 -0.04 3.15 2.91 3k8xB1 PHE 1567 HB3 -0.12 0.03 -0.16 -0.04 3.06 2.77 3k8xB1 PHE 1567 HD2 -0.05 0.04 -0.17 -0.04 7.28 7.06 3k8xB1 PHE 1567 HE2 -0.01 -0.00 -0.12 -0.04 7.38 7.21 3k8xB1 PHE 1567 HZ -0.54 -0.11 -0.17 -0.04 7.32 6.47 3k8xB1 LYS 1568 H -0.05 0.66 0.28 -0.55 8.42 8.75 3k8xB1 LYS 1568 HA -0.14 0.26 1.03 -0.75 4.32 4.72 3k8xB1 LYS 1568 HB2 -0.10 -0.05 0.05 -0.04 1.87 1.73 3k8xB1 LYS 1568 HB3 -0.08 -0.07 0.15 -0.04 1.79 1.74 3k8xB1 LYS 1568 HG2 -0.11 0.09 -0.22 -0.04 1.46 1.18 3k8xB1 LYS 1568 HG3 0.01 0.06 -0.03 -0.04 1.46 1.46 3k8xB1 LYS 1568 HD2 0.10 0.06 -0.08 -0.04 1.69 1.72 3k8xB1 LYS 1568 HD3 0.07 -0.08 -0.07 -0.04 1.68 1.56 3k8xB1 LYS 1568 HE2 -0.08 0.03 -0.20 -0.04 2.99 2.70 3k8xB1 LYS 1568 HE3 -0.03 0.05 -0.10 -0.04 2.99 2.88 3k8xB1 ILE 1569 H -0.46 0.78 0.34 -0.55 8.25 8.35 3k8xB1 ILE 1569 HA -0.51 0.23 1.00 -0.75 4.18 4.15 3k8xB1 ILE 1569 HB -1.75 0.03 0.06 -0.04 1.89 0.19 3k8xB1 ILE 1569 HG12 -0.53 0.00 -0.19 -0.04 1.49 0.73 3k8xB1 ILE 1569 HG13 -0.79 -0.01 -0.16 -0.04 1.21 0.21 3k8xB1 ILE 1569 HG23 -0.71 -0.01 -0.24 -0.04 0.93 -0.07 3k8xB1 ILE 1569 HD13 -0.29 -0.02 -0.17 -0.04 0.88 0.36 3k8xB1 THR 1570 H -0.47 0.62 0.31 -0.55 8.28 8.19 3k8xB1 THR 1570 HA -0.20 0.39 0.99 -0.75 4.39 4.81 3k8xB1 THR 1570 HB -0.19 -0.11 0.17 -0.04 4.32 4.16 3k8xB1 THR 1570 HG23 -0.08 0.01 -0.11 -0.04 1.22 1.00 3k8xB1 VAL 1571 H -0.06 0.66 0.26 -0.55 8.24 8.55 3k8xB1 VAL 1571 HA -0.11 0.29 1.18 -0.75 4.13 4.74 3k8xB1 VAL 1571 HB 0.24 0.01 -0.40 -0.04 2.12 1.92 3k8xB1 VAL 1571 HG13 0.38 -0.00 -0.08 -0.04 0.97 1.23 3k8xB1 VAL 1571 HG23 0.24 -0.01 -0.13 -0.04 0.95 1.01 3k8xB1 LYS 1572 H 0.24 0.61 0.29 -0.55 8.42 9.00 3k8xB1 LYS 1572 HA 0.28 0.17 0.82 -0.75 4.32 4.84 3k8xB1 LYS 1572 HB2 0.50 -0.13 0.21 -0.04 1.87 2.40 3k8xB1 LYS 1572 HB3 0.45 0.11 0.06 -0.04 1.79 2.37 3k8xB1 LYS 1572 HG2 0.18 0.03 -0.36 -0.04 1.46 1.27 3k8xB1 LYS 1572 HG3 0.16 -0.07 -0.13 -0.04 1.46 1.38 3k8xB1 LYS 1572 HD2 0.19 -0.17 0.05 -0.04 1.69 1.71 3k8xB1 LYS 1572 HD3 0.13 0.10 0.07 -0.04 1.68 1.94 3k8xB1 LYS 1572 HE2 0.08 0.11 -0.10 -0.04 2.99 3.04 3k8xB1 LYS 1572 HE3 0.08 0.11 -0.02 -0.04 2.99 3.12 3k8xB1 THR 1573 H 0.25 0.44 -0.03 -0.55 8.28 8.39 3k8xB1 THR 1573 HA -0.18 0.22 0.79 -0.75 4.39 4.47 3k8xB1 THR 1573 HB -0.21 0.04 0.03 -0.04 4.32 4.13 3k8xB1 THR 1573 HG23 0.15 0.05 -0.30 -0.04 1.22 1.07 3k8xB1 PRO 1574 HA -1.08 0.06 0.40 -0.51 4.44 3.30 3k8xB1 PRO 1574 HB2 -1.01 0.07 0.00 -0.04 2.28 1.29 3k8xB1 PRO 1574 HB3 -2.18 0.03 0.03 -0.04 2.02 -0.13 3k8xB1 PRO 1574 HG2 -0.79 0.09 -0.06 -0.04 2.03 1.23 3k8xB1 PRO 1574 HG3 -1.44 0.01 -0.01 -0.04 2.03 0.55 3k8xB1 PRO 1574 HD2 -0.76 0.12 0.11 -0.04 3.68 3.11 3k8xB1 PRO 1574 HD3 -2.14 0.14 0.05 -0.04 3.65 1.65 3k8xB1 GLU 1575 H -0.44 0.07 -0.22 -0.55 8.60 7.46 3k8xB1 GLU 1575 HA -0.38 0.20 0.60 -0.75 4.29 3.96 3k8xB1 GLU 1575 HB2 -0.40 0.12 -0.01 -0.04 2.09 1.76 3k8xB1 GLU 1575 HB3 -0.36 -0.03 0.02 -0.04 1.99 1.59 3k8xB1 GLU 1575 HG2 -0.10 -0.04 -0.19 -0.04 2.34 1.97 3k8xB1 GLU 1575 HG3 -0.15 0.29 0.01 -0.04 2.34 2.45 3k8xB1 TYR 1576 H -0.07 -0.04 -0.45 -0.55 8.29 7.18 3k8xB1 TYR 1576 HA -0.01 0.23 0.85 -0.75 4.56 4.88 3k8xB1 TYR 1576 HB2 -0.00 -0.06 0.02 -0.04 3.06 2.98 3k8xB1 TYR 1576 HB3 0.02 0.01 -0.06 -0.04 2.98 2.92 3k8xB1 TYR 1576 HD2 -0.03 -0.06 -0.05 -0.04 7.15 6.96 3k8xB1 TYR 1576 HE2 -0.04 0.14 0.01 -0.04 6.85 6.91 3k8xB1 PRO 1577 HA 0.44 0.06 0.28 -0.51 4.44 4.72 3k8xB1 PRO 1577 HB2 0.21 -0.06 -0.01 -0.04 2.28 2.38 3k8xB1 PRO 1577 HB3 0.41 0.04 0.06 -0.04 2.02 2.48 3k8xB1 PRO 1577 HG2 0.10 -0.06 0.04 -0.04 2.03 2.07 3k8xB1 PRO 1577 HG3 0.11 0.05 0.04 -0.04 2.03 2.18 3k8xB1 PRO 1577 HD2 -0.00 0.17 -0.01 -0.04 3.68 3.80 3k8xB1 PRO 1577 HD3 -0.03 0.40 -0.27 -0.04 3.65 3.71 3k8xB1 ARG 1578 H 0.15 0.13 -0.29 -0.55 8.46 7.91 3k8xB1 ARG 1578 HA 0.11 0.14 0.88 -0.75 4.34 4.72 3k8xB1 ARG 1578 HB2 0.09 0.07 0.01 -0.04 1.90 2.04 3k8xB1 ARG 1578 HB3 0.07 -0.03 0.14 -0.04 1.80 1.93 3k8xB1 ARG 1578 HG2 0.07 -0.03 -0.02 -0.04 1.67 1.65 3k8xB1 ARG 1578 HG3 0.09 -0.02 -0.04 -0.04 1.67 1.65 3k8xB1 ARG 1578 HD2 0.06 0.06 0.01 -0.04 3.22 3.30 3k8xB1 ARG 1578 HD3 0.04 -0.05 0.01 -0.04 3.22 3.18 3k8xB1 GLY 1579 H 0.19 0.42 -0.22 -0.55 8.43 8.27 3k8xB1 GLY 1579 HA2 0.12 0.12 0.05 -0.51 4.01 3.79 3k8xB1 GLY 1579 HA3 0.05 0.11 0.67 -0.51 4.01 4.33 3k8xB1 ARG 1580 H 0.05 0.58 0.35 -0.55 8.46 8.89 3k8xB1 ARG 1580 HA -0.14 0.15 0.69 -0.75 4.34 4.29 3k8xB1 ARG 1580 HB2 -0.23 0.10 0.21 -0.04 1.90 1.94 3k8xB1 ARG 1580 HB3 -0.24 -0.02 0.02 -0.04 1.80 1.52 3k8xB1 ARG 1580 HG2 0.12 0.06 0.05 -0.04 1.67 1.86 3k8xB1 ARG 1580 HG3 0.16 -0.03 -0.29 -0.04 1.67 1.47 3k8xB1 ARG 1580 HD2 0.17 -0.05 -0.08 -0.04 3.22 3.22 3k8xB1 ARG 1580 HD3 0.10 -0.09 -0.13 -0.04 3.22 3.06 3k8xB1 GLN 1581 H -0.05 0.38 0.28 -0.55 8.47 8.53 3k8xB1 GLN 1581 HA -0.13 0.34 1.29 -0.75 4.36 5.11 3k8xB1 GLN 1581 HB2 -0.05 0.04 0.04 -0.04 2.15 2.13 3k8xB1 GLN 1581 HB3 -0.08 -0.03 0.06 -0.04 2.02 1.92 3k8xB1 GLN 1581 HG2 -0.10 0.01 -0.12 -0.04 2.40 2.15 3k8xB1 GLN 1581 HG3 -0.07 -0.04 -0.30 -0.04 2.39 1.94 3k8xB1 GLN 1581 HE21 -0.06 -0.05 -0.06 -0.04 6.97 6.76 3k8xB1 GLN 1581 HE22 -0.06 0.08 -0.05 -0.04 7.69 7.62 3k8xB1 PHE 1582 H -0.37 0.46 0.42 -0.55 8.34 8.30 3k8xB1 PHE 1582 HA -0.03 0.21 0.51 -0.75 4.62 4.55 3k8xB1 PHE 1582 HB2 -0.02 0.05 0.07 -0.04 3.15 3.20 3k8xB1 PHE 1582 HB3 -0.02 0.22 0.07 -0.04 3.06 3.28 3k8xB1 PHE 1582 HD2 -0.09 0.09 -0.41 -0.04 7.28 6.83 3k8xB1 PHE 1582 HE2 -0.32 -0.04 -0.19 -0.04 7.38 6.78 3k8xB1 PHE 1582 HZ 0.12 -0.07 -0.17 -0.04 7.32 7.17 3k8xB1 VAL 1583 H 0.16 0.74 0.34 -0.55 8.24 8.93 3k8xB1 VAL 1583 HA -0.08 0.21 1.08 -0.75 4.13 4.58 3k8xB1 VAL 1583 HB 0.05 0.15 0.07 -0.04 2.12 2.34 3k8xB1 VAL 1583 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.75 3k8xB1 VAL 1583 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 3k8xB1 VAL 1584 H -0.04 0.68 0.41 -0.55 8.24 8.74 3k8xB1 VAL 1584 HA 0.03 0.31 1.03 -0.75 4.13 4.74 3k8xB1 VAL 1584 HB 0.11 -0.11 0.14 -0.04 2.12 2.22 3k8xB1 VAL 1584 HG13 0.06 -0.02 -0.21 -0.04 0.97 0.75 3k8xB1 VAL 1584 HG23 -0.31 0.01 -0.16 -0.04 0.95 0.45 3k8xB1 VAL 1585 H 0.02 0.86 0.40 -0.55 8.24 8.98 3k8xB1 VAL 1585 HA -0.04 0.24 1.14 -0.75 4.13 4.72 3k8xB1 VAL 1585 HB -0.24 0.01 -0.07 -0.04 2.12 1.78 3k8xB1 VAL 1585 HG13 -0.26 0.02 -0.06 -0.04 0.97 0.63 3k8xB1 VAL 1585 HG23 -0.11 -0.02 -0.05 -0.04 0.95 0.73 3k8xB1 ALA 1586 H 0.06 0.61 0.38 -0.55 8.40 8.90 3k8xB1 ALA 1586 HA 0.21 0.19 0.93 -0.75 4.34 4.91 3k8xB1 ALA 1586 HB3 0.00 0.00 -0.04 -0.04 1.41 1.33 3k8xB1 ASN 1587 H 0.14 0.31 0.32 -0.55 8.53 8.75 3k8xB1 ASN 1587 HA -0.07 0.16 0.85 -0.75 4.76 4.95 3k8xB1 ASN 1587 HB2 0.00 -0.02 0.19 -0.04 2.88 3.01 3k8xB1 ASN 1587 HB3 -0.09 0.10 0.14 -0.04 2.79 2.89 3k8xB1 ASN 1587 HD21 -0.84 -0.08 -0.05 -0.04 7.03 6.02 3k8xB1 ASN 1587 HD22 -0.59 0.10 0.01 -0.04 7.74 7.21 3k8xB1 ASP 1588 H -0.07 0.75 0.23 -0.55 8.40 8.77 3k8xB1 ASP 1588 HA 0.03 0.09 0.92 -0.75 4.63 4.92 3k8xB1 ASP 1588 HB2 -0.03 0.07 0.01 -0.04 2.71 2.72 3k8xB1 ASP 1588 HB3 0.05 0.02 0.24 -0.04 2.70 2.97 3k8xB1 ILE 1589 H 0.08 0.25 -0.01 -0.55 8.25 8.03 3k8xB1 ILE 1589 HA 0.06 0.15 0.09 -0.75 4.18 3.72 3k8xB1 ILE 1589 HB 0.07 0.08 -0.03 -0.04 1.89 1.97 3k8xB1 ILE 1589 HG12 0.05 0.07 -0.15 -0.04 1.49 1.42 3k8xB1 ILE 1589 HG13 0.05 -0.07 -0.10 -0.04 1.21 1.05 3k8xB1 ILE 1589 HG23 0.10 -0.00 -0.20 -0.04 0.93 0.79 3k8xB1 ILE 1589 HD13 0.05 -0.01 -0.38 -0.04 0.88 0.50 3k8xB1 THR 1590 H 0.15 -0.03 -0.53 -0.55 8.28 7.33 3k8xB1 THR 1590 HA 0.06 0.19 0.57 -0.75 4.39 4.46 3k8xB1 THR 1590 HB 0.07 0.03 0.10 -0.04 4.32 4.47 3k8xB1 THR 1590 HG23 0.14 0.04 -0.06 -0.04 1.22 1.31 3k8xB1 PHE 1591 H 0.21 0.53 -0.22 -0.55 8.34 8.30 3k8xB1 PHE 1591 HA 0.01 0.13 0.67 -0.75 4.62 4.68 3k8xB1 PHE 1591 HB2 0.01 -0.02 0.02 -0.04 3.15 3.12 3k8xB1 PHE 1591 HB3 -0.02 0.03 0.24 -0.04 3.06 3.27 3k8xB1 PHE 1591 HD2 -0.01 0.03 -0.22 -0.04 7.28 7.04 3k8xB1 PHE 1591 HE2 -0.02 0.05 -0.15 -0.04 7.38 7.21 3k8xB1 PHE 1591 HZ -0.03 0.13 -0.08 -0.04 7.32 7.31 3k8xB1 LYS 1592 H -0.22 0.26 0.13 -0.55 8.42 8.04 3k8xB1 LYS 1592 HA -0.06 0.07 0.32 -0.75 4.32 3.89 3k8xB1 LYS 1592 HB2 0.15 0.04 -0.04 -0.04 1.87 1.98 3k8xB1 LYS 1592 HB3 0.02 0.03 0.16 -0.04 1.79 1.96 3k8xB1 LYS 1592 HG2 -0.18 0.05 0.07 -0.04 1.46 1.36 3k8xB1 LYS 1592 HG3 -0.51 -0.05 -0.07 -0.04 1.46 0.79 3k8xB1 LYS 1592 HD2 0.16 -0.04 -0.03 -0.04 1.69 1.74 3k8xB1 LYS 1592 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 3k8xB1 LYS 1592 HE2 -0.07 0.01 0.02 -0.04 2.99 2.91 3k8xB1 LYS 1592 HE3 -0.23 0.02 0.01 -0.04 2.99 2.75 3k8xB1 ILE 1593 H 0.02 0.14 -0.35 -0.55 8.25 7.51 3k8xB1 ILE 1593 HA 0.04 0.28 0.21 -0.75 4.18 3.96 3k8xB1 ILE 1593 HB 0.03 0.00 0.11 -0.04 1.89 1.99 3k8xB1 ILE 1593 HG12 0.03 -0.06 -0.54 -0.04 1.49 0.88 3k8xB1 ILE 1593 HG13 0.04 0.04 -0.01 -0.04 1.21 1.24 3k8xB1 ILE 1593 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 3k8xB1 ILE 1593 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 3k8xB1 GLY 1594 H 0.09 0.34 -0.54 -0.55 8.43 7.77 3k8xB1 GLY 1594 HA2 0.01 0.13 0.26 -0.51 4.01 3.90 3k8xB1 GLY 1594 HA3 0.01 0.02 0.39 -0.51 4.01 3.91 3k8xB1 SER 1595 H 0.06 0.47 -0.14 -0.55 8.46 8.30 3k8xB1 SER 1595 HA 0.12 0.10 0.29 -0.75 4.49 4.24 3k8xB1 SER 1595 HB2 0.10 -0.07 -0.11 -0.04 3.95 3.82 3k8xB1 SER 1595 HB3 0.07 0.05 -0.03 -0.04 3.93 3.98 3k8xB1 PHE 1596 H 0.35 0.65 0.16 -0.55 8.34 8.94 3k8xB1 PHE 1596 HA -0.01 0.14 0.83 -0.75 4.62 4.83 3k8xB1 PHE 1596 HB2 -0.03 -0.10 0.05 -0.04 3.15 3.03 3k8xB1 PHE 1596 HB3 -0.06 0.02 -0.04 -0.04 3.06 2.94 3k8xB1 PHE 1596 HD2 -0.09 0.04 -0.13 -0.04 7.28 7.06 3k8xB1 PHE 1596 HE2 -0.24 -0.03 -0.07 -0.04 7.38 7.00 3k8xB1 PHE 1596 HZ 0.07 0.03 -0.09 -0.04 7.32 7.28 3k8xB1 GLY 1597 H 0.05 0.19 0.07 -0.55 8.43 8.18 3k8xB1 GLY 1597 HA2 0.07 0.25 0.87 -0.51 4.01 4.69 3k8xB1 GLY 1597 HA3 0.05 0.09 0.36 -0.51 4.01 4.00 3k8xB1 PRO 1598 HA 0.03 0.10 0.27 -0.51 4.44 4.33 3k8xB1 PRO 1598 HB2 0.02 0.07 -0.01 -0.04 2.28 2.32 3k8xB1 PRO 1598 HB3 0.02 0.11 0.06 -0.04 2.02 2.16 3k8xB1 PRO 1598 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 3k8xB1 PRO 1598 HG3 0.02 0.07 -0.13 -0.04 2.03 1.95 3k8xB1 PRO 1598 HD2 0.03 0.18 0.07 -0.04 3.68 3.92 3k8xB1 PRO 1598 HD3 0.04 0.14 0.14 -0.04 3.65 3.93 3k8xB1 GLN 1599 H 0.02 0.12 -0.22 -0.55 8.47 7.85 3k8xB1 GLN 1599 HA 0.03 0.15 0.47 -0.75 4.36 4.25 3k8xB1 GLN 1599 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.07 3k8xB1 GLN 1599 HB3 -0.04 0.08 0.02 -0.04 2.02 2.03 3k8xB1 GLN 1599 HG2 0.00 0.07 0.01 -0.04 2.40 2.44 3k8xB1 GLN 1599 HG3 0.01 -0.09 0.02 -0.04 2.39 2.30 3k8xB1 GLN 1599 HE21 0.03 0.11 0.04 -0.04 6.97 7.10 3k8xB1 GLN 1599 HE22 0.01 -0.11 0.03 -0.04 7.69 7.59 3k8xB1 GLU 1600 H -0.00 0.05 -0.21 -0.55 8.60 7.89 3k8xB1 GLU 1600 HA -0.01 0.07 0.46 -0.75 4.29 4.06 3k8xB1 GLU 1600 HB2 -0.00 0.00 0.18 -0.04 2.09 2.23 3k8xB1 GLU 1600 HB3 -0.11 0.09 -0.05 -0.04 1.99 1.88 3k8xB1 GLU 1600 HG2 -0.18 0.31 0.01 -0.04 2.34 2.44 3k8xB1 GLU 1600 HG3 -0.22 -0.09 -0.05 -0.04 2.34 1.94 3k8xB1 ASP 1601 H 0.08 0.49 -0.21 -0.55 8.40 8.22 3k8xB1 ASP 1601 HA 0.11 0.05 0.35 -0.75 4.63 4.39 3k8xB1 ASP 1601 HB2 0.05 0.06 0.09 -0.04 2.71 2.87 3k8xB1 ASP 1601 HB3 0.03 0.18 -0.01 -0.04 2.70 2.86 3k8xB1 GLU 1602 H 0.07 0.54 -0.04 -0.55 8.60 8.63 3k8xB1 GLU 1602 HA 0.05 0.05 0.35 -0.75 4.29 3.98 3k8xB1 GLU 1602 HB2 0.06 0.02 0.10 -0.04 2.09 2.24 3k8xB1 GLU 1602 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 3k8xB1 GLU 1602 HG2 0.03 0.16 0.12 -0.04 2.34 2.61 3k8xB1 GLU 1602 HG3 0.03 -0.03 0.00 -0.04 2.34 2.29 3k8xB1 PHE 1603 H 0.20 0.45 -0.28 -0.55 8.34 8.16 3k8xB1 PHE 1603 HA -0.04 0.06 0.44 -0.75 4.62 4.33 3k8xB1 PHE 1603 HB2 -0.06 -0.00 0.09 -0.04 3.15 3.14 3k8xB1 PHE 1603 HB3 -0.04 0.04 0.13 -0.04 3.06 3.15 3k8xB1 PHE 1603 HD2 -0.08 -0.02 -0.16 -0.04 7.28 6.98 3k8xB1 PHE 1603 HE2 -0.17 -0.07 -0.37 -0.04 7.38 6.73 3k8xB1 PHE 1603 HZ -0.24 0.13 -0.04 -0.04 7.32 7.14 3k8xB1 PHE 1604 H 0.28 0.60 -0.12 -0.55 8.34 8.55 3k8xB1 PHE 1604 HA -0.16 -0.01 0.32 -0.75 4.62 4.02 3k8xB1 PHE 1604 HB2 0.02 0.01 0.07 -0.04 3.15 3.21 3k8xB1 PHE 1604 HB3 0.00 0.09 0.12 -0.04 3.06 3.24 3k8xB1 PHE 1604 HD2 -0.11 -0.01 -0.22 -0.04 7.28 6.90 3k8xB1 PHE 1604 HE2 -0.73 0.04 -0.12 -0.04 7.38 6.52 3k8xB1 PHE 1604 HZ -0.45 0.07 -0.12 -0.04 7.32 6.78 3k8xB1 ASN 1605 H 0.14 0.55 -0.24 -0.55 8.53 8.43 3k8xB1 ASN 1605 HA 0.06 0.03 0.34 -0.75 4.76 4.44 3k8xB1 ASN 1605 HB2 0.08 -0.03 0.00 -0.04 2.88 2.89 3k8xB1 ASN 1605 HB3 0.03 0.08 0.11 -0.04 2.79 2.97 3k8xB1 ASN 1605 HD21 -0.00 0.00 -0.09 -0.04 7.03 6.90 3k8xB1 ASN 1605 HD22 0.00 0.02 -0.11 -0.04 7.74 7.61 3k8xB1 LYS 1606 H -0.10 0.53 -0.15 -0.55 8.42 8.15 3k8xB1 LYS 1606 HA -0.08 0.01 0.41 -0.75 4.32 3.91 3k8xB1 LYS 1606 HB2 -0.25 0.10 0.17 -0.04 1.87 1.85 3k8xB1 LYS 1606 HB3 -0.16 -0.07 -0.04 -0.04 1.79 1.47 3k8xB1 LYS 1606 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 3k8xB1 LYS 1606 HG3 -0.04 0.09 0.07 -0.04 1.46 1.55 3k8xB1 LYS 1606 HD2 -0.01 -0.09 -0.03 -0.04 1.69 1.52 3k8xB1 LYS 1606 HD3 -0.02 0.11 0.06 -0.04 1.68 1.78 3k8xB1 LYS 1606 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 3k8xB1 LYS 1606 HE3 0.02 -0.09 -0.08 -0.04 2.99 2.80 3k8xB1 VAL 1607 H -0.43 0.56 -0.20 -0.55 8.24 7.63 3k8xB1 VAL 1607 HA -0.33 0.00 0.41 -0.75 4.13 3.46 3k8xB1 VAL 1607 HB -0.54 0.09 0.08 -0.04 2.12 1.71 3k8xB1 VAL 1607 HG13 -0.33 -0.00 -0.18 -0.04 0.97 0.42 3k8xB1 VAL 1607 HG23 -0.94 0.02 -0.10 -0.04 0.95 -0.11 3k8xB1 THR 1608 H -0.30 0.55 -0.13 -0.55 8.28 7.85 3k8xB1 THR 1608 HA -0.18 0.05 0.38 -0.75 4.39 3.89 3k8xB1 THR 1608 HB -0.11 0.09 0.13 -0.04 4.32 4.39 3k8xB1 THR 1608 HG23 -0.06 -0.00 -0.15 -0.04 1.22 0.96 3k8xB1 GLU 1609 H -0.08 0.50 -0.17 -0.55 8.60 8.30 3k8xB1 GLU 1609 HA -0.04 0.05 0.41 -0.75 4.29 3.95 3k8xB1 GLU 1609 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 3k8xB1 GLU 1609 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.89 3k8xB1 GLU 1609 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 3k8xB1 GLU 1609 HG3 -0.03 0.09 0.03 -0.04 2.34 2.39 3k8xB1 TYR 1610 H 0.03 0.64 -0.14 -0.55 8.29 8.28 3k8xB1 TYR 1610 HA -0.08 -0.03 0.46 -0.75 4.56 4.16 3k8xB1 TYR 1610 HB2 -0.13 -0.03 0.11 -0.04 3.06 2.96 3k8xB1 TYR 1610 HB3 -0.16 0.15 0.20 -0.04 2.98 3.12 3k8xB1 TYR 1610 HD2 -0.10 0.03 -0.15 -0.04 7.15 6.89 3k8xB1 TYR 1610 HE2 -0.08 0.01 -0.11 -0.04 6.85 6.64 3k8xB1 ALA 1611 H 0.05 0.53 -0.19 -0.55 8.40 8.24 3k8xB1 ALA 1611 HA -0.00 -0.02 0.32 -0.75 4.34 3.89 3k8xB1 ALA 1611 HB3 0.00 0.08 0.01 -0.04 1.41 1.46 3k8xB1 ARG 1612 H -0.04 0.51 -0.09 -0.55 8.46 8.28 3k8xB1 ARG 1612 HA -0.04 0.08 0.36 -0.75 4.34 3.99 3k8xB1 ARG 1612 HB2 -0.04 -0.02 0.14 -0.04 1.90 1.94 3k8xB1 ARG 1612 HB3 -0.03 -0.02 -0.04 -0.04 1.80 1.67 3k8xB1 ARG 1612 HG2 -0.03 0.03 -0.00 -0.04 1.67 1.63 3k8xB1 ARG 1612 HG3 -0.04 0.16 0.04 -0.04 1.67 1.78 3k8xB1 ARG 1612 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.05 3k8xB1 ARG 1612 HD3 -0.02 -0.10 -0.13 -0.04 3.22 2.93 3k8xB1 LYS 1613 H -0.08 0.62 -0.12 -0.55 8.42 8.28 3k8xB1 LYS 1613 HA -0.07 0.02 0.43 -0.75 4.32 3.94 3k8xB1 LYS 1613 HB2 -0.07 -0.10 0.09 -0.04 1.87 1.75 3k8xB1 LYS 1613 HB3 -0.13 0.14 0.17 -0.04 1.79 1.93 3k8xB1 LYS 1613 HG2 -0.13 -0.10 -0.02 -0.04 1.46 1.18 3k8xB1 LYS 1613 HG3 -0.15 0.07 -0.26 -0.04 1.46 1.08 3k8xB1 LYS 1613 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 3k8xB1 LYS 1613 HD3 -0.07 0.03 0.06 -0.04 1.68 1.67 3k8xB1 LYS 1613 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.87 3k8xB1 LYS 1613 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 3k8xB1 ARG 1614 H -0.16 0.33 -0.31 -0.55 8.46 7.77 3k8xB1 ARG 1614 HA -0.12 0.06 0.59 -0.75 4.34 4.12 3k8xB1 ARG 1614 HB2 -0.21 0.09 0.13 -0.04 1.90 1.88 3k8xB1 ARG 1614 HB3 -0.14 -0.03 0.09 -0.04 1.80 1.68 3k8xB1 ARG 1614 HG2 -0.21 -0.05 0.01 -0.04 1.67 1.38 3k8xB1 ARG 1614 HG3 -0.30 -0.06 -0.07 -0.04 1.67 1.20 3k8xB1 ARG 1614 HD2 -0.97 0.15 -0.05 -0.04 3.22 2.30 3k8xB1 ARG 1614 HD3 -0.38 -0.05 -0.05 -0.04 3.22 2.71 3k8xB1 GLY 1615 H -0.06 0.29 -0.28 -0.55 8.43 7.83 3k8xB1 GLY 1615 HA2 -0.03 0.06 0.34 -0.51 4.01 3.88 3k8xB1 GLY 1615 HA3 -0.03 0.04 0.60 -0.51 4.01 4.11 3k8xB1 ILE 1616 H -0.04 0.40 0.03 -0.55 8.25 8.09 3k8xB1 ILE 1616 HA 0.00 0.30 0.51 -0.75 4.18 4.24 3k8xB1 ILE 1616 HB -0.04 -0.08 -0.05 -0.04 1.89 1.67 3k8xB1 ILE 1616 HG12 -0.01 -0.22 -0.20 -0.04 1.49 1.02 3k8xB1 ILE 1616 HG13 -0.00 0.38 0.19 -0.04 1.21 1.74 3k8xB1 ILE 1616 HG23 0.03 -0.05 -0.08 -0.04 0.93 0.79 3k8xB1 ILE 1616 HD13 -0.06 -0.04 -0.07 -0.04 0.88 0.68 3k8xB1 PRO 1617 HA 0.10 0.20 0.58 -0.51 4.44 4.82 3k8xB1 PRO 1617 HB2 0.10 -0.16 0.02 -0.04 2.28 2.20 3k8xB1 PRO 1617 HB3 0.31 0.03 0.05 -0.04 2.02 2.37 3k8xB1 PRO 1617 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3k8xB1 PRO 1617 HG3 0.06 0.11 0.10 -0.04 2.03 2.25 3k8xB1 PRO 1617 HD2 0.10 0.27 0.49 -0.04 3.68 4.50 3k8xB1 PRO 1617 HD3 0.02 0.33 0.36 -0.04 3.65 4.31 3k8xB1 ARG 1618 H 0.00 0.71 0.32 -0.55 8.46 8.94 3k8xB1 ARG 1618 HA 0.01 0.09 0.96 -0.75 4.34 4.65 3k8xB1 ARG 1618 HB2 -0.06 0.05 -0.00 -0.04 1.90 1.85 3k8xB1 ARG 1618 HB3 -0.07 0.06 0.17 -0.04 1.80 1.91 3k8xB1 ARG 1618 HG2 -0.11 0.01 -0.28 -0.04 1.67 1.25 3k8xB1 ARG 1618 HG3 -0.19 -0.06 -0.13 -0.04 1.67 1.25 3k8xB1 ARG 1618 HD2 -0.31 -0.11 -0.15 -0.04 3.22 2.60 3k8xB1 ARG 1618 HD3 -0.14 0.04 -0.06 -0.04 3.22 3.03 3k8xB1 ILE 1619 H 0.05 0.70 0.33 -0.55 8.25 8.78 3k8xB1 ILE 1619 HA -0.01 0.27 0.88 -0.75 4.18 4.56 3k8xB1 ILE 1619 HB 0.09 0.06 0.22 -0.04 1.89 2.22 3k8xB1 ILE 1619 HG12 -0.06 -0.06 -0.14 -0.04 1.49 1.20 3k8xB1 ILE 1619 HG13 0.02 -0.01 -0.12 -0.04 1.21 1.06 3k8xB1 ILE 1619 HG23 0.14 -0.05 -0.24 -0.04 0.93 0.74 3k8xB1 ILE 1619 HD13 -0.02 0.06 -0.39 -0.04 0.88 0.49 3k8xB1 TYR 1620 H 0.07 0.82 0.46 -0.55 8.29 9.09 3k8xB1 TYR 1620 HA -0.01 0.29 1.12 -0.75 4.56 5.21 3k8xB1 TYR 1620 HB2 0.04 0.03 -0.06 -0.04 3.06 3.03 3k8xB1 TYR 1620 HB3 0.03 0.08 0.13 -0.04 2.98 3.17 3k8xB1 TYR 1620 HD2 0.12 0.16 -0.16 -0.04 7.15 7.24 3k8xB1 TYR 1620 HE2 0.13 -0.06 -0.14 -0.04 6.85 6.74 3k8xB1 LEU 1621 H 0.06 0.76 0.39 -0.55 8.37 9.03 3k8xB1 LEU 1621 HA -0.31 0.19 1.00 -0.75 4.35 4.48 3k8xB1 LEU 1621 HB2 -0.22 -0.07 0.23 -0.04 1.64 1.54 3k8xB1 LEU 1621 HB3 -0.52 -0.03 0.03 -0.04 1.64 1.08 3k8xB1 LEU 1621 HG -0.11 0.11 -0.13 -0.04 1.64 1.48 3k8xB1 LEU 1621 HD13 -0.80 -0.02 -0.11 -0.04 0.93 -0.04 3k8xB1 LEU 1621 HD23 -0.14 0.01 -0.21 -0.04 0.89 0.52 3k8xB1 ALA 1622 H -0.44 0.80 0.30 -0.55 8.40 8.51 3k8xB1 ALA 1622 HA -0.39 0.01 0.63 -0.75 4.34 3.83 3k8xB1 ALA 1622 HB3 -0.39 0.00 0.02 -0.04 1.41 1.01 3k8xB1 ALA 1623 H -0.01 0.21 0.13 -0.55 8.40 8.18 3k8xB1 ALA 1623 HA 0.03 0.08 0.80 -0.75 4.34 4.49 3k8xB1 ALA 1623 HB3 0.06 0.02 0.00 -0.04 1.41 1.45 3k8xB1 ASN 1624 H 0.06 0.60 0.21 -0.55 8.53 8.86 3k8xB1 ASN 1624 HA 0.04 0.25 0.93 -0.75 4.76 5.23 3k8xB1 ASN 1624 HB2 0.15 0.13 0.18 -0.04 2.88 3.29 3k8xB1 ASN 1624 HB3 0.03 0.03 -0.17 -0.04 2.79 2.64 3k8xB1 ASN 1624 HD21 0.25 -0.03 -0.01 -0.04 7.03 7.20 3k8xB1 ASN 1624 HD22 0.24 -0.03 -0.06 -0.04 7.74 7.85 3k8xB1 SER 1625 H 0.10 0.35 -0.10 -0.55 8.46 8.27 3k8xB1 SER 1625 HA 0.08 0.11 0.85 -0.75 4.49 4.77 3k8xB1 SER 1625 HB2 0.07 0.05 0.00 -0.04 3.95 4.03 3k8xB1 SER 1625 HB3 0.05 -0.09 0.14 -0.04 3.93 4.00 3k8xB1 GLY 1626 H 0.27 0.01 -0.06 -0.55 8.43 8.10 3k8xB1 GLY 1626 HA2 0.11 -0.04 0.41 -0.51 4.01 3.99 3k8xB1 GLY 1626 HA3 0.08 0.09 0.41 -0.51 4.01 4.08 3k8xB1 ALA 1627 H 0.01 0.02 0.20 -0.55 8.40 8.09 3k8xB1 ALA 1627 HA 0.13 0.06 0.54 -0.75 4.34 4.32 3k8xB1 ALA 1627 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3k8xB1 ARG 1628 H 0.11 0.52 0.19 -0.55 8.46 8.72 3k8xB1 ARG 1628 HA 0.06 0.06 0.53 -0.75 4.34 4.24 3k8xB1 ARG 1628 HB2 0.08 -0.11 -0.22 -0.04 1.90 1.61 3k8xB1 ARG 1628 HB3 0.05 0.00 0.06 -0.04 1.80 1.87 3k8xB1 ARG 1628 HG2 0.04 0.18 0.03 -0.04 1.67 1.87 3k8xB1 ARG 1628 HG3 0.05 0.01 0.06 -0.04 1.67 1.75 3k8xB1 ARG 1628 HD2 0.06 -0.09 0.05 -0.04 3.22 3.19 3k8xB1 ARG 1628 HD3 0.05 0.02 0.02 -0.04 3.22 3.27 3k8xB1 ILE 1629 H 0.03 0.16 0.25 -0.55 8.25 8.15 3k8xB1 ILE 1629 HA 0.02 0.27 0.77 -0.75 4.18 4.48 3k8xB1 ILE 1629 HB 0.01 -0.00 0.16 -0.04 1.89 2.02 3k8xB1 ILE 1629 HG12 0.02 0.01 0.04 -0.04 1.49 1.52 3k8xB1 ILE 1629 HG13 0.01 -0.01 -0.31 -0.04 1.21 0.86 3k8xB1 ILE 1629 HG23 0.02 0.04 -0.11 -0.04 0.93 0.83 3k8xB1 ILE 1629 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 3k8xB1 GLY 1630 H 0.01 0.49 0.35 -0.55 8.43 8.73 3k8xB1 GLY 1630 HA2 0.00 0.03 0.43 -0.51 4.01 3.96 3k8xB1 GLY 1630 HA3 0.00 0.06 0.37 -0.51 4.01 3.94 3k8xB1 MET 1631 H -0.00 0.20 0.18 -0.55 8.47 8.30 3k8xB1 MET 1631 HA -0.01 0.20 0.62 -0.75 4.52 4.58 3k8xB1 MET 1631 HB2 -0.01 -0.00 -0.02 -0.04 2.15 2.08 3k8xB1 MET 1631 HB3 -0.02 -0.03 0.03 -0.04 2.03 1.97 3k8xB1 MET 1631 HG2 -0.02 0.05 0.07 -0.04 2.63 2.70 3k8xB1 MET 1631 HG3 -0.01 -0.00 -0.29 -0.04 2.56 2.22 3k8xB1 MET 1631 HE3 -0.00 -0.00 -0.06 -0.04 2.10 1.99 3k8xB1 ALA 1632 H -0.02 0.22 0.03 -0.55 8.40 8.09 3k8xB1 ALA 1632 HA -0.01 0.05 0.56 -0.75 4.34 4.19 3k8xB1 ALA 1632 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 3k8xB1 GLU 1633 H -0.01 0.27 0.27 -0.55 8.60 8.58 3k8xB1 GLU 1633 HA 0.00 0.10 0.34 -0.75 4.29 3.98 3k8xB1 GLU 1633 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.17 3k8xB1 GLU 1633 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 3k8xB1 GLU 1633 HG2 -0.01 0.11 0.12 -0.04 2.34 2.52 3k8xB1 GLU 1633 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 3k8xB1 GLU 1634 H -0.02 0.04 -0.05 -0.55 8.60 8.02 3k8xB1 GLU 1634 HA -0.03 0.14 0.45 -0.75 4.29 4.09 3k8xB1 GLU 1634 HB2 -0.04 0.09 0.09 -0.04 2.09 2.18 3k8xB1 GLU 1634 HB3 -0.05 -0.02 0.10 -0.04 1.99 1.99 3k8xB1 GLU 1634 HG2 0.00 0.09 -0.39 -0.04 2.34 1.99 3k8xB1 GLU 1634 HG3 -0.00 0.08 -0.07 -0.04 2.34 2.31 3k8xB1 ILE 1635 H 0.02 0.31 -0.58 -0.55 8.25 7.45 3k8xB1 ILE 1635 HA 0.06 0.15 0.77 -0.75 4.18 4.41 3k8xB1 ILE 1635 HB 0.01 0.11 0.03 -0.04 1.89 2.01 3k8xB1 ILE 1635 HG12 0.01 -0.15 -0.13 -0.04 1.49 1.18 3k8xB1 ILE 1635 HG13 0.00 0.02 -0.04 -0.04 1.21 1.15 3k8xB1 ILE 1635 HG23 0.05 -0.00 -0.05 -0.04 0.93 0.88 3k8xB1 ILE 1635 HD13 0.02 0.03 -0.24 -0.04 0.88 0.66 3k8xB1 VAL 1636 H 0.06 0.27 -0.03 -0.55 8.24 7.99 3k8xB1 VAL 1636 HA 0.35 0.02 0.36 -0.75 4.13 4.10 3k8xB1 VAL 1636 HB 0.05 0.13 0.14 -0.04 2.12 2.39 3k8xB1 VAL 1636 HG13 0.10 -0.01 -0.05 -0.04 0.97 0.98 3k8xB1 VAL 1636 HG23 0.05 -0.01 0.06 -0.04 0.95 1.00 3k8xB1 PRO 1637 HA -0.06 0.12 0.49 -0.51 4.44 4.47 3k8xB1 PRO 1637 HB2 -0.02 0.02 -0.06 -0.04 2.28 2.18 3k8xB1 PRO 1637 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 3k8xB1 PRO 1637 HG2 -0.02 0.03 0.00 -0.04 2.03 2.01 3k8xB1 PRO 1637 HG3 -0.01 0.02 0.02 -0.04 2.03 2.01 3k8xB1 PRO 1637 HD2 0.03 0.16 -0.46 -0.04 3.68 3.36 3k8xB1 PRO 1637 HD3 0.02 0.34 0.08 -0.04 3.65 4.05 3k8xB1 LEU 1638 H 0.03 0.24 -0.37 -0.55 8.37 7.71 3k8xB1 LEU 1638 HA -0.07 0.24 0.64 -0.75 4.35 4.41 3k8xB1 LEU 1638 HB2 0.01 -0.16 0.20 -0.04 1.64 1.66 3k8xB1 LEU 1638 HB3 0.01 -0.00 -0.07 -0.04 1.64 1.53 3k8xB1 LEU 1638 HG 0.04 0.10 0.06 -0.04 1.64 1.80 3k8xB1 LEU 1638 HD13 0.05 -0.04 -0.04 -0.04 0.93 0.86 3k8xB1 LEU 1638 HD23 0.03 -0.00 0.03 -0.04 0.89 0.91 3k8xB1 PHE 1639 H -0.14 0.27 -0.15 -0.55 8.34 7.77 3k8xB1 PHE 1639 HA -0.11 0.15 0.88 -0.75 4.62 4.78 3k8xB1 PHE 1639 HB2 -0.11 -0.06 0.05 -0.04 3.15 2.99 3k8xB1 PHE 1639 HB3 -0.06 0.05 0.03 -0.04 3.06 3.03 3k8xB1 PHE 1639 HD2 -0.14 0.13 -0.19 -0.04 7.28 7.03 3k8xB1 PHE 1639 HE2 -0.15 -0.03 -0.04 -0.04 7.38 7.12 3k8xB1 PHE 1639 HZ -0.10 -0.02 -0.03 -0.04 7.32 7.13 3k8xB1 GLN 1640 H -0.24 0.74 0.45 -0.55 8.47 8.87 3k8xB1 GLN 1640 HA -0.34 0.21 0.96 -0.75 4.36 4.43 3k8xB1 GLN 1640 HB2 -1.86 -0.06 -0.04 -0.04 2.15 0.15 3k8xB1 GLN 1640 HB3 -0.68 0.05 -0.02 -0.04 2.02 1.33 3k8xB1 GLN 1640 HG2 -0.26 -0.02 -0.05 -0.04 2.40 2.03 3k8xB1 GLN 1640 HG3 -0.17 -0.05 -0.04 -0.04 2.39 2.08 3k8xB1 GLN 1640 HE21 -0.12 0.07 -0.09 -0.04 6.97 6.78 3k8xB1 GLN 1640 HE22 -0.10 -0.04 -0.16 -0.04 7.69 7.34 3k8xB1 VAL 1641 H -0.34 0.21 0.18 -0.55 8.24 7.74 3k8xB1 VAL 1641 HA -0.39 0.20 0.95 -0.75 4.13 4.14 3k8xB1 VAL 1641 HB -1.65 -0.02 0.14 -0.04 2.12 0.56 3k8xB1 VAL 1641 HG13 -1.49 0.01 -0.14 -0.04 0.97 -0.69 3k8xB1 VAL 1641 HG23 -0.45 0.03 -0.03 -0.04 0.95 0.46 3k8xB1 ALA 1642 H -0.22 0.56 0.14 -0.55 8.40 8.34 3k8xB1 ALA 1642 HA 0.00 0.13 0.71 -0.75 4.34 4.42 3k8xB1 ALA 1642 HB3 -0.77 -0.03 0.04 -0.04 1.41 0.61 3k8xB1 TRP 1643 H 0.00 0.27 -0.04 -0.55 7.97 7.66 3k8xB1 TRP 1643 HA 0.10 0.06 0.37 -0.75 4.62 4.39 3k8xB1 TRP 1643 HB2 0.03 -0.07 -0.13 -0.04 3.23 3.01 3k8xB1 TRP 1643 HB3 0.04 0.03 -0.16 -0.04 3.23 3.11 3k8xB1 TRP 1643 HD1 0.03 -0.04 0.09 -0.04 7.22 7.27 3k8xB1 TRP 1643 HE1 -0.02 -0.03 0.10 -0.04 10.20 10.21 3k8xB1 TRP 1643 HE3 0.09 0.08 -0.02 -0.04 7.59 7.70 3k8xB1 TRP 1643 HZ2 -0.05 -0.01 0.05 -0.04 7.44 7.38 3k8xB1 TRP 1643 HZ3 0.03 0.04 -0.03 -0.04 7.13 7.12 3k8xB1 TRP 1643 HH2 -0.04 -0.00 0.02 -0.04 7.19 7.12 3k8xB1 ASN 1644 H 0.31 0.38 0.03 -0.55 8.53 8.70 3k8xB1 ASN 1644 HA 0.10 0.10 0.53 -0.75 4.76 4.73 3k8xB1 ASN 1644 HB2 0.15 -0.03 -0.09 -0.04 2.88 2.87 3k8xB1 ASN 1644 HB3 0.08 0.03 -0.15 -0.04 2.79 2.71 3k8xB1 ASN 1644 HD21 0.01 0.05 -0.11 -0.04 7.03 6.93 3k8xB1 ASN 1644 HD22 0.08 0.10 -0.38 -0.04 7.74 7.49 3k8xB1 ASP 1645 H 0.16 0.17 -0.09 -0.55 8.40 8.09 3k8xB1 ASP 1645 HA 0.07 0.08 0.37 -0.75 4.63 4.39 3k8xB1 ASP 1645 HB2 0.04 0.08 0.06 -0.04 2.71 2.85 3k8xB1 ASP 1645 HB3 0.04 -0.03 0.01 -0.04 2.70 2.69 3k8xB1 ALA 1646 H 0.05 0.17 -0.01 -0.55 8.40 8.06 3k8xB1 ALA 1646 HA -0.30 0.03 0.24 -0.75 4.34 3.55 3k8xB1 ALA 1646 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 3k8xB1 ALA 1647 H -0.07 0.01 -0.27 -0.55 8.40 7.52 3k8xB1 ALA 1647 HA -0.13 0.09 0.68 -0.75 4.34 4.23 3k8xB1 ALA 1647 HB3 -0.05 -0.00 0.02 -0.04 1.41 1.33 3k8xB1 ASN 1648 H -0.11 0.07 0.12 -0.55 8.53 8.07 3k8xB1 ASN 1648 HA -0.11 0.04 0.30 -0.75 4.76 4.24 3k8xB1 ASN 1648 HB2 -0.04 0.00 0.10 -0.04 2.88 2.90 3k8xB1 ASN 1648 HB3 -0.05 -0.03 0.08 -0.04 2.79 2.75 3k8xB1 ASN 1648 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 3k8xB1 ASN 1648 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.72 3k8xB1 PRO 1649 HA -0.06 0.11 0.36 -0.51 4.44 4.33 3k8xB1 PRO 1649 HB2 -1.12 -0.06 0.14 -0.04 2.28 1.20 3k8xB1 PRO 1649 HB3 -0.61 0.11 -0.02 -0.04 2.02 1.46 3k8xB1 PRO 1649 HG2 -0.84 -0.03 0.14 -0.04 2.03 1.25 3k8xB1 PRO 1649 HG3 -0.72 0.26 0.16 -0.04 2.03 1.69 3k8xB1 PRO 1649 HD2 -0.23 0.07 -0.01 -0.04 3.68 3.47 3k8xB1 PRO 1649 HD3 -0.25 -0.02 0.14 -0.04 3.65 3.49 3k8xB1 ASP 1650 H 0.03 0.23 0.28 -0.55 8.40 8.39 3k8xB1 ASP 1650 HA 0.19 0.09 0.41 -0.75 4.63 4.56 3k8xB1 ASP 1650 HB2 0.09 -0.01 0.19 -0.04 2.71 2.94 3k8xB1 ASP 1650 HB3 0.04 0.13 -0.12 -0.04 2.70 2.71 3k8xB1 LYS 1651 H 0.09 0.09 0.24 -0.55 8.42 8.29 3k8xB1 LYS 1651 HA 0.06 0.22 0.81 -0.75 4.32 4.66 3k8xB1 LYS 1651 HB2 0.04 0.03 0.14 -0.04 1.87 2.04 3k8xB1 LYS 1651 HB3 0.06 -0.01 0.10 -0.04 1.79 1.89 3k8xB1 LYS 1651 HG2 0.03 -0.00 0.07 -0.04 1.46 1.52 3k8xB1 LYS 1651 HG3 0.03 -0.01 0.10 -0.04 1.46 1.54 3k8xB1 LYS 1651 HD2 0.02 -0.01 0.08 -0.04 1.69 1.74 3k8xB1 LYS 1651 HD3 0.04 0.04 0.17 -0.04 1.68 1.89 3k8xB1 LYS 1651 HE2 0.02 0.02 0.06 -0.04 2.99 3.05 3k8xB1 LYS 1651 HE3 0.03 0.01 0.07 -0.04 2.99 3.05 3k8xB1 GLY 1652 H 0.21 0.01 -0.08 -0.55 8.43 8.03 3k8xB1 GLY 1652 HA2 0.20 0.07 0.08 -0.51 4.01 3.85 3k8xB1 GLY 1652 HA3 0.06 0.27 0.78 -0.51 4.01 4.61 3k8xB1 PHE 1653 H -0.23 0.38 0.18 -0.55 8.34 8.11 3k8xB1 PHE 1653 HA 0.02 -0.02 0.52 -0.75 4.62 4.38 3k8xB1 PHE 1653 HB2 -0.32 0.01 -0.08 -0.04 3.15 2.71 3k8xB1 PHE 1653 HB3 -0.23 0.04 -0.16 -0.04 3.06 2.68 3k8xB1 PHE 1653 HD2 -0.06 -0.01 -0.26 -0.04 7.28 6.90 3k8xB1 PHE 1653 HE2 -0.03 0.01 -0.14 -0.04 7.38 7.18 3k8xB1 PHE 1653 HZ -0.04 0.01 -0.08 -0.04 7.32 7.17 3k8xB1 GLN 1654 H -0.02 0.62 0.23 -0.55 8.47 8.74 3k8xB1 GLN 1654 HA -0.06 0.18 0.78 -0.75 4.36 4.50 3k8xB1 GLN 1654 HB2 0.00 -0.00 -0.05 -0.04 2.15 2.06 3k8xB1 GLN 1654 HB3 -0.07 -0.00 0.04 -0.04 2.02 1.94 3k8xB1 GLN 1654 HG2 0.12 -0.01 -0.03 -0.04 2.40 2.44 3k8xB1 GLN 1654 HG3 0.23 -0.01 -0.03 -0.04 2.39 2.54 3k8xB1 GLN 1654 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 3k8xB1 GLN 1654 HE22 0.05 -0.02 0.02 -0.04 7.69 7.70 3k8xB1 TYR 1655 H -0.16 0.17 0.23 -0.55 8.29 7.98 3k8xB1 TYR 1655 HA 0.13 0.14 0.32 -0.75 4.56 4.40 3k8xB1 TYR 1655 HB2 0.08 -0.01 0.22 -0.04 3.06 3.31 3k8xB1 TYR 1655 HB3 0.05 0.19 0.13 -0.04 2.98 3.30 3k8xB1 TYR 1655 HD2 0.10 0.09 -0.37 -0.04 7.15 6.93 3k8xB1 TYR 1655 HE2 -0.12 -0.01 -0.16 -0.04 6.85 6.52 3k8xB1 LEU 1656 H 0.29 0.30 0.24 -0.55 8.37 8.65 3k8xB1 LEU 1656 HA 0.06 0.26 0.97 -0.75 4.35 4.89 3k8xB1 LEU 1656 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 3k8xB1 LEU 1656 HB3 -0.02 0.06 0.12 -0.04 1.64 1.76 3k8xB1 LEU 1656 HG 0.02 -0.05 -0.19 -0.04 1.64 1.37 3k8xB1 LEU 1656 HD13 -0.43 0.00 -0.07 -0.04 0.93 0.39 3k8xB1 LEU 1656 HD23 -0.28 0.04 -0.07 -0.04 0.89 0.54 3k8xB1 TYR 1657 H -0.10 0.60 0.36 -0.55 8.29 8.60 3k8xB1 TYR 1657 HA 0.15 0.07 0.94 -0.75 4.56 4.97 3k8xB1 TYR 1657 HB2 0.18 0.01 -0.33 -0.04 3.06 2.88 3k8xB1 TYR 1657 HB3 0.33 0.01 -0.44 -0.04 2.98 2.84 3k8xB1 TYR 1657 HD2 0.06 0.03 -0.46 -0.04 7.15 6.74 3k8xB1 TYR 1657 HE2 -0.05 0.01 -0.43 -0.04 6.85 6.34 3k8xB1 LEU 1658 H 0.34 0.81 0.31 -0.55 8.37 9.29 3k8xB1 LEU 1658 HA 0.08 0.23 1.05 -0.75 4.35 4.95 3k8xB1 LEU 1658 HB2 0.21 -0.03 0.09 -0.04 1.64 1.86 3k8xB1 LEU 1658 HB3 0.12 -0.04 0.08 -0.04 1.64 1.76 3k8xB1 LEU 1658 HG 0.12 -0.02 -0.13 -0.04 1.64 1.57 3k8xB1 LEU 1658 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.78 3k8xB1 LEU 1658 HD23 0.08 0.04 -0.11 -0.04 0.89 0.86 3k8xB1 THR 1659 H 0.12 0.21 0.22 -0.55 8.28 8.28 3k8xB1 THR 1659 HA 0.27 0.33 0.76 -0.75 4.39 4.99 3k8xB1 THR 1659 HB 0.14 0.05 0.20 -0.04 4.32 4.67 3k8xB1 THR 1659 HG23 0.12 0.07 0.08 -0.04 1.22 1.44 3k8xB1 SER 1660 H 0.21 0.29 0.17 -0.55 8.46 8.59 3k8xB1 SER 1660 HA 0.31 0.09 0.30 -0.75 4.49 4.44 3k8xB1 SER 1660 HB2 0.28 0.06 0.11 -0.04 3.95 4.36 3k8xB1 SER 1660 HB3 0.32 0.02 0.13 -0.04 3.93 4.36 3k8xB1 GLU 1661 H 0.11 -0.00 -0.49 -0.55 8.60 7.67 3k8xB1 GLU 1661 HA 0.05 0.16 0.55 -0.75 4.29 4.29 3k8xB1 GLU 1661 HB2 0.06 0.02 0.06 -0.04 2.09 2.18 3k8xB1 GLU 1661 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 3k8xB1 GLU 1661 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 3k8xB1 GLU 1661 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 3k8xB1 GLY 1662 H 0.07 0.05 0.01 -0.55 8.43 8.01 3k8xB1 GLY 1662 HA2 0.04 0.08 0.55 -0.51 4.01 4.17 3k8xB1 GLY 1662 HA3 0.05 0.12 0.38 -0.51 4.01 4.06 3k8xB1 MET 1663 H 0.06 0.59 -0.18 -0.55 8.47 8.38 3k8xB1 MET 1663 HA -0.06 0.04 0.34 -0.75 4.52 4.07 3k8xB1 MET 1663 HB2 -0.10 0.03 -0.02 -0.04 2.15 2.02 3k8xB1 MET 1663 HB3 -0.14 0.19 0.01 -0.04 2.03 2.05 3k8xB1 MET 1663 HG2 -1.00 -0.01 -0.05 -0.04 2.63 1.53 3k8xB1 MET 1663 HG3 -0.32 -0.01 -0.04 -0.04 2.56 2.15 3k8xB1 MET 1663 HE3 -0.39 0.00 -0.06 -0.04 2.10 1.61 3k8xB1 GLU 1664 H 0.00 0.27 -0.47 -0.55 8.60 7.86 3k8xB1 GLU 1664 HA -0.03 0.02 0.51 -0.75 4.29 4.04 3k8xB1 GLU 1664 HB2 0.01 0.08 0.19 -0.04 2.09 2.33 3k8xB1 GLU 1664 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.95 3k8xB1 GLU 1664 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.21 3k8xB1 GLU 1664 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 3k8xB1 THR 1665 H 0.03 0.51 -0.05 -0.55 8.28 8.21 3k8xB1 THR 1665 HA 0.04 0.04 0.52 -0.75 4.39 4.23 3k8xB1 THR 1665 HB 0.08 0.14 0.13 -0.04 4.32 4.63 3k8xB1 THR 1665 HG23 0.21 -0.01 -0.02 -0.04 1.22 1.36 3k8xB1 LEU 1666 H 0.04 0.43 -0.28 -0.55 8.37 8.01 3k8xB1 LEU 1666 HA 0.12 0.06 0.42 -0.75 4.35 4.19 3k8xB1 LEU 1666 HB2 0.00 0.15 0.02 -0.04 1.64 1.77 3k8xB1 LEU 1666 HB3 0.03 0.05 -0.27 -0.04 1.64 1.40 3k8xB1 LEU 1666 HG 0.04 0.13 -0.01 -0.04 1.64 1.76 3k8xB1 LEU 1666 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 3k8xB1 LEU 1666 HD23 0.04 0.00 -0.09 -0.04 0.89 0.81 3k8xB1 LYS 1667 H -0.01 0.36 -0.15 -0.55 8.42 8.07 3k8xB1 LYS 1667 HA -0.01 -0.08 0.48 -0.75 4.32 3.96 3k8xB1 LYS 1667 HB2 -0.04 0.03 0.14 -0.04 1.87 1.96 3k8xB1 LYS 1667 HB3 -0.04 0.12 0.10 -0.04 1.79 1.93 3k8xB1 LYS 1667 HG2 -0.03 0.03 0.04 -0.04 1.46 1.46 3k8xB1 LYS 1667 HG3 -0.03 -0.06 0.08 -0.04 1.46 1.41 3k8xB1 LYS 1667 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 3k8xB1 LYS 1667 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 3k8xB1 LYS 1667 HE2 -0.04 0.06 -0.06 -0.04 2.99 2.91 3k8xB1 LYS 1667 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 3k8xB1 LYS 1668 H -0.04 0.36 -0.45 -0.55 8.42 7.74 3k8xB1 LYS 1668 HA -0.14 0.03 0.40 -0.75 4.32 3.85 3k8xB1 LYS 1668 HB2 -0.13 0.13 0.20 -0.04 1.87 2.02 3k8xB1 LYS 1668 HB3 -0.39 0.10 0.16 -0.04 1.79 1.62 3k8xB1 LYS 1668 HG2 -0.40 -0.00 -0.01 -0.04 1.46 1.00 3k8xB1 LYS 1668 HG3 -0.19 -0.03 0.04 -0.04 1.46 1.24 3k8xB1 LYS 1668 HD2 -0.55 0.01 0.00 -0.04 1.69 1.12 3k8xB1 LYS 1668 HD3 -0.27 -0.03 -0.01 -0.04 1.68 1.34 3k8xB1 LYS 1668 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.82 3k8xB1 LYS 1668 HE3 -0.09 0.04 -0.02 -0.04 2.99 2.87 3k8xB1 PHE 1669 H 0.08 0.37 -0.09 -0.55 8.34 8.14 3k8xB1 PHE 1669 HA -0.01 0.15 0.61 -0.75 4.62 4.61 3k8xB1 PHE 1669 HB2 -0.01 0.01 0.06 -0.04 3.15 3.18 3k8xB1 PHE 1669 HB3 -0.00 -0.03 0.12 -0.04 3.06 3.10 3k8xB1 PHE 1669 HD2 -0.00 0.10 0.04 -0.04 7.28 7.37 3k8xB1 PHE 1669 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.32 3k8xB1 PHE 1669 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 3k8xB1 ASP 1670 H 0.04 0.22 -0.72 -0.55 8.40 7.39 3k8xB1 ASP 1670 HA 0.02 -0.02 0.31 -0.75 4.63 4.19 3k8xB1 ASP 1670 HB2 0.02 0.05 -0.20 -0.04 2.71 2.55 3k8xB1 ASP 1670 HB3 0.05 0.15 0.16 -0.04 2.70 3.01 3k8xB1 LYS 1671 H 0.05 0.67 -0.01 -0.55 8.42 8.58 3k8xB1 LYS 1671 HA 0.03 0.16 0.66 -0.75 4.32 4.42 3k8xB1 LYS 1671 HB2 0.07 0.02 -0.00 -0.04 1.87 1.91 3k8xB1 LYS 1671 HB3 0.03 -0.15 0.09 -0.04 1.79 1.72 3k8xB1 LYS 1671 HG2 0.04 0.12 -0.15 -0.04 1.46 1.43 3k8xB1 LYS 1671 HG3 0.10 0.20 -0.59 -0.04 1.46 1.12 3k8xB1 LYS 1671 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 3k8xB1 LYS 1671 HD3 0.00 -0.19 -0.01 -0.04 1.68 1.44 3k8xB1 LYS 1671 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 3k8xB1 LYS 1671 HE3 0.02 0.18 -0.03 -0.04 2.99 3.11 3k8xB1 GLU 1672 H 0.01 0.20 -0.11 -0.55 8.60 8.15 3k8xB1 GLU 1672 HA -0.01 0.06 0.27 -0.75 4.29 3.85 3k8xB1 GLU 1672 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.09 3k8xB1 GLU 1672 HB3 -0.03 0.05 -0.02 -0.04 1.99 1.95 3k8xB1 GLU 1672 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.26 3k8xB1 GLU 1672 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 3k8xB1 ASN 1673 H 0.00 0.11 -0.20 -0.55 8.53 7.89 3k8xB1 ASN 1673 HA -0.00 0.26 0.47 -0.75 4.76 4.72 3k8xB1 ASN 1673 HB2 -0.00 0.04 0.10 -0.04 2.88 2.98 3k8xB1 ASN 1673 HB3 -0.00 -0.01 0.04 -0.04 2.79 2.77 3k8xB1 ASN 1673 HD21 0.00 0.04 -0.04 -0.04 7.03 6.99 3k8xB1 ASN 1673 HD22 0.00 0.00 -0.02 -0.04 7.74 7.69 3k8xB1 SER 1674 H 0.00 0.47 -0.78 -0.55 8.46 7.61 3k8xB1 SER 1674 HA 0.00 0.12 0.47 -0.75 4.49 4.33 3k8xB1 SER 1674 HB2 0.01 0.24 0.01 -0.04 3.95 4.17 3k8xB1 SER 1674 HB3 0.01 -0.19 0.06 -0.04 3.93 3.76 3k8xB1 VAL 1675 H 0.00 0.42 -0.13 -0.55 8.24 7.98 3k8xB1 VAL 1675 HA 0.00 0.10 0.80 -0.75 4.13 4.29 3k8xB1 VAL 1675 HB 0.02 0.03 -0.03 -0.04 2.12 2.10 3k8xB1 VAL 1675 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 3k8xB1 VAL 1675 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 3k8xB1 LEU 1676 H 0.01 0.58 0.30 -0.55 8.37 8.71 3k8xB1 LEU 1676 HA 0.01 0.18 0.86 -0.75 4.35 4.64 3k8xB1 LEU 1676 HB2 0.01 -0.09 0.15 -0.04 1.64 1.67 3k8xB1 LEU 1676 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 3k8xB1 LEU 1676 HG 0.00 -0.04 -0.21 -0.04 1.64 1.36 3k8xB1 LEU 1676 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 3k8xB1 LEU 1676 HD23 0.00 0.04 -0.03 -0.04 0.89 0.86 3k8xB1 THR 1677 H 0.03 0.24 0.12 -0.55 8.28 8.12 3k8xB1 THR 1677 HA 0.07 0.35 0.95 -0.75 4.39 5.00 3k8xB1 THR 1677 HB 0.22 -0.05 -0.23 -0.04 4.32 4.22 3k8xB1 THR 1677 HG23 0.09 -0.01 -0.40 -0.04 1.22 0.86 3k8xB1 GLU 1678 H 0.07 0.51 0.22 -0.55 8.60 8.85 3k8xB1 GLU 1678 HA 0.05 0.13 0.81 -0.75 4.29 4.53 3k8xB1 GLU 1678 HB2 -0.01 0.01 0.00 -0.04 2.09 2.05 3k8xB1 GLU 1678 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.97 3k8xB1 GLU 1678 HG2 -0.01 0.05 0.04 -0.04 2.34 2.37 3k8xB1 GLU 1678 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 3k8xB1 ARG 1679 H 0.08 0.15 0.09 -0.55 8.46 8.23 3k8xB1 ARG 1679 HA -0.20 0.07 0.64 -0.75 4.34 4.09 3k8xB1 ARG 1679 HB2 0.20 -0.02 0.07 -0.04 1.90 2.10 3k8xB1 ARG 1679 HB3 0.07 -0.01 0.17 -0.04 1.80 1.99 3k8xB1 ARG 1679 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.59 3k8xB1 ARG 1679 HG3 -0.08 0.01 -0.31 -0.04 1.67 1.24 3k8xB1 ARG 1679 HD2 -0.43 0.09 -0.08 -0.04 3.22 2.76 3k8xB1 ARG 1679 HD3 -0.24 -0.04 -0.04 -0.04 3.22 2.85 3k8xB1 THR 1680 H -0.27 0.72 0.48 -0.55 8.28 8.67 3k8xB1 THR 1680 HA -0.11 0.12 0.64 -0.75 4.39 4.29 3k8xB1 THR 1680 HB -0.14 0.04 -0.10 -0.04 4.32 4.08 3k8xB1 THR 1680 HG23 -0.16 0.01 -0.11 -0.04 1.22 0.93 3k8xB1 VAL 1681 H -0.08 0.20 0.12 -0.55 8.24 7.93 3k8xB1 VAL 1681 HA -0.11 0.49 1.03 -0.75 4.13 4.78 3k8xB1 VAL 1681 HB -0.05 -0.03 0.08 -0.04 2.12 2.07 3k8xB1 VAL 1681 HG13 -0.05 -0.02 -0.28 -0.04 0.97 0.58 3k8xB1 VAL 1681 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.68 3k8xB1 ILE 1682 H -0.07 0.47 0.02 -0.55 8.25 8.12 3k8xB1 ILE 1682 HA -0.03 0.18 0.95 -0.75 4.18 4.53 3k8xB1 ILE 1682 HB -0.06 -0.01 0.09 -0.04 1.89 1.88 3k8xB1 ILE 1682 HG12 -0.07 -0.05 -0.40 -0.04 1.49 0.93 3k8xB1 ILE 1682 HG13 -0.00 0.02 -0.13 -0.04 1.21 1.05 3k8xB1 ILE 1682 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 3k8xB1 ILE 1682 HD13 -0.02 0.09 -0.18 -0.04 0.88 0.74 3k8xB1 ASN 1683 H -0.02 0.21 0.01 -0.55 8.53 8.18 3k8xB1 ASN 1683 HA -0.01 0.04 0.34 -0.75 4.76 4.39 3k8xB1 ASN 1683 HB2 0.00 0.17 0.25 -0.04 2.88 3.27 3k8xB1 ASN 1683 HB3 0.00 0.02 0.16 -0.04 2.79 2.93 3k8xB1 ASN 1683 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 3k8xB1 ASN 1683 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 3k8xB1 GLY 1684 H -0.01 0.11 -0.07 -0.55 8.43 7.91 3k8xB1 GLY 1684 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 3k8xB1 GLY 1684 HA3 -0.00 0.14 0.46 -0.51 4.01 4.10 3k8xB1 GLU 1685 H -0.02 0.26 -1.23 -0.55 8.60 7.06 3k8xB1 GLU 1685 HA -0.01 0.01 0.19 -0.75 4.29 3.72 3k8xB1 GLU 1685 HB2 -0.04 0.07 0.05 -0.04 2.09 2.13 3k8xB1 GLU 1685 HB3 -0.02 0.01 -0.15 -0.04 1.99 1.78 3k8xB1 GLU 1685 HG2 0.00 0.25 0.08 -0.04 2.34 2.64 3k8xB1 GLU 1685 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3k8xB1 GLU 1686 H -0.01 0.11 0.19 -0.55 8.60 8.34 3k8xB1 GLU 1686 HA -0.20 0.17 0.76 -0.75 4.29 4.27 3k8xB1 GLU 1686 HB2 0.04 -0.11 0.27 -0.04 2.09 2.25 3k8xB1 GLU 1686 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 3k8xB1 GLU 1686 HG2 -0.01 0.08 0.08 -0.04 2.34 2.44 3k8xB1 GLU 1686 HG3 0.07 -0.03 0.07 -0.04 2.34 2.42 3k8xB1 ARG 1687 H -0.29 0.73 0.30 -0.55 8.46 8.64 3k8xB1 ARG 1687 HA -0.01 0.17 0.82 -0.75 4.34 4.57 3k8xB1 ARG 1687 HB2 -0.20 0.07 -0.01 -0.04 1.90 1.73 3k8xB1 ARG 1687 HB3 -0.21 -0.04 -0.08 -0.04 1.80 1.43 3k8xB1 ARG 1687 HG2 -1.20 -0.01 -0.12 -0.04 1.67 0.29 3k8xB1 ARG 1687 HG3 -0.29 -0.00 -0.25 -0.04 1.67 1.08 3k8xB1 ARG 1687 HD2 -0.18 -0.02 -0.13 -0.04 3.22 2.84 3k8xB1 ARG 1687 HD3 -0.22 -0.01 -0.15 -0.04 3.22 2.80 3k8xB1 PHE 1688 H 0.29 0.74 0.14 -0.55 8.34 8.96 3k8xB1 PHE 1688 HA 0.04 0.21 0.87 -0.75 4.62 4.98 3k8xB1 PHE 1688 HB2 0.10 -0.01 0.13 -0.04 3.15 3.32 3k8xB1 PHE 1688 HB3 0.06 -0.00 -0.06 -0.04 3.06 3.02 3k8xB1 PHE 1688 HD2 0.05 0.02 -0.26 -0.04 7.28 7.06 3k8xB1 PHE 1688 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 3k8xB1 PHE 1688 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 3k8xB1 VAL 1689 H 0.05 0.61 0.17 -0.55 8.24 8.52 3k8xB1 VAL 1689 HA 0.26 0.04 0.51 -0.75 4.13 4.19 3k8xB1 VAL 1689 HB -0.25 -0.04 -0.03 -0.04 2.12 1.76 3k8xB1 VAL 1689 HG13 -0.17 -0.01 0.11 -0.04 0.97 0.86 3k8xB1 VAL 1689 HG23 -0.16 0.02 -0.14 -0.04 0.95 0.63 3k8xB1 ILE 1690 H 0.18 0.63 0.43 -0.55 8.25 8.94 3k8xB1 ILE 1690 HA 0.07 0.04 0.51 -0.75 4.18 4.04 3k8xB1 ILE 1690 HB 0.06 0.02 0.06 -0.04 1.89 1.99 3k8xB1 ILE 1690 HG12 0.06 -0.01 -0.10 -0.04 1.49 1.40 3k8xB1 ILE 1690 HG13 0.13 -0.02 -0.03 -0.04 1.21 1.25 3k8xB1 ILE 1690 HG23 0.00 0.00 -0.26 -0.04 0.93 0.63 3k8xB1 ILE 1690 HD13 0.05 -0.01 -0.23 -0.04 0.88 0.64 3k8xB1 LYS 1691 H 0.03 0.68 0.52 -0.55 8.42 9.10 3k8xB1 LYS 1691 HA 0.01 0.11 0.72 -0.75 4.32 4.41 3k8xB1 LYS 1691 HB2 0.01 0.07 0.01 -0.04 1.87 1.92 3k8xB1 LYS 1691 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.66 3k8xB1 LYS 1691 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 3k8xB1 LYS 1691 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 3k8xB1 LYS 1691 HD2 -0.01 0.02 -0.32 -0.04 1.69 1.33 3k8xB1 LYS 1691 HD3 -0.03 -0.04 -0.08 -0.04 1.68 1.48 3k8xB1 LYS 1691 HE2 -0.03 0.02 0.00 -0.04 2.99 2.95 3k8xB1 LYS 1691 HE3 -0.08 -0.02 -0.05 -0.04 2.99 2.80 3k8xB1 THR 1692 H 0.01 0.31 0.26 -0.55 8.28 8.31 3k8xB1 THR 1692 HA -0.00 0.14 0.59 -0.75 4.39 4.36 3k8xB1 THR 1692 HB 0.00 -0.09 -0.02 -0.04 4.32 4.17 3k8xB1 THR 1692 HG23 -0.00 0.00 -0.19 -0.04 1.22 0.99 3k8xB1 ILE 1693 H -0.02 0.20 0.10 -0.55 8.25 7.99 3k8xB1 ILE 1693 HA -0.01 0.15 1.07 -0.75 4.18 4.64 3k8xB1 ILE 1693 HB -0.03 0.01 0.14 -0.04 1.89 1.97 3k8xB1 ILE 1693 HG12 -0.03 0.03 -0.00 -0.04 1.49 1.45 3k8xB1 ILE 1693 HG13 -0.04 -0.04 -0.17 -0.04 1.21 0.92 3k8xB1 ILE 1693 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.81 3k8xB1 ILE 1693 HD13 -0.11 0.01 -0.04 -0.04 0.88 0.70 3k8xB1 ILE 1694 H -0.00 0.52 0.13 -0.55 8.25 8.35 3k8xB1 ILE 1694 HA -0.00 0.13 0.95 -0.75 4.18 4.50 3k8xB1 ILE 1694 HB -0.00 0.09 -0.11 -0.04 1.89 1.83 3k8xB1 ILE 1694 HG12 -0.00 -0.02 -0.11 -0.04 1.49 1.32 3k8xB1 ILE 1694 HG13 -0.00 -0.13 -0.49 -0.04 1.21 0.55 3k8xB1 ILE 1694 HG23 -0.00 0.05 -0.10 -0.04 0.93 0.84 3k8xB1 ILE 1694 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.68 3k8xB1 GLY 1695 H -0.00 0.41 0.26 -0.55 8.43 8.55 3k8xB1 GLY 1695 HA2 -0.00 -0.10 0.43 -0.51 4.01 3.82 3k8xB1 GLY 1695 HA3 -0.00 0.08 0.47 -0.51 4.01 4.04 3k8xB1 SER 1696 H -0.00 -0.00 0.15 -0.55 8.46 8.06 3k8xB1 SER 1696 HA 0.00 0.22 0.60 -0.75 4.49 4.56 3k8xB1 SER 1696 HB2 0.01 0.10 0.05 -0.04 3.95 4.06 3k8xB1 SER 1696 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 3k8xB1 GLU 1697 H -0.00 -0.09 -0.01 -0.55 8.60 7.95 3k8xB1 GLU 1697 HA 0.00 0.12 0.60 -0.75 4.29 4.27 3k8xB1 GLU 1697 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 3k8xB1 GLU 1697 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.90 3k8xB1 GLU 1697 HG2 0.01 0.04 -0.52 -0.04 2.34 1.84 3k8xB1 GLU 1697 HG3 0.01 0.03 -0.00 -0.04 2.34 2.33 3k8xB1 ASP 1698 H 0.01 0.16 0.16 -0.55 8.40 8.19 3k8xB1 ASP 1698 HA 0.01 0.07 0.65 -0.75 4.63 4.60 3k8xB1 ASP 1698 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 3k8xB1 ASP 1698 HB3 0.02 -0.02 0.09 -0.04 2.70 2.74 3k8xB1 GLY 1699 H 0.01 -0.01 0.15 -0.55 8.43 8.03 3k8xB1 GLY 1699 HA2 0.02 -0.06 0.20 -0.51 4.01 3.67 3k8xB1 GLY 1699 HA3 0.03 0.23 0.81 -0.51 4.01 4.56 3k8xB1 LEU 1700 H 0.01 -0.08 0.10 -0.55 8.37 7.85 3k8xB1 LEU 1700 HA 0.01 0.21 0.42 -0.75 4.35 4.23 3k8xB1 LEU 1700 HB2 0.00 -0.04 0.02 -0.04 1.64 1.58 3k8xB1 LEU 1700 HB3 -0.00 0.15 -0.17 -0.04 1.64 1.58 3k8xB1 LEU 1700 HG 0.00 0.19 -0.16 -0.04 1.64 1.64 3k8xB1 LEU 1700 HD13 -0.00 -0.02 -0.25 -0.04 0.93 0.61 3k8xB1 LEU 1700 HD23 0.00 -0.03 -0.42 -0.04 0.89 0.40 3k8xB1 GLY 1701 H 0.00 -0.18 0.01 -0.55 8.43 7.72 3k8xB1 GLY 1701 HA2 -0.00 0.33 0.90 -0.51 4.01 4.72 3k8xB1 GLY 1701 HA3 -0.00 0.06 0.34 -0.51 4.01 3.90 3k8xB1 VAL 1702 H -0.01 0.27 0.19 -0.55 8.24 8.15 3k8xB1 VAL 1702 HA -0.01 0.11 0.25 -0.75 4.13 3.73 3k8xB1 VAL 1702 HB -0.01 0.05 0.10 -0.04 2.12 2.22 3k8xB1 VAL 1702 HG13 -0.01 0.04 0.09 -0.04 0.97 1.04 3k8xB1 VAL 1702 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 3k8xB1 GLU 1703 H -0.00 0.02 -0.25 -0.55 8.60 7.83 3k8xB1 GLU 1703 HA -0.00 0.15 0.53 -0.75 4.29 4.21 3k8xB1 GLU 1703 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 3k8xB1 GLU 1703 HB3 0.00 0.08 0.11 -0.04 1.99 2.14 3k8xB1 GLU 1703 HG2 0.01 0.08 -0.14 -0.04 2.34 2.25 3k8xB1 GLU 1703 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 3k8xB1 CYS 1704 H 0.00 0.51 -0.21 -0.55 8.50 8.25 3k8xB1 CYS 1704 HA 0.01 0.02 0.57 -0.75 4.58 4.43 3k8xB1 CYS 1704 HB2 0.00 0.21 0.05 -0.04 2.97 3.20 3k8xB1 CYS 1704 HB3 0.02 -0.01 0.09 -0.04 2.97 3.03 3k8xB1 LEU 1705 H -0.02 0.21 -0.14 -0.55 8.37 7.88 3k8xB1 LEU 1705 HA -0.05 0.06 0.55 -0.75 4.35 4.16 3k8xB1 LEU 1705 HB2 -0.03 0.12 0.20 -0.04 1.64 1.90 3k8xB1 LEU 1705 HB3 -0.04 0.03 0.06 -0.04 1.64 1.65 3k8xB1 LEU 1705 HG -0.02 0.03 -0.04 -0.04 1.64 1.57 3k8xB1 LEU 1705 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 3k8xB1 LEU 1705 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.77 3k8xB1 ARG 1706 H -0.02 0.42 -0.08 -0.55 8.46 8.23 3k8xB1 ARG 1706 HA -0.03 0.08 0.34 -0.75 4.34 3.97 3k8xB1 ARG 1706 HB2 -0.02 0.03 0.10 -0.04 1.90 1.97 3k8xB1 ARG 1706 HB3 -0.01 0.02 0.15 -0.04 1.80 1.92 3k8xB1 ARG 1706 HG2 -0.01 0.00 -0.33 -0.04 1.67 1.29 3k8xB1 ARG 1706 HG3 -0.02 0.02 -0.02 -0.04 1.67 1.61 3k8xB1 ARG 1706 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 3k8xB1 ARG 1706 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.14 3k8xB1 GLY 1707 H -0.01 0.35 -0.22 -0.55 8.43 8.00 3k8xB1 GLY 1707 HA2 -0.01 0.06 0.40 -0.51 4.01 3.96 3k8xB1 GLY 1707 HA3 0.00 0.03 0.24 -0.51 4.01 3.77 3k8xB1 SER 1708 H -0.06 0.46 -0.35 -0.55 8.46 7.96 3k8xB1 SER 1708 HA -0.18 0.01 0.52 -0.75 4.49 4.09 3k8xB1 SER 1708 HB2 -0.11 0.19 0.20 -0.04 3.95 4.19 3k8xB1 SER 1708 HB3 -0.17 -0.06 -0.00 -0.04 3.93 3.66 3k8xB1 GLY 1709 H -0.07 0.52 -0.09 -0.55 8.43 8.24 3k8xB1 GLY 1709 HA2 -0.09 0.02 0.46 -0.51 4.01 3.89 3k8xB1 GLY 1709 HA3 -0.06 0.08 0.31 -0.51 4.01 3.83 3k8xB1 LEU 1710 H -0.04 0.44 -0.23 -0.55 8.37 7.99 3k8xB1 LEU 1710 HA -0.02 0.05 0.35 -0.75 4.35 3.98 3k8xB1 LEU 1710 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.66 3k8xB1 LEU 1710 HB3 -0.01 0.12 0.15 -0.04 1.64 1.86 3k8xB1 LEU 1710 HG 0.02 0.02 -0.32 -0.04 1.64 1.32 3k8xB1 LEU 1710 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 3k8xB1 LEU 1710 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 3k8xB1 ILE 1711 H -0.06 0.36 -0.21 -0.55 8.25 7.80 3k8xB1 ILE 1711 HA 0.06 0.09 0.43 -0.75 4.18 4.01 3k8xB1 ILE 1711 HB -0.21 0.01 -0.01 -0.04 1.89 1.63 3k8xB1 ILE 1711 HG12 -0.18 0.11 0.18 -0.04 1.49 1.56 3k8xB1 ILE 1711 HG13 -0.33 0.04 -0.14 -0.04 1.21 0.74 3k8xB1 ILE 1711 HG23 0.07 -0.00 0.01 -0.04 0.93 0.96 3k8xB1 ILE 1711 HD13 -0.46 -0.05 -0.08 -0.04 0.88 0.25 3k8xB1 ALA 1712 H -0.09 0.47 -0.21 -0.55 8.40 8.03 3k8xB1 ALA 1712 HA -0.06 0.03 0.48 -0.75 4.34 4.04 3k8xB1 ALA 1712 HB3 -0.09 0.02 0.08 -0.04 1.41 1.37 3k8xB1 GLY 1713 H -0.03 0.58 -0.12 -0.55 8.43 8.31 3k8xB1 GLY 1713 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 3k8xB1 GLY 1713 HA3 -0.00 0.06 0.28 -0.51 4.01 3.83 3k8xB1 ALA 1714 H 0.02 0.43 -0.17 -0.55 8.40 8.13 3k8xB1 ALA 1714 HA 0.02 0.05 0.38 -0.75 4.34 4.04 3k8xB1 ALA 1714 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 3k8xB1 THR 1715 H 0.04 0.34 -0.40 -0.55 8.28 7.71 3k8xB1 THR 1715 HA 0.04 0.05 0.41 -0.75 4.39 4.14 3k8xB1 THR 1715 HB 0.03 0.04 0.11 -0.04 4.32 4.46 3k8xB1 THR 1715 HG23 0.04 0.02 -0.24 -0.04 1.22 1.00 3k8xB1 SER 1716 H 0.02 0.45 -0.08 -0.55 8.46 8.31 3k8xB1 SER 1716 HA 0.02 0.13 0.44 -0.75 4.49 4.33 3k8xB1 SER 1716 HB2 0.02 -0.05 0.11 -0.04 3.95 4.00 3k8xB1 SER 1716 HB3 0.04 0.08 0.18 -0.04 3.93 4.19 3k8xB1 ARG 1717 H 0.05 0.36 -0.33 -0.55 8.46 8.00 3k8xB1 ARG 1717 HA 0.15 0.05 0.43 -0.75 4.34 4.21 3k8xB1 ARG 1717 HB2 0.03 0.08 0.07 -0.04 1.90 2.04 3k8xB1 ARG 1717 HB3 0.04 -0.01 -0.06 -0.04 1.80 1.73 3k8xB1 ARG 1717 HG2 0.05 -0.03 -0.02 -0.04 1.67 1.64 3k8xB1 ARG 1717 HG3 0.04 0.12 0.03 -0.04 1.67 1.82 3k8xB1 ARG 1717 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.08 3k8xB1 ARG 1717 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 3k8xB1 ALA 1718 H 0.03 0.39 -0.15 -0.55 8.40 8.12 3k8xB1 ALA 1718 HA -0.01 0.00 0.46 -0.75 4.34 4.04 3k8xB1 ALA 1718 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 3k8xB1 TYR 1719 H 0.06 0.55 -0.15 -0.55 8.29 8.20 3k8xB1 TYR 1719 HA -0.14 0.08 0.39 -0.75 4.56 4.14 3k8xB1 TYR 1719 HB2 -0.16 0.04 0.16 -0.04 3.06 3.06 3k8xB1 TYR 1719 HB3 -0.25 0.11 0.15 -0.04 2.98 2.94 3k8xB1 TYR 1719 HD2 -0.55 0.04 -0.02 -0.04 7.15 6.58 3k8xB1 TYR 1719 HE2 -0.10 -0.05 -0.03 -0.04 6.85 6.63 3k8xB1 HIS 1720 H -0.04 0.22 -0.44 -0.55 8.41 7.60 3k8xB1 HIS 1720 HA -0.32 0.06 0.46 -0.75 4.63 4.08 3k8xB1 HIS 1720 HB2 -0.02 0.05 0.11 -0.04 3.26 3.37 3k8xB1 HIS 1720 HB3 -0.05 -0.05 0.15 -0.04 3.20 3.21 3k8xB1 HIS 1720 HD2 0.07 0.00 -0.01 -0.04 6.97 6.99 3k8xB1 HIS 1720 HE1 0.19 -0.05 -0.03 -0.04 7.75 7.81 3k8xB1 ASP 1721 H -0.07 0.54 -0.50 -0.55 8.40 7.82 3k8xB1 ASP 1721 HA -0.01 0.12 0.76 -0.75 4.63 4.74 3k8xB1 ASP 1721 HB2 0.01 0.00 -0.08 -0.04 2.71 2.60 3k8xB1 ASP 1721 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.78 3k8xB1 ILE 1722 H -0.04 0.62 0.25 -0.55 8.25 8.54 3k8xB1 ILE 1722 HA 0.01 0.21 0.85 -0.75 4.18 4.50 3k8xB1 ILE 1722 HB 0.02 0.08 -0.18 -0.04 1.89 1.78 3k8xB1 ILE 1722 HG12 -0.03 -0.07 0.03 -0.04 1.49 1.38 3k8xB1 ILE 1722 HG13 -0.04 0.02 -0.33 -0.04 1.21 0.82 3k8xB1 ILE 1722 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 3k8xB1 ILE 1722 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.65 3k8xB1 PHE 1723 H 0.15 0.21 0.03 -0.55 8.34 8.17 3k8xB1 PHE 1723 HA -0.06 0.09 0.55 -0.75 4.62 4.44 3k8xB1 PHE 1723 HB2 -0.03 0.22 -0.08 -0.04 3.15 3.22 3k8xB1 PHE 1723 HB3 -0.06 -0.07 0.10 -0.04 3.06 3.00 3k8xB1 PHE 1723 HD2 -0.07 -0.03 -0.15 -0.04 7.28 6.99 3k8xB1 PHE 1723 HE2 -0.19 -0.07 -0.13 -0.04 7.38 6.96 3k8xB1 PHE 1723 HZ -1.15 -0.12 -0.15 -0.04 7.32 5.87 3k8xB1 THR 1724 H -0.52 0.29 0.27 -0.55 8.28 7.77 3k8xB1 THR 1724 HA -0.26 0.23 1.02 -0.75 4.39 4.63 3k8xB1 THR 1724 HB -0.13 -0.12 0.09 -0.04 4.32 4.12 3k8xB1 THR 1724 HG23 -0.07 0.04 -0.24 -0.04 1.22 0.91 3k8xB1 ILE 1725 H -0.25 0.49 0.37 -0.55 8.25 8.30 3k8xB1 ILE 1725 HA -0.45 0.33 0.65 -0.75 4.18 3.95 3k8xB1 ILE 1725 HB -0.85 0.13 -0.22 -0.04 1.89 0.91 3k8xB1 ILE 1725 HG12 -0.24 -0.10 -0.19 -0.04 1.49 0.91 3k8xB1 ILE 1725 HG13 -0.59 0.04 -0.11 -0.04 1.21 0.52 3k8xB1 ILE 1725 HG23 -0.12 -0.03 -0.15 -0.04 0.93 0.59 3k8xB1 ILE 1725 HD13 -0.69 -0.01 -0.12 -0.04 0.88 0.02 3k8xB1 THR 1726 H -0.19 0.64 0.30 -0.55 8.28 8.48 3k8xB1 THR 1726 HA -0.06 0.22 0.96 -0.75 4.39 4.75 3k8xB1 THR 1726 HB 0.11 -0.03 0.14 -0.04 4.32 4.50 3k8xB1 THR 1726 HG23 0.04 0.03 -0.14 -0.04 1.22 1.10 3k8xB1 LEU 1727 H -0.15 0.66 0.39 -0.55 8.37 8.72 3k8xB1 LEU 1727 HA -0.04 0.29 1.00 -0.75 4.35 4.85 3k8xB1 LEU 1727 HB2 -0.02 0.05 -0.05 -0.04 1.64 1.57 3k8xB1 LEU 1727 HB3 -0.12 -0.06 0.14 -0.04 1.64 1.56 3k8xB1 LEU 1727 HG -0.01 -0.03 -0.38 -0.04 1.64 1.17 3k8xB1 LEU 1727 HD13 0.03 0.06 -0.08 -0.04 0.93 0.90 3k8xB1 LEU 1727 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 3k8xB1 VAL 1728 H -0.04 0.63 0.31 -0.55 8.24 8.59 3k8xB1 VAL 1728 HA -0.09 0.16 0.92 -0.75 4.13 4.36 3k8xB1 VAL 1728 HB -0.02 -0.05 0.19 -0.04 2.12 2.20 3k8xB1 VAL 1728 HG13 -0.01 -0.00 -0.34 -0.04 0.97 0.58 3k8xB1 VAL 1728 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 3k8xB1 THR 1729 H -0.02 0.67 0.29 -0.55 8.28 8.67 3k8xB1 THR 1729 HA 0.05 0.30 1.21 -0.75 4.39 5.19 3k8xB1 THR 1729 HB 0.15 0.01 -0.20 -0.04 4.32 4.23 3k8xB1 THR 1729 HG23 0.29 -0.02 0.04 -0.04 1.22 1.49 3k8xB1 CYS 1730 H 0.03 0.01 0.19 -0.55 8.50 8.17 3k8xB1 CYS 1730 HA 0.04 0.25 0.37 -0.75 4.58 4.48 3k8xB1 CYS 1730 HB2 0.07 0.12 0.01 -0.04 2.97 3.12 3k8xB1 CYS 1730 HB3 0.06 -0.18 0.03 -0.04 2.97 2.84 3k8xB1 ARG 1731 H 0.03 0.24 0.34 -0.55 8.46 8.52 3k8xB1 ARG 1731 HA 0.01 0.23 0.16 -0.75 4.34 3.99 3k8xB1 ARG 1731 HB2 0.02 -0.05 0.07 -0.04 1.90 1.90 3k8xB1 ARG 1731 HB3 0.02 0.17 0.31 -0.04 1.80 2.25 3k8xB1 ARG 1731 HG2 0.03 -0.00 -0.34 -0.04 1.67 1.32 3k8xB1 ARG 1731 HG3 0.04 0.07 -0.12 -0.04 1.67 1.63 3k8xB1 ARG 1731 HD2 0.03 -0.07 -0.08 -0.04 3.22 3.06 3k8xB1 ARG 1731 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 3k8xB1 SER 1732 H 0.01 0.66 0.23 -0.55 8.46 8.81 3k8xB1 SER 1732 HA 0.08 0.01 0.54 -0.75 4.49 4.37 3k8xB1 SER 1732 HB2 0.00 0.05 -0.20 -0.04 3.95 3.77 3k8xB1 SER 1732 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 3k8xB1 VAL 1733 H 0.11 0.11 -0.02 -0.55 8.24 7.89 3k8xB1 VAL 1733 HA 0.02 0.43 0.93 -0.75 4.13 4.76 3k8xB1 VAL 1733 HB 0.07 -0.13 -0.30 -0.04 2.12 1.73 3k8xB1 VAL 1733 HG13 0.03 -0.00 -0.28 -0.04 0.97 0.67 3k8xB1 VAL 1733 HG23 0.03 0.02 -0.26 -0.04 0.95 0.71 3k8xB1 GLY 1734 H 0.02 0.66 0.39 -0.55 8.43 8.95 3k8xB1 GLY 1734 HA2 0.05 0.14 0.45 -0.51 4.01 4.14 3k8xB1 GLY 1734 HA3 0.00 -0.01 0.36 -0.51 4.01 3.85 3k8xB1 ILE 1735 H -0.12 0.10 0.28 -0.55 8.25 7.96 3k8xB1 ILE 1735 HA -0.10 0.11 0.38 -0.75 4.18 3.81 3k8xB1 ILE 1735 HB -0.28 0.03 0.14 -0.04 1.89 1.74 3k8xB1 ILE 1735 HG12 -0.57 0.00 -0.00 -0.04 1.49 0.88 3k8xB1 ILE 1735 HG13 -0.64 0.01 -0.22 -0.04 1.21 0.32 3k8xB1 ILE 1735 HG23 -0.79 -0.02 0.06 -0.04 0.93 0.14 3k8xB1 ILE 1735 HD13 -0.21 0.01 0.00 -0.04 0.88 0.64 3k8xB1 GLY 1736 H -0.15 0.37 -0.21 -0.55 8.43 7.89 3k8xB1 GLY 1736 HA2 0.05 0.09 0.23 -0.51 4.01 3.87 3k8xB1 GLY 1736 HA3 0.15 -0.07 0.15 -0.51 4.01 3.72 3k8xB1 ALA 1737 H 0.00 0.09 -0.87 -0.55 8.40 7.08 3k8xB1 ALA 1737 HA -0.04 0.05 0.29 -0.75 4.34 3.89 3k8xB1 ALA 1737 HB3 -0.08 0.06 -0.12 -0.04 1.41 1.22 3k8xB1 TYR 1738 H 0.09 0.40 -0.22 -0.55 8.29 8.01 3k8xB1 TYR 1738 HA -0.06 0.07 0.42 -0.75 4.56 4.24 3k8xB1 TYR 1738 HB2 -0.11 -0.01 0.08 -0.04 3.06 2.98 3k8xB1 TYR 1738 HB3 -0.09 0.03 -0.07 -0.04 2.98 2.81 3k8xB1 TYR 1738 HD2 -0.06 0.05 -0.06 -0.04 7.15 7.04 3k8xB1 TYR 1738 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.71 3k8xB1 LEU 1739 H 0.00 0.54 -0.18 -0.55 8.37 8.18 3k8xB1 LEU 1739 HA 0.00 0.05 0.40 -0.75 4.35 4.06 3k8xB1 LEU 1739 HB2 0.10 0.05 0.03 -0.04 1.64 1.78 3k8xB1 LEU 1739 HB3 0.05 0.02 -0.10 -0.04 1.64 1.57 3k8xB1 LEU 1739 HG -0.26 0.08 -0.09 -0.04 1.64 1.33 3k8xB1 LEU 1739 HD13 -0.64 -0.04 -0.16 -0.04 0.93 0.05 3k8xB1 LEU 1739 HD23 -0.17 -0.01 -0.18 -0.04 0.89 0.48 3k8xB1 VAL 1740 H 0.05 0.33 -0.36 -0.55 8.24 7.70 3k8xB1 VAL 1740 HA 0.04 0.02 0.29 -0.75 4.13 3.73 3k8xB1 VAL 1740 HB -0.05 0.23 0.09 -0.04 2.12 2.35 3k8xB1 VAL 1740 HG13 -0.04 -0.00 -0.25 -0.04 0.97 0.63 3k8xB1 VAL 1740 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 3k8xB1 ARG 1741 H -0.09 0.24 -0.23 -0.55 8.46 7.83 3k8xB1 ARG 1741 HA -0.09 0.19 0.42 -0.75 4.34 4.11 3k8xB1 ARG 1741 HB2 -0.16 -0.06 0.04 -0.04 1.90 1.68 3k8xB1 ARG 1741 HB3 -0.14 0.01 0.10 -0.04 1.80 1.73 3k8xB1 ARG 1741 HG2 -0.10 -0.09 -0.05 -0.04 1.67 1.39 3k8xB1 ARG 1741 HG3 -0.07 0.04 -0.28 -0.04 1.67 1.32 3k8xB1 ARG 1741 HD2 -0.11 0.10 0.15 -0.04 3.22 3.32 3k8xB1 ARG 1741 HD3 -0.13 -0.05 0.01 -0.04 3.22 3.01 3k8xB1 LEU 1742 H -0.02 0.49 -0.12 -0.55 8.37 8.17 3k8xB1 LEU 1742 HA -0.09 0.05 0.28 -0.75 4.35 3.84 3k8xB1 LEU 1742 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 3k8xB1 LEU 1742 HB3 -0.01 -0.03 -0.09 -0.04 1.64 1.47 3k8xB1 LEU 1742 HG 0.06 0.02 -0.00 -0.04 1.64 1.68 3k8xB1 LEU 1742 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 3k8xB1 LEU 1742 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 3k8xB1 GLY 1743 H -0.04 0.37 -0.44 -0.55 8.43 7.78 3k8xB1 GLY 1743 HA2 -0.05 0.10 0.52 -0.51 4.01 4.07 3k8xB1 GLY 1743 HA3 -0.05 -0.05 0.15 -0.51 4.01 3.56 3k8xB1 GLN 1744 H -0.16 0.17 -0.63 -0.55 8.47 7.30 3k8xB1 GLN 1744 HA -0.17 0.06 0.36 -0.75 4.36 3.85 3k8xB1 GLN 1744 HB2 -0.27 0.21 0.04 -0.04 2.15 2.08 3k8xB1 GLN 1744 HB3 -0.17 -0.08 0.02 -0.04 2.02 1.74 3k8xB1 GLN 1744 HG2 -0.84 0.11 -0.29 -0.04 2.40 1.34 3k8xB1 GLN 1744 HG3 -1.78 0.00 -0.10 -0.04 2.39 0.48 3k8xB1 GLN 1744 HE21 -0.19 -0.15 -0.03 -0.04 6.97 6.56 3k8xB1 GLN 1744 HE22 -0.44 0.03 -0.03 -0.04 7.69 7.21 3k8xB1 ARG 1745 H -0.31 0.59 0.25 -0.55 8.46 8.44 3k8xB1 ARG 1745 HA -1.09 -0.07 0.44 -0.75 4.34 2.87 3k8xB1 ARG 1745 HB2 -0.71 0.40 0.40 -0.04 1.90 1.95 3k8xB1 ARG 1745 HB3 -1.26 -0.13 0.13 -0.04 1.80 0.49 3k8xB1 ARG 1745 HG2 0.03 -0.11 0.05 -0.04 1.67 1.60 3k8xB1 ARG 1745 HG3 -0.14 0.01 0.12 -0.04 1.67 1.61 3k8xB1 ARG 1745 HD2 -0.43 -0.08 0.03 -0.04 3.22 2.70 3k8xB1 ARG 1745 HD3 0.40 0.06 0.05 -0.04 3.22 3.68 3k8xB1 ALA 1746 H -0.31 0.10 0.34 -0.55 8.40 7.99 3k8xB1 ALA 1746 HA -0.11 0.25 0.98 -0.75 4.34 4.71 3k8xB1 ALA 1746 HB3 -0.00 0.07 -0.03 -0.04 1.41 1.41 3k8xB1 ILE 1747 H -0.00 0.75 0.39 -0.55 8.25 8.84 3k8xB1 ILE 1747 HA 0.12 0.24 0.96 -0.75 4.18 4.74 3k8xB1 ILE 1747 HB 0.06 -0.02 0.11 -0.04 1.89 2.00 3k8xB1 ILE 1747 HG12 0.32 -0.00 -0.15 -0.04 1.49 1.62 3k8xB1 ILE 1747 HG13 0.20 -0.03 -0.34 -0.04 1.21 0.99 3k8xB1 ILE 1747 HG23 0.08 -0.03 -0.36 -0.04 0.93 0.58 3k8xB1 ILE 1747 HD13 0.26 0.03 -0.18 -0.04 0.88 0.94 3k8xB1 GLN 1748 H 0.02 0.63 0.29 -0.55 8.47 8.87 3k8xB1 GLN 1748 HA -0.00 0.11 0.93 -0.75 4.36 4.65 3k8xB1 GLN 1748 HB2 0.01 0.01 -0.08 -0.04 2.15 2.05 3k8xB1 GLN 1748 HB3 -0.01 -0.09 0.11 -0.04 2.02 1.99 3k8xB1 GLN 1748 HG2 -0.01 0.13 -0.20 -0.04 2.40 2.28 3k8xB1 GLN 1748 HG3 -0.01 0.07 0.01 -0.04 2.39 2.42 3k8xB1 GLN 1748 HE21 -0.01 0.16 -0.02 -0.04 6.97 7.06 3k8xB1 GLN 1748 HE22 -0.01 0.57 0.08 -0.04 7.69 8.30 3k8xB1 VAL 1749 H 0.01 0.51 0.23 -0.55 8.24 8.43 3k8xB1 VAL 1749 HA -0.00 0.06 0.59 -0.75 4.13 4.02 3k8xB1 VAL 1749 HB 0.02 0.09 0.13 -0.04 2.12 2.32 3k8xB1 VAL 1749 HG13 0.02 0.03 -0.17 -0.04 0.97 0.81 3k8xB1 VAL 1749 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.80 3k8xB1 GLU 1750 H -0.02 0.65 0.33 -0.55 8.60 9.02 3k8xB1 GLU 1750 HA -0.02 -0.10 0.48 -0.75 4.29 3.90 3k8xB1 GLU 1750 HB2 -0.01 0.11 0.19 -0.04 2.09 2.33 3k8xB1 GLU 1750 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 3k8xB1 GLU 1750 HG2 -0.05 -0.07 0.05 -0.04 2.34 2.24 3k8xB1 GLU 1750 HG3 -0.05 0.03 -0.04 -0.04 2.34 2.24 3k8xB1 GLY 1751 H -0.00 -0.04 0.18 -0.55 8.43 8.01 3k8xB1 GLY 1751 HA2 0.00 -0.12 0.34 -0.51 4.01 3.73 3k8xB1 GLY 1751 HA3 0.00 0.15 0.48 -0.51 4.01 4.14 3k8xB1 GLN 1752 H 0.00 0.34 -0.33 -0.55 8.47 7.93 3k8xB1 GLN 1752 HA 0.01 0.34 0.80 -0.75 4.36 4.75 3k8xB1 GLN 1752 HB2 0.01 0.00 -0.08 -0.04 2.15 2.04 3k8xB1 GLN 1752 HB3 0.02 -0.15 -0.47 -0.04 2.02 1.38 3k8xB1 GLN 1752 HG2 0.01 0.11 -0.46 -0.04 2.40 2.02 3k8xB1 GLN 1752 HG3 0.03 -0.07 -0.25 -0.04 2.39 2.06 3k8xB1 GLN 1752 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.84 3k8xB1 GLN 1752 HE22 0.01 0.38 -0.10 -0.04 7.69 7.94 3k8xB1 PRO 1753 HA -0.01 0.20 0.02 -0.51 4.44 4.14 3k8xB1 PRO 1753 HB2 -0.02 0.01 -0.28 -0.04 2.28 1.96 3k8xB1 PRO 1753 HB3 -0.01 -0.13 -0.35 -0.04 2.02 1.49 3k8xB1 PRO 1753 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 3k8xB1 PRO 1753 HG3 0.00 -0.06 -0.01 -0.04 2.03 1.91 3k8xB1 PRO 1753 HD2 0.01 0.36 0.26 -0.04 3.68 4.27 3k8xB1 PRO 1753 HD3 0.01 0.33 0.20 -0.04 3.65 4.15 3k8xB1 ILE 1754 H -0.03 0.68 0.23 -0.55 8.25 8.59 3k8xB1 ILE 1754 HA -0.02 0.18 0.90 -0.75 4.18 4.48 3k8xB1 ILE 1754 HB -0.05 0.01 0.20 -0.04 1.89 2.01 3k8xB1 ILE 1754 HG12 -0.03 -0.01 -0.05 -0.04 1.49 1.35 3k8xB1 ILE 1754 HG13 -0.02 0.03 -0.21 -0.04 1.21 0.97 3k8xB1 ILE 1754 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.70 3k8xB1 ILE 1754 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 3k8xB1 ILE 1755 H -0.02 0.61 0.24 -0.55 8.25 8.53 3k8xB1 ILE 1755 HA -0.05 0.28 1.01 -0.75 4.18 4.66 3k8xB1 ILE 1755 HB -0.04 0.04 -0.10 -0.04 1.89 1.75 3k8xB1 ILE 1755 HG12 -0.01 0.08 -0.23 -0.04 1.49 1.29 3k8xB1 ILE 1755 HG13 -0.00 -0.07 -0.35 -0.04 1.21 0.75 3k8xB1 ILE 1755 HG23 -0.05 -0.04 -0.33 -0.04 0.93 0.48 3k8xB1 ILE 1755 HD13 -0.01 -0.02 -0.36 -0.04 0.88 0.45 3k8xB1 LEU 1756 H -0.04 0.20 0.14 -0.55 8.37 8.12 3k8xB1 LEU 1756 HA 0.02 -0.00 0.92 -0.75 4.35 4.53 3k8xB1 LEU 1756 HB2 0.00 0.01 0.12 -0.04 1.64 1.73 3k8xB1 LEU 1756 HB3 0.04 0.02 0.03 -0.04 1.64 1.68 3k8xB1 LEU 1756 HG -0.03 0.02 -0.02 -0.04 1.64 1.56 3k8xB1 LEU 1756 HD13 0.06 0.03 -0.02 -0.04 0.93 0.95 3k8xB1 LEU 1756 HD23 0.06 0.00 -0.07 -0.04 0.89 0.84 3k8xB1 THR 1757 H -0.02 0.20 0.11 -0.55 8.28 8.03 3k8xB1 THR 1757 HA 0.00 0.16 0.36 -0.75 4.39 4.17 3k8xB1 THR 1757 HB 0.01 0.05 -0.07 -0.04 4.32 4.26 3k8xB1 THR 1757 HG23 0.01 0.04 -0.00 -0.04 1.22 1.22 3k8xB1 GLY 1758 H 0.01 0.16 0.06 -0.55 8.43 8.11 3k8xB1 GLY 1758 HA2 -0.01 0.05 0.42 -0.51 4.01 3.96 3k8xB1 GLY 1758 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 3k8xB1 ALA 1759 H -0.01 0.09 0.07 -0.55 8.40 8.01 3k8xB1 ALA 1759 HA 0.04 0.11 0.47 -0.75 4.34 4.19 3k8xB1 ALA 1759 HB3 0.07 0.05 -0.17 -0.04 1.41 1.32 3k8xB1 PRO 1760 HA 0.05 0.12 0.32 -0.51 4.44 4.42 3k8xB1 PRO 1760 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 3k8xB1 PRO 1760 HB3 0.03 0.11 0.04 -0.04 2.02 2.15 3k8xB1 PRO 1760 HG2 0.02 0.08 0.03 -0.04 2.03 2.12 3k8xB1 PRO 1760 HG3 0.03 0.12 0.02 -0.04 2.03 2.16 3k8xB1 PRO 1760 HD2 0.02 -0.03 -0.04 -0.04 3.68 3.60 3k8xB1 PRO 1760 HD3 0.03 0.07 0.05 -0.04 3.65 3.76 3k8xB1 ALA 1761 H 0.03 0.06 -0.31 -0.55 8.40 7.64 3k8xB1 ALA 1761 HA 0.03 0.07 0.35 -0.75 4.34 4.03 3k8xB1 ALA 1761 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3k8xB1 ILE 1762 H 0.05 0.36 -0.34 -0.55 8.25 7.76 3k8xB1 ILE 1762 HA 0.06 0.08 0.54 -0.75 4.18 4.11 3k8xB1 ILE 1762 HB 0.11 0.02 0.10 -0.04 1.89 2.08 3k8xB1 ILE 1762 HG12 0.04 0.01 -0.06 -0.04 1.49 1.43 3k8xB1 ILE 1762 HG13 0.02 0.02 -0.15 -0.04 1.21 1.05 3k8xB1 ILE 1762 HG23 0.22 -0.00 -0.16 -0.04 0.93 0.95 3k8xB1 ILE 1762 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.68 3k8xB1 ASN 1763 H 0.10 0.70 0.03 -0.55 8.53 8.81 3k8xB1 ASN 1763 HA 0.05 0.00 0.55 -0.75 4.76 4.61 3k8xB1 ASN 1763 HB2 0.05 0.05 0.19 -0.04 2.88 3.13 3k8xB1 ASN 1763 HB3 0.03 0.13 0.06 -0.04 2.79 2.97 3k8xB1 ASN 1763 HD21 0.09 0.30 -0.01 -0.04 7.03 7.36 3k8xB1 ASN 1763 HD22 0.05 0.00 -0.07 -0.04 7.74 7.68 3k8xB1 LYS 1764 H 0.04 0.68 -0.01 -0.55 8.42 8.57 3k8xB1 LYS 1764 HA 0.02 0.05 0.34 -0.75 4.32 3.98 3k8xB1 LYS 1764 HB2 0.03 -0.00 0.07 -0.04 1.87 1.92 3k8xB1 LYS 1764 HB3 0.03 0.08 0.04 -0.04 1.79 1.89 3k8xB1 LYS 1764 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 3k8xB1 LYS 1764 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 3k8xB1 LYS 1764 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 3k8xB1 LYS 1764 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 3k8xB1 LYS 1764 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3k8xB1 LYS 1764 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3k8xB1 MET 1765 H 0.04 0.26 -0.54 -0.55 8.47 7.68 3k8xB1 MET 1765 HA 0.02 0.05 0.52 -0.75 4.52 4.37 3k8xB1 MET 1765 HB2 0.03 0.04 0.12 -0.04 2.15 2.29 3k8xB1 MET 1765 HB3 0.04 0.09 0.09 -0.04 2.03 2.21 3k8xB1 MET 1765 HG2 0.02 0.00 0.19 -0.04 2.63 2.80 3k8xB1 MET 1765 HG3 0.02 -0.05 0.06 -0.04 2.56 2.54 3k8xB1 MET 1765 HE3 0.04 0.02 -0.13 -0.04 2.10 1.99 3k8xB1 LEU 1766 H 0.03 0.51 -0.37 -0.55 8.37 7.99 3k8xB1 LEU 1766 HA 0.02 0.16 0.93 -0.75 4.35 4.71 3k8xB1 LEU 1766 HB2 0.02 0.10 0.12 -0.04 1.64 1.83 3k8xB1 LEU 1766 HB3 0.00 -0.11 0.20 -0.04 1.64 1.69 3k8xB1 LEU 1766 HG 0.05 0.07 -0.14 -0.04 1.64 1.59 3k8xB1 LEU 1766 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.86 3k8xB1 LEU 1766 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 3k8xB1 GLY 1767 H 0.02 0.27 -0.21 -0.55 8.43 7.96 3k8xB1 GLY 1767 HA2 0.01 -0.00 0.38 -0.51 4.01 3.88 3k8xB1 GLY 1767 HA3 0.01 0.02 0.51 -0.51 4.01 4.03 3k8xB1 ARG 1768 H -0.01 0.55 -0.22 -0.55 8.46 8.23 3k8xB1 ARG 1768 HA -0.01 0.04 0.35 -0.75 4.34 3.97 3k8xB1 ARG 1768 HB2 -0.02 0.13 0.12 -0.04 1.90 2.08 3k8xB1 ARG 1768 HB3 -0.04 -0.06 -0.13 -0.04 1.80 1.53 3k8xB1 ARG 1768 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.61 3k8xB1 ARG 1768 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 3k8xB1 ARG 1768 HD2 -0.05 0.00 -0.19 -0.04 3.22 2.95 3k8xB1 ARG 1768 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 3k8xB1 GLU 1769 H -0.02 0.15 0.04 -0.55 8.60 8.23 3k8xB1 GLU 1769 HA -0.00 0.11 0.77 -0.75 4.29 4.41 3k8xB1 GLU 1769 HB2 0.00 0.03 0.03 -0.04 2.09 2.12 3k8xB1 GLU 1769 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.09 3k8xB1 GLU 1769 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.29 3k8xB1 GLU 1769 HG3 0.01 0.04 -0.19 -0.04 2.34 2.15 3k8xB1 VAL 1770 H -0.07 0.24 -0.21 -0.55 8.24 7.65 3k8xB1 VAL 1770 HA -0.17 0.14 0.28 -0.75 4.13 3.62 3k8xB1 VAL 1770 HB -0.42 -0.06 -0.01 -0.04 2.12 1.58 3k8xB1 VAL 1770 HG13 -0.71 0.04 -0.29 -0.04 0.97 -0.04 3k8xB1 VAL 1770 HG23 -0.12 0.03 -0.11 -0.04 0.95 0.71 3k8xB1 TYR 1771 H 0.01 0.08 -0.02 -0.55 8.29 7.81 3k8xB1 TYR 1771 HA 0.01 0.25 0.96 -0.75 4.56 5.03 3k8xB1 TYR 1771 HB2 0.01 -0.08 -0.01 -0.04 3.06 2.95 3k8xB1 TYR 1771 HB3 0.01 -0.06 0.04 -0.04 2.98 2.93 3k8xB1 TYR 1771 HD2 0.01 -0.00 -0.06 -0.04 7.15 7.06 3k8xB1 TYR 1771 HE2 0.01 0.05 -0.08 -0.04 6.85 6.78 3k8xB1 THR 1772 H 0.13 0.16 0.15 -0.55 8.28 8.17 3k8xB1 THR 1772 HA 0.06 0.22 0.72 -0.75 4.39 4.64 3k8xB1 THR 1772 HB 0.04 0.06 0.04 -0.04 4.32 4.43 3k8xB1 THR 1772 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.09 3k8xB1 SER 1773 H 0.10 0.14 -0.04 -0.55 8.46 8.12 3k8xB1 SER 1773 HA 0.03 0.20 0.80 -0.75 4.49 4.76 3k8xB1 SER 1773 HB2 0.03 0.24 -0.22 -0.04 3.95 3.96 3k8xB1 SER 1773 HB3 0.04 -0.03 -0.02 -0.04 3.93 3.87 3k8xB1 ASN 1774 H 0.01 0.30 0.17 -0.55 8.53 8.47 3k8xB1 ASN 1774 HA -0.04 0.07 0.55 -0.75 4.76 4.58 3k8xB1 ASN 1774 HB2 -0.00 0.10 0.13 -0.04 2.88 3.06 3k8xB1 ASN 1774 HB3 -0.02 0.07 -0.02 -0.04 2.79 2.79 3k8xB1 ASN 1774 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 3k8xB1 ASN 1774 HD22 0.01 0.14 0.02 -0.04 7.74 7.86 3k8xB1 LEU 1775 H 0.00 0.14 -0.19 -0.55 8.37 7.78 3k8xB1 LEU 1775 HA -0.01 0.05 0.40 -0.75 4.35 4.03 3k8xB1 LEU 1775 HB2 0.01 0.04 0.02 -0.04 1.64 1.67 3k8xB1 LEU 1775 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 3k8xB1 LEU 1775 HG 0.00 -0.04 0.01 -0.04 1.64 1.58 3k8xB1 LEU 1775 HD13 0.01 0.05 0.04 -0.04 0.93 0.99 3k8xB1 LEU 1775 HD23 0.00 0.05 -0.22 -0.04 0.89 0.68 3k8xB1 GLN 1776 H 0.00 0.23 -0.39 -0.55 8.47 7.77 3k8xB1 GLN 1776 HA 0.02 0.10 0.46 -0.75 4.36 4.19 3k8xB1 GLN 1776 HB2 0.03 0.13 0.09 -0.04 2.15 2.36 3k8xB1 GLN 1776 HB3 0.09 0.08 0.01 -0.04 2.02 2.16 3k8xB1 GLN 1776 HG2 0.07 0.09 0.04 -0.04 2.40 2.56 3k8xB1 GLN 1776 HG3 0.05 -0.10 0.02 -0.04 2.39 2.32 3k8xB1 GLN 1776 HE21 0.14 0.11 0.12 -0.04 6.97 7.29 3k8xB1 GLN 1776 HE22 0.15 0.09 0.06 -0.04 7.69 7.94 3k8xB1 LEU 1777 H -0.09 0.19 -0.42 -0.55 8.37 7.51 3k8xB1 LEU 1777 HA -0.18 0.16 0.71 -0.75 4.35 4.30 3k8xB1 LEU 1777 HB2 -0.12 0.09 0.16 -0.04 1.64 1.73 3k8xB1 LEU 1777 HB3 -0.16 -0.02 0.06 -0.04 1.64 1.48 3k8xB1 LEU 1777 HG -0.28 -0.04 0.03 -0.04 1.64 1.31 3k8xB1 LEU 1777 HD13 -0.20 -0.04 -0.05 -0.04 0.93 0.60 3k8xB1 LEU 1777 HD23 -0.89 0.02 -0.09 -0.04 0.89 -0.11 3k8xB1 GLY 1778 H -0.05 0.24 0.05 -0.55 8.43 8.12 3k8xB1 GLY 1778 HA2 -0.05 0.23 0.89 -0.51 4.01 4.57 3k8xB1 GLY 1778 HA3 -0.05 0.21 0.26 -0.51 4.01 3.92 3k8xB1 GLY 1779 H -0.02 0.45 0.07 -0.55 8.43 8.38 3k8xB1 GLY 1779 HA2 -0.01 0.15 0.49 -0.51 4.01 4.13 3k8xB1 GLY 1779 HA3 0.00 0.05 0.38 -0.51 4.01 3.93 3k8xB1 THR 1780 H 0.01 0.14 0.15 -0.55 8.28 8.02 3k8xB1 THR 1780 HA 0.04 0.06 0.32 -0.75 4.39 4.06 3k8xB1 THR 1780 HB 0.00 0.05 0.07 -0.04 4.32 4.40 3k8xB1 THR 1780 HG23 -0.03 0.02 0.02 -0.04 1.22 1.18 3k8xB1 GLN 1781 H 0.03 0.05 -0.31 -0.55 8.47 7.69 3k8xB1 GLN 1781 HA 0.08 0.12 0.30 -0.75 4.36 4.10 3k8xB1 GLN 1781 HB2 0.04 0.08 0.10 -0.04 2.15 2.34 3k8xB1 GLN 1781 HB3 0.04 -0.06 0.05 -0.04 2.02 2.00 3k8xB1 GLN 1781 HG2 0.02 0.12 -0.27 -0.04 2.40 2.23 3k8xB1 GLN 1781 HG3 0.03 0.01 -0.04 -0.04 2.39 2.35 3k8xB1 GLN 1781 HE21 0.01 0.32 -0.03 -0.04 6.97 7.24 3k8xB1 GLN 1781 HE22 0.02 0.06 -0.05 -0.04 7.69 7.68 3k8xB1 ILE 1782 H 0.01 0.33 -0.49 -0.55 8.25 7.55 3k8xB1 ILE 1782 HA -0.00 0.21 0.85 -0.75 4.18 4.48 3k8xB1 ILE 1782 HB -0.03 0.00 0.00 -0.04 1.89 1.83 3k8xB1 ILE 1782 HG12 -0.01 -0.17 -0.24 -0.04 1.49 1.03 3k8xB1 ILE 1782 HG13 -0.03 0.17 -0.40 -0.04 1.21 0.91 3k8xB1 ILE 1782 HG23 -0.05 0.04 -0.05 -0.04 0.93 0.83 3k8xB1 ILE 1782 HD13 0.00 0.03 -0.11 -0.04 0.88 0.77 3k8xB1 MET 1783 H 0.01 0.36 0.01 -0.55 8.47 8.30 3k8xB1 MET 1783 HA -0.08 0.11 0.11 -0.75 4.52 3.91 3k8xB1 MET 1783 HB2 0.00 0.01 -0.04 -0.04 2.15 2.08 3k8xB1 MET 1783 HB3 -0.03 -0.03 -0.06 -0.04 2.03 1.87 3k8xB1 MET 1783 HG2 -0.04 0.02 -0.02 -0.04 2.63 2.55 3k8xB1 MET 1783 HG3 -0.05 0.02 -0.00 -0.04 2.56 2.49 3k8xB1 MET 1783 HE3 -0.09 0.03 0.02 -0.04 2.10 2.02 3k8xB1 TYR 1784 H 0.14 0.38 0.14 -0.55 8.29 8.40 3k8xB1 TYR 1784 HA -0.01 0.28 0.67 -0.75 4.56 4.74 3k8xB1 TYR 1784 HB2 0.00 -0.10 0.06 -0.04 3.06 2.98 3k8xB1 TYR 1784 HB3 0.00 0.15 0.09 -0.04 2.98 3.18 3k8xB1 TYR 1784 HD2 0.02 0.12 -0.17 -0.04 7.15 7.08 3k8xB1 TYR 1784 HE2 0.01 0.09 -0.07 -0.04 6.85 6.83 3k8xB1 ASN 1785 H 0.06 0.19 -0.35 -0.55 8.53 7.88 3k8xB1 ASN 1785 HA -0.06 0.32 0.40 -0.75 4.76 4.66 3k8xB1 ASN 1785 HB2 0.01 0.18 -0.08 -0.04 2.88 2.94 3k8xB1 ASN 1785 HB3 0.03 -0.05 0.04 -0.04 2.79 2.76 3k8xB1 ASN 1785 HD21 0.04 -0.10 0.08 -0.04 7.03 7.00 3k8xB1 ASN 1785 HD22 0.03 0.03 0.10 -0.04 7.74 7.85 3k8xB1 ASN 1786 H -0.12 0.14 -0.45 -0.55 8.53 7.56 3k8xB1 ASN 1786 HA -0.33 0.03 0.52 -0.75 4.76 4.23 3k8xB1 ASN 1786 HB2 -0.19 -0.02 0.11 -0.04 2.88 2.73 3k8xB1 ASN 1786 HB3 -0.39 -0.16 -0.38 -0.04 2.79 1.82 3k8xB1 ASN 1786 HD21 -0.11 -0.02 -0.08 -0.04 7.03 6.77 3k8xB1 ASN 1786 HD22 -0.15 -0.08 -0.11 -0.04 7.74 7.35 3k8xB1 GLY 1787 H -0.30 0.27 -0.38 -0.55 8.43 7.48 3k8xB1 GLY 1787 HA2 -0.23 0.08 0.21 -0.51 4.01 3.56 3k8xB1 GLY 1787 HA3 -1.28 0.09 0.47 -0.51 4.01 2.79 3k8xB1 VAL 1788 H -0.32 0.04 -0.25 -0.55 8.24 7.16 3k8xB1 VAL 1788 HA -0.18 0.17 0.61 -0.75 4.13 3.98 3k8xB1 VAL 1788 HB -0.13 -0.12 0.05 -0.04 2.12 1.89 3k8xB1 VAL 1788 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 3k8xB1 VAL 1788 HG23 -0.21 0.00 -0.07 -0.04 0.95 0.63 3k8xB1 SER 1789 H -0.01 0.46 -0.12 -0.55 8.46 8.24 3k8xB1 SER 1789 HA 0.13 0.19 0.71 -0.75 4.49 4.77 3k8xB1 SER 1789 HB2 0.17 -0.11 -0.28 -0.04 3.95 3.69 3k8xB1 SER 1789 HB3 0.13 0.08 -0.11 -0.04 3.93 3.99 3k8xB1 HIS 1790 H 0.42 0.61 0.37 -0.55 8.41 9.27 3k8xB1 HIS 1790 HA 0.17 0.06 0.56 -0.75 4.63 4.67 3k8xB1 HIS 1790 HB2 0.44 0.09 0.25 -0.04 3.26 4.00 3k8xB1 HIS 1790 HB3 0.35 -0.11 0.12 -0.04 3.20 3.51 3k8xB1 HIS 1790 HD2 0.51 -0.01 -0.01 -0.04 6.97 7.41 3k8xB1 HIS 1790 HE1 -0.01 0.15 -0.05 -0.04 7.75 7.79 3k8xB1 LEU 1791 H 0.27 0.44 0.22 -0.55 8.37 8.75 3k8xB1 LEU 1791 HA 0.16 0.08 0.78 -0.75 4.35 4.62 3k8xB1 LEU 1791 HB2 0.20 -0.04 -0.03 -0.04 1.64 1.73 3k8xB1 LEU 1791 HB3 0.03 0.09 0.05 -0.04 1.64 1.77 3k8xB1 LEU 1791 HG 0.11 -0.08 -0.30 -0.04 1.64 1.33 3k8xB1 LEU 1791 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.85 3k8xB1 LEU 1791 HD23 -0.18 0.10 0.16 -0.04 0.89 0.93 3k8xB1 THR 1792 H -0.27 0.20 0.18 -0.55 8.28 7.84 3k8xB1 THR 1792 HA -0.15 0.27 0.78 -0.75 4.39 4.54 3k8xB1 THR 1792 HB -0.67 0.01 0.10 -0.04 4.32 3.72 3k8xB1 THR 1792 HG23 -0.20 -0.01 -0.13 -0.04 1.22 0.85 3k8xB1 ALA 1793 H -0.06 0.51 0.20 -0.55 8.40 8.51 3k8xB1 ALA 1793 HA -0.02 0.16 0.66 -0.75 4.34 4.39 3k8xB1 ALA 1793 HB3 0.02 0.01 -0.21 -0.04 1.41 1.19 3k8xB1 VAL 1794 H -0.01 0.18 0.13 -0.55 8.24 8.00 3k8xB1 VAL 1794 HA -0.02 0.08 0.50 -0.75 4.13 3.94 3k8xB1 VAL 1794 HB -0.01 0.04 0.10 -0.04 2.12 2.22 3k8xB1 VAL 1794 HG13 -0.01 0.02 0.03 -0.04 0.97 0.96 3k8xB1 VAL 1794 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 3k8xB1 ASP 1795 H 0.01 0.07 -0.04 -0.55 8.40 7.89 3k8xB1 ASP 1795 HA 0.01 0.30 0.52 -0.75 4.63 4.71 3k8xB1 ASP 1795 HB2 -0.01 -0.09 0.15 -0.04 2.71 2.72 3k8xB1 ASP 1795 HB3 -0.00 0.25 -0.02 -0.04 2.70 2.88 3k8xB1 ASP 1796 H 0.02 0.26 0.13 -0.55 8.40 8.26 3k8xB1 ASP 1796 HA 0.11 0.13 0.32 -0.75 4.63 4.43 3k8xB1 ASP 1796 HB2 -0.05 -0.04 0.11 -0.04 2.71 2.69 3k8xB1 ASP 1796 HB3 0.09 0.05 -0.03 -0.04 2.70 2.76 3k8xB1 LEU 1797 H -0.02 0.11 -0.10 -0.55 8.37 7.82 3k8xB1 LEU 1797 HA -0.03 0.11 0.41 -0.75 4.35 4.08 3k8xB1 LEU 1797 HB2 -0.04 0.02 0.07 -0.04 1.64 1.64 3k8xB1 LEU 1797 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 3k8xB1 LEU 1797 HG -0.02 0.03 -0.22 -0.04 1.64 1.40 3k8xB1 LEU 1797 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.87 3k8xB1 LEU 1797 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 3k8xB1 ALA 1798 H 0.00 0.03 -0.27 -0.55 8.40 7.61 3k8xB1 ALA 1798 HA 0.02 0.12 0.42 -0.75 4.34 4.14 3k8xB1 ALA 1798 HB3 0.01 -0.01 0.11 -0.04 1.41 1.49 3k8xB1 GLY 1799 H 0.03 0.42 -0.24 -0.55 8.43 8.09 3k8xB1 GLY 1799 HA2 0.06 0.03 0.33 -0.51 4.01 3.93 3k8xB1 GLY 1799 HA3 0.05 0.05 0.20 -0.51 4.01 3.80 3k8xB1 VAL 1800 H -0.01 0.49 -0.06 -0.55 8.24 8.11 3k8xB1 VAL 1800 HA -0.20 0.05 0.36 -0.75 4.13 3.58 3k8xB1 VAL 1800 HB -0.19 0.03 0.07 -0.04 2.12 1.99 3k8xB1 VAL 1800 HG13 -1.05 -0.01 -0.32 -0.04 0.97 -0.45 3k8xB1 VAL 1800 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.77 3k8xB1 GLU 1801 H -0.03 0.56 -0.14 -0.55 8.60 8.44 3k8xB1 GLU 1801 HA -0.01 0.04 0.44 -0.75 4.29 4.02 3k8xB1 GLU 1801 HB2 0.04 0.07 0.12 -0.04 2.09 2.27 3k8xB1 GLU 1801 HB3 0.04 0.02 -0.03 -0.04 1.99 1.98 3k8xB1 GLU 1801 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 3k8xB1 GLU 1801 HG3 -0.01 0.19 0.01 -0.04 2.34 2.49 3k8xB1 LYS 1802 H 0.10 0.50 -0.14 -0.55 8.42 8.32 3k8xB1 LYS 1802 HA 0.28 0.05 0.51 -0.75 4.32 4.41 3k8xB1 LYS 1802 HB2 0.21 0.06 0.09 -0.04 1.87 2.19 3k8xB1 LYS 1802 HB3 0.44 -0.00 -0.02 -0.04 1.79 2.17 3k8xB1 LYS 1802 HG2 0.24 0.01 0.02 -0.04 1.46 1.69 3k8xB1 LYS 1802 HG3 0.14 0.02 0.05 -0.04 1.46 1.64 3k8xB1 LYS 1802 HD2 0.11 -0.07 -0.12 -0.04 1.69 1.56 3k8xB1 LYS 1802 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.69 3k8xB1 LYS 1802 HE2 0.05 -0.08 -0.03 -0.04 2.99 2.88 3k8xB1 LYS 1802 HE3 0.01 0.15 0.18 -0.04 2.99 3.29 3k8xB1 ILE 1803 H 0.11 0.45 -0.23 -0.55 8.25 8.04 3k8xB1 ILE 1803 HA 0.21 0.04 0.33 -0.75 4.18 4.01 3k8xB1 ILE 1803 HB 0.06 0.09 0.12 -0.04 1.89 2.12 3k8xB1 ILE 1803 HG12 0.05 0.01 -0.14 -0.04 1.49 1.37 3k8xB1 ILE 1803 HG13 0.09 0.11 -0.05 -0.04 1.21 1.31 3k8xB1 ILE 1803 HG23 0.14 0.00 -0.24 -0.04 0.93 0.79 3k8xB1 ILE 1803 HD13 0.10 -0.04 -0.19 -0.04 0.88 0.71 3k8xB1 VAL 1804 H 0.05 0.52 -0.15 -0.55 8.24 8.11 3k8xB1 VAL 1804 HA 0.00 0.05 0.26 -0.75 4.13 3.68 3k8xB1 VAL 1804 HB 0.03 0.04 0.09 -0.04 2.12 2.24 3k8xB1 VAL 1804 HG13 0.04 0.00 -0.24 -0.04 0.97 0.73 3k8xB1 VAL 1804 HG23 0.19 -0.01 -0.07 -0.04 0.95 1.01 3k8xB1 GLU 1805 H 0.01 0.55 -0.20 -0.55 8.60 8.41 3k8xB1 GLU 1805 HA -0.16 0.05 0.54 -0.75 4.29 3.96 3k8xB1 GLU 1805 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.05 3k8xB1 GLU 1805 HB3 -0.13 -0.01 0.11 -0.04 1.99 1.93 3k8xB1 GLU 1805 HG2 -0.65 0.04 -0.24 -0.04 2.34 1.45 3k8xB1 GLU 1805 HG3 -0.17 0.01 -0.01 -0.04 2.34 2.13 3k8xB1 TRP 1806 H 0.04 0.65 -0.08 -0.55 7.97 8.03 3k8xB1 TRP 1806 HA -0.35 -0.00 0.50 -0.75 4.62 4.01 3k8xB1 TRP 1806 HB2 0.12 0.04 0.13 -0.04 3.23 3.48 3k8xB1 TRP 1806 HB3 0.13 0.09 0.11 -0.04 3.23 3.52 3k8xB1 TRP 1806 HD1 0.10 0.05 -0.09 -0.04 7.22 7.24 3k8xB1 TRP 1806 HE1 0.38 0.08 -0.05 -0.04 10.20 10.57 3k8xB1 TRP 1806 HE3 0.35 -0.01 -0.13 -0.04 7.59 7.77 3k8xB1 TRP 1806 HZ2 0.21 0.07 -0.02 -0.04 7.44 7.65 3k8xB1 TRP 1806 HZ3 0.15 -0.13 -0.11 -0.04 7.13 7.00 3k8xB1 TRP 1806 HH2 0.07 -0.08 0.02 -0.04 7.19 7.16 3k8xB1 MET 1807 H 0.06 0.63 -0.15 -0.55 8.47 8.45 3k8xB1 MET 1807 HA -0.38 0.05 0.25 -0.75 4.52 3.70 3k8xB1 MET 1807 HB2 -0.12 0.02 0.03 -0.04 2.15 2.03 3k8xB1 MET 1807 HB3 -0.20 0.02 -0.07 -0.04 2.03 1.74 3k8xB1 MET 1807 HG2 -0.34 0.04 -0.07 -0.04 2.63 2.22 3k8xB1 MET 1807 HG3 -0.06 0.03 -0.09 -0.04 2.56 2.39 3k8xB1 MET 1807 HE3 -0.30 0.03 -0.11 -0.04 2.10 1.68 3k8xB1 SER 1808 H -0.13 0.29 -0.49 -0.55 8.46 7.58 3k8xB1 SER 1808 HA -0.16 -0.01 0.38 -0.75 4.49 3.95 3k8xB1 SER 1808 HB2 -0.36 -0.11 0.09 -0.04 3.95 3.53 3k8xB1 SER 1808 HB3 -0.25 -0.03 0.11 -0.04 3.93 3.73 3k8xB1 TYR 1809 H 0.04 0.38 -0.40 -0.55 8.29 7.75 3k8xB1 TYR 1809 HA -0.07 0.13 0.78 -0.75 4.56 4.64 3k8xB1 TYR 1809 HB2 -0.01 0.11 0.07 -0.04 3.06 3.19 3k8xB1 TYR 1809 HB3 -0.03 -0.07 0.11 -0.04 2.98 2.96 3k8xB1 TYR 1809 HD2 -0.14 0.14 0.09 -0.04 7.15 7.20 3k8xB1 TYR 1809 HE2 -0.29 -0.10 -0.22 -0.04 6.85 6.20 3k8xB1 VAL 1810 H -0.05 0.50 -0.20 -0.55 8.24 7.95 3k8xB1 VAL 1810 HA 0.01 0.22 0.50 -0.75 4.13 4.10 3k8xB1 VAL 1810 HB -0.36 0.05 0.15 -0.04 2.12 1.92 3k8xB1 VAL 1810 HG13 -0.30 0.07 -0.09 -0.04 0.97 0.60 3k8xB1 VAL 1810 HG23 -0.45 -0.03 -0.08 -0.04 0.95 0.35 3k8xB1 PRO 1811 HA 0.18 0.03 0.44 -0.51 4.44 4.57 3k8xB1 PRO 1811 HB2 0.02 -0.00 -0.08 -0.04 2.28 2.19 3k8xB1 PRO 1811 HB3 0.07 0.05 -0.04 -0.04 2.02 2.06 3k8xB1 PRO 1811 HG2 0.04 0.01 0.02 -0.04 2.03 2.06 3k8xB1 PRO 1811 HG3 0.06 -0.03 -0.10 -0.04 2.03 1.91 3k8xB1 PRO 1811 HD2 0.03 0.18 0.23 -0.04 3.68 4.08 3k8xB1 PRO 1811 HD3 0.05 0.17 0.27 -0.04 3.65 4.09 3k8xB1 ALA 1812 H -0.06 0.10 0.18 -0.55 8.40 8.08 3k8xB1 ALA 1812 HA -0.29 0.07 0.42 -0.75 4.34 3.79 3k8xB1 ALA 1812 HB3 -0.96 -0.04 0.17 -0.04 1.41 0.54 3k8xB1 LYS 1813 H -0.06 0.15 -0.10 -0.55 8.42 7.86 3k8xB1 LYS 1813 HA -0.03 0.27 0.53 -0.75 4.32 4.33 3k8xB1 LYS 1813 HB2 -0.03 -0.01 -0.14 -0.04 1.87 1.65 3k8xB1 LYS 1813 HB3 -0.04 0.06 0.11 -0.04 1.79 1.89 3k8xB1 LYS 1813 HG2 -0.06 0.04 -0.06 -0.04 1.46 1.33 3k8xB1 LYS 1813 HG3 -0.10 -0.16 -0.68 -0.04 1.46 0.48 3k8xB1 LYS 1813 HD2 -0.06 -0.09 -0.04 -0.04 1.69 1.46 3k8xB1 LYS 1813 HD3 -0.05 -0.08 -0.06 -0.04 1.68 1.45 3k8xB1 LYS 1813 HE2 -0.03 0.13 -0.05 -0.04 2.99 3.01 3k8xB1 LYS 1813 HE3 -0.04 0.16 0.04 -0.04 2.99 3.10 3k8xB1 ARG 1814 H -0.01 0.56 0.34 -0.55 8.46 8.81 3k8xB1 ARG 1814 HA 0.01 0.05 0.48 -0.75 4.34 4.13 3k8xB1 ARG 1814 HB2 -0.00 0.09 0.30 -0.04 1.90 2.25 3k8xB1 ARG 1814 HB3 -0.01 -0.08 0.20 -0.04 1.80 1.87 3k8xB1 ARG 1814 HG2 0.01 -0.06 -0.07 -0.04 1.67 1.51 3k8xB1 ARG 1814 HG3 0.00 0.07 0.16 -0.04 1.67 1.86 3k8xB1 ARG 1814 HD2 -0.00 -0.09 0.05 -0.04 3.22 3.14 3k8xB1 ARG 1814 HD3 -0.01 0.17 0.12 -0.04 3.22 3.47 3k8xB1 ASN 1815 H 0.02 0.19 0.24 -0.55 8.53 8.44 3k8xB1 ASN 1815 HA 0.04 0.04 0.37 -0.75 4.76 4.45 3k8xB1 ASN 1815 HB2 0.03 0.18 -0.18 -0.04 2.88 2.88 3k8xB1 ASN 1815 HB3 0.05 -0.07 0.14 -0.04 2.79 2.87 3k8xB1 ASN 1815 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 3k8xB1 ASN 1815 HD22 0.04 -0.01 -0.07 -0.04 7.74 7.65 3k8xB1 MET 1816 H 0.03 0.51 -0.35 -0.55 8.47 8.10 3k8xB1 MET 1816 HA 0.06 0.06 0.86 -0.75 4.52 4.75 3k8xB1 MET 1816 HB2 0.03 0.06 0.15 -0.04 2.15 2.35 3k8xB1 MET 1816 HB3 0.07 0.03 0.10 -0.04 2.03 2.19 3k8xB1 MET 1816 HG2 0.03 -0.03 0.09 -0.04 2.63 2.68 3k8xB1 MET 1816 HG3 0.01 0.09 -0.02 -0.04 2.56 2.60 3k8xB1 MET 1816 HE3 0.09 -0.00 0.06 -0.04 2.10 2.21 3k8xB1 PRO 1817 HA 0.05 0.05 0.50 -0.51 4.44 4.53 3k8xB1 PRO 1817 HB2 -0.02 0.04 0.02 -0.04 2.28 2.28 3k8xB1 PRO 1817 HB3 -0.04 -0.02 0.14 -0.04 2.02 2.05 3k8xB1 PRO 1817 HG2 -0.10 -0.04 0.11 -0.04 2.03 1.96 3k8xB1 PRO 1817 HG3 -0.03 0.03 0.12 -0.04 2.03 2.11 3k8xB1 PRO 1817 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 3k8xB1 PRO 1817 HD3 0.08 0.16 0.27 -0.04 3.65 4.11 3k8xB1 VAL 1818 H 0.03 0.02 0.19 -0.55 8.24 7.93 3k8xB1 VAL 1818 HA 0.05 0.20 0.48 -0.75 4.13 4.09 3k8xB1 VAL 1818 HB 0.03 0.13 0.10 -0.04 2.12 2.33 3k8xB1 VAL 1818 HG13 0.04 0.01 0.14 -0.04 0.97 1.12 3k8xB1 VAL 1818 HG23 0.01 -0.05 0.08 -0.04 0.95 0.94 3k8xB1 PRO 1819 HA -0.17 0.01 0.52 -0.51 4.44 4.30 3k8xB1 PRO 1819 HB2 -0.35 -0.02 0.00 -0.04 2.28 1.87 3k8xB1 PRO 1819 HB3 -0.43 -0.05 0.01 -0.04 2.02 1.51 3k8xB1 PRO 1819 HG2 -0.08 0.11 -0.11 -0.04 2.03 1.91 3k8xB1 PRO 1819 HG3 0.10 0.25 -0.30 -0.04 2.03 2.04 3k8xB1 PRO 1819 HD2 0.02 0.25 -0.04 -0.04 3.68 3.86 3k8xB1 PRO 1819 HD3 0.07 0.10 -0.15 -0.04 3.65 3.63 3k8xB1 ILE 1820 H -0.11 0.13 0.24 -0.55 8.25 7.96 3k8xB1 ILE 1820 HA -0.05 0.21 0.53 -0.75 4.18 4.12 3k8xB1 ILE 1820 HB -0.06 -0.04 0.15 -0.04 1.89 1.89 3k8xB1 ILE 1820 HG12 -0.05 0.09 0.12 -0.04 1.49 1.61 3k8xB1 ILE 1820 HG13 -0.04 -0.10 0.03 -0.04 1.21 1.06 3k8xB1 ILE 1820 HG23 0.00 -0.07 -0.15 -0.04 0.93 0.67 3k8xB1 ILE 1820 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 3k8xB1 LEU 1821 H -0.05 0.76 0.27 -0.55 8.37 8.80 3k8xB1 LEU 1821 HA -0.10 0.13 0.63 -0.75 4.35 4.26 3k8xB1 LEU 1821 HB2 -0.24 0.15 -0.10 -0.04 1.64 1.40 3k8xB1 LEU 1821 HB3 -0.15 -0.03 0.13 -0.04 1.64 1.55 3k8xB1 LEU 1821 HG -0.06 -0.04 -0.28 -0.04 1.64 1.23 3k8xB1 LEU 1821 HD13 -0.66 -0.02 -0.22 -0.04 0.93 -0.01 3k8xB1 LEU 1821 HD23 -0.31 -0.02 -0.08 -0.04 0.89 0.43 3k8xB1 GLU 1822 H 0.03 0.16 -0.01 -0.55 8.60 8.23 3k8xB1 GLU 1822 HA 0.06 -0.03 0.48 -0.75 4.29 4.04 3k8xB1 GLU 1822 HB2 0.07 -0.01 0.11 -0.04 2.09 2.23 3k8xB1 GLU 1822 HB3 0.06 0.05 -0.06 -0.04 1.99 2.00 3k8xB1 GLU 1822 HG2 0.06 0.14 0.00 -0.04 2.34 2.50 3k8xB1 GLU 1822 HG3 0.06 0.01 0.04 -0.04 2.34 2.41 3k8xB1 THR 1823 H 0.06 0.05 0.04 -0.55 8.28 7.89 3k8xB1 THR 1823 HA 0.08 0.29 0.78 -0.75 4.39 4.78 3k8xB1 THR 1823 HB 0.04 -0.18 0.22 -0.04 4.32 4.36 3k8xB1 THR 1823 HG23 0.16 0.08 -0.11 -0.04 1.22 1.32 3k8xB1 LYS 1824 H -0.00 0.19 0.13 -0.55 8.42 8.19 3k8xB1 LYS 1824 HA -0.03 0.12 0.29 -0.75 4.32 3.95 3k8xB1 LYS 1824 HB2 -0.04 0.05 0.14 -0.04 1.87 1.98 3k8xB1 LYS 1824 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.73 3k8xB1 LYS 1824 HG2 -0.04 0.03 0.06 -0.04 1.46 1.47 3k8xB1 LYS 1824 HG3 -0.04 0.01 0.04 -0.04 1.46 1.42 3k8xB1 LYS 1824 HD2 -0.03 -0.01 0.08 -0.04 1.69 1.69 3k8xB1 LYS 1824 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 3k8xB1 LYS 1824 HE2 0.01 0.00 -0.11 -0.04 2.99 2.85 3k8xB1 LYS 1824 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 3k8xB1 ASP 1825 H 0.03 0.05 -0.25 -0.55 8.40 7.69 3k8xB1 ASP 1825 HA -0.03 0.11 0.68 -0.75 4.63 4.64 3k8xB1 ASP 1825 HB2 0.16 -0.00 0.10 -0.04 2.71 2.93 3k8xB1 ASP 1825 HB3 0.10 -0.02 0.21 -0.04 2.70 2.94 3k8xB1 THR 1826 H -0.13 0.18 0.08 -0.55 8.28 7.86 3k8xB1 THR 1826 HA -0.07 0.15 0.37 -0.75 4.39 4.09 3k8xB1 THR 1826 HB -0.21 -0.12 0.11 -0.04 4.32 4.07 3k8xB1 THR 1826 HG23 -0.06 0.06 -0.08 -0.04 1.22 1.10 3k8xB1 TRP 1827 H -0.13 0.17 0.14 -0.55 7.97 7.60 3k8xB1 TRP 1827 HA -0.37 0.10 0.22 -0.75 4.62 3.82 3k8xB1 TRP 1827 HB2 -0.90 0.02 0.04 -0.04 3.23 2.35 3k8xB1 TRP 1827 HB3 -1.81 0.05 0.14 -0.04 3.23 1.57 3k8xB1 TRP 1827 HD1 -0.50 0.04 0.10 -0.04 7.22 6.82 3k8xB1 TRP 1827 HE1 0.13 0.03 0.02 -0.04 10.20 10.34 3k8xB1 TRP 1827 HE3 0.05 -0.02 -0.21 -0.04 7.59 7.37 3k8xB1 TRP 1827 HZ2 0.31 0.01 -0.00 -0.04 7.44 7.72 3k8xB1 TRP 1827 HZ3 0.26 -0.04 -0.03 -0.04 7.13 7.27 3k8xB1 TRP 1827 HH2 0.18 -0.02 -0.02 -0.04 7.19 7.29 3k8xB1 ASP 1828 H -1.10 0.04 -0.30 -0.55 8.40 6.50 3k8xB1 ASP 1828 HA -0.71 0.07 0.27 -0.75 4.63 3.51 3k8xB1 ASP 1828 HB2 -2.65 -0.04 0.07 -0.04 2.71 0.06 3k8xB1 ASP 1828 HB3 -0.87 0.01 0.19 -0.04 2.70 1.98 3k8xB1 ARG 1829 H -0.19 0.60 0.39 -0.55 8.46 8.71 3k8xB1 ARG 1829 HA -0.20 0.03 0.48 -0.75 4.34 3.90 3k8xB1 ARG 1829 HB2 -0.24 -0.01 0.14 -0.04 1.90 1.75 3k8xB1 ARG 1829 HB3 -0.28 0.02 -0.07 -0.04 1.80 1.43 3k8xB1 ARG 1829 HG2 -0.23 0.12 -0.26 -0.04 1.67 1.26 3k8xB1 ARG 1829 HG3 -0.17 0.02 -0.23 -0.04 1.67 1.25 3k8xB1 ARG 1829 HD2 -0.33 0.10 -0.03 -0.04 3.22 2.92 3k8xB1 ARG 1829 HD3 -0.58 -0.10 -0.04 -0.04 3.22 2.46 3k8xB1 PRO 1830 HA -0.10 0.28 0.86 -0.51 4.44 4.97 3k8xB1 PRO 1830 HB2 -0.07 0.07 -0.04 -0.04 2.28 2.20 3k8xB1 PRO 1830 HB3 -0.06 -0.04 0.09 -0.04 2.02 1.96 3k8xB1 PRO 1830 HG2 -0.07 0.01 -0.03 -0.04 2.03 1.90 3k8xB1 PRO 1830 HG3 -0.06 0.00 0.03 -0.04 2.03 1.96 3k8xB1 PRO 1830 HD2 -0.14 0.10 0.22 -0.04 3.68 3.82 3k8xB1 PRO 1830 HD3 -0.11 0.10 0.12 -0.04 3.65 3.71 3k8xB1 VAL 1831 H -0.21 0.33 0.32 -0.55 8.24 8.13 3k8xB1 VAL 1831 HA -0.14 0.23 0.68 -0.75 4.13 4.15 3k8xB1 VAL 1831 HB -0.85 -0.14 -0.04 -0.04 2.12 1.05 3k8xB1 VAL 1831 HG13 -0.52 0.03 -0.31 -0.04 0.97 0.13 3k8xB1 VAL 1831 HG23 -0.59 0.04 -0.03 -0.04 0.95 0.33 3k8xB1 ASP 1832 H 0.05 0.30 0.09 -0.55 8.40 8.30 3k8xB1 ASP 1832 HA 0.03 0.03 0.45 -0.75 4.63 4.38 3k8xB1 ASP 1832 HB2 0.09 -0.06 0.25 -0.04 2.71 2.96 3k8xB1 ASP 1832 HB3 0.05 -0.04 0.05 -0.04 2.70 2.73 3k8xB1 PHE 1833 H 0.21 0.36 -0.04 -0.55 8.34 8.32 3k8xB1 PHE 1833 HA 0.03 -0.04 0.24 -0.75 4.62 4.10 3k8xB1 PHE 1833 HB2 -0.05 -0.05 -0.04 -0.04 3.15 2.97 3k8xB1 PHE 1833 HB3 0.14 0.10 -0.10 -0.04 3.06 3.16 3k8xB1 PHE 1833 HD2 0.05 0.01 -0.28 -0.04 7.28 7.02 3k8xB1 PHE 1833 HE2 -0.03 -0.03 -0.17 -0.04 7.38 7.11 3k8xB1 PHE 1833 HZ 0.34 -0.05 -0.15 -0.04 7.32 7.42 3k8xB1 THR 1834 H -0.78 0.17 0.16 -0.55 8.28 7.28 3k8xB1 THR 1834 HA -0.26 0.16 0.87 -0.75 4.39 4.40 3k8xB1 THR 1834 HB -0.19 -0.06 0.09 -0.04 4.32 4.11 3k8xB1 THR 1834 HG23 -0.18 0.02 0.02 -0.04 1.22 1.04 3k8xB1 PRO 1835 HA -0.47 0.10 0.61 -0.51 4.44 4.17 3k8xB1 PRO 1835 HB2 -0.67 0.09 -0.07 -0.04 2.28 1.59 3k8xB1 PRO 1835 HB3 -1.32 -0.01 0.01 -0.04 2.02 0.66 3k8xB1 PRO 1835 HG2 -0.60 -0.04 0.01 -0.04 2.03 1.36 3k8xB1 PRO 1835 HG3 -0.79 0.03 0.02 -0.04 2.03 1.24 3k8xB1 PRO 1835 HD2 -0.93 0.08 0.23 -0.04 3.68 3.01 3k8xB1 PRO 1835 HD3 -0.64 0.16 0.06 -0.04 3.65 3.18 3k8xB1 THR 1836 H -0.14 0.29 0.17 -0.55 8.28 8.05 3k8xB1 THR 1836 HA -0.13 0.18 0.80 -0.75 4.39 4.48 3k8xB1 THR 1836 HB -0.04 -0.11 0.09 -0.04 4.32 4.22 3k8xB1 THR 1836 HG23 -0.05 -0.11 0.06 -0.04 1.22 1.08 3k8xB1 ASN 1837 H -0.06 0.18 0.13 -0.55 8.53 8.23 3k8xB1 ASN 1837 HA -0.02 0.13 0.44 -0.75 4.76 4.56 3k8xB1 ASN 1837 HB2 -0.02 -0.02 -0.00 -0.04 2.88 2.79 3k8xB1 ASN 1837 HB3 -0.02 0.05 0.09 -0.04 2.79 2.86 3k8xB1 ASN 1837 HD21 -0.05 0.07 0.04 -0.04 7.03 7.06 3k8xB1 ASN 1837 HD22 -0.04 0.04 0.04 -0.04 7.74 7.74 3k8xB1 ASP 1838 H -0.02 -0.05 -0.30 -0.55 8.40 7.49 3k8xB1 ASP 1838 HA 0.00 0.09 0.35 -0.75 4.63 4.32 3k8xB1 ASP 1838 HB2 -0.00 -0.05 0.05 -0.04 2.71 2.67 3k8xB1 ASP 1838 HB3 0.00 0.02 -0.02 -0.04 2.70 2.66 3k8xB1 GLU 1839 H 0.03 0.02 -0.10 -0.55 8.60 8.00 3k8xB1 GLU 1839 HA 0.06 0.10 0.70 -0.75 4.29 4.40 3k8xB1 GLU 1839 HB2 0.08 -0.06 0.07 -0.04 2.09 2.14 3k8xB1 GLU 1839 HB3 0.13 0.14 0.02 -0.04 1.99 2.24 3k8xB1 GLU 1839 HG2 0.06 0.03 -0.00 -0.04 2.34 2.38 3k8xB1 GLU 1839 HG3 0.03 -0.04 -0.16 -0.04 2.34 2.14 3k8xB1 THR 1840 H 0.07 0.08 0.17 -0.55 8.28 8.06 3k8xB1 THR 1840 HA 0.07 0.14 0.67 -0.75 4.39 4.51 3k8xB1 THR 1840 HB -0.07 -0.00 0.07 -0.04 4.32 4.28 3k8xB1 THR 1840 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 3k8xB1 TYR 1841 H -0.18 0.21 0.19 -0.55 8.29 7.95 3k8xB1 TYR 1841 HA 0.10 0.17 0.70 -0.75 4.56 4.77 3k8xB1 TYR 1841 HB2 0.43 -0.02 0.00 -0.04 3.06 3.43 3k8xB1 TYR 1841 HB3 0.34 0.09 -0.19 -0.04 2.98 3.18 3k8xB1 TYR 1841 HD2 -0.00 0.10 -0.30 -0.04 7.15 6.91 3k8xB1 TYR 1841 HE2 -0.11 0.05 -0.06 -0.04 6.85 6.69 3k8xB1 ASP 1842 H -1.37 0.23 0.12 -0.55 8.40 6.82 3k8xB1 ASP 1842 HA -0.61 0.14 0.83 -0.75 4.63 4.23 3k8xB1 ASP 1842 HB2 -1.16 0.09 0.07 -0.04 2.71 1.67 3k8xB1 ASP 1842 HB3 -2.52 -0.01 0.19 -0.04 2.70 0.31 3k8xB1 VAL 1843 H -0.38 0.23 0.12 -0.55 8.24 7.66 3k8xB1 VAL 1843 HA 0.14 0.06 0.32 -0.75 4.13 3.91 3k8xB1 VAL 1843 HB -0.12 0.04 -0.28 -0.04 2.12 1.72 3k8xB1 VAL 1843 HG13 -0.08 -0.02 0.08 -0.04 0.97 0.91 3k8xB1 VAL 1843 HG23 -0.22 -0.03 -0.14 -0.04 0.95 0.52 3k8xB1 ARG 1844 H -0.31 0.06 -0.44 -0.55 8.46 7.22 3k8xB1 ARG 1844 HA -0.23 0.10 0.32 -0.75 4.34 3.77 3k8xB1 ARG 1844 HB2 -0.22 -0.02 0.01 -0.04 1.90 1.64 3k8xB1 ARG 1844 HB3 -0.03 0.08 0.02 -0.04 1.80 1.83 3k8xB1 ARG 1844 HG2 -0.01 0.08 -0.06 -0.04 1.67 1.65 3k8xB1 ARG 1844 HG3 -0.15 -0.11 -0.04 -0.04 1.67 1.33 3k8xB1 ARG 1844 HD2 -0.11 -0.05 -0.01 -0.04 3.22 3.01 3k8xB1 ARG 1844 HD3 0.06 0.05 -0.02 -0.04 3.22 3.26 3k8xB1 TRP 1845 H -0.38 0.45 -0.26 -0.55 7.97 7.23 3k8xB1 TRP 1845 HA -0.27 0.21 0.19 -0.75 4.62 4.00 3k8xB1 TRP 1845 HB2 -1.01 0.03 0.01 -0.04 3.23 2.22 3k8xB1 TRP 1845 HB3 -1.37 -0.03 -0.12 -0.04 3.23 1.66 3k8xB1 TRP 1845 HD1 -0.17 0.14 -0.11 -0.04 7.22 7.04 3k8xB1 TRP 1845 HE1 -0.08 0.03 0.01 -0.04 10.20 10.13 3k8xB1 TRP 1845 HE3 -0.19 0.05 0.01 -0.04 7.59 7.42 3k8xB1 TRP 1845 HZ2 -0.04 0.03 0.01 -0.04 7.44 7.41 3k8xB1 TRP 1845 HZ3 0.12 0.15 0.09 -0.04 7.13 7.46 3k8xB1 TRP 1845 HH2 0.01 0.05 0.00 -0.04 7.19 7.21 3k8xB1 MET 1846 H 0.11 0.17 -0.18 -0.55 8.47 8.03 3k8xB1 MET 1846 HA 0.60 0.10 0.44 -0.75 4.52 4.91 3k8xB1 MET 1846 HB2 0.19 0.11 0.07 -0.04 2.15 2.48 3k8xB1 MET 1846 HB3 0.42 -0.01 0.05 -0.04 2.03 2.45 3k8xB1 MET 1846 HG2 0.30 0.03 -0.07 -0.04 2.63 2.85 3k8xB1 MET 1846 HG3 0.29 -0.07 -0.02 -0.04 2.56 2.72 3k8xB1 MET 1846 HE3 -0.93 0.00 0.02 -0.04 2.10 1.15 3k8xB1 ILE 1847 H 0.06 0.34 -0.35 -0.55 8.25 7.75 3k8xB1 ILE 1847 HA 0.30 0.05 0.46 -0.75 4.18 4.23 3k8xB1 ILE 1847 HB -0.31 0.02 0.11 -0.04 1.89 1.68 3k8xB1 ILE 1847 HG12 0.09 0.04 -0.13 -0.04 1.49 1.44 3k8xB1 ILE 1847 HG13 0.05 -0.05 -0.12 -0.04 1.21 1.05 3k8xB1 ILE 1847 HG23 -0.45 0.01 -0.23 -0.04 0.93 0.22 3k8xB1 ILE 1847 HD13 -0.28 -0.03 -0.27 -0.04 0.88 0.26 3k8xB1 GLU 1848 H 0.06 0.67 0.14 -0.55 8.60 8.93 3k8xB1 GLU 1848 HA 0.23 0.26 0.73 -0.75 4.29 4.75 3k8xB1 GLU 1848 HB2 0.24 -0.12 0.14 -0.04 2.09 2.32 3k8xB1 GLU 1848 HB3 0.20 -0.03 -0.03 -0.04 1.99 2.09 3k8xB1 GLU 1848 HG2 0.02 0.04 0.09 -0.04 2.34 2.45 3k8xB1 GLU 1848 HG3 0.17 0.21 -0.11 -0.04 2.34 2.57 3k8xB1 GLY 1849 H 0.11 0.29 -0.04 -0.55 8.43 8.25 3k8xB1 GLY 1849 HA2 -0.11 0.07 0.30 -0.51 4.01 3.76 3k8xB1 GLY 1849 HA3 -0.24 0.08 0.80 -0.51 4.01 4.14 3k8xB1 ARG 1850 H -0.65 0.49 0.31 -0.55 8.46 8.06 3k8xB1 ARG 1850 HA -0.19 0.17 0.81 -0.75 4.34 4.38 3k8xB1 ARG 1850 HB2 -0.86 0.04 0.09 -0.04 1.90 1.13 3k8xB1 ARG 1850 HB3 -0.99 -0.05 -0.10 -0.04 1.80 0.63 3k8xB1 ARG 1850 HG2 -0.42 -0.04 0.06 -0.04 1.67 1.23 3k8xB1 ARG 1850 HG3 -0.48 0.04 -0.35 -0.04 1.67 0.85 3k8xB1 ARG 1850 HD2 -1.20 -0.05 -0.06 -0.04 3.22 1.87 3k8xB1 ARG 1850 HD3 -0.32 -0.02 -0.06 -0.04 3.22 2.78 3k8xB1 GLU 1851 H -0.04 0.16 0.13 -0.55 8.60 8.30 3k8xB1 GLU 1851 HA 0.13 0.06 0.67 -0.75 4.29 4.39 3k8xB1 GLU 1851 HB2 0.14 0.02 0.10 -0.04 2.09 2.31 3k8xB1 GLU 1851 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 3k8xB1 GLU 1851 HG2 0.05 -0.00 -0.03 -0.04 2.34 2.31 3k8xB1 GLU 1851 HG3 0.04 0.06 -0.10 -0.04 2.34 2.31 3k8xB1 THR 1852 H -0.04 0.41 0.12 -0.55 8.28 8.22 3k8xB1 THR 1852 HA -0.10 0.14 0.69 -0.75 4.39 4.37 3k8xB1 THR 1852 HB -0.07 0.12 0.04 -0.04 4.32 4.37 3k8xB1 THR 1852 HG23 -0.09 -0.05 0.11 -0.04 1.22 1.16 3k8xB1 GLU 1853 H -0.05 0.15 0.13 -0.55 8.60 8.29 3k8xB1 GLU 1853 HA -0.01 0.10 0.44 -0.75 4.29 4.06 3k8xB1 GLU 1853 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 3k8xB1 GLU 1853 HB3 -0.01 0.05 0.07 -0.04 1.99 2.05 3k8xB1 GLU 1853 HG2 -0.03 -0.05 0.12 -0.04 2.34 2.34 3k8xB1 GLU 1853 HG3 -0.02 0.02 0.08 -0.04 2.34 2.37 3k8xB1 SER 1854 H -0.02 0.04 -0.11 -0.55 8.46 7.81 3k8xB1 SER 1854 HA -0.00 0.09 0.39 -0.75 4.49 4.21 3k8xB1 SER 1854 HB2 -0.01 0.06 -0.13 -0.04 3.95 3.84 3k8xB1 SER 1854 HB3 -0.01 0.01 0.08 -0.04 3.93 3.98 3k8xB1 GLY 1855 H -0.00 0.28 -0.67 -0.55 8.43 7.49 3k8xB1 GLY 1855 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 3k8xB1 GLY 1855 HA3 0.04 0.19 0.75 -0.51 4.01 4.49 3k8xB1 PHE 1856 H 0.16 0.15 0.14 -0.55 8.34 8.24 3k8xB1 PHE 1856 HA -0.11 0.12 0.73 -0.75 4.62 4.61 3k8xB1 PHE 1856 HB2 -0.13 -0.03 0.09 -0.04 3.15 3.04 3k8xB1 PHE 1856 HB3 -0.22 -0.00 0.09 -0.04 3.06 2.89 3k8xB1 PHE 1856 HD2 -0.77 -0.08 -0.23 -0.04 7.28 6.16 3k8xB1 PHE 1856 HE2 -0.31 -0.04 -0.17 -0.04 7.38 6.83 3k8xB1 PHE 1856 HZ -0.08 0.30 0.04 -0.04 7.32 7.54 3k8xB1 GLU 1857 H -0.59 0.77 0.37 -0.55 8.60 8.60 3k8xB1 GLU 1857 HA -0.07 0.14 0.89 -0.75 4.29 4.49 3k8xB1 GLU 1857 HB2 -0.24 0.03 0.22 -0.04 2.09 2.06 3k8xB1 GLU 1857 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 3k8xB1 GLU 1857 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 3k8xB1 GLU 1857 HG3 -0.06 0.05 -0.14 -0.04 2.34 2.15 3k8xB1 TYR 1858 H 0.23 0.19 0.14 -0.55 8.29 8.30 3k8xB1 TYR 1858 HA 0.03 0.09 0.54 -0.75 4.56 4.47 3k8xB1 TYR 1858 HB2 0.02 -0.06 0.17 -0.04 3.06 3.15 3k8xB1 TYR 1858 HB3 0.06 0.26 0.01 -0.04 2.98 3.26 3k8xB1 TYR 1858 HD2 0.14 0.03 0.04 -0.04 7.15 7.32 3k8xB1 TYR 1858 HE2 0.10 -0.02 0.02 -0.04 6.85 6.91 3k8xB1 GLY 1859 H 0.18 0.21 -0.11 -0.55 8.43 8.16 3k8xB1 GLY 1859 HA2 0.19 0.10 0.64 -0.51 4.01 4.43 3k8xB1 GLY 1859 HA3 0.15 -0.02 -0.02 -0.51 4.01 3.61 3k8xB1 LEU 1860 H 0.05 0.69 0.24 -0.55 8.37 8.80 3k8xB1 LEU 1860 HA -0.37 -0.06 0.43 -0.75 4.35 3.58 3k8xB1 LEU 1860 HB2 -0.23 -0.02 0.16 -0.04 1.64 1.52 3k8xB1 LEU 1860 HB3 -0.56 0.05 0.18 -0.04 1.64 1.27 3k8xB1 LEU 1860 HG -1.17 0.05 -0.17 -0.04 1.64 0.31 3k8xB1 LEU 1860 HD13 -0.29 -0.02 -0.08 -0.04 0.93 0.50 3k8xB1 LEU 1860 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.75 3k8xB1 PHE 1861 H 0.09 0.54 0.04 -0.55 8.34 8.47 3k8xB1 PHE 1861 HA 0.09 0.10 0.63 -0.75 4.62 4.69 3k8xB1 PHE 1861 HB2 0.10 0.05 0.01 -0.04 3.15 3.27 3k8xB1 PHE 1861 HB3 0.12 0.09 0.11 -0.04 3.06 3.33 3k8xB1 PHE 1861 HD2 0.06 0.05 -0.13 -0.04 7.28 7.21 3k8xB1 PHE 1861 HE2 0.04 -0.02 -0.16 -0.04 7.38 7.20 3k8xB1 PHE 1861 HZ 0.02 -0.01 -0.14 -0.04 7.32 7.14 3k8xB1 ASP 1862 H 0.29 0.60 0.30 -0.55 8.40 9.04 3k8xB1 ASP 1862 HA 0.18 0.01 0.35 -0.75 4.63 4.42 3k8xB1 ASP 1862 HB2 0.17 -0.03 0.07 -0.04 2.71 2.88 3k8xB1 ASP 1862 HB3 0.13 0.04 0.04 -0.04 2.70 2.87 3k8xB1 LYS 1863 H 0.24 0.06 0.19 -0.55 8.42 8.36 3k8xB1 LYS 1863 HA 0.20 0.16 0.60 -0.75 4.32 4.52 3k8xB1 LYS 1863 HB2 0.10 0.01 0.14 -0.04 1.87 2.08 3k8xB1 LYS 1863 HB3 0.09 -0.06 0.15 -0.04 1.79 1.94 3k8xB1 LYS 1863 HG2 -0.18 0.02 -0.26 -0.04 1.46 1.00 3k8xB1 LYS 1863 HG3 -0.41 0.01 -0.00 -0.04 1.46 1.02 3k8xB1 LYS 1863 HD2 -1.01 -0.01 -0.02 -0.04 1.69 0.61 3k8xB1 LYS 1863 HD3 -0.30 -0.01 -0.03 -0.04 1.68 1.30 3k8xB1 LYS 1863 HE2 -0.62 0.03 -0.05 -0.04 2.99 2.31 3k8xB1 LYS 1863 HE3 -2.23 -0.03 -0.06 -0.04 2.99 0.64 3k8xB1 GLY 1864 H 0.13 0.17 0.23 -0.55 8.43 8.42 3k8xB1 GLY 1864 HA2 0.09 -0.02 0.35 -0.51 4.01 3.92 3k8xB1 GLY 1864 HA3 0.05 0.11 0.51 -0.51 4.01 4.17 3k8xB1 SER 1865 H 0.19 0.39 -0.26 -0.55 8.46 8.23 3k8xB1 SER 1865 HA 0.18 0.22 0.42 -0.75 4.49 4.55 3k8xB1 SER 1865 HB2 0.21 0.04 -0.00 -0.04 3.95 4.15 3k8xB1 SER 1865 HB3 0.16 -0.00 -0.11 -0.04 3.93 3.93 3k8xB1 PHE 1866 H 0.31 -0.04 -0.16 -0.55 8.34 7.90 3k8xB1 PHE 1866 HA 0.03 0.39 0.73 -0.75 4.62 5.02 3k8xB1 PHE 1866 HB2 0.10 -0.03 -0.03 -0.04 3.15 3.14 3k8xB1 PHE 1866 HB3 0.09 -0.08 0.05 -0.04 3.06 3.08 3k8xB1 PHE 1866 HD2 -0.03 0.06 -0.17 -0.04 7.28 7.09 3k8xB1 PHE 1866 HE2 -0.05 -0.02 -0.21 -0.04 7.38 7.06 3k8xB1 PHE 1866 HZ -0.04 -0.02 -0.39 -0.04 7.32 6.83 3k8xB1 PHE 1867 H -0.35 0.79 0.27 -0.55 8.34 8.49 3k8xB1 PHE 1867 HA -0.30 0.04 0.75 -0.75 4.62 4.36 3k8xB1 PHE 1867 HB2 -0.05 0.10 -0.11 -0.04 3.15 3.04 3k8xB1 PHE 1867 HB3 -0.56 -0.04 0.23 -0.04 3.06 2.65 3k8xB1 PHE 1867 HD2 -0.40 -0.02 -0.02 -0.04 7.28 6.80 3k8xB1 PHE 1867 HE2 -0.57 -0.05 -0.04 -0.04 7.38 6.68 3k8xB1 PHE 1867 HZ 0.14 -0.05 -0.01 -0.04 7.32 7.35 3k8xB1 GLU 1868 H -0.69 0.09 0.06 -0.55 8.60 7.51 3k8xB1 GLU 1868 HA -0.71 0.19 0.71 -0.75 4.29 3.73 3k8xB1 GLU 1868 HB2 -0.37 -0.08 0.04 -0.04 2.09 1.64 3k8xB1 GLU 1868 HB3 -0.26 -0.08 0.06 -0.04 1.99 1.67 3k8xB1 GLU 1868 HG2 -0.12 0.16 0.03 -0.04 2.34 2.37 3k8xB1 GLU 1868 HG3 0.03 0.04 0.05 -0.04 2.34 2.42 3k8xB1 THR 1869 H -0.22 0.74 0.43 -0.55 8.28 8.67 3k8xB1 THR 1869 HA -0.25 0.10 0.82 -0.75 4.39 4.32 3k8xB1 THR 1869 HB -0.01 -0.08 0.10 -0.04 4.32 4.29 3k8xB1 THR 1869 HG23 -1.10 0.02 -0.22 -0.04 1.22 -0.12 3k8xB1 LEU 1870 H 0.07 0.42 0.37 -0.55 8.37 8.68 3k8xB1 LEU 1870 HA 0.00 0.07 0.49 -0.75 4.35 4.15 3k8xB1 LEU 1870 HB2 -0.01 0.18 -0.12 -0.04 1.64 1.65 3k8xB1 LEU 1870 HB3 0.10 -0.02 0.26 -0.04 1.64 1.94 3k8xB1 LEU 1870 HG -0.39 -0.06 -0.04 -0.04 1.64 1.11 3k8xB1 LEU 1870 HD13 0.02 0.00 -0.06 -0.04 0.93 0.86 3k8xB1 LEU 1870 HD23 -0.29 0.01 0.00 -0.04 0.89 0.57 3k8xB1 SER 1871 H 0.05 0.18 -0.14 -0.55 8.46 8.01 3k8xB1 SER 1871 HA -0.06 0.18 0.36 -0.75 4.49 4.22 3k8xB1 SER 1871 HB2 0.05 -0.06 0.04 -0.04 3.95 3.94 3k8xB1 SER 1871 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.86 3k8xB1 GLY 1872 H -0.49 0.14 -0.44 -0.55 8.43 7.09 3k8xB1 GLY 1872 HA2 -0.66 0.02 0.38 -0.51 4.01 3.24 3k8xB1 GLY 1872 HA3 -1.73 0.02 0.11 -0.51 4.01 1.90 3k8xB1 TRP 1873 H -0.07 0.48 -0.29 -0.55 7.97 7.54 3k8xB1 TRP 1873 HA -0.16 0.16 0.67 -0.75 4.62 4.53 3k8xB1 TRP 1873 HB2 -0.20 -0.02 -0.45 -0.04 3.23 2.52 3k8xB1 TRP 1873 HB3 -0.20 0.06 -0.05 -0.04 3.23 3.00 3k8xB1 TRP 1873 HD1 -0.09 0.15 0.06 -0.04 7.22 7.30 3k8xB1 TRP 1873 HE1 -0.06 -0.13 -0.00 -0.04 10.20 9.97 3k8xB1 TRP 1873 HE3 -0.22 0.03 -0.03 -0.04 7.59 7.32 3k8xB1 TRP 1873 HZ2 -0.14 -0.11 0.01 -0.04 7.44 7.17 3k8xB1 TRP 1873 HZ3 -0.33 0.05 -0.05 -0.04 7.13 6.76 3k8xB1 TRP 1873 HH2 -0.99 -0.05 -0.21 -0.04 7.19 5.90 3k8xB1 ALA 1874 H -0.17 0.15 0.13 -0.55 8.40 7.96 3k8xB1 ALA 1874 HA -0.31 -0.12 0.34 -0.75 4.34 3.50 3k8xB1 ALA 1874 HB3 -1.10 0.03 -0.19 -0.04 1.41 0.11 3k8xB1 LYS 1875 H -0.13 0.04 -0.03 -0.55 8.42 7.74 3k8xB1 LYS 1875 HA -0.12 0.39 0.18 -0.75 4.32 4.01 3k8xB1 LYS 1875 HB2 -0.09 -0.11 -0.01 -0.04 1.87 1.63 3k8xB1 LYS 1875 HB3 -0.09 0.00 0.07 -0.04 1.79 1.73 3k8xB1 LYS 1875 HG2 -0.09 0.23 -0.23 -0.04 1.46 1.32 3k8xB1 LYS 1875 HG3 -0.09 -0.13 -0.30 -0.04 1.46 0.89 3k8xB1 LYS 1875 HD2 -0.06 -0.09 -0.05 -0.04 1.69 1.45 3k8xB1 LYS 1875 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.51 3k8xB1 LYS 1875 HE2 -0.06 0.16 0.03 -0.04 2.99 3.08 3k8xB1 LYS 1875 HE3 -0.10 0.10 -0.24 -0.04 2.99 2.71 3k8xB1 GLY 1876 H -0.09 -0.07 -0.36 -0.55 8.43 7.36 3k8xB1 GLY 1876 HA2 -0.08 0.09 0.55 -0.51 4.01 4.05 3k8xB1 GLY 1876 HA3 -0.00 -0.04 0.30 -0.51 4.01 3.75 3k8xB1 VAL 1877 H -0.07 0.49 -0.10 -0.55 8.24 8.01 3k8xB1 VAL 1877 HA -0.02 0.13 1.10 -0.75 4.13 4.58 3k8xB1 VAL 1877 HB 0.26 -0.12 -0.06 -0.04 2.12 2.15 3k8xB1 VAL 1877 HG13 0.00 0.03 0.01 -0.04 0.97 0.97 3k8xB1 VAL 1877 HG23 0.25 0.04 -0.04 -0.04 0.95 1.16 3k8xB1 VAL 1878 H 0.00 0.73 0.32 -0.55 8.24 8.75 3k8xB1 VAL 1878 HA 0.01 0.23 0.90 -0.75 4.13 4.52 3k8xB1 VAL 1878 HB -0.03 -0.13 -0.05 -0.04 2.12 1.87 3k8xB1 VAL 1878 HG13 0.11 -0.00 -0.20 -0.04 0.97 0.84 3k8xB1 VAL 1878 HG23 -0.10 -0.03 -0.27 -0.04 0.95 0.52 3k8xB1 VAL 1879 H 0.09 0.29 0.20 -0.55 8.24 8.26 3k8xB1 VAL 1879 HA 0.22 0.31 0.99 -0.75 4.13 4.90 3k8xB1 VAL 1879 HB 0.04 0.12 0.11 -0.04 2.12 2.35 3k8xB1 VAL 1879 HG13 0.09 -0.02 -0.13 -0.04 0.97 0.87 3k8xB1 VAL 1879 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.79 3k8xB1 GLY 1880 H 0.28 0.58 0.40 -0.55 8.43 9.15 3k8xB1 GLY 1880 HA2 -0.13 0.05 0.36 -0.51 4.01 3.79 3k8xB1 GLY 1880 HA3 -0.37 -0.01 0.54 -0.51 4.01 3.66 3k8xB1 ARG 1881 H -0.35 0.49 0.35 -0.55 8.46 8.40 3k8xB1 ARG 1881 HA -0.34 0.29 1.12 -0.75 4.34 4.66 3k8xB1 ARG 1881 HB2 -1.55 -0.04 0.14 -0.04 1.90 0.41 3k8xB1 ARG 1881 HB3 -0.94 0.14 0.19 -0.04 1.80 1.16 3k8xB1 ARG 1881 HG2 -0.37 -0.08 0.07 -0.04 1.67 1.24 3k8xB1 ARG 1881 HG3 -0.44 0.09 0.04 -0.04 1.67 1.32 3k8xB1 ARG 1881 HD2 -0.08 0.12 -0.05 -0.04 3.22 3.17 3k8xB1 ARG 1881 HD3 -0.08 -0.05 -0.26 -0.04 3.22 2.79 3k8xB1 ALA 1882 H -0.23 0.63 0.32 -0.55 8.40 8.58 3k8xB1 ALA 1882 HA 0.13 0.43 0.28 -0.75 4.34 4.42 3k8xB1 ALA 1882 HB3 -0.18 -0.05 -0.11 -0.04 1.41 1.03 3k8xB1 ARG 1883 H 0.18 0.11 0.09 -0.55 8.46 8.29 3k8xB1 ARG 1883 HA 0.13 0.51 0.56 -0.75 4.34 4.78 3k8xB1 ARG 1883 HB2 0.14 -0.09 -0.02 -0.04 1.90 1.89 3k8xB1 ARG 1883 HB3 0.11 -0.20 -0.23 -0.04 1.80 1.44 3k8xB1 ARG 1883 HG2 0.11 0.15 -0.29 -0.04 1.67 1.61 3k8xB1 ARG 1883 HG3 0.22 -0.02 -0.42 -0.04 1.67 1.41 3k8xB1 ARG 1883 HD2 -0.02 -0.10 -0.08 -0.04 3.22 2.98 3k8xB1 ARG 1883 HD3 -0.03 0.07 -0.06 -0.04 3.22 3.16 3k8xB1 LEU 1884 H 0.17 0.74 0.08 -0.55 8.37 8.82 3k8xB1 LEU 1884 HA 0.29 0.09 0.89 -0.75 4.35 4.87 3k8xB1 LEU 1884 HB2 0.43 0.02 -0.12 -0.04 1.64 1.93 3k8xB1 LEU 1884 HB3 0.21 0.10 0.14 -0.04 1.64 2.04 3k8xB1 LEU 1884 HG 0.30 -0.04 -0.12 -0.04 1.64 1.74 3k8xB1 LEU 1884 HD13 0.06 -0.01 0.01 -0.04 0.93 0.94 3k8xB1 LEU 1884 HD23 0.18 -0.02 -0.25 -0.04 0.89 0.76 3k8xB1 GLY 1885 H 0.11 0.22 0.03 -0.55 8.43 8.24 3k8xB1 GLY 1885 HA2 -0.05 0.03 0.29 -0.51 4.01 3.77 3k8xB1 GLY 1885 HA3 -0.14 0.07 0.54 -0.51 4.01 3.97 3k8xB1 GLY 1886 H 0.12 0.00 -0.45 -0.55 8.43 7.55 3k8xB1 GLY 1886 HA2 0.05 0.28 0.11 -0.51 4.01 3.94 3k8xB1 GLY 1886 HA3 0.06 0.10 0.38 -0.51 4.01 4.04 3k8xB1 ILE 1887 H 0.13 0.29 -0.46 -0.55 8.25 7.66 3k8xB1 ILE 1887 HA 0.01 0.23 0.61 -0.75 4.18 4.27 3k8xB1 ILE 1887 HB 0.05 -0.09 0.15 -0.04 1.89 1.96 3k8xB1 ILE 1887 HG12 -0.07 0.04 -0.03 -0.04 1.49 1.38 3k8xB1 ILE 1887 HG13 0.06 -0.05 -0.09 -0.04 1.21 1.09 3k8xB1 ILE 1887 HG23 -0.02 0.06 -0.16 -0.04 0.93 0.77 3k8xB1 ILE 1887 HD13 -0.37 -0.02 0.03 -0.04 0.88 0.48 3k8xB1 PRO 1888 HA 0.13 0.22 0.66 -0.51 4.44 4.94 3k8xB1 PRO 1888 HB2 0.16 0.11 0.12 -0.04 2.28 2.62 3k8xB1 PRO 1888 HB3 0.14 -0.00 0.16 -0.04 2.02 2.28 3k8xB1 PRO 1888 HG2 0.04 -0.01 0.07 -0.04 2.03 2.08 3k8xB1 PRO 1888 HG3 0.01 0.22 0.01 -0.04 2.03 2.22 3k8xB1 PRO 1888 HD2 0.00 -0.03 0.03 -0.04 3.68 3.65 3k8xB1 PRO 1888 HD3 -0.01 0.33 0.05 -0.04 3.65 3.98 3k8xB1 LEU 1889 H -0.04 0.47 0.40 -0.55 8.37 8.65 3k8xB1 LEU 1889 HA -0.07 0.22 0.51 -0.75 4.35 4.26 3k8xB1 LEU 1889 HB2 -0.08 0.05 -0.15 -0.04 1.64 1.41 3k8xB1 LEU 1889 HB3 -0.02 0.08 -0.27 -0.04 1.64 1.39 3k8xB1 LEU 1889 HG -0.27 -0.02 -0.47 -0.04 1.64 0.84 3k8xB1 LEU 1889 HD13 0.05 -0.04 -0.23 -0.04 0.93 0.67 3k8xB1 LEU 1889 HD23 -0.10 0.02 -0.34 -0.04 0.89 0.42 3k8xB1 GLY 1890 H -0.36 0.78 0.35 -0.55 8.43 8.64 3k8xB1 GLY 1890 HA2 -0.77 0.20 1.04 -0.51 4.01 3.98 3k8xB1 GLY 1890 HA3 -2.21 0.04 0.38 -0.51 4.01 1.70 3k8xB1 VAL 1891 H -0.15 0.68 0.38 -0.55 8.24 8.60 3k8xB1 VAL 1891 HA -0.05 0.29 1.11 -0.75 4.13 4.72 3k8xB1 VAL 1891 HB 0.05 -0.05 -0.08 -0.04 2.12 2.00 3k8xB1 VAL 1891 HG13 0.01 -0.04 -0.26 -0.04 0.97 0.65 3k8xB1 VAL 1891 HG23 -0.62 0.01 -0.35 -0.04 0.95 -0.05 3k8xB1 ILE 1892 H 0.15 0.67 0.42 -0.55 8.25 8.94 3k8xB1 ILE 1892 HA 0.20 0.36 1.16 -0.75 4.18 5.15 3k8xB1 ILE 1892 HB 0.29 -0.08 0.14 -0.04 1.89 2.20 3k8xB1 ILE 1892 HG12 0.34 0.06 -0.07 -0.04 1.49 1.78 3k8xB1 ILE 1892 HG13 0.47 -0.00 -0.35 -0.04 1.21 1.28 3k8xB1 ILE 1892 HG23 0.34 -0.02 -0.09 -0.04 0.93 1.12 3k8xB1 ILE 1892 HD13 0.26 -0.01 -0.07 -0.04 0.88 1.01 3k8xB1 GLY 1893 H 0.06 0.75 0.36 -0.55 8.43 9.05 3k8xB1 GLY 1893 HA2 -0.13 0.21 0.88 -0.51 4.01 4.45 3k8xB1 GLY 1893 HA3 -0.08 -0.04 0.27 -0.51 4.01 3.65 3k8xB1 VAL 1894 H -0.35 0.22 0.20 -0.55 8.24 7.76 3k8xB1 VAL 1894 HA -0.41 0.24 1.03 -0.75 4.13 4.25 3k8xB1 VAL 1894 HB -0.65 -0.01 0.16 -0.04 2.12 1.57 3k8xB1 VAL 1894 HG13 -0.77 0.06 -0.07 -0.04 0.97 0.15 3k8xB1 VAL 1894 HG23 -1.82 -0.00 -0.13 -0.04 0.95 -1.04 3k8xB1 GLU 1895 H -0.23 0.71 0.23 -0.55 8.60 8.76 3k8xB1 GLU 1895 HA -0.28 -0.15 0.70 -0.75 4.29 3.80 3k8xB1 GLU 1895 HB2 -0.16 0.07 0.03 -0.04 2.09 1.99 3k8xB1 GLU 1895 HB3 -0.16 0.06 0.29 -0.04 1.99 2.13 3k8xB1 GLU 1895 HG2 -0.14 0.10 -0.05 -0.04 2.34 2.21 3k8xB1 GLU 1895 HG3 -0.18 0.09 -0.12 -0.04 2.34 2.09 3k8xB1 THR 1896 H -0.42 0.08 0.30 -0.55 8.28 7.70 3k8xB1 THR 1896 HA -0.27 0.07 0.53 -0.75 4.39 3.97 3k8xB1 THR 1896 HB -0.31 0.01 0.11 -0.04 4.32 4.09 3k8xB1 THR 1896 HG23 -0.42 0.04 0.06 -0.04 1.22 0.86 3k8xB1 ARG 1897 H -0.27 0.01 -0.02 -0.55 8.46 7.63 3k8xB1 ARG 1897 HA -0.14 0.09 0.69 -0.75 4.34 4.22 3k8xB1 ARG 1897 HB2 -0.17 0.02 0.00 -0.04 1.90 1.71 3k8xB1 ARG 1897 HB3 -0.12 0.04 0.05 -0.04 1.80 1.73 3k8xB1 ARG 1897 HG2 -0.17 -0.01 0.00 -0.04 1.67 1.46 3k8xB1 ARG 1897 HG3 -0.29 -0.02 0.08 -0.04 1.67 1.39 3k8xB1 ARG 1897 HD2 -0.15 0.03 -0.04 -0.04 3.22 3.02 3k8xB1 ARG 1897 HD3 -0.23 -0.02 -0.16 -0.04 3.22 2.76 3k8xB1 THR 1898 H -0.08 0.07 0.17 -0.55 8.28 7.88 3k8xB1 THR 1898 HA -0.06 0.16 0.49 -0.75 4.39 4.23 3k8xB1 THR 1898 HB -0.05 -0.02 0.08 -0.04 4.32 4.29 3k8xB1 THR 1898 HG23 -0.04 0.00 -0.28 -0.04 1.22 0.87 3k8xB1 VAL 1899 H -0.06 0.73 0.32 -0.55 8.24 8.67 3k8xB1 VAL 1899 HA -0.06 0.15 0.85 -0.75 4.13 4.31 3k8xB1 VAL 1899 HB -0.08 -0.05 0.12 -0.04 2.12 2.07 3k8xB1 VAL 1899 HG13 -0.07 -0.04 -0.16 -0.04 0.97 0.67 3k8xB1 VAL 1899 HG23 -0.09 0.02 -0.23 -0.04 0.95 0.61 3k8xB1 GLU 1900 H -0.04 0.23 0.10 -0.55 8.60 8.34 3k8xB1 GLU 1900 HA -0.04 0.20 0.89 -0.75 4.29 4.58 3k8xB1 GLU 1900 HB2 -0.02 0.01 0.16 -0.04 2.09 2.19 3k8xB1 GLU 1900 HB3 -0.02 -0.00 -0.02 -0.04 1.99 1.91 3k8xB1 GLU 1900 HG2 -0.03 -0.04 -0.31 -0.04 2.34 1.91 3k8xB1 GLU 1900 HG3 -0.02 0.03 -0.03 -0.04 2.34 2.27 3k8xB1 ASN 1901 H -0.04 0.85 0.23 -0.55 8.53 9.03 3k8xB1 ASN 1901 HA -0.02 0.14 0.63 -0.75 4.76 4.75 3k8xB1 ASN 1901 HB2 -0.05 -0.05 -0.00 -0.04 2.88 2.74 3k8xB1 ASN 1901 HB3 -0.03 -0.06 0.25 -0.04 2.79 2.91 3k8xB1 ASN 1901 HD21 0.04 0.06 0.00 -0.04 7.03 7.09 3k8xB1 ASN 1901 HD22 -0.02 -0.07 0.01 -0.04 7.74 7.61 3k8xB1 LEU 1902 H 0.00 0.25 0.17 -0.55 8.37 8.24 3k8xB1 LEU 1902 HA 0.00 0.13 0.70 -0.75 4.35 4.43 3k8xB1 LEU 1902 HB2 0.00 -0.02 0.02 -0.04 1.64 1.60 3k8xB1 LEU 1902 HB3 0.01 0.01 0.18 -0.04 1.64 1.80 3k8xB1 LEU 1902 HG 0.01 -0.00 -0.22 -0.04 1.64 1.39 3k8xB1 LEU 1902 HD13 0.01 0.04 -0.20 -0.04 0.93 0.73 3k8xB1 LEU 1902 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3k8xB1 ILE 1903 H 0.01 0.69 0.41 -0.55 8.25 8.81 3k8xB1 ILE 1903 HA 0.03 0.16 0.79 -0.75 4.18 4.40 3k8xB1 ILE 1903 HB 0.02 -0.11 0.25 -0.04 1.89 2.01 3k8xB1 ILE 1903 HG12 0.02 0.08 0.05 -0.04 1.49 1.60 3k8xB1 ILE 1903 HG13 0.03 -0.06 0.02 -0.04 1.21 1.15 3k8xB1 ILE 1903 HG23 0.03 0.06 -0.03 -0.04 0.93 0.95 3k8xB1 ILE 1903 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 3k8xB1 PRO 1904 HA 0.02 -0.01 0.38 -0.51 4.44 4.33 3k8xB1 PRO 1904 HB2 0.03 0.10 0.04 -0.04 2.28 2.41 3k8xB1 PRO 1904 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 3k8xB1 PRO 1904 HG2 0.03 0.03 -0.08 -0.04 2.03 1.97 3k8xB1 PRO 1904 HG3 0.03 0.06 0.05 -0.04 2.03 2.12 3k8xB1 PRO 1904 HD2 0.03 0.06 0.21 -0.04 3.68 3.93 3k8xB1 PRO 1904 HD3 0.03 0.25 0.27 -0.04 3.65 4.15 3k8xB1 ALA 1905 H 0.02 0.06 0.12 -0.55 8.40 8.05 3k8xB1 ALA 1905 HA 0.02 0.10 0.35 -0.75 4.34 4.06 3k8xB1 ALA 1905 HB3 0.02 -0.00 -0.09 -0.04 1.41 1.30 3k8xB1 ASP 1906 H 0.03 0.12 0.04 -0.55 8.40 8.05 3k8xB1 ASP 1906 HA 0.07 0.16 0.62 -0.75 4.63 4.72 3k8xB1 ASP 1906 HB2 0.04 0.07 0.08 -0.04 2.71 2.87 3k8xB1 ASP 1906 HB3 0.03 -0.00 0.16 -0.04 2.70 2.85 3k8xB1 PRO 1907 HA -0.02 0.17 0.29 -0.51 4.44 4.37 3k8xB1 PRO 1907 HB2 -0.19 0.03 -0.09 -0.04 2.28 1.99 3k8xB1 PRO 1907 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 3k8xB1 PRO 1907 HG2 0.26 -0.03 0.04 -0.04 2.03 2.26 3k8xB1 PRO 1907 HG3 0.09 0.08 0.07 -0.04 2.03 2.24 3k8xB1 PRO 1907 HD2 0.22 0.02 0.14 -0.04 3.68 4.02 3k8xB1 PRO 1907 HD3 0.11 0.28 0.33 -0.04 3.65 4.34 3k8xB1 ALA 1908 H -0.01 0.07 -0.35 -0.55 8.40 7.56 3k8xB1 ALA 1908 HA -0.14 0.12 0.55 -0.75 4.34 4.11 3k8xB1 ALA 1908 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 3k8xB1 ASN 1909 H -0.01 0.40 -0.45 -0.55 8.53 7.92 3k8xB1 ASN 1909 HA -0.01 0.19 0.81 -0.75 4.76 4.99 3k8xB1 ASN 1909 HB2 0.01 -0.02 -0.14 -0.04 2.88 2.69 3k8xB1 ASN 1909 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 3k8xB1 ASN 1909 HD21 0.01 0.04 -0.13 -0.04 7.03 6.90 3k8xB1 ASN 1909 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.60 3k8xB1 PRO 1910 HA -0.01 0.17 0.47 -0.51 4.44 4.56 3k8xB1 PRO 1910 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 3k8xB1 PRO 1910 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 3k8xB1 PRO 1910 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 3k8xB1 PRO 1910 HG3 -0.02 0.09 0.01 -0.04 2.03 2.07 3k8xB1 PRO 1910 HD2 -0.01 -0.01 0.17 -0.04 3.68 3.80 3k8xB1 PRO 1910 HD3 -0.01 0.27 0.17 -0.04 3.65 4.03 3k8xB1 ASN 1911 H -0.00 0.12 -0.11 -0.55 8.53 7.99 3k8xB1 ASN 1911 HA 0.00 0.17 0.66 -0.75 4.76 4.83 3k8xB1 ASN 1911 HB2 0.00 -0.02 0.09 -0.04 2.88 2.91 3k8xB1 ASN 1911 HB3 0.00 0.00 0.20 -0.04 2.79 2.95 3k8xB1 ASN 1911 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 3k8xB1 ASN 1911 HD22 -0.00 -0.08 -0.24 -0.04 7.74 7.38 3k8xB1 SER 1912 H 0.00 0.40 -0.81 -0.55 8.46 7.51 3k8xB1 SER 1912 HA 0.01 0.10 0.82 -0.75 4.49 4.67 3k8xB1 SER 1912 HB2 0.01 -0.08 -0.02 -0.04 3.95 3.83 3k8xB1 SER 1912 HB3 0.01 0.49 0.15 -0.04 3.93 4.53 3k8xB1 ALA 1913 H 0.01 0.23 0.11 -0.55 8.40 8.20 3k8xB1 ALA 1913 HA 0.01 0.14 0.81 -0.75 4.34 4.54 3k8xB1 ALA 1913 HB3 0.01 0.02 -0.02 -0.04 1.41 1.37 3k8xB1 GLU 1914 H 0.01 0.08 0.10 -0.55 8.60 8.24 3k8xB1 GLU 1914 HA 0.02 0.20 0.31 -0.75 4.29 4.06 3k8xB1 GLU 1914 HB2 0.02 -0.07 0.10 -0.04 2.09 2.09 3k8xB1 GLU 1914 HB3 0.01 -0.07 0.16 -0.04 1.99 2.05 3k8xB1 GLU 1914 HG2 0.01 -0.05 -0.28 -0.04 2.34 1.98 3k8xB1 GLU 1914 HG3 0.01 0.10 -0.29 -0.04 2.34 2.12 3k8xB1 THR 1915 H 0.02 0.42 0.28 -0.55 8.28 8.45 3k8xB1 THR 1915 HA 0.01 0.16 1.00 -0.75 4.39 4.81 3k8xB1 THR 1915 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 3k8xB1 THR 1915 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 3k8xB1 LEU 1916 H 0.00 0.19 0.16 -0.55 8.37 8.17 3k8xB1 LEU 1916 HA -0.00 0.23 0.92 -0.75 4.35 4.74 3k8xB1 LEU 1916 HB2 -0.00 0.03 -0.07 -0.04 1.64 1.55 3k8xB1 LEU 1916 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.69 3k8xB1 LEU 1916 HG -0.01 -0.01 -0.46 -0.04 1.64 1.12 3k8xB1 LEU 1916 HD13 -0.01 0.00 -0.24 -0.04 0.93 0.64 3k8xB1 LEU 1916 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.75 3k8xB1 ILE 1917 H -0.01 0.70 0.25 -0.55 8.25 8.64 3k8xB1 ILE 1917 HA -0.02 0.14 1.01 -0.75 4.18 4.56 3k8xB1 ILE 1917 HB -0.03 0.05 0.16 -0.04 1.89 2.03 3k8xB1 ILE 1917 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 3k8xB1 ILE 1917 HG13 0.00 -0.00 -0.30 -0.04 1.21 0.87 3k8xB1 ILE 1917 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 3k8xB1 ILE 1917 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 3k8xB1 GLN 1918 H -0.03 0.17 0.16 -0.55 8.47 8.23 3k8xB1 GLN 1918 HA -0.04 0.21 0.80 -0.75 4.36 4.57 3k8xB1 GLN 1918 HB2 -0.02 -0.04 0.17 -0.04 2.15 2.22 3k8xB1 GLN 1918 HB3 -0.02 0.01 -0.03 -0.04 2.02 1.94 3k8xB1 GLN 1918 HG2 -0.01 0.00 -0.03 -0.04 2.40 2.32 3k8xB1 GLN 1918 HG3 -0.01 0.00 0.00 -0.04 2.39 2.34 3k8xB1 GLN 1918 HE21 -0.02 0.01 -0.10 -0.04 6.97 6.81 3k8xB1 GLN 1918 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 3k8xB1 GLU 1919 H -0.08 0.81 0.27 -0.55 8.60 9.05 3k8xB1 GLU 1919 HA -0.28 0.16 0.91 -0.75 4.29 4.33 3k8xB1 GLU 1919 HB2 -0.13 -0.06 0.19 -0.04 2.09 2.05 3k8xB1 GLU 1919 HB3 -0.32 0.04 0.08 -0.04 1.99 1.74 3k8xB1 GLU 1919 HG2 -0.48 -0.00 -0.09 -0.04 2.34 1.73 3k8xB1 GLU 1919 HG3 -0.18 0.02 -0.41 -0.04 2.34 1.73 3k8xB1 PRO 1920 HA -0.01 -0.03 0.53 -0.51 4.44 4.43 3k8xB1 PRO 1920 HB2 0.04 0.17 -0.05 -0.04 2.28 2.39 3k8xB1 PRO 1920 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 3k8xB1 PRO 1920 HG2 0.20 0.01 0.03 -0.04 2.03 2.23 3k8xB1 PRO 1920 HG3 0.10 0.01 0.04 -0.04 2.03 2.13 3k8xB1 PRO 1920 HD2 0.11 0.08 0.22 -0.04 3.68 4.05 3k8xB1 PRO 1920 HD3 0.03 0.15 -0.09 -0.04 3.65 3.70 3k8xB1 GLY 1921 H -0.05 0.03 0.05 -0.55 8.43 7.92 3k8xB1 GLY 1921 HA2 -0.09 0.19 0.41 -0.51 4.01 4.01 3k8xB1 GLY 1921 HA3 -0.12 0.20 0.19 -0.51 4.01 3.78 3k8xB1 GLN 1922 H -0.21 0.38 0.20 -0.55 8.47 8.30 3k8xB1 GLN 1922 HA -0.39 0.08 0.38 -0.75 4.36 3.68 3k8xB1 GLN 1922 HB2 -0.12 0.08 -0.05 -0.04 2.15 2.02 3k8xB1 GLN 1922 HB3 -0.20 -0.08 0.29 -0.04 2.02 2.00 3k8xB1 GLN 1922 HG2 -0.34 0.17 0.07 -0.04 2.40 2.26 3k8xB1 GLN 1922 HG3 -0.22 -0.10 -0.15 -0.04 2.39 1.88 3k8xB1 GLN 1922 HE21 -0.09 0.01 -0.02 -0.04 6.97 6.83 3k8xB1 GLN 1922 HE22 -0.14 0.01 -0.03 -0.04 7.69 7.49 3k8xB1 VAL 1923 H -0.02 0.32 -0.37 -0.55 8.24 7.61 3k8xB1 VAL 1923 HA -0.03 0.19 0.94 -0.75 4.13 4.47 3k8xB1 VAL 1923 HB -0.01 0.12 -0.07 -0.04 2.12 2.11 3k8xB1 VAL 1923 HG13 -0.24 -0.02 -0.30 -0.04 0.97 0.37 3k8xB1 VAL 1923 HG23 0.00 0.05 -0.24 -0.04 0.95 0.72 3k8xB1 TRP 1924 H -0.06 0.54 0.27 -0.55 7.97 8.16 3k8xB1 TRP 1924 HA -0.11 0.08 0.64 -0.75 4.62 4.48 3k8xB1 TRP 1924 HB2 -0.96 0.01 0.12 -0.04 3.23 2.36 3k8xB1 TRP 1924 HB3 -0.34 -0.02 -0.04 -0.04 3.23 2.79 3k8xB1 TRP 1924 HD1 -0.13 -0.14 -0.38 -0.04 7.22 6.53 3k8xB1 TRP 1924 HE1 -0.25 0.14 -0.11 -0.04 10.20 9.93 3k8xB1 TRP 1924 HE3 -1.73 -0.12 -0.17 -0.04 7.59 5.53 3k8xB1 TRP 1924 HZ2 -1.34 0.07 -0.09 -0.04 7.44 6.04 3k8xB1 TRP 1924 HZ3 -0.60 0.04 0.03 -0.04 7.13 6.56 3k8xB1 TRP 1924 HH2 -0.95 0.11 -0.09 -0.04 7.19 6.21 3k8xB1 HIS 1925 H 0.25 0.15 0.20 -0.55 8.41 8.45 3k8xB1 HIS 1925 HA 0.16 0.20 0.77 -0.75 4.63 5.00 3k8xB1 HIS 1925 HB2 0.05 -0.12 0.11 -0.04 3.26 3.27 3k8xB1 HIS 1925 HB3 0.07 0.05 0.17 -0.04 3.20 3.45 3k8xB1 HIS 1925 HD2 0.07 -0.07 0.04 -0.04 6.97 6.97 3k8xB1 HIS 1925 HE1 0.02 0.30 -0.04 -0.04 7.75 7.98 3k8xB1 PRO 1926 HA 0.11 0.07 0.39 -0.51 4.44 4.50 3k8xB1 PRO 1926 HB2 0.00 -0.01 0.10 -0.04 2.28 2.33 3k8xB1 PRO 1926 HB3 -0.01 0.23 0.06 -0.04 2.02 2.25 3k8xB1 PRO 1926 HG2 0.12 0.05 0.07 -0.04 2.03 2.23 3k8xB1 PRO 1926 HG3 0.14 0.07 0.00 -0.04 2.03 2.21 3k8xB1 PRO 1926 HD2 0.20 0.07 0.22 -0.04 3.68 4.13 3k8xB1 PRO 1926 HD3 0.18 0.12 0.21 -0.04 3.65 4.12 3k8xB1 ASN 1927 H 0.06 0.07 -0.19 -0.55 8.53 7.93 3k8xB1 ASN 1927 HA 0.10 0.18 0.33 -0.75 4.76 4.62 3k8xB1 ASN 1927 HB2 -0.16 0.10 0.07 -0.04 2.88 2.85 3k8xB1 ASN 1927 HB3 0.14 0.06 0.10 -0.04 2.79 3.05 3k8xB1 ASN 1927 HD21 -0.06 -0.02 0.04 -0.04 7.03 6.95 3k8xB1 ASN 1927 HD22 0.02 0.11 0.06 -0.04 7.74 7.90 3k8xB1 SER 1928 H 0.06 0.00 -0.11 -0.55 8.46 7.86 3k8xB1 SER 1928 HA -0.24 0.22 0.41 -0.75 4.49 4.13 3k8xB1 SER 1928 HB2 0.20 0.10 0.01 -0.04 3.95 4.22 3k8xB1 SER 1928 HB3 0.01 -0.06 0.07 -0.04 3.93 3.90 3k8xB1 ALA 1929 H 0.13 0.60 -0.11 -0.55 8.40 8.47 3k8xB1 ALA 1929 HA -0.43 0.07 0.60 -0.75 4.34 3.84 3k8xB1 ALA 1929 HB3 -0.10 0.01 -0.14 -0.04 1.41 1.14 3k8xB1 PHE 1930 H 0.16 0.52 -0.13 -0.55 8.34 8.34 3k8xB1 PHE 1930 HA 0.33 0.03 0.39 -0.75 4.62 4.63 3k8xB1 PHE 1930 HB2 -0.17 0.06 0.18 -0.04 3.15 3.18 3k8xB1 PHE 1930 HB3 0.19 0.13 0.19 -0.04 3.06 3.53 3k8xB1 PHE 1930 HD2 0.26 -0.06 0.05 -0.04 7.28 7.50 3k8xB1 PHE 1930 HE2 0.14 0.01 -0.03 -0.04 7.38 7.45 3k8xB1 PHE 1930 HZ 0.12 0.01 -0.04 -0.04 7.32 7.37 3k8xB1 LYS 1931 H -0.21 0.44 -0.10 -0.55 8.42 8.00 3k8xB1 LYS 1931 HA -0.05 0.06 0.31 -0.75 4.32 3.89 3k8xB1 LYS 1931 HB2 -1.57 0.01 0.07 -0.04 1.87 0.34 3k8xB1 LYS 1931 HB3 -0.38 -0.01 0.13 -0.04 1.79 1.48 3k8xB1 LYS 1931 HG2 -0.11 -0.04 -0.22 -0.04 1.46 1.04 3k8xB1 LYS 1931 HG3 -0.13 -0.03 0.03 -0.04 1.46 1.29 3k8xB1 LYS 1931 HD2 -0.40 0.00 -0.01 -0.04 1.69 1.24 3k8xB1 LYS 1931 HD3 -0.43 0.03 0.09 -0.04 1.68 1.33 3k8xB1 LYS 1931 HE2 -0.06 -0.17 -0.14 -0.04 2.99 2.58 3k8xB1 LYS 1931 HE3 -0.05 -0.05 0.05 -0.04 2.99 2.90 3k8xB1 THR 1932 H 0.08 0.37 -0.33 -0.55 8.28 7.85 3k8xB1 THR 1932 HA 0.15 0.03 0.43 -0.75 4.39 4.25 3k8xB1 THR 1932 HB 0.03 0.10 0.14 -0.04 4.32 4.55 3k8xB1 THR 1932 HG23 0.22 -0.01 -0.09 -0.04 1.22 1.29 3k8xB1 ALA 1933 H 0.16 0.48 -0.21 -0.55 8.40 8.28 3k8xB1 ALA 1933 HA 0.12 0.04 0.30 -0.75 4.34 4.05 3k8xB1 ALA 1933 HB3 0.28 0.02 -0.06 -0.04 1.41 1.61 3k8xB1 GLN 1934 H 0.23 0.60 -0.10 -0.55 8.47 8.66 3k8xB1 GLN 1934 HA 0.15 0.02 0.35 -0.75 4.36 4.11 3k8xB1 GLN 1934 HB2 0.12 0.01 0.06 -0.04 2.15 2.29 3k8xB1 GLN 1934 HB3 0.13 0.07 0.10 -0.04 2.02 2.28 3k8xB1 GLN 1934 HG2 0.04 0.01 -0.06 -0.04 2.40 2.35 3k8xB1 GLN 1934 HG3 0.11 -0.00 -0.21 -0.04 2.39 2.24 3k8xB1 GLN 1934 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 3k8xB1 GLN 1934 HE22 0.08 0.00 -0.01 -0.04 7.69 7.72 3k8xB1 ALA 1935 H 0.03 0.61 -0.13 -0.55 8.40 8.35 3k8xB1 ALA 1935 HA -0.24 0.01 0.40 -0.75 4.34 3.76 3k8xB1 ALA 1935 HB3 -0.20 0.01 0.04 -0.04 1.41 1.22 3k8xB1 ILE 1936 H 0.00 0.55 -0.18 -0.55 8.25 8.08 3k8xB1 ILE 1936 HA 0.20 -0.00 0.32 -0.75 4.18 3.94 3k8xB1 ILE 1936 HB 0.13 0.08 0.13 -0.04 1.89 2.19 3k8xB1 ILE 1936 HG12 0.12 -0.05 -0.06 -0.04 1.49 1.46 3k8xB1 ILE 1936 HG13 0.12 0.09 0.05 -0.04 1.21 1.43 3k8xB1 ILE 1936 HG23 0.22 -0.00 -0.25 -0.04 0.93 0.85 3k8xB1 ILE 1936 HD13 0.08 -0.04 -0.10 -0.04 0.88 0.78 3k8xB1 ASN 1937 H 0.12 0.61 -0.09 -0.55 8.53 8.62 3k8xB1 ASN 1937 HA 0.18 0.02 0.46 -0.75 4.76 4.68 3k8xB1 ASN 1937 HB2 0.16 0.07 0.17 -0.04 2.88 3.24 3k8xB1 ASN 1937 HB3 0.26 -0.03 0.02 -0.04 2.79 3.00 3k8xB1 ASN 1937 HD21 0.08 -0.09 -0.05 -0.04 7.03 6.93 3k8xB1 ASN 1937 HD22 0.12 -0.05 -0.12 -0.04 7.74 7.65 3k8xB1 ASP 1938 H 0.07 0.56 -0.10 -0.55 8.40 8.39 3k8xB1 ASP 1938 HA 0.29 0.09 0.44 -0.75 4.63 4.69 3k8xB1 ASP 1938 HB2 0.11 -0.02 0.09 -0.04 2.71 2.85 3k8xB1 ASP 1938 HB3 0.33 -0.05 0.07 -0.04 2.70 3.01 3k8xB1 PHE 1939 H -0.02 0.57 -0.11 -0.55 8.34 8.23 3k8xB1 PHE 1939 HA 0.22 0.02 0.55 -0.75 4.62 4.65 3k8xB1 PHE 1939 HB2 0.39 0.12 0.00 -0.04 3.15 3.62 3k8xB1 PHE 1939 HB3 0.26 0.01 -0.08 -0.04 3.06 3.21 3k8xB1 PHE 1939 HD2 0.20 0.02 -0.12 -0.04 7.28 7.35 3k8xB1 PHE 1939 HE2 0.09 -0.07 -0.22 -0.04 7.38 7.15 3k8xB1 PHE 1939 HZ 0.08 -0.04 0.01 -0.04 7.32 7.33 3k8xB1 ASN 1940 H 0.22 0.35 -0.24 -0.55 8.53 8.31 3k8xB1 ASN 1940 HA -0.26 0.04 0.44 -0.75 4.76 4.23 3k8xB1 ASN 1940 HB2 -0.21 0.03 0.08 -0.04 2.88 2.74 3k8xB1 ASN 1940 HB3 0.01 0.05 0.16 -0.04 2.79 2.97 3k8xB1 ASN 1940 HD21 -0.06 0.32 -0.07 -0.04 7.03 7.17 3k8xB1 ASN 1940 HD22 0.01 -0.05 -0.14 -0.04 7.74 7.52 3k8xB1 ASN 1941 H 0.01 0.58 0.12 -0.55 8.53 8.69 3k8xB1 ASN 1941 HA -0.10 0.05 0.46 -0.75 4.76 4.42 3k8xB1 ASN 1941 HB2 -0.53 -0.01 0.13 -0.04 2.88 2.43 3k8xB1 ASN 1941 HB3 -0.67 0.29 0.04 -0.04 2.79 2.41 3k8xB1 ASN 1941 HD21 0.19 -0.12 0.02 -0.04 7.03 7.08 3k8xB1 ASN 1941 HD22 0.10 0.20 0.08 -0.04 7.74 8.08 3k8xB1 GLY 1942 H -0.06 0.18 -0.06 -0.55 8.43 7.95 3k8xB1 GLY 1942 HA2 0.02 -0.03 -0.06 -0.51 4.01 3.43 3k8xB1 GLY 1942 HA3 0.01 0.11 0.01 -0.51 4.01 3.63 3k8xB1 GLU 1943 H 0.20 0.63 -0.05 -0.55 8.60 8.83 3k8xB1 GLU 1943 HA 0.16 0.01 0.56 -0.75 4.29 4.26 3k8xB1 GLU 1943 HB2 0.29 0.17 0.08 -0.04 2.09 2.60 3k8xB1 GLU 1943 HB3 0.24 -0.07 0.01 -0.04 1.99 2.13 3k8xB1 GLU 1943 HG2 0.53 -0.10 0.01 -0.04 2.34 2.73 3k8xB1 GLU 1943 HG3 0.48 0.13 0.15 -0.04 2.34 3.07 3k8xB1 GLN 1944 H 0.07 0.17 -0.51 -0.55 8.47 7.66 3k8xB1 GLN 1944 HA -0.01 0.11 0.30 -0.75 4.36 4.00 3k8xB1 GLN 1944 HB2 0.04 0.16 -0.10 -0.04 2.15 2.20 3k8xB1 GLN 1944 HB3 0.02 -0.09 0.15 -0.04 2.02 2.05 3k8xB1 GLN 1944 HG2 -0.01 0.07 -0.01 -0.04 2.40 2.41 3k8xB1 GLN 1944 HG3 0.03 0.07 -0.38 -0.04 2.39 2.06 3k8xB1 GLN 1944 HE21 0.01 -0.09 0.09 -0.04 6.97 6.94 3k8xB1 GLN 1944 HE22 -0.01 0.04 0.05 -0.04 7.69 7.73 3k8xB1 LEU 1945 H 0.12 0.51 -0.06 -0.55 8.37 8.39 3k8xB1 LEU 1945 HA 0.06 0.18 0.59 -0.75 4.35 4.42 3k8xB1 LEU 1945 HB2 0.13 -0.07 0.02 -0.04 1.64 1.68 3k8xB1 LEU 1945 HB3 -0.01 0.00 0.02 -0.04 1.64 1.61 3k8xB1 LEU 1945 HG 0.11 0.11 -0.21 -0.04 1.64 1.62 3k8xB1 LEU 1945 HD13 0.05 -0.06 -0.17 -0.04 0.93 0.71 3k8xB1 LEU 1945 HD23 0.06 0.09 -0.11 -0.04 0.89 0.89 3k8xB1 PRO 1946 HA 0.25 0.19 0.60 -0.51 4.44 4.97 3k8xB1 PRO 1946 HB2 0.05 -0.07 0.05 -0.04 2.28 2.27 3k8xB1 PRO 1946 HB3 0.08 -0.01 0.16 -0.04 2.02 2.21 3k8xB1 PRO 1946 HG2 0.01 -0.02 0.12 -0.04 2.03 2.10 3k8xB1 PRO 1946 HG3 0.03 -0.01 0.11 -0.04 2.03 2.12 3k8xB1 PRO 1946 HD2 0.03 0.14 0.28 -0.04 3.68 4.09 3k8xB1 PRO 1946 HD3 0.05 0.18 0.26 -0.04 3.65 4.10 3k8xB1 MET 1947 H 0.07 0.52 0.31 -0.55 8.47 8.82 3k8xB1 MET 1947 HA -0.12 0.26 1.02 -0.75 4.52 4.92 3k8xB1 MET 1947 HB2 0.14 0.10 -0.27 -0.04 2.15 2.08 3k8xB1 MET 1947 HB3 -0.16 -0.01 0.00 -0.04 2.03 1.82 3k8xB1 MET 1947 HG2 0.03 -0.14 -0.50 -0.04 2.63 1.98 3k8xB1 MET 1947 HG3 0.09 0.05 -0.23 -0.04 2.56 2.43 3k8xB1 MET 1947 HE3 -0.40 -0.00 -0.12 -0.04 2.10 1.53 3k8xB1 MET 1948 H -0.05 0.68 0.34 -0.55 8.47 8.89 3k8xB1 MET 1948 HA 0.01 0.37 1.08 -0.75 4.52 5.23 3k8xB1 MET 1948 HB2 0.04 0.01 -0.01 -0.04 2.15 2.14 3k8xB1 MET 1948 HB3 0.14 -0.06 0.08 -0.04 2.03 2.15 3k8xB1 MET 1948 HG2 0.13 -0.09 -0.43 -0.04 2.63 2.20 3k8xB1 MET 1948 HG3 -0.06 0.10 -0.06 -0.04 2.56 2.50 3k8xB1 MET 1948 HE3 -0.41 0.01 -0.11 -0.04 2.10 1.55 3k8xB1 ILE 1949 H 0.09 0.67 0.35 -0.55 8.25 8.80 3k8xB1 ILE 1949 HA 0.17 0.18 1.05 -0.75 4.18 4.82 3k8xB1 ILE 1949 HB 0.16 -0.04 0.22 -0.04 1.89 2.19 3k8xB1 ILE 1949 HG12 0.22 0.02 -0.10 -0.04 1.49 1.60 3k8xB1 ILE 1949 HG13 0.11 0.03 -0.23 -0.04 1.21 1.08 3k8xB1 ILE 1949 HG23 0.42 -0.03 -0.15 -0.04 0.93 1.12 3k8xB1 ILE 1949 HD13 0.16 0.01 -0.08 -0.04 0.88 0.93 3k8xB1 LEU 1950 H 0.08 0.71 0.22 -0.55 8.37 8.84 3k8xB1 LEU 1950 HA 0.06 0.24 0.81 -0.75 4.35 4.71 3k8xB1 LEU 1950 HB2 -0.02 -0.01 0.32 -0.04 1.64 1.89 3k8xB1 LEU 1950 HB3 -0.05 -0.08 0.18 -0.04 1.64 1.65 3k8xB1 LEU 1950 HG 0.20 0.04 -0.10 -0.04 1.64 1.75 3k8xB1 LEU 1950 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.99 3k8xB1 LEU 1950 HD23 0.30 0.00 -0.03 -0.04 0.89 1.12 3k8xB1 ALA 1951 H 0.03 0.28 -0.11 -0.55 8.40 8.05 3k8xB1 ALA 1951 HA -0.17 -0.04 0.11 -0.75 4.34 3.49 3k8xB1 ALA 1951 HB3 0.20 0.01 -0.03 -0.04 1.41 1.55 3k8xB1 ASN 1952 H -1.06 0.07 0.08 -0.55 8.53 7.07 3k8xB1 ASN 1952 HA -0.21 0.30 0.82 -0.75 4.76 4.92 3k8xB1 ASN 1952 HB2 -0.32 0.11 -0.23 -0.04 2.88 2.40 3k8xB1 ASN 1952 HB3 -0.55 -0.05 0.17 -0.04 2.79 2.32 3k8xB1 ASN 1952 HD21 -0.11 0.00 -0.03 -0.04 7.03 6.86 3k8xB1 ASN 1952 HD22 -0.20 0.00 0.04 -0.04 7.74 7.55 3k8xB1 TRP 1953 H 0.07 0.17 0.16 -0.55 7.97 7.83 3k8xB1 TRP 1953 HA -0.33 0.21 1.07 -0.75 4.62 4.82 3k8xB1 TRP 1953 HB2 -0.51 -0.00 0.04 -0.04 3.23 2.72 3k8xB1 TRP 1953 HB3 -0.54 -0.09 -0.02 -0.04 3.23 2.53 3k8xB1 TRP 1953 HD1 -0.90 -0.08 -0.45 -0.04 7.22 5.75 3k8xB1 TRP 1953 HE1 -1.05 0.03 -0.20 -0.04 10.20 8.93 3k8xB1 TRP 1953 HE3 -0.38 0.03 -0.03 -0.04 7.59 7.16 3k8xB1 TRP 1953 HZ2 -0.13 0.06 -0.14 -0.04 7.44 7.19 3k8xB1 TRP 1953 HZ3 -0.04 0.05 -0.11 -0.04 7.13 6.99 3k8xB1 TRP 1953 HH2 0.07 0.08 -0.18 -0.04 7.19 7.11 3k8xB1 ARG 1954 H -0.00 1.04 0.43 -0.55 8.46 9.38 3k8xB1 ARG 1954 HA 0.05 0.06 0.60 -0.75 4.34 4.30 3k8xB1 ARG 1954 HB2 0.00 0.09 0.05 -0.04 1.90 1.99 3k8xB1 ARG 1954 HB3 0.02 -0.11 0.08 -0.04 1.80 1.75 3k8xB1 ARG 1954 HG2 -0.02 -0.02 -0.11 -0.04 1.67 1.49 3k8xB1 ARG 1954 HG3 -0.05 0.09 0.01 -0.04 1.67 1.67 3k8xB1 ARG 1954 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 3k8xB1 ARG 1954 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.06 3k8xB1 GLY 1955 H 0.04 0.24 0.10 -0.55 8.43 8.27 3k8xB1 GLY 1955 HA2 0.14 -0.06 0.23 -0.51 4.01 3.81 3k8xB1 GLY 1955 HA3 0.11 0.18 0.72 -0.51 4.01 4.52 3k8xB1 PHE 1956 H 0.36 0.09 0.12 -0.55 8.34 8.35 3k8xB1 PHE 1956 HA 0.15 0.13 0.92 -0.75 4.62 5.06 3k8xB1 PHE 1956 HB2 0.04 -0.05 0.03 -0.04 3.15 3.13 3k8xB1 PHE 1956 HB3 0.02 0.11 -0.05 -0.04 3.06 3.10 3k8xB1 PHE 1956 HD2 0.02 -0.06 -0.10 -0.04 7.28 7.09 3k8xB1 PHE 1956 HE2 -0.38 0.10 -0.12 -0.04 7.38 6.94 3k8xB1 PHE 1956 HZ -0.87 0.12 -0.01 -0.04 7.32 6.51 3k8xB1 SER 1957 H 0.04 0.71 0.24 -0.55 8.46 8.90 3k8xB1 SER 1957 HA 0.05 0.06 0.64 -0.75 4.49 4.49 3k8xB1 SER 1957 HB2 -0.14 0.09 0.05 -0.04 3.95 3.91 3k8xB1 SER 1957 HB3 0.05 0.00 0.18 -0.04 3.93 4.12 3k8xB1 GLY 1958 H 0.07 0.10 0.18 -0.55 8.43 8.23 3k8xB1 GLY 1958 HA2 0.06 0.20 0.61 -0.51 4.01 4.37 3k8xB1 GLY 1958 HA3 0.06 0.06 0.24 -0.51 4.01 3.86 3k8xB1 GLY 1959 H 0.08 -0.02 -0.01 -0.55 8.43 7.93 3k8xB1 GLY 1959 HA2 0.05 0.20 0.51 -0.51 4.01 4.25 3k8xB1 GLY 1959 HA3 0.06 0.01 0.35 -0.51 4.01 3.92 3k8xB1 GLN 1960 H 0.04 0.18 0.18 -0.55 8.47 8.32 3k8xB1 GLN 1960 HA 0.07 0.15 0.24 -0.75 4.36 4.06 3k8xB1 GLN 1960 HB2 0.03 0.06 0.14 -0.04 2.15 2.34 3k8xB1 GLN 1960 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 3k8xB1 GLN 1960 HG2 0.01 -0.00 -0.26 -0.04 2.40 2.11 3k8xB1 GLN 1960 HG3 0.05 0.02 0.05 -0.04 2.39 2.47 3k8xB1 GLN 1960 HE21 -0.08 0.04 -0.00 -0.04 6.97 6.88 3k8xB1 GLN 1960 HE22 -0.12 -0.01 -0.05 -0.04 7.69 7.47 3k8xB1 ARG 1961 H 0.06 0.07 -0.06 -0.55 8.46 7.98 3k8xB1 ARG 1961 HA 0.09 0.14 0.36 -0.75 4.34 4.18 3k8xB1 ARG 1961 HB2 0.04 0.03 0.12 -0.04 1.90 2.06 3k8xB1 ARG 1961 HB3 0.08 -0.06 0.10 -0.04 1.80 1.87 3k8xB1 ARG 1961 HG2 0.10 0.01 -0.15 -0.04 1.67 1.59 3k8xB1 ARG 1961 HG3 0.06 0.05 0.04 -0.04 1.67 1.78 3k8xB1 ARG 1961 HD2 0.04 0.06 0.00 -0.04 3.22 3.28 3k8xB1 ARG 1961 HD3 0.03 -0.00 0.03 -0.04 3.22 3.24 3k8xB1 ASP 1962 H 0.11 0.04 -0.24 -0.55 8.40 7.76 3k8xB1 ASP 1962 HA 0.14 0.10 0.36 -0.75 4.63 4.47 3k8xB1 ASP 1962 HB2 0.12 -0.02 -0.10 -0.04 2.71 2.67 3k8xB1 ASP 1962 HB3 0.14 0.08 -0.00 -0.04 2.70 2.88 3k8xB1 MET 1963 H 0.10 0.48 -0.24 -0.55 8.47 8.26 3k8xB1 MET 1963 HA 0.03 -0.04 0.61 -0.75 4.52 4.37 3k8xB1 MET 1963 HB2 0.08 0.07 0.08 -0.04 2.15 2.33 3k8xB1 MET 1963 HB3 0.04 -0.02 -0.01 -0.04 2.03 2.01 3k8xB1 MET 1963 HG2 0.06 -0.03 -0.15 -0.04 2.63 2.46 3k8xB1 MET 1963 HG3 0.04 0.10 -0.09 -0.04 2.56 2.57 3k8xB1 MET 1963 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 3k8xB1 PHE 1964 H 0.22 0.69 -0.02 -0.55 8.34 8.68 3k8xB1 PHE 1964 HA 0.01 0.03 0.49 -0.75 4.62 4.40 3k8xB1 PHE 1964 HB2 0.02 -0.00 0.15 -0.04 3.15 3.28 3k8xB1 PHE 1964 HB3 0.03 0.09 0.18 -0.04 3.06 3.32 3k8xB1 PHE 1964 HD2 0.02 0.00 -0.06 -0.04 7.28 7.20 3k8xB1 PHE 1964 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 3k8xB1 PHE 1964 HZ 0.02 -0.00 0.00 -0.04 7.32 7.30 3k8xB1 ASN 1965 H 0.19 0.46 -0.18 -0.55 8.53 8.45 3k8xB1 ASN 1965 HA 0.01 0.13 0.60 -0.75 4.76 4.74 3k8xB1 ASN 1965 HB2 0.14 -0.04 0.12 -0.04 2.88 3.06 3k8xB1 ASN 1965 HB3 0.12 -0.05 0.19 -0.04 2.79 3.01 3k8xB1 ASN 1965 HD21 0.14 -0.02 -0.01 -0.04 7.03 7.10 3k8xB1 ASN 1965 HD22 0.13 -0.10 -0.05 -0.04 7.74 7.67 3k8xB1 GLU 1966 H -0.01 0.41 -0.74 -0.55 8.60 7.71 3k8xB1 GLU 1966 HA -0.10 0.05 0.29 -0.75 4.29 3.78 3k8xB1 GLU 1966 HB2 0.09 0.20 -0.43 -0.04 2.09 1.91 3k8xB1 GLU 1966 HB3 -0.23 -0.13 0.12 -0.04 1.99 1.70 3k8xB1 GLU 1966 HG2 -0.17 -0.03 0.01 -0.04 2.34 2.11 3k8xB1 GLU 1966 HG3 -0.18 0.24 -0.07 -0.04 2.34 2.29 3k8xB1 VAL 1967 H 0.05 0.54 0.10 -0.55 8.24 8.38 3k8xB1 VAL 1967 HA 0.16 -0.00 0.37 -0.75 4.13 3.90 3k8xB1 VAL 1967 HB 0.11 0.07 0.06 -0.04 2.12 2.31 3k8xB1 VAL 1967 HG13 -0.00 0.07 -0.08 -0.04 0.97 0.91 3k8xB1 VAL 1967 HG23 0.16 -0.02 -0.14 -0.04 0.95 0.91 3k8xB1 LEU 1968 H -0.13 0.12 -0.29 -0.55 8.37 7.53 3k8xB1 LEU 1968 HA -0.31 0.04 0.38 -0.75 4.35 3.70 3k8xB1 LEU 1968 HB2 -0.16 -0.02 0.07 -0.04 1.64 1.49 3k8xB1 LEU 1968 HB3 -0.21 0.08 -0.11 -0.04 1.64 1.36 3k8xB1 LEU 1968 HG -0.16 0.04 -0.00 -0.04 1.64 1.47 3k8xB1 LEU 1968 HD13 -0.19 -0.00 -0.00 -0.04 0.93 0.69 3k8xB1 LEU 1968 HD23 -0.09 0.01 0.01 -0.04 0.89 0.77 3k8xB1 LYS 1969 H -0.36 0.32 -0.16 -0.55 8.42 7.67 3k8xB1 LYS 1969 HA -0.53 0.07 0.52 -0.75 4.32 3.63 3k8xB1 LYS 1969 HB2 -0.97 0.13 0.12 -0.04 1.87 1.12 3k8xB1 LYS 1969 HB3 -0.93 0.02 -0.00 -0.04 1.79 0.84 3k8xB1 LYS 1969 HG2 -0.33 0.00 0.02 -0.04 1.46 1.11 3k8xB1 LYS 1969 HG3 -0.33 -0.09 0.06 -0.04 1.46 1.06 3k8xB1 LYS 1969 HD2 -0.35 0.03 0.02 -0.04 1.69 1.35 3k8xB1 LYS 1969 HD3 -0.32 0.02 -0.00 -0.04 1.68 1.34 3k8xB1 LYS 1969 HE2 -0.17 -0.01 -0.00 -0.04 2.99 2.77 3k8xB1 LYS 1969 HE3 -0.18 -0.02 0.01 -0.04 2.99 2.76 3k8xB1 TYR 1970 H -0.50 0.32 -0.07 -0.55 8.29 7.49 3k8xB1 TYR 1970 HA -0.77 0.11 0.46 -0.75 4.56 3.61 3k8xB1 TYR 1970 HB2 -0.14 -0.04 0.13 -0.04 3.06 2.98 3k8xB1 TYR 1970 HB3 -0.05 -0.03 -0.02 -0.04 2.98 2.84 3k8xB1 TYR 1970 HD2 -0.31 0.00 -0.04 -0.04 7.15 6.77 3k8xB1 TYR 1970 HE2 -0.44 0.09 -0.02 -0.04 6.85 6.44 3k8xB1 GLY 1971 H -0.28 0.61 -0.05 -0.55 8.43 8.17 3k8xB1 GLY 1971 HA2 -0.26 0.02 0.43 -0.51 4.01 3.69 3k8xB1 GLY 1971 HA3 -0.59 0.02 0.26 -0.51 4.01 3.18 3k8xB1 SER 1972 H -0.37 0.37 -0.33 -0.55 8.46 7.58 3k8xB1 SER 1972 HA -0.15 -0.00 0.42 -0.75 4.49 4.01 3k8xB1 SER 1972 HB2 -0.32 0.15 0.17 -0.04 3.95 3.92 3k8xB1 SER 1972 HB3 -0.12 -0.04 0.05 -0.04 3.93 3.78 3k8xB1 PHE 1973 H -0.32 0.36 -0.26 -0.55 8.34 7.57 3k8xB1 PHE 1973 HA -0.04 0.01 0.41 -0.75 4.62 4.25 3k8xB1 PHE 1973 HB2 0.01 0.19 0.10 -0.04 3.15 3.42 3k8xB1 PHE 1973 HB3 0.06 -0.01 0.00 -0.04 3.06 3.08 3k8xB1 PHE 1973 HD2 -0.06 -0.04 -0.01 -0.04 7.28 7.13 3k8xB1 PHE 1973 HE2 -0.32 -0.04 -0.04 -0.04 7.38 6.93 3k8xB1 PHE 1973 HZ -0.27 -0.05 -0.05 -0.04 7.32 6.90 3k8xB1 ILE 1974 H -0.01 0.34 -0.35 -0.55 8.25 7.67 3k8xB1 ILE 1974 HA 0.04 0.03 0.37 -0.75 4.18 3.87 3k8xB1 ILE 1974 HB -0.19 0.13 0.17 -0.04 1.89 1.95 3k8xB1 ILE 1974 HG12 -0.14 -0.03 -0.01 -0.04 1.49 1.26 3k8xB1 ILE 1974 HG13 -0.15 0.13 0.11 -0.04 1.21 1.26 3k8xB1 ILE 1974 HG23 -0.12 0.01 -0.13 -0.04 0.93 0.65 3k8xB1 ILE 1974 HD13 -0.97 -0.06 0.04 -0.04 0.88 -0.15 3k8xB1 VAL 1975 H -0.04 0.25 -0.10 -0.55 8.24 7.80 3k8xB1 VAL 1975 HA 0.01 0.10 0.40 -0.75 4.13 3.89 3k8xB1 VAL 1975 HB -0.01 0.14 0.18 -0.04 2.12 2.39 3k8xB1 VAL 1975 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 3k8xB1 VAL 1975 HG23 -0.04 0.01 0.05 -0.04 0.95 0.92 3k8xB1 ASP 1976 H 0.07 0.43 -0.12 -0.55 8.40 8.23 3k8xB1 ASP 1976 HA 0.05 -0.01 0.35 -0.75 4.63 4.27 3k8xB1 ASP 1976 HB2 0.10 0.09 0.12 -0.04 2.71 2.98 3k8xB1 ASP 1976 HB3 0.05 -0.01 -0.01 -0.04 2.70 2.70 3k8xB1 ALA 1977 H 0.10 0.58 -0.18 -0.55 8.40 8.35 3k8xB1 ALA 1977 HA 0.12 0.02 0.38 -0.75 4.34 4.11 3k8xB1 ALA 1977 HB3 0.14 -0.01 0.09 -0.04 1.41 1.59 3k8xB1 LEU 1978 H 0.08 0.48 -0.16 -0.55 8.37 8.23 3k8xB1 LEU 1978 HA 0.12 0.04 0.45 -0.75 4.35 4.21 3k8xB1 LEU 1978 HB2 0.05 0.07 0.14 -0.04 1.64 1.86 3k8xB1 LEU 1978 HB3 0.05 -0.07 -0.07 -0.04 1.64 1.51 3k8xB1 LEU 1978 HG 0.04 0.06 0.01 -0.04 1.64 1.71 3k8xB1 LEU 1978 HD13 0.02 -0.05 -0.03 -0.04 0.93 0.83 3k8xB1 LEU 1978 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.73 3k8xB1 VAL 1979 H 0.07 0.64 -0.00 -0.55 8.24 8.39 3k8xB1 VAL 1979 HA 0.07 0.04 0.41 -0.75 4.13 3.90 3k8xB1 VAL 1979 HB 0.05 0.10 0.15 -0.04 2.12 2.38 3k8xB1 VAL 1979 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 3k8xB1 VAL 1979 HG23 0.04 0.05 0.05 -0.04 0.95 1.05 3k8xB1 ASP 1980 H 0.11 0.31 -0.53 -0.55 8.40 7.73 3k8xB1 ASP 1980 HA 0.06 0.02 0.37 -0.75 4.63 4.33 3k8xB1 ASP 1980 HB2 0.06 -0.01 0.06 -0.04 2.71 2.79 3k8xB1 ASP 1980 HB3 0.10 0.11 0.01 -0.04 2.70 2.88 3k8xB1 TYR 1981 H 0.23 0.39 -0.38 -0.55 8.29 7.97 3k8xB1 TYR 1981 HA 0.08 0.00 0.28 -0.75 4.56 4.16 3k8xB1 TYR 1981 HB2 0.09 0.06 0.16 -0.04 3.06 3.32 3k8xB1 TYR 1981 HB3 0.08 -0.02 0.04 -0.04 2.98 3.03 3k8xB1 TYR 1981 HD2 0.11 0.11 -0.11 -0.04 7.15 7.22 3k8xB1 TYR 1981 HE2 0.18 0.09 -0.05 -0.04 6.85 7.03 3k8xB1 LYS 1982 H -0.37 0.12 0.17 -0.55 8.42 7.78 3k8xB1 LYS 1982 HA 0.04 0.17 0.78 -0.75 4.32 4.56 3k8xB1 LYS 1982 HB2 -0.08 0.05 0.02 -0.04 1.87 1.82 3k8xB1 LYS 1982 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.81 3k8xB1 LYS 1982 HG2 -0.05 0.17 -0.01 -0.04 1.46 1.53 3k8xB1 LYS 1982 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.38 3k8xB1 LYS 1982 HD2 -0.00 -0.08 -0.01 -0.04 1.69 1.56 3k8xB1 LYS 1982 HD3 0.01 0.07 -0.18 -0.04 1.68 1.54 3k8xB1 LYS 1982 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 3k8xB1 LYS 1982 HE3 -0.00 -0.11 -0.01 -0.04 2.99 2.82 3k8xB1 GLN 1983 H 0.09 0.09 -0.02 -0.55 8.47 8.08 3k8xB1 GLN 1983 HA 0.09 0.19 0.86 -0.75 4.36 4.75 3k8xB1 GLN 1983 HB2 0.19 0.11 -0.19 -0.04 2.15 2.22 3k8xB1 GLN 1983 HB3 0.12 -0.03 -0.06 -0.04 2.02 2.02 3k8xB1 GLN 1983 HG2 0.04 0.28 -0.46 -0.04 2.40 2.21 3k8xB1 GLN 1983 HG3 0.03 0.01 -0.16 -0.04 2.39 2.23 3k8xB1 GLN 1983 HE21 -0.41 -0.06 0.02 -0.04 6.97 6.48 3k8xB1 GLN 1983 HE22 -0.28 0.40 -0.17 -0.04 7.69 7.59 3k8xB1 PRO 1984 HA 0.12 0.18 0.50 -0.51 4.44 4.72 3k8xB1 PRO 1984 HB2 0.07 -0.07 0.06 -0.04 2.28 2.31 3k8xB1 PRO 1984 HB3 0.08 0.01 0.07 -0.04 2.02 2.14 3k8xB1 PRO 1984 HG2 0.06 -0.02 -0.04 -0.04 2.03 1.99 3k8xB1 PRO 1984 HG3 0.08 0.07 0.01 -0.04 2.03 2.14 3k8xB1 PRO 1984 HD2 0.09 0.12 0.20 -0.04 3.68 4.05 3k8xB1 PRO 1984 HD3 0.09 0.17 0.17 -0.04 3.65 4.04 3k8xB1 ILE 1985 H 0.09 0.77 0.34 -0.55 8.25 8.90 3k8xB1 ILE 1985 HA 0.00 0.22 1.04 -0.75 4.18 4.69 3k8xB1 ILE 1985 HB 0.00 -0.07 -0.01 -0.04 1.89 1.77 3k8xB1 ILE 1985 HG12 -0.52 -0.02 -0.07 -0.04 1.49 0.84 3k8xB1 ILE 1985 HG13 -0.03 0.23 -0.34 -0.04 1.21 1.04 3k8xB1 ILE 1985 HG23 -0.04 -0.04 -0.24 -0.04 0.93 0.56 3k8xB1 ILE 1985 HD13 -0.25 -0.03 -0.09 -0.04 0.88 0.47 3k8xB1 ILE 1986 H 0.01 0.79 0.39 -0.55 8.25 8.89 3k8xB1 ILE 1986 HA 0.17 0.23 1.06 -0.75 4.18 4.88 3k8xB1 ILE 1986 HB -0.12 0.01 0.18 -0.04 1.89 1.93 3k8xB1 ILE 1986 HG12 0.14 -0.03 -0.06 -0.04 1.49 1.50 3k8xB1 ILE 1986 HG13 0.07 0.05 -0.38 -0.04 1.21 0.91 3k8xB1 ILE 1986 HG23 -0.47 -0.04 -0.19 -0.04 0.93 0.20 3k8xB1 ILE 1986 HD13 -0.11 -0.02 -0.11 -0.04 0.88 0.60 3k8xB1 ILE 1987 H 0.15 0.80 0.38 -0.55 8.25 9.03 3k8xB1 ILE 1987 HA 0.11 0.18 1.02 -0.75 4.18 4.74 3k8xB1 ILE 1987 HB -0.00 -0.10 0.21 -0.04 1.89 1.96 3k8xB1 ILE 1987 HG12 0.04 0.02 -0.08 -0.04 1.49 1.42 3k8xB1 ILE 1987 HG13 -0.03 0.22 -0.00 -0.04 1.21 1.36 3k8xB1 ILE 1987 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 3k8xB1 ILE 1987 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 3k8xB1 TYR 1988 H 0.19 0.60 0.29 -0.55 8.29 8.81 3k8xB1 TYR 1988 HA 0.23 0.26 0.93 -0.75 4.56 5.23 3k8xB1 TYR 1988 HB2 0.09 0.03 -0.26 -0.04 3.06 2.88 3k8xB1 TYR 1988 HB3 0.08 0.01 0.02 -0.04 2.98 3.05 3k8xB1 TYR 1988 HD2 0.31 0.06 -0.25 -0.04 7.15 7.23 3k8xB1 TYR 1988 HE2 0.48 -0.05 -0.26 -0.04 6.85 6.98 3k8xB1 ILE 1989 H 0.14 0.54 0.28 -0.55 8.25 8.66 3k8xB1 ILE 1989 HA -0.12 0.42 0.76 -0.75 4.18 4.47 3k8xB1 ILE 1989 HB 0.02 -0.20 0.21 -0.04 1.89 1.88 3k8xB1 ILE 1989 HG12 -0.02 0.05 -0.05 -0.04 1.49 1.43 3k8xB1 ILE 1989 HG13 0.01 0.09 0.11 -0.04 1.21 1.38 3k8xB1 ILE 1989 HG23 -0.03 0.09 -0.17 -0.04 0.93 0.78 3k8xB1 ILE 1989 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 3k8xB1 PRO 1990 HA -0.76 0.06 0.31 -0.51 4.44 3.54 3k8xB1 PRO 1990 HB2 -0.58 -0.04 0.06 -0.04 2.28 1.68 3k8xB1 PRO 1990 HB3 -0.40 0.07 0.05 -0.04 2.02 1.70 3k8xB1 PRO 1990 HG2 -0.27 -0.09 -0.07 -0.04 2.03 1.55 3k8xB1 PRO 1990 HG3 -0.25 0.07 -0.03 -0.04 2.03 1.79 3k8xB1 PRO 1990 HD2 -0.21 0.17 0.13 -0.04 3.68 3.73 3k8xB1 PRO 1990 HD3 -0.24 0.30 0.07 -0.04 3.65 3.74 3k8xB1 PRO 1991 HA -0.14 -0.05 0.19 -0.51 4.44 3.93 3k8xB1 PRO 1991 HB2 -0.38 0.14 0.05 -0.04 2.28 2.04 3k8xB1 PRO 1991 HB3 -0.18 -0.09 0.16 -0.04 2.02 1.86 3k8xB1 PRO 1991 HG2 -1.21 0.07 0.14 -0.04 2.03 0.99 3k8xB1 PRO 1991 HG3 -1.13 0.01 0.15 -0.04 2.03 1.01 3k8xB1 PRO 1991 HD2 -1.00 0.15 0.21 -0.04 3.68 3.00 3k8xB1 PRO 1991 HD3 -0.15 0.05 0.18 -0.04 3.65 3.69 3k8xB1 THR 1992 H -0.35 0.05 -0.15 -0.55 8.28 7.27 3k8xB1 THR 1992 HA -0.13 0.40 0.97 -0.75 4.39 4.87 3k8xB1 THR 1992 HB -0.09 -0.01 0.08 -0.04 4.32 4.26 3k8xB1 THR 1992 HG23 -0.21 -0.04 -0.34 -0.04 1.22 0.59 3k8xB1 GLY 1993 H -0.16 0.48 -0.57 -0.55 8.43 7.64 3k8xB1 GLY 1993 HA2 -0.11 0.06 0.26 -0.51 4.01 3.71 3k8xB1 GLY 1993 HA3 -0.15 0.03 0.21 -0.51 4.01 3.58 3k8xB1 GLU 1994 H -0.08 0.21 0.22 -0.55 8.60 8.39 3k8xB1 GLU 1994 HA 0.04 0.35 0.79 -0.75 4.29 4.71 3k8xB1 GLU 1994 HB2 0.04 -0.02 -0.06 -0.04 2.09 2.02 3k8xB1 GLU 1994 HB3 0.00 0.07 -0.20 -0.04 1.99 1.82 3k8xB1 GLU 1994 HG2 -0.04 -0.05 -0.14 -0.04 2.34 2.08 3k8xB1 GLU 1994 HG3 0.02 0.00 -0.40 -0.04 2.34 1.91 3k8xB1 LEU 1995 H 0.17 0.49 0.26 -0.55 8.37 8.74 3k8xB1 LEU 1995 HA 0.18 0.27 0.71 -0.75 4.35 4.76 3k8xB1 LEU 1995 HB2 0.16 0.04 -0.20 -0.04 1.64 1.60 3k8xB1 LEU 1995 HB3 0.54 -0.04 0.05 -0.04 1.64 2.15 3k8xB1 LEU 1995 HG 0.31 -0.08 -0.35 -0.04 1.64 1.49 3k8xB1 LEU 1995 HD13 0.28 0.05 -0.12 -0.04 0.93 1.10 3k8xB1 LEU 1995 HD23 -0.23 0.03 -0.12 -0.04 0.89 0.53 3k8xB1 ARG 1996 H 0.19 0.34 0.08 -0.55 8.46 8.51 3k8xB1 ARG 1996 HA 0.14 0.33 1.07 -0.75 4.34 5.12 3k8xB1 ARG 1996 HB2 0.10 0.19 0.01 -0.04 1.90 2.17 3k8xB1 ARG 1996 HB3 0.08 0.01 -0.09 -0.04 1.80 1.76 3k8xB1 ARG 1996 HG2 0.08 -0.02 -0.29 -0.04 1.67 1.40 3k8xB1 ARG 1996 HG3 0.05 -0.05 -0.07 -0.04 1.67 1.56 3k8xB1 ARG 1996 HD2 0.04 -0.07 -0.50 -0.04 3.22 2.66 3k8xB1 ARG 1996 HD3 0.08 0.07 -0.25 -0.04 3.22 3.08 3k8xB1 GLY 1997 H 0.07 0.45 0.29 -0.55 8.43 8.70 3k8xB1 GLY 1997 HA2 0.06 0.02 0.42 -0.51 4.01 4.00 3k8xB1 GLY 1997 HA3 0.10 0.04 0.46 -0.51 4.01 4.10 3k8xB1 GLY 1998 H 0.16 0.15 0.24 -0.55 8.43 8.43 3k8xB1 GLY 1998 HA2 0.19 0.06 0.34 -0.51 4.01 4.09 3k8xB1 GLY 1998 HA3 0.27 0.03 0.37 -0.51 4.01 4.17 3k8xB1 SER 1999 H 0.27 0.51 -0.18 -0.55 8.46 8.51 3k8xB1 SER 1999 HA 0.44 0.08 0.39 -0.75 4.49 4.65 3k8xB1 SER 1999 HB2 0.11 -0.00 -0.03 -0.04 3.95 3.99 3k8xB1 SER 1999 HB3 0.11 -0.19 -0.12 -0.04 3.93 3.69 3k8xB1 TRP 2000 H 0.41 0.48 -0.50 -0.55 7.97 7.81 3k8xB1 TRP 2000 HA 0.17 0.11 0.41 -0.75 4.62 4.55 3k8xB1 TRP 2000 HB2 0.10 -0.03 -0.26 -0.04 3.23 3.01 3k8xB1 TRP 2000 HB3 0.10 0.13 -0.13 -0.04 3.23 3.29 3k8xB1 TRP 2000 HD1 0.08 -0.01 -0.69 -0.04 7.22 6.55 3k8xB1 TRP 2000 HE1 0.06 0.00 -0.09 -0.04 10.20 10.13 3k8xB1 TRP 2000 HE3 0.08 0.04 -0.09 -0.04 7.59 7.58 3k8xB1 TRP 2000 HZ2 0.05 0.15 -0.07 -0.04 7.44 7.53 3k8xB1 TRP 2000 HZ3 0.06 -0.01 -0.15 -0.04 7.13 6.99 3k8xB1 TRP 2000 HH2 0.05 -0.03 -0.21 -0.04 7.19 6.97 3k8xB1 VAL 2001 H 0.37 0.21 -0.22 -0.55 8.24 8.05 3k8xB1 VAL 2001 HA 0.37 0.04 0.23 -0.75 4.13 4.01 3k8xB1 VAL 2001 HB 0.18 0.09 0.13 -0.04 2.12 2.47 3k8xB1 VAL 2001 HG13 0.09 0.01 -0.14 -0.04 0.97 0.88 3k8xB1 VAL 2001 HG23 0.15 0.02 -0.09 -0.04 0.95 1.00 3k8xB1 VAL 2002 H 0.20 0.32 -0.26 -0.55 8.24 7.95 3k8xB1 VAL 2002 HA 0.04 0.06 0.21 -0.75 4.13 3.67 3k8xB1 VAL 2002 HB -0.11 0.01 0.07 -0.04 2.12 2.05 3k8xB1 VAL 2002 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.91 3k8xB1 VAL 2002 HG23 -0.16 0.01 -0.11 -0.04 0.95 0.65 3k8xB1 VAL 2003 H 0.08 0.36 -0.71 -0.55 8.24 7.42 3k8xB1 VAL 2003 HA 0.02 0.24 0.80 -0.75 4.13 4.44 3k8xB1 VAL 2003 HB 0.01 -0.04 0.12 -0.04 2.12 2.16 3k8xB1 VAL 2003 HG13 0.14 -0.02 -0.18 -0.04 0.97 0.87 3k8xB1 VAL 2003 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 3k8xB1 ASP 2004 H 0.07 0.46 -0.04 -0.55 8.40 8.35 3k8xB1 ASP 2004 HA -0.09 0.12 0.48 -0.75 4.63 4.39 3k8xB1 ASP 2004 HB2 0.37 0.03 0.06 -0.04 2.71 3.13 3k8xB1 ASP 2004 HB3 0.17 -0.03 0.09 -0.04 2.70 2.88 3k8xB1 PRO 2005 HA 0.03 0.11 0.14 -0.51 4.44 4.21 3k8xB1 PRO 2005 HB2 0.05 0.08 -0.12 -0.04 2.28 2.25 3k8xB1 PRO 2005 HB3 0.02 0.02 -0.24 -0.04 2.02 1.78 3k8xB1 PRO 2005 HG2 0.09 0.04 0.03 -0.04 2.03 2.16 3k8xB1 PRO 2005 HG3 0.02 -0.03 0.06 -0.04 2.03 2.03 3k8xB1 PRO 2005 HD2 0.06 0.06 0.23 -0.04 3.68 3.99 3k8xB1 PRO 2005 HD3 -0.08 0.21 0.14 -0.04 3.65 3.87 3k8xB1 THR 2006 H 0.09 0.03 -0.74 -0.55 8.28 7.12 3k8xB1 THR 2006 HA 0.06 0.08 0.35 -0.75 4.39 4.12 3k8xB1 THR 2006 HB 0.11 -0.03 -0.02 -0.04 4.32 4.33 3k8xB1 THR 2006 HG23 0.08 -0.00 -0.14 -0.04 1.22 1.12 3k8xB1 ILE 2007 H 0.06 0.54 -0.28 -0.55 8.25 8.02 3k8xB1 ILE 2007 HA 0.05 -0.00 0.51 -0.75 4.18 3.98 3k8xB1 ILE 2007 HB 0.05 0.14 -0.04 -0.04 1.89 1.99 3k8xB1 ILE 2007 HG12 0.04 -0.09 -0.00 -0.04 1.49 1.40 3k8xB1 ILE 2007 HG13 0.07 -0.12 -0.01 -0.04 1.21 1.10 3k8xB1 ILE 2007 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.81 3k8xB1 ILE 2007 HD13 0.05 0.04 -0.10 -0.04 0.88 0.82 3k8xB1 ASN 2008 H 0.05 0.29 -0.58 -0.55 8.53 7.74 3k8xB1 ASN 2008 HA 0.05 0.08 0.68 -0.75 4.76 4.81 3k8xB1 ASN 2008 HB2 0.07 0.12 -0.40 -0.04 2.88 2.64 3k8xB1 ASN 2008 HB3 0.07 -0.06 -0.04 -0.04 2.79 2.72 3k8xB1 ASN 2008 HD21 0.14 0.31 0.03 -0.04 7.03 7.47 3k8xB1 ASN 2008 HD22 0.15 0.44 0.08 -0.04 7.74 8.37 3k8xB1 ALA 2009 H 0.05 0.17 0.03 -0.55 8.40 8.10 3k8xB1 ALA 2009 HA 0.05 0.27 0.37 -0.75 4.34 4.28 3k8xB1 ALA 2009 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 3k8xB1 ASP 2010 H 0.05 0.06 -0.22 -0.55 8.40 7.74 3k8xB1 ASP 2010 HA 0.04 0.00 0.42 -0.75 4.63 4.33 3k8xB1 ASP 2010 HB2 0.05 0.09 -0.01 -0.04 2.71 2.80 3k8xB1 ASP 2010 HB3 0.04 0.06 -0.04 -0.04 2.70 2.73 3k8xB1 GLN 2011 H 0.07 0.23 -0.32 -0.55 8.47 7.90 3k8xB1 GLN 2011 HA 0.09 0.22 0.95 -0.75 4.36 4.86 3k8xB1 GLN 2011 HB2 0.13 0.04 -0.07 -0.04 2.15 2.20 3k8xB1 GLN 2011 HB3 0.16 0.08 -0.16 -0.04 2.02 2.06 3k8xB1 GLN 2011 HG2 0.10 -0.15 -0.29 -0.04 2.40 2.02 3k8xB1 GLN 2011 HG3 0.17 0.18 -0.33 -0.04 2.39 2.36 3k8xB1 GLN 2011 HE21 0.06 -0.03 -0.14 -0.04 6.97 6.82 3k8xB1 GLN 2011 HE22 0.06 -0.05 -0.18 -0.04 7.69 7.48 3k8xB1 MET 2012 H 0.06 0.47 0.21 -0.55 8.47 8.67 3k8xB1 MET 2012 HA 0.06 0.13 0.67 -0.75 4.52 4.62 3k8xB1 MET 2012 HB2 0.04 0.12 0.11 -0.04 2.15 2.38 3k8xB1 MET 2012 HB3 0.03 -0.09 -0.10 -0.04 2.03 1.83 3k8xB1 MET 2012 HG2 0.01 -0.02 -0.09 -0.04 2.63 2.49 3k8xB1 MET 2012 HG3 0.05 0.06 -0.02 -0.04 2.56 2.61 3k8xB1 MET 2012 HE3 0.01 -0.02 -0.38 -0.04 2.10 1.67 3k8xB1 GLU 2013 H 0.10 0.59 0.39 -0.55 8.60 9.13 3k8xB1 GLU 2013 HA 0.02 0.12 0.74 -0.75 4.29 4.41 3k8xB1 GLU 2013 HB2 0.29 0.05 0.14 -0.04 2.09 2.52 3k8xB1 GLU 2013 HB3 0.01 -0.10 0.02 -0.04 1.99 1.88 3k8xB1 GLU 2013 HG2 0.06 -0.04 0.05 -0.04 2.34 2.37 3k8xB1 GLU 2013 HG3 0.10 0.18 -0.42 -0.04 2.34 2.15 3k8xB1 MET 2014 H -0.12 0.17 0.20 -0.55 8.47 8.17 3k8xB1 MET 2014 HA 0.03 0.27 1.05 -0.75 4.52 5.11 3k8xB1 MET 2014 HB2 -0.13 0.06 0.06 -0.04 2.15 2.10 3k8xB1 MET 2014 HB3 -0.05 0.05 0.23 -0.04 2.03 2.21 3k8xB1 MET 2014 HG2 -0.18 0.10 -0.02 -0.04 2.63 2.50 3k8xB1 MET 2014 HG3 -0.07 -0.08 -0.29 -0.04 2.56 2.08 3k8xB1 MET 2014 HE3 -1.15 0.04 -0.08 -0.04 2.10 0.87 3k8xB1 TYR 2015 H 0.27 0.81 0.46 -0.55 8.29 9.28 3k8xB1 TYR 2015 HA 0.17 0.13 0.96 -0.75 4.56 5.07 3k8xB1 TYR 2015 HB2 0.42 0.02 0.09 -0.04 3.06 3.54 3k8xB1 TYR 2015 HB3 0.23 -0.05 -0.03 -0.04 2.98 3.10 3k8xB1 TYR 2015 HD2 0.14 0.11 -0.12 -0.04 7.15 7.24 3k8xB1 TYR 2015 HE2 0.26 0.05 -0.13 -0.04 6.85 6.99 3k8xB1 ALA 2016 H 0.27 0.46 0.31 -0.55 8.40 8.90 3k8xB1 ALA 2016 HA 0.25 0.15 1.02 -0.75 4.34 5.00 3k8xB1 ALA 2016 HB3 0.18 0.02 -0.01 -0.04 1.41 1.56 3k8xB1 ASP 2017 H 0.11 0.73 0.22 -0.55 8.40 8.91 3k8xB1 ASP 2017 HA 0.30 0.08 0.76 -0.75 4.63 5.03 3k8xB1 ASP 2017 HB2 -0.01 0.14 0.04 -0.04 2.71 2.84 3k8xB1 ASP 2017 HB3 -0.01 0.10 -0.24 -0.04 2.70 2.51 3k8xB1 VAL 2018 H 0.12 0.68 0.42 -0.55 8.24 8.91 3k8xB1 VAL 2018 HA 0.05 0.01 0.52 -0.75 4.13 3.96 3k8xB1 VAL 2018 HB 0.06 0.18 0.16 -0.04 2.12 2.48 3k8xB1 VAL 2018 HG13 0.04 -0.03 0.01 -0.04 0.97 0.94 3k8xB1 VAL 2018 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 3k8xB1 ASN 2019 H 0.03 -0.06 -0.19 -0.55 8.53 7.77 3k8xB1 ASN 2019 HA -0.00 0.21 0.91 -0.75 4.76 5.12 3k8xB1 ASN 2019 HB2 -0.04 -0.18 0.16 -0.04 2.88 2.79 3k8xB1 ASN 2019 HB3 -0.06 0.16 0.26 -0.04 2.79 3.11 3k8xB1 ASN 2019 HD21 0.00 0.01 -0.00 -0.04 7.03 6.99 3k8xB1 ASN 2019 HD22 0.01 -0.10 0.06 -0.04 7.74 7.67 3k8xB1 ALA 2020 H 0.03 0.52 -0.36 -0.55 8.40 8.04 3k8xB1 ALA 2020 HA -0.04 0.31 0.70 -0.75 4.34 4.55 3k8xB1 ALA 2020 HB3 0.02 -0.03 0.01 -0.04 1.41 1.38 3k8xB1 ARG 2021 H 0.03 0.42 0.34 -0.55 8.46 8.69 3k8xB1 ARG 2021 HA 0.06 0.33 0.75 -0.75 4.34 4.73 3k8xB1 ARG 2021 HB2 0.01 0.03 -0.21 -0.04 1.90 1.69 3k8xB1 ARG 2021 HB3 0.03 -0.14 -0.03 -0.04 1.80 1.62 3k8xB1 ARG 2021 HG2 0.02 -0.17 0.06 -0.04 1.67 1.55 3k8xB1 ARG 2021 HG3 0.03 0.43 0.20 -0.04 1.67 2.29 3k8xB1 ARG 2021 HD2 0.00 -0.09 -0.05 -0.04 3.22 3.04 3k8xB1 ARG 2021 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3k8xB1 ALA 2022 H 0.07 0.59 0.27 -0.55 8.40 8.79 3k8xB1 ALA 2022 HA 0.13 0.09 0.63 -0.75 4.34 4.44 3k8xB1 ALA 2022 HB3 0.32 0.01 -0.07 -0.04 1.41 1.63 3k8xB1 GLY 2023 H 0.03 0.48 0.30 -0.55 8.43 8.69 3k8xB1 GLY 2023 HA2 -0.15 0.09 0.29 -0.51 4.01 3.74 3k8xB1 GLY 2023 HA3 -0.04 0.10 0.43 -0.51 4.01 3.99 3k8xB1 VAL 2024 H -0.07 0.20 0.15 -0.55 8.24 7.97 3k8xB1 VAL 2024 HA -0.02 -0.04 0.56 -0.75 4.13 3.87 3k8xB1 VAL 2024 HB -0.03 0.02 0.13 -0.04 2.12 2.19 3k8xB1 VAL 2024 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 3k8xB1 VAL 2024 HG23 -0.07 0.03 0.05 -0.04 0.95 0.91 3k8xB1 LEU 2025 H -0.01 0.14 -0.07 -0.55 8.37 7.88 3k8xB1 LEU 2025 HA 0.02 0.18 0.89 -0.75 4.35 4.69 3k8xB1 LEU 2025 HB2 -0.00 0.00 -0.07 -0.04 1.64 1.53 3k8xB1 LEU 2025 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 3k8xB1 LEU 2025 HG 0.00 -0.08 -0.33 -0.04 1.64 1.20 3k8xB1 LEU 2025 HD13 0.01 0.01 -0.21 -0.04 0.93 0.69 3k8xB1 LEU 2025 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 3k8xB1 GLU 2026 H 0.03 0.11 0.09 -0.55 8.60 8.28 3k8xB1 GLU 2026 HA 0.02 0.23 0.55 -0.75 4.29 4.34 3k8xB1 GLU 2026 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 3k8xB1 GLU 2026 HB3 0.01 -0.12 0.01 -0.04 1.99 1.85 3k8xB1 GLU 2026 HG2 0.01 0.09 0.05 -0.04 2.34 2.45 3k8xB1 GLU 2026 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 3k8xB1 PRO 2027 HA 0.02 0.10 0.35 -0.51 4.44 4.41 3k8xB1 PRO 2027 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 3k8xB1 PRO 2027 HB3 0.03 0.16 0.12 -0.04 2.02 2.28 3k8xB1 PRO 2027 HG2 0.01 0.09 0.06 -0.04 2.03 2.15 3k8xB1 PRO 2027 HG3 0.02 0.10 -0.01 -0.04 2.03 2.09 3k8xB1 PRO 2027 HD2 0.01 0.08 0.16 -0.04 3.68 3.90 3k8xB1 PRO 2027 HD3 0.01 0.22 0.15 -0.04 3.65 3.99 3k8xB1 GLN 2028 H 0.01 0.16 -0.17 -0.55 8.47 7.93 3k8xB1 GLN 2028 HA 0.01 0.08 0.39 -0.75 4.36 4.09 3k8xB1 GLN 2028 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 3k8xB1 GLN 2028 HB3 0.01 -0.04 0.03 -0.04 2.02 1.99 3k8xB1 GLN 2028 HG2 0.01 0.04 -0.03 -0.04 2.40 2.37 3k8xB1 GLN 2028 HG3 0.01 0.00 -0.16 -0.04 2.39 2.20 3k8xB1 GLN 2028 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 3k8xB1 GLN 2028 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 3k8xB1 GLY 2029 H 0.02 0.08 -0.23 -0.55 8.43 7.75 3k8xB1 GLY 2029 HA2 0.02 0.05 0.40 -0.51 4.01 3.97 3k8xB1 GLY 2029 HA3 0.02 0.03 0.24 -0.51 4.01 3.79 3k8xB1 MET 2030 H 0.02 0.51 -0.30 -0.55 8.47 8.15 3k8xB1 MET 2030 HA 0.01 0.02 0.36 -0.75 4.52 4.16 3k8xB1 MET 2030 HB2 -0.01 0.01 -0.07 -0.04 2.15 2.05 3k8xB1 MET 2030 HB3 0.02 0.11 0.08 -0.04 2.03 2.20 3k8xB1 MET 2030 HG2 -0.07 0.04 -0.04 -0.04 2.63 2.52 3k8xB1 MET 2030 HG3 0.03 -0.02 -0.21 -0.04 2.56 2.33 3k8xB1 MET 2030 HE3 -0.06 0.01 -0.02 -0.04 2.10 1.99 3k8xB1 VAL 2031 H 0.04 0.62 -0.16 -0.55 8.24 8.19 3k8xB1 VAL 2031 HA 0.15 -0.02 0.48 -0.75 4.13 3.99 3k8xB1 VAL 2031 HB 0.03 0.10 0.17 -0.04 2.12 2.38 3k8xB1 VAL 2031 HG13 0.03 0.03 -0.10 -0.04 0.97 0.89 3k8xB1 VAL 2031 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 3k8xB1 GLY 2032 H 0.04 0.56 -0.05 -0.55 8.43 8.43 3k8xB1 GLY 2032 HA2 0.04 -0.05 0.25 -0.51 4.01 3.73 3k8xB1 GLY 2032 HA3 0.03 0.03 0.28 -0.51 4.01 3.84 3k8xB1 ILE 2033 H 0.04 0.13 -0.94 -0.55 8.25 6.92 3k8xB1 ILE 2033 HA 0.02 0.18 1.02 -0.75 4.18 4.65 3k8xB1 ILE 2033 HB 0.02 0.04 0.03 -0.04 1.89 1.94 3k8xB1 ILE 2033 HG12 0.02 -0.00 -0.16 -0.04 1.49 1.31 3k8xB1 ILE 2033 HG13 0.02 0.12 -0.18 -0.04 1.21 1.12 3k8xB1 ILE 2033 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 3k8xB1 ILE 2033 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 3k8xB1 LYS 2034 H 0.06 0.49 0.18 -0.55 8.42 8.59 3k8xB1 LYS 2034 HA -0.00 0.19 0.96 -0.75 4.32 4.72 3k8xB1 LYS 2034 HB2 0.04 0.10 0.08 -0.04 1.87 2.05 3k8xB1 LYS 2034 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 3k8xB1 LYS 2034 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.32 3k8xB1 LYS 2034 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 3k8xB1 LYS 2034 HD2 -0.01 0.17 -0.14 -0.04 1.69 1.67 3k8xB1 LYS 2034 HD3 -0.00 -0.03 -0.14 -0.04 1.68 1.46 3k8xB1 LYS 2034 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 3k8xB1 LYS 2034 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 3k8xB1 PHE 2035 H 0.16 0.48 0.11 -0.55 8.34 8.53 3k8xB1 PHE 2035 HA -0.01 0.13 0.69 -0.75 4.62 4.68 3k8xB1 PHE 2035 HB2 0.04 0.02 -0.06 -0.04 3.15 3.10 3k8xB1 PHE 2035 HB3 0.01 -0.07 0.21 -0.04 3.06 3.18 3k8xB1 PHE 2035 HD2 0.02 -0.04 -0.16 -0.04 7.28 7.06 3k8xB1 PHE 2035 HE2 -0.55 0.04 -0.19 -0.04 7.38 6.65 3k8xB1 PHE 2035 HZ -0.29 0.01 -0.08 -0.04 7.32 6.93 3k8xB1 ARG 2036 H 0.08 0.21 -0.18 -0.55 8.46 8.01 3k8xB1 ARG 2036 HA 0.09 0.16 0.66 -0.75 4.34 4.49 3k8xB1 ARG 2036 HB2 0.04 -0.06 -0.05 -0.04 1.90 1.79 3k8xB1 ARG 2036 HB3 0.05 0.18 -0.11 -0.04 1.80 1.88 3k8xB1 ARG 2036 HG2 0.03 -0.01 -0.16 -0.04 1.67 1.49 3k8xB1 ARG 2036 HG3 0.02 -0.12 0.00 -0.04 1.67 1.54 3k8xB1 ARG 2036 HD2 0.02 0.14 -0.02 -0.04 3.22 3.32 3k8xB1 ARG 2036 HD3 0.02 0.30 -0.01 -0.04 3.22 3.49 3k8xB1 ARG 2037 H 0.05 0.23 0.12 -0.55 8.46 8.30 3k8xB1 ARG 2037 HA 0.03 0.04 0.32 -0.75 4.34 3.98 3k8xB1 ARG 2037 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 3k8xB1 ARG 2037 HB3 0.02 0.00 0.02 -0.04 1.80 1.81 3k8xB1 ARG 2037 HG2 0.01 -0.01 -0.10 -0.04 1.67 1.53 3k8xB1 ARG 2037 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 3k8xB1 ARG 2037 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 3k8xB1 ARG 2037 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 3k8xB1 GLU 2038 H 0.02 0.17 0.07 -0.55 8.60 8.32 3k8xB1 GLU 2038 HA 0.01 0.05 0.53 -0.75 4.29 4.13 3k8xB1 GLU 2038 HB2 0.01 -0.00 0.14 -0.04 2.09 2.19 3k8xB1 GLU 2038 HB3 0.01 0.06 0.14 -0.04 1.99 2.15 3k8xB1 GLU 2038 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.21 3k8xB1 GLU 2038 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 3k8xB1 LYS 2039 H 0.03 0.60 -0.00 -0.55 8.42 8.50 3k8xB1 LYS 2039 HA -0.03 0.08 0.55 -0.75 4.32 4.17 3k8xB1 LYS 2039 HB2 -0.08 0.03 0.07 -0.04 1.87 1.85 3k8xB1 LYS 2039 HB3 -0.01 -0.04 -0.09 -0.04 1.79 1.60 3k8xB1 LYS 2039 HG2 -0.51 -0.02 -0.08 -0.04 1.46 0.81 3k8xB1 LYS 2039 HG3 -0.22 -0.01 0.06 -0.04 1.46 1.24 3k8xB1 LYS 2039 HD2 -0.50 0.13 0.13 -0.04 1.69 1.41 3k8xB1 LYS 2039 HD3 -0.76 -0.00 0.04 -0.04 1.68 0.92 3k8xB1 LYS 2039 HE2 -0.20 -0.03 0.03 -0.04 2.99 2.75 3k8xB1 LYS 2039 HE3 -0.15 -0.07 0.03 -0.04 2.99 2.76 3k8xB1 LEU 2040 H 0.13 0.12 -0.64 -0.55 8.37 7.44 3k8xB1 LEU 2040 HA 0.21 0.10 0.47 -0.75 4.35 4.37 3k8xB1 LEU 2040 HB2 0.12 -0.00 -0.18 -0.04 1.64 1.53 3k8xB1 LEU 2040 HB3 0.02 0.11 -0.07 -0.04 1.64 1.66 3k8xB1 LEU 2040 HG -0.01 -0.07 -0.06 -0.04 1.64 1.46 3k8xB1 LEU 2040 HD13 -0.16 0.12 -0.06 -0.04 0.93 0.78 3k8xB1 LEU 2040 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 3k8xB1 LEU 2041 H -0.01 0.28 -0.53 -0.55 8.37 7.57 3k8xB1 LEU 2041 HA -0.25 0.07 0.72 -0.75 4.35 4.14 3k8xB1 LEU 2041 HB2 -0.01 0.18 0.18 -0.04 1.64 1.96 3k8xB1 LEU 2041 HB3 0.01 -0.03 0.02 -0.04 1.64 1.59 3k8xB1 LEU 2041 HG -0.00 0.27 0.03 -0.04 1.64 1.89 3k8xB1 LEU 2041 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 3k8xB1 LEU 2041 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.77 3k8xB1 ASP 2042 H -0.02 0.39 0.04 -0.55 8.40 8.27 3k8xB1 ASP 2042 HA -0.01 0.05 0.42 -0.75 4.63 4.33 3k8xB1 ASP 2042 HB2 -0.02 0.10 0.08 -0.04 2.71 2.83 3k8xB1 ASP 2042 HB3 -0.02 0.00 0.10 -0.04 2.70 2.74 3k8xB1 THR 2043 H -0.03 0.10 -0.84 -0.55 8.28 6.96 3k8xB1 THR 2043 HA 0.03 0.13 0.58 -0.75 4.39 4.38 3k8xB1 THR 2043 HB 0.14 0.04 0.02 -0.04 4.32 4.47 3k8xB1 THR 2043 HG23 0.20 -0.01 -0.11 -0.04 1.22 1.26 3k8xB1 MET 2044 H -0.34 0.32 -0.07 -0.55 8.47 7.84 3k8xB1 MET 2044 HA -0.45 -0.01 0.49 -0.75 4.52 3.80 3k8xB1 MET 2044 HB2 -1.00 0.13 0.14 -0.04 2.15 1.38 3k8xB1 MET 2044 HB3 -0.86 -0.05 0.04 -0.04 2.03 1.11 3k8xB1 MET 2044 HG2 -2.07 -0.08 0.04 -0.04 2.63 0.48 3k8xB1 MET 2044 HG3 -0.96 0.24 0.17 -0.04 2.56 1.96 3k8xB1 MET 2044 HE3 -0.49 0.03 0.02 -0.04 2.10 1.62 3k8xB1 ASN 2045 H -0.26 0.39 -0.36 -0.55 8.53 7.75 3k8xB1 ASN 2045 HA 0.11 0.12 0.42 -0.75 4.76 4.65 3k8xB1 ASN 2045 HB2 0.04 0.02 0.04 -0.04 2.88 2.94 3k8xB1 ASN 2045 HB3 0.01 0.12 0.02 -0.04 2.79 2.90 3k8xB1 ASN 2045 HD21 0.06 -0.03 -0.04 -0.04 7.03 6.97 3k8xB1 ASN 2045 HD22 0.04 0.02 -0.09 -0.04 7.74 7.67 3k8xB1 ARG 2046 H -0.01 0.25 -0.18 -0.55 8.46 7.97 3k8xB1 ARG 2046 HA 0.03 0.08 0.54 -0.75 4.34 4.23 3k8xB1 ARG 2046 HB2 0.01 0.04 0.14 -0.04 1.90 2.06 3k8xB1 ARG 2046 HB3 0.02 0.02 0.11 -0.04 1.80 1.91 3k8xB1 ARG 2046 HG2 0.02 -0.04 0.02 -0.04 1.67 1.62 3k8xB1 ARG 2046 HG3 0.02 0.00 0.05 -0.04 1.67 1.70 3k8xB1 ARG 2046 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 3k8xB1 ARG 2046 HD3 0.01 -0.05 0.02 -0.04 3.22 3.17 3k8xB1 LEU 2047 H 0.03 0.20 -0.42 -0.55 8.37 7.63 3k8xB1 LEU 2047 HA 0.05 0.19 0.79 -0.75 4.35 4.63 3k8xB1 LEU 2047 HB2 0.16 0.23 0.05 -0.04 1.64 2.03 3k8xB1 LEU 2047 HB3 0.13 -0.09 -0.08 -0.04 1.64 1.55 3k8xB1 LEU 2047 HG 0.04 -0.06 -0.06 -0.04 1.64 1.52 3k8xB1 LEU 2047 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 3k8xB1 LEU 2047 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 3k8xB1 ASP 2048 H 0.04 0.69 0.13 -0.55 8.40 8.71 3k8xB1 ASP 2048 HA 0.07 0.11 1.02 -0.75 4.63 5.09 3k8xB1 ASP 2048 HB2 0.15 -0.04 0.03 -0.04 2.71 2.80 3k8xB1 ASP 2048 HB3 0.02 0.06 0.14 -0.04 2.70 2.88 3k8xB1 ASP 2049 H 0.05 0.10 0.14 -0.55 8.40 8.14 3k8xB1 ASP 2049 HA 0.05 0.19 0.25 -0.75 4.63 4.37 3k8xB1 ASP 2049 HB2 0.03 -0.10 0.14 -0.04 2.71 2.75 3k8xB1 ASP 2049 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 3k8xB1 LYS 2050 H 0.05 0.01 -0.03 -0.55 8.42 7.90 3k8xB1 LYS 2050 HA 0.03 0.03 0.33 -0.75 4.32 3.95 3k8xB1 LYS 2050 HB2 0.04 0.01 -0.05 -0.04 1.87 1.83 3k8xB1 LYS 2050 HB3 0.04 -0.04 0.06 -0.04 1.79 1.82 3k8xB1 LYS 2050 HG2 0.08 -0.07 -0.07 -0.04 1.46 1.36 3k8xB1 LYS 2050 HG3 0.14 0.11 -0.21 -0.04 1.46 1.46 3k8xB1 LYS 2050 HD2 0.11 -0.03 -0.07 -0.04 1.69 1.67 3k8xB1 LYS 2050 HD3 0.06 0.03 -0.20 -0.04 1.68 1.53 3k8xB1 LYS 2050 HE2 0.05 0.01 -0.03 -0.04 2.99 2.97 3k8xB1 LYS 2050 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 3k8xB1 TYR 2051 H 0.15 0.21 -0.71 -0.55 8.29 7.39 3k8xB1 TYR 2051 HA -0.02 0.06 0.34 -0.75 4.56 4.19 3k8xB1 TYR 2051 HB2 -0.05 -0.13 0.05 -0.04 3.06 2.89 3k8xB1 TYR 2051 HB3 -0.04 0.26 -0.04 -0.04 2.98 3.12 3k8xB1 TYR 2051 HD2 -0.05 0.00 -0.57 -0.04 7.15 6.49 3k8xB1 TYR 2051 HE2 -0.05 -0.01 -0.14 -0.04 6.85 6.61 3k8xB1 ARG 2080 HA 0.07 -0.05 0.20 -0.75 4.34 3.80 3k8xB1 ARG 2080 HB2 0.11 -0.06 0.06 -0.04 1.90 1.97 3k8xB1 ARG 2080 HB3 0.26 0.05 0.05 -0.04 1.80 2.12 3k8xB1 ARG 2080 HG2 0.06 0.03 0.05 -0.04 1.67 1.77 3k8xB1 ARG 2080 HG3 0.06 -0.05 0.14 -0.04 1.67 1.78 3k8xB1 ARG 2080 HD2 0.16 -0.02 -0.00 -0.04 3.22 3.32 3k8xB1 ARG 2080 HD3 0.28 0.04 -0.03 -0.04 3.22 3.47 3k8xB1 GLU 2081 H 0.03 0.23 -0.00 -0.55 8.60 8.31 3k8xB1 GLU 2081 HA 0.02 0.12 0.89 -0.75 4.29 4.56 3k8xB1 GLU 2081 HB2 0.02 0.06 0.08 -0.04 2.09 2.20 3k8xB1 GLU 2081 HB3 0.02 0.01 0.25 -0.04 1.99 2.23 3k8xB1 GLU 2081 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 3k8xB1 GLU 2081 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 3k8xB1 LEU 2082 H 0.02 0.20 -0.25 -0.55 8.37 7.79 3k8xB1 LEU 2082 HA 0.05 0.21 0.74 -0.75 4.35 4.59 3k8xB1 LEU 2082 HB2 0.14 0.01 0.09 -0.04 1.64 1.83 3k8xB1 LEU 2082 HB3 0.05 0.05 -0.05 -0.04 1.64 1.65 3k8xB1 LEU 2082 HG -0.01 -0.04 -0.21 -0.04 1.64 1.35 3k8xB1 LEU 2082 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 3k8xB1 LEU 2082 HD23 -0.08 -0.03 -0.11 -0.04 0.89 0.63 3k8xB1 LEU 2083 H 0.02 0.10 0.01 -0.55 8.37 7.95 3k8xB1 LEU 2083 HA 0.04 0.01 0.22 -0.75 4.35 3.87 3k8xB1 LEU 2083 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 3k8xB1 LEU 2083 HB3 0.01 0.06 -0.03 -0.04 1.64 1.65 3k8xB1 LEU 2083 HG 0.00 -0.07 0.04 -0.04 1.64 1.58 3k8xB1 LEU 2083 HD13 -0.03 0.03 0.01 -0.04 0.93 0.90 3k8xB1 LEU 2083 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3k8xB1 PRO 2084 HA 0.01 0.09 0.59 -0.51 4.44 4.61 3k8xB1 PRO 2084 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 3k8xB1 PRO 2084 HB3 0.01 0.05 0.06 -0.04 2.02 2.09 3k8xB1 PRO 2084 HG2 0.01 0.10 -0.03 -0.04 2.03 2.07 3k8xB1 PRO 2084 HG3 0.01 0.06 0.01 -0.04 2.03 2.07 3k8xB1 PRO 2084 HD2 0.03 0.06 -0.52 -0.04 3.68 3.21 3k8xB1 PRO 2084 HD3 0.02 0.09 -0.07 -0.04 3.65 3.65 3k8xB1 ILE 2085 H 0.04 0.49 -0.01 -0.55 8.25 8.22 3k8xB1 ILE 2085 HA -0.03 0.09 0.65 -0.75 4.18 4.13 3k8xB1 ILE 2085 HB -0.01 0.09 0.07 -0.04 1.89 2.00 3k8xB1 ILE 2085 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.40 3k8xB1 ILE 2085 HG13 -0.01 0.05 0.01 -0.04 1.21 1.22 3k8xB1 ILE 2085 HG23 -0.08 0.01 0.07 -0.04 0.93 0.88 3k8xB1 ILE 2085 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 3k8xB1 TYR 2086 H 0.13 0.22 -0.19 -0.55 8.29 7.90 3k8xB1 TYR 2086 HA -0.09 0.16 0.83 -0.75 4.56 4.71 3k8xB1 TYR 2086 HB2 -0.07 -0.03 -0.04 -0.04 3.06 2.88 3k8xB1 TYR 2086 HB3 -0.11 0.05 -0.04 -0.04 2.98 2.84 3k8xB1 TYR 2086 HD2 -0.09 -0.01 -0.07 -0.04 7.15 6.95 3k8xB1 TYR 2086 HE2 -0.06 0.02 -0.19 -0.04 6.85 6.58 3k8xB1 GLY 2087 H 0.02 0.43 -0.15 -0.55 8.43 8.18 3k8xB1 GLY 2087 HA2 -0.08 0.08 0.62 -0.51 4.01 4.11 3k8xB1 GLY 2087 HA3 -0.03 0.14 0.33 -0.51 4.01 3.93 3k8xB1 GLN 2088 H -0.05 0.31 -0.10 -0.55 8.47 8.09 3k8xB1 GLN 2088 HA -0.05 0.03 0.39 -0.75 4.36 3.98 3k8xB1 GLN 2088 HB2 -0.07 0.13 0.12 -0.04 2.15 2.29 3k8xB1 GLN 2088 HB3 -0.05 0.00 0.02 -0.04 2.02 1.96 3k8xB1 GLN 2088 HG2 -0.03 0.35 0.21 -0.04 2.40 2.89 3k8xB1 GLN 2088 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.33 3k8xB1 GLN 2088 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 3k8xB1 GLN 2088 HE22 -0.02 0.09 0.03 -0.04 7.69 7.75 3k8xB1 ILE 2089 H -0.15 0.27 -0.45 -0.55 8.25 7.37 3k8xB1 ILE 2089 HA -0.10 0.04 0.45 -0.75 4.18 3.81 3k8xB1 ILE 2089 HB -0.31 0.04 0.15 -0.04 1.89 1.73 3k8xB1 ILE 2089 HG12 -0.26 0.01 0.01 -0.04 1.49 1.21 3k8xB1 ILE 2089 HG13 -0.13 -0.03 0.04 -0.04 1.21 1.04 3k8xB1 ILE 2089 HG23 -0.19 0.00 -0.15 -0.04 0.93 0.55 3k8xB1 ILE 2089 HD13 -0.28 -0.02 0.04 -0.04 0.88 0.59 3k8xB1 SER 2090 H -0.26 0.37 -0.33 -0.55 8.46 7.70 3k8xB1 SER 2090 HA -0.63 0.03 0.36 -0.75 4.49 3.50 3k8xB1 SER 2090 HB2 -0.68 -0.04 0.08 -0.04 3.95 3.27 3k8xB1 SER 2090 HB3 -0.96 0.03 0.13 -0.04 3.93 3.09 3k8xB1 LEU 2091 H -0.09 0.53 -0.21 -0.55 8.37 8.06 3k8xB1 LEU 2091 HA 0.02 -0.03 0.38 -0.75 4.35 3.96 3k8xB1 LEU 2091 HB2 -0.03 0.20 0.18 -0.04 1.64 1.95 3k8xB1 LEU 2091 HB3 -0.00 -0.06 -0.03 -0.04 1.64 1.51 3k8xB1 LEU 2091 HG -0.04 0.25 -0.04 -0.04 1.64 1.77 3k8xB1 LEU 2091 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 3k8xB1 LEU 2091 HD23 0.00 -0.03 -0.15 -0.04 0.89 0.66 3k8xB1 GLN 2092 H -0.00 0.61 -0.02 -0.55 8.47 8.51 3k8xB1 GLN 2092 HA 0.02 -0.01 0.39 -0.75 4.36 4.01 3k8xB1 GLN 2092 HB2 0.00 0.10 0.16 -0.04 2.15 2.37 3k8xB1 GLN 2092 HB3 0.03 0.02 -0.10 -0.04 2.02 1.93 3k8xB1 GLN 2092 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 3k8xB1 GLN 2092 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.33 3k8xB1 GLN 2092 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 3k8xB1 GLN 2092 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 3k8xB1 PHE 2093 H 0.18 0.58 -0.22 -0.55 8.34 8.33 3k8xB1 PHE 2093 HA 0.08 0.02 0.42 -0.75 4.62 4.39 3k8xB1 PHE 2093 HB2 0.07 0.05 0.09 -0.04 3.15 3.32 3k8xB1 PHE 2093 HB3 0.12 0.18 0.14 -0.04 3.06 3.46 3k8xB1 PHE 2093 HD2 0.24 0.00 -0.08 -0.04 7.28 7.41 3k8xB1 PHE 2093 HE2 0.12 -0.01 -0.04 -0.04 7.38 7.41 3k8xB1 PHE 2093 HZ 0.12 -0.01 -0.03 -0.04 7.32 7.36 3k8xB1 ALA 2094 H 0.21 0.51 -0.16 -0.55 8.40 8.42 3k8xB1 ALA 2094 HA -0.01 0.03 0.43 -0.75 4.34 4.04 3k8xB1 ALA 2094 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 3k8xB1 ASP 2095 H 0.05 0.63 -0.00 -0.55 8.40 8.54 3k8xB1 ASP 2095 HA 0.03 -0.02 0.34 -0.75 4.63 4.22 3k8xB1 ASP 2095 HB2 0.02 -0.06 0.09 -0.04 2.71 2.72 3k8xB1 ASP 2095 HB3 0.02 0.09 0.12 -0.04 2.70 2.89 3k8xB1 LEU 2096 H 0.02 0.36 -0.67 -0.55 8.37 7.54 3k8xB1 LEU 2096 HA -0.03 0.04 0.45 -0.75 4.35 4.06 3k8xB1 LEU 2096 HB2 -0.13 0.21 0.14 -0.04 1.64 1.81 3k8xB1 LEU 2096 HB3 -0.15 -0.07 0.08 -0.04 1.64 1.46 3k8xB1 LEU 2096 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 3k8xB1 LEU 2096 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 3k8xB1 LEU 2096 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.81 3k8xB1 HIS 2097 H 0.16 0.48 -0.22 -0.55 8.41 8.29 3k8xB1 HIS 2097 HA -0.09 0.08 0.77 -0.75 4.63 4.63 3k8xB1 HIS 2097 HB2 -0.07 0.13 0.13 -0.04 3.26 3.41 3k8xB1 HIS 2097 HB3 -0.08 -0.08 0.10 -0.04 3.20 3.11 3k8xB1 HIS 2097 HD2 -0.08 -0.03 0.04 -0.04 6.97 6.85 3k8xB1 HIS 2097 HE1 -1.03 -0.04 -0.07 -0.04 7.75 6.57 3k8xB1 ASP 2098 H 0.05 0.29 -0.30 -0.55 8.40 7.89 3k8xB1 ASP 2098 HA 0.02 0.28 0.39 -0.75 4.63 4.57 3k8xB1 ASP 2098 HB2 0.03 0.14 0.15 -0.04 2.71 2.99 3k8xB1 ASP 2098 HB3 0.03 -0.22 0.19 -0.04 2.70 2.66 3k8xB1 ARG 2099 H 0.01 0.23 -0.52 -0.55 8.46 7.63 3k8xB1 ARG 2099 HA 0.03 0.32 0.49 -0.75 4.34 4.42 3k8xB1 ARG 2099 HB2 -0.01 -0.10 0.02 -0.04 1.90 1.78 3k8xB1 ARG 2099 HB3 0.01 -0.05 0.12 -0.04 1.80 1.83 3k8xB1 ARG 2099 HG2 -0.01 0.01 -0.13 -0.04 1.67 1.50 3k8xB1 ARG 2099 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.65 3k8xB1 ARG 2099 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 3k8xB1 ARG 2099 HD3 0.01 0.09 -0.10 -0.04 3.22 3.18 3k8xB1 SER 2100 H 0.05 0.36 0.18 -0.55 8.46 8.50 3k8xB1 SER 2100 HA 0.10 0.07 0.32 -0.75 4.49 4.23 3k8xB1 SER 2100 HB2 0.09 -0.05 -0.02 -0.04 3.95 3.92 3k8xB1 SER 2100 HB3 0.09 0.22 -0.01 -0.04 3.93 4.19 3k8xB1 SER 2101 H 0.02 0.13 -0.22 -0.55 8.46 7.84 3k8xB1 SER 2101 HA 0.02 0.05 0.41 -0.75 4.49 4.22 3k8xB1 SER 2101 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 3k8xB1 SER 2101 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.91 3k8xB1 ARG 2102 H 0.01 0.25 -0.24 -0.55 8.46 7.92 3k8xB1 ARG 2102 HA -0.01 0.05 0.51 -0.75 4.34 4.13 3k8xB1 ARG 2102 HB2 -0.03 -0.02 0.14 -0.04 1.90 1.95 3k8xB1 ARG 2102 HB3 -0.01 0.19 0.15 -0.04 1.80 2.10 3k8xB1 ARG 2102 HG2 -0.02 -0.03 -0.14 -0.04 1.67 1.43 3k8xB1 ARG 2102 HG3 -0.02 -0.07 0.08 -0.04 1.67 1.62 3k8xB1 ARG 2102 HD2 -0.03 -0.03 0.16 -0.04 3.22 3.28 3k8xB1 ARG 2102 HD3 0.01 0.14 0.12 -0.04 3.22 3.45 3k8xB1 MET 2103 H 0.04 0.36 -0.17 -0.55 8.47 8.16 3k8xB1 MET 2103 HA 0.04 0.02 0.38 -0.75 4.52 4.20 3k8xB1 MET 2103 HB2 0.11 0.15 0.12 -0.04 2.15 2.49 3k8xB1 MET 2103 HB3 0.18 -0.05 -0.16 -0.04 2.03 1.96 3k8xB1 MET 2103 HG2 0.19 -0.02 -0.13 -0.04 2.63 2.63 3k8xB1 MET 2103 HG3 0.07 0.06 -0.11 -0.04 2.56 2.54 3k8xB1 MET 2103 HE3 0.21 -0.01 -0.12 -0.04 2.10 2.14 3k8xB1 VAL 2104 H 0.05 0.53 -0.17 -0.55 8.24 8.10 3k8xB1 VAL 2104 HA 0.05 0.06 0.40 -0.75 4.13 3.89 3k8xB1 VAL 2104 HB 0.03 0.10 0.16 -0.04 2.12 2.36 3k8xB1 VAL 2104 HG13 0.02 0.01 -0.11 -0.04 0.97 0.84 3k8xB1 VAL 2104 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 3k8xB1 ALA 2105 H 0.02 0.49 -0.06 -0.55 8.40 8.30 3k8xB1 ALA 2105 HA 0.01 0.01 0.37 -0.75 4.34 3.98 3k8xB1 ALA 2105 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.48 3k8xB1 LYS 2106 H 0.01 0.55 -0.25 -0.55 8.42 8.18 3k8xB1 LYS 2106 HA 0.00 0.10 0.70 -0.75 4.32 4.37 3k8xB1 LYS 2106 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 3k8xB1 LYS 2106 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 3k8xB1 LYS 2106 HG2 -0.01 0.19 0.01 -0.04 1.46 1.61 3k8xB1 LYS 2106 HG3 -0.03 -0.09 -0.03 -0.04 1.46 1.27 3k8xB1 LYS 2106 HD2 -0.01 0.10 -0.16 -0.04 1.69 1.58 3k8xB1 LYS 2106 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 3k8xB1 LYS 2106 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 3k8xB1 LYS 2106 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 3k8xB1 GLY 2107 H 0.03 0.39 -0.37 -0.55 8.43 7.94 3k8xB1 GLY 2107 HA2 0.04 0.09 0.34 -0.51 4.01 3.97 3k8xB1 GLY 2107 HA3 0.03 0.01 0.42 -0.51 4.01 3.96 3k8xB1 VAL 2108 H 0.08 0.38 -0.04 -0.55 8.24 8.11 3k8xB1 VAL 2108 HA 0.14 0.20 0.75 -0.75 4.13 4.47 3k8xB1 VAL 2108 HB 0.34 -0.06 0.05 -0.04 2.12 2.42 3k8xB1 VAL 2108 HG13 0.01 0.00 -0.18 -0.04 0.97 0.77 3k8xB1 VAL 2108 HG23 0.16 0.02 -0.13 -0.04 0.95 0.95 3k8xB1 ILE 2109 H 0.10 0.21 -0.14 -0.55 8.25 7.86 3k8xB1 ILE 2109 HA 0.03 0.19 0.77 -0.75 4.18 4.42 3k8xB1 ILE 2109 HB 0.02 0.07 -0.08 -0.04 1.89 1.86 3k8xB1 ILE 2109 HG12 0.10 -0.03 -0.44 -0.04 1.49 1.07 3k8xB1 ILE 2109 HG13 0.04 0.02 -0.63 -0.04 1.21 0.60 3k8xB1 ILE 2109 HG23 0.26 -0.02 -0.38 -0.04 0.93 0.75 3k8xB1 ILE 2109 HD13 0.12 0.02 -0.27 -0.04 0.88 0.71 3k8xB1 SER 2110 H -0.31 0.84 0.37 -0.55 8.46 8.81 3k8xB1 SER 2110 HA -0.04 0.14 0.65 -0.75 4.49 4.48 3k8xB1 SER 2110 HB2 -0.80 0.01 0.12 -0.04 3.95 3.23 3k8xB1 SER 2110 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 3k8xB1 LYS 2111 H -0.12 0.25 0.19 -0.55 8.42 8.18 3k8xB1 LYS 2111 HA 0.04 0.12 0.54 -0.75 4.32 4.26 3k8xB1 LYS 2111 HB2 0.23 -0.07 -0.11 -0.04 1.87 1.88 3k8xB1 LYS 2111 HB3 -0.06 0.13 -0.03 -0.04 1.79 1.79 3k8xB1 LYS 2111 HG2 0.04 0.05 0.15 -0.04 1.46 1.66 3k8xB1 LYS 2111 HG3 0.16 0.05 -0.33 -0.04 1.46 1.29 3k8xB1 LYS 2111 HD2 -0.32 -0.06 -0.06 -0.04 1.69 1.22 3k8xB1 LYS 2111 HD3 -0.09 -0.03 0.02 -0.04 1.68 1.55 3k8xB1 LYS 2111 HE2 0.35 -0.00 -0.02 -0.04 2.99 3.27 3k8xB1 LYS 2111 HE3 0.15 -0.05 0.02 -0.04 2.99 3.06 3k8xB1 GLU 2112 H 0.03 0.15 0.13 -0.55 8.60 8.36 3k8xB1 GLU 2112 HA 0.13 0.31 0.95 -0.75 4.29 4.92 3k8xB1 GLU 2112 HB2 0.08 0.04 0.01 -0.04 2.09 2.17 3k8xB1 GLU 2112 HB3 0.07 0.00 0.01 -0.04 1.99 2.02 3k8xB1 GLU 2112 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 3k8xB1 GLU 2112 HG3 0.02 -0.02 -0.14 -0.04 2.34 2.15 3k8xB1 LEU 2113 H 0.14 0.57 0.31 -0.55 8.37 8.84 3k8xB1 LEU 2113 HA -0.11 0.23 0.89 -0.75 4.35 4.60 3k8xB1 LEU 2113 HB2 0.03 -0.04 -0.21 -0.04 1.64 1.38 3k8xB1 LEU 2113 HB3 -0.25 -0.02 -0.06 -0.04 1.64 1.27 3k8xB1 LEU 2113 HG -0.11 -0.01 -0.59 -0.04 1.64 0.89 3k8xB1 LEU 2113 HD13 -0.73 0.01 -0.19 -0.04 0.93 -0.02 3k8xB1 LEU 2113 HD23 -1.08 0.05 -0.14 -0.04 0.89 -0.31 3k8xB1 GLU 2114 H -0.04 0.26 0.11 -0.55 8.60 8.39 3k8xB1 GLU 2114 HA 0.13 0.09 1.04 -0.75 4.29 4.81 3k8xB1 GLU 2114 HB2 0.02 -0.01 0.13 -0.04 2.09 2.20 3k8xB1 GLU 2114 HB3 0.07 0.01 0.08 -0.04 1.99 2.10 3k8xB1 GLU 2114 HG2 0.04 0.04 -0.08 -0.04 2.34 2.29 3k8xB1 GLU 2114 HG3 0.00 0.02 -0.08 -0.04 2.34 2.25 3k8xB1 TRP 2115 H 0.36 0.17 0.15 -0.55 7.97 8.10 3k8xB1 TRP 2115 HA 0.18 0.08 0.36 -0.75 4.62 4.49 3k8xB1 TRP 2115 HB2 0.04 -0.02 0.21 -0.04 3.23 3.43 3k8xB1 TRP 2115 HB3 0.01 -0.02 0.19 -0.04 3.23 3.37 3k8xB1 TRP 2115 HD1 -0.05 0.01 -0.05 -0.04 7.22 7.09 3k8xB1 TRP 2115 HE1 -0.03 0.84 0.13 -0.04 10.20 11.09 3k8xB1 TRP 2115 HE3 0.32 -0.07 0.05 -0.04 7.59 7.84 3k8xB1 TRP 2115 HZ2 0.13 0.06 0.08 -0.04 7.44 7.67 3k8xB1 TRP 2115 HZ3 0.26 0.03 -0.02 -0.04 7.13 7.37 3k8xB1 TRP 2115 HH2 0.07 0.05 0.01 -0.04 7.19 7.28 3k8xB1 THR 2116 H 0.14 0.08 -0.13 -0.55 8.28 7.82 3k8xB1 THR 2116 HA -0.28 0.19 0.27 -0.75 4.39 3.82 3k8xB1 THR 2116 HB -0.05 0.09 0.16 -0.04 4.32 4.48 3k8xB1 THR 2116 HG23 0.08 0.02 0.08 -0.04 1.22 1.36 3k8xB1 GLU 2117 H -0.03 0.30 -0.34 -0.55 8.60 7.98 3k8xB1 GLU 2117 HA -0.04 0.19 0.90 -0.75 4.29 4.59 3k8xB1 GLU 2117 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 3k8xB1 GLU 2117 HB3 0.01 -0.01 0.17 -0.04 1.99 2.12 3k8xB1 GLU 2117 HG2 -0.01 -0.09 -0.04 -0.04 2.34 2.17 3k8xB1 GLU 2117 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 3k8xB1 ALA 2118 H -0.18 0.79 -0.02 -0.55 8.40 8.44 3k8xB1 ALA 2118 HA -0.25 -0.01 0.27 -0.75 4.34 3.59 3k8xB1 ALA 2118 HB3 -0.07 0.00 0.04 -0.04 1.41 1.35 3k8xB1 ARG 2119 H -0.20 0.19 -0.08 -0.55 8.46 7.82 3k8xB1 ARG 2119 HA -0.02 0.07 0.44 -0.75 4.34 4.07 3k8xB1 ARG 2119 HB2 -0.18 0.07 0.14 -0.04 1.90 1.89 3k8xB1 ARG 2119 HB3 -0.09 0.05 0.10 -0.04 1.80 1.82 3k8xB1 ARG 2119 HG2 0.03 0.07 -0.12 -0.04 1.67 1.60 3k8xB1 ARG 2119 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.64 3k8xB1 ARG 2119 HD2 -0.07 0.23 -0.04 -0.04 3.22 3.30 3k8xB1 ARG 2119 HD3 -0.09 0.02 -0.10 -0.04 3.22 3.01 3k8xB1 ARG 2120 H 0.07 0.14 -0.20 -0.55 8.46 7.92 3k8xB1 ARG 2120 HA 0.48 0.09 0.33 -0.75 4.34 4.49 3k8xB1 ARG 2120 HB2 0.22 0.04 0.09 -0.04 1.90 2.22 3k8xB1 ARG 2120 HB3 0.56 -0.06 0.02 -0.04 1.80 2.28 3k8xB1 ARG 2120 HG2 0.27 -0.01 0.06 -0.04 1.67 1.95 3k8xB1 ARG 2120 HG3 0.10 0.14 0.14 -0.04 1.67 2.00 3k8xB1 ARG 2120 HD2 0.05 -0.03 0.01 -0.04 3.22 3.21 3k8xB1 ARG 2120 HD3 0.19 -0.05 -0.01 -0.04 3.22 3.30 3k8xB1 PHE 2121 H 0.11 0.44 -0.15 -0.55 8.34 8.19 3k8xB1 PHE 2121 HA 0.00 -0.00 0.42 -0.75 4.62 4.29 3k8xB1 PHE 2121 HB2 -0.19 -0.03 0.08 -0.04 3.15 2.97 3k8xB1 PHE 2121 HB3 -0.52 0.05 0.14 -0.04 3.06 2.69 3k8xB1 PHE 2121 HD2 -1.00 -0.00 -0.06 -0.04 7.28 6.17 3k8xB1 PHE 2121 HE2 -0.58 0.02 -0.07 -0.04 7.38 6.71 3k8xB1 PHE 2121 HZ 0.08 0.05 -0.08 -0.04 7.32 7.34 3k8xB1 PHE 2122 H -0.12 0.93 0.04 -0.55 8.34 8.64 3k8xB1 PHE 2122 HA -0.41 -0.01 0.35 -0.75 4.62 3.79 3k8xB1 PHE 2122 HB2 -0.09 0.12 0.08 -0.04 3.15 3.22 3k8xB1 PHE 2122 HB3 -0.08 0.02 -0.03 -0.04 3.06 2.92 3k8xB1 PHE 2122 HD2 -0.25 -0.01 -0.09 -0.04 7.28 6.90 3k8xB1 PHE 2122 HE2 -1.10 -0.02 -0.13 -0.04 7.38 6.09 3k8xB1 PHE 2122 HZ -0.60 -0.03 -0.15 -0.04 7.32 6.49 3k8xB1 PHE 2123 H 0.15 0.64 -0.15 -0.55 8.34 8.43 3k8xB1 PHE 2123 HA -0.15 0.07 0.35 -0.75 4.62 4.14 3k8xB1 PHE 2123 HB2 -0.10 0.04 0.08 -0.04 3.15 3.14 3k8xB1 PHE 2123 HB3 -0.29 0.06 0.14 -0.04 3.06 2.94 3k8xB1 PHE 2123 HD2 -1.40 0.08 -0.12 -0.04 7.28 5.79 3k8xB1 PHE 2123 HE2 -1.65 0.07 0.04 -0.04 7.38 5.80 3k8xB1 PHE 2123 HZ -0.63 0.03 0.03 -0.04 7.32 6.72 3k8xB1 TRP 2124 H -0.04 0.41 -0.22 -0.55 7.97 7.57 3k8xB1 TRP 2124 HA -0.58 0.09 0.38 -0.75 4.62 3.75 3k8xB1 TRP 2124 HB2 -0.26 0.12 0.11 -0.04 3.23 3.16 3k8xB1 TRP 2124 HB3 -0.27 -0.16 -0.12 -0.04 3.23 2.64 3k8xB1 TRP 2124 HD1 -0.29 0.23 0.09 -0.04 7.22 7.21 3k8xB1 TRP 2124 HE1 -3.29 -0.03 -0.01 -0.04 10.20 6.83 3k8xB1 TRP 2124 HE3 -0.31 -0.00 0.00 -0.04 7.59 7.24 3k8xB1 TRP 2124 HZ2 -0.55 -0.02 -0.00 -0.04 7.44 6.82 3k8xB1 TRP 2124 HZ3 -0.18 0.03 -0.02 -0.04 7.13 6.93 3k8xB1 TRP 2124 HH2 -0.08 0.03 -0.00 -0.04 7.19 7.10 3k8xB1 ARG 2125 H -0.31 0.55 -0.05 -0.55 8.46 8.09 3k8xB1 ARG 2125 HA -0.13 -0.01 0.51 -0.75 4.34 3.95 3k8xB1 ARG 2125 HB2 -0.87 -0.02 0.08 -0.04 1.90 1.05 3k8xB1 ARG 2125 HB3 -0.32 0.05 0.10 -0.04 1.80 1.59 3k8xB1 ARG 2125 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 3k8xB1 ARG 2125 HG3 0.02 0.06 -0.16 -0.04 1.67 1.55 3k8xB1 ARG 2125 HD2 -0.01 -0.03 0.09 -0.04 3.22 3.23 3k8xB1 ARG 2125 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 3k8xB1 LEU 2126 H -0.15 0.82 -0.11 -0.55 8.37 8.38 3k8xB1 LEU 2126 HA -0.04 0.03 0.33 -0.75 4.35 3.91 3k8xB1 LEU 2126 HB2 -0.03 -0.05 0.04 -0.04 1.64 1.55 3k8xB1 LEU 2126 HB3 -0.13 0.09 0.13 -0.04 1.64 1.69 3k8xB1 LEU 2126 HG -0.08 0.01 -0.19 -0.04 1.64 1.34 3k8xB1 LEU 2126 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 3k8xB1 LEU 2126 HD23 0.01 0.01 -0.12 -0.04 0.89 0.76 3k8xB1 ARG 2127 H -0.42 0.58 -0.03 -0.55 8.46 8.04 3k8xB1 ARG 2127 HA -0.23 0.06 0.40 -0.75 4.34 3.82 3k8xB1 ARG 2127 HB2 -0.94 0.07 0.16 -0.04 1.90 1.15 3k8xB1 ARG 2127 HB3 -0.58 -0.02 0.18 -0.04 1.80 1.34 3k8xB1 ARG 2127 HG2 -0.16 -0.07 -0.11 -0.04 1.67 1.29 3k8xB1 ARG 2127 HG3 -0.20 -0.01 0.04 -0.04 1.67 1.46 3k8xB1 ARG 2127 HD2 -0.37 0.05 0.02 -0.04 3.22 2.87 3k8xB1 ARG 2127 HD3 -1.19 -0.00 0.01 -0.04 3.22 2.00 3k8xB1 ARG 2128 H -0.09 0.54 -0.26 -0.55 8.46 8.10 3k8xB1 ARG 2128 HA 0.02 -0.03 0.49 -0.75 4.34 4.06 3k8xB1 ARG 2128 HB2 0.03 0.07 0.20 -0.04 1.90 2.16 3k8xB1 ARG 2128 HB3 -0.01 0.09 0.22 -0.04 1.80 2.06 3k8xB1 ARG 2128 HG2 0.03 -0.05 -0.01 -0.04 1.67 1.60 3k8xB1 ARG 2128 HG3 0.01 -0.06 0.04 -0.04 1.67 1.61 3k8xB1 ARG 2128 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.10 3k8xB1 ARG 2128 HD3 0.04 0.09 -0.33 -0.04 3.22 2.98 3k8xB1 ARG 2129 H -0.02 0.66 -0.06 -0.55 8.46 8.49 3k8xB1 ARG 2129 HA 0.05 -0.02 0.48 -0.75 4.34 4.09 3k8xB1 ARG 2129 HB2 0.03 0.08 0.19 -0.04 1.90 2.15 3k8xB1 ARG 2129 HB3 0.06 -0.01 0.09 -0.04 1.80 1.89 3k8xB1 ARG 2129 HG2 0.04 0.03 0.10 -0.04 1.67 1.79 3k8xB1 ARG 2129 HG3 0.05 -0.07 -0.07 -0.04 1.67 1.54 3k8xB1 ARG 2129 HD2 0.08 -0.05 -0.01 -0.04 3.22 3.20 3k8xB1 ARG 2129 HD3 0.12 -0.07 -0.04 -0.04 3.22 3.19 3k8xB1 LEU 2130 H -0.00 0.72 -0.00 -0.55 8.37 8.54 3k8xB1 LEU 2130 HA 0.06 0.04 0.50 -0.75 4.35 4.19 3k8xB1 LEU 2130 HB2 -0.03 0.07 0.19 -0.04 1.64 1.83 3k8xB1 LEU 2130 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 3k8xB1 LEU 2130 HG -0.00 0.05 0.11 -0.04 1.64 1.75 3k8xB1 LEU 2130 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 3k8xB1 LEU 2130 HD23 0.04 0.00 0.10 -0.04 0.89 0.99 3k8xB1 ASN 2131 H 0.04 0.54 -0.07 -0.55 8.53 8.49 3k8xB1 ASN 2131 HA 0.15 0.03 0.47 -0.75 4.76 4.66 3k8xB1 ASN 2131 HB2 0.08 0.05 0.15 -0.04 2.88 3.12 3k8xB1 ASN 2131 HB3 0.13 -0.07 0.03 -0.04 2.79 2.84 3k8xB1 ASN 2131 HD21 -0.01 -0.07 0.00 -0.04 7.03 6.92 3k8xB1 ASN 2131 HD22 0.02 -0.08 0.08 -0.04 7.74 7.72 3k8xB1 GLU 2132 H 0.10 0.55 -0.12 -0.55 8.60 8.59 3k8xB1 GLU 2132 HA 0.16 0.00 0.57 -0.75 4.29 4.27 3k8xB1 GLU 2132 HB2 0.08 0.15 0.18 -0.04 2.09 2.45 3k8xB1 GLU 2132 HB3 0.07 -0.07 0.03 -0.04 1.99 1.97 3k8xB1 GLU 2132 HG2 0.20 -0.05 0.00 -0.04 2.34 2.45 3k8xB1 GLU 2132 HG3 0.12 0.10 0.04 -0.04 2.34 2.56 3k8xB1 GLU 2133 H 0.10 0.69 -0.01 -0.55 8.60 8.84 3k8xB1 GLU 2133 HA 0.05 -0.02 0.48 -0.75 4.29 4.05 3k8xB1 GLU 2133 HB2 0.09 0.12 0.25 -0.04 2.09 2.51 3k8xB1 GLU 2133 HB3 0.07 0.01 0.02 -0.04 1.99 2.05 3k8xB1 GLU 2133 HG2 0.07 0.12 0.07 -0.04 2.34 2.55 3k8xB1 GLU 2133 HG3 0.07 0.01 0.05 -0.04 2.34 2.43 3k8xB1 TYR 2134 H 0.23 0.55 -0.13 -0.55 8.29 8.39 3k8xB1 TYR 2134 HA 0.03 0.04 0.47 -0.75 4.56 4.36 3k8xB1 TYR 2134 HB2 0.05 0.03 0.15 -0.04 3.06 3.25 3k8xB1 TYR 2134 HB3 0.10 0.14 0.23 -0.04 2.98 3.40 3k8xB1 TYR 2134 HD2 0.11 0.08 0.00 -0.04 7.15 7.31 3k8xB1 TYR 2134 HE2 0.06 -0.01 0.00 -0.04 6.85 6.86 3k8xB1 LEU 2135 H 0.22 0.43 -0.17 -0.55 8.37 8.30 3k8xB1 LEU 2135 HA -0.07 0.01 0.47 -0.75 4.35 4.00 3k8xB1 LEU 2135 HB2 0.15 0.10 0.16 -0.04 1.64 2.01 3k8xB1 LEU 2135 HB3 0.16 -0.05 0.02 -0.04 1.64 1.73 3k8xB1 LEU 2135 HG 0.44 0.15 0.08 -0.04 1.64 2.28 3k8xB1 LEU 2135 HD13 0.39 -0.02 -0.02 -0.04 0.93 1.24 3k8xB1 LEU 2135 HD23 0.41 -0.02 -0.02 -0.04 0.89 1.23 3k8xB1 ILE 2136 H 0.01 0.53 -0.20 -0.55 8.25 8.04 3k8xB1 ILE 2136 HA -0.06 -0.03 0.45 -0.75 4.18 3.79 3k8xB1 ILE 2136 HB -0.01 0.23 0.22 -0.04 1.89 2.29 3k8xB1 ILE 2136 HG12 -0.05 -0.14 -0.06 -0.04 1.49 1.20 3k8xB1 ILE 2136 HG13 -0.03 0.11 0.03 -0.04 1.21 1.28 3k8xB1 ILE 2136 HG23 -0.04 -0.03 -0.09 -0.04 0.93 0.74 3k8xB1 ILE 2136 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.76 3k8xB1 LYS 2137 H -0.07 0.64 -0.02 -0.55 8.42 8.42 3k8xB1 LYS 2137 HA -0.15 -0.03 0.45 -0.75 4.32 3.84 3k8xB1 LYS 2137 HB2 -0.10 0.09 0.23 -0.04 1.87 2.05 3k8xB1 LYS 2137 HB3 -0.15 -0.02 0.07 -0.04 1.79 1.65 3k8xB1 LYS 2137 HG2 -0.06 -0.06 0.06 -0.04 1.46 1.35 3k8xB1 LYS 2137 HG3 -0.03 0.01 0.08 -0.04 1.46 1.48 3k8xB1 LYS 2137 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 3k8xB1 LYS 2137 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 3k8xB1 LYS 2137 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.95 3k8xB1 LYS 2137 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 3k8xB1 ARG 2138 H -0.29 0.63 -0.01 -0.55 8.46 8.24 3k8xB1 ARG 2138 HA -0.16 -0.01 0.45 -0.75 4.34 3.87 3k8xB1 ARG 2138 HB2 -0.26 0.08 0.16 -0.04 1.90 1.83 3k8xB1 ARG 2138 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.67 3k8xB1 ARG 2138 HG2 -0.11 0.00 0.07 -0.04 1.67 1.60 3k8xB1 ARG 2138 HG3 -0.60 0.07 0.08 -0.04 1.67 1.18 3k8xB1 ARG 2138 HD2 -0.17 -0.02 0.01 -0.04 3.22 3.00 3k8xB1 ARG 2138 HD3 -0.40 -0.00 -0.01 -0.04 3.22 2.76 3k8xB1 LEU 2139 H -0.07 0.42 -0.41 -0.55 8.37 7.76 3k8xB1 LEU 2139 HA 0.07 0.05 0.45 -0.75 4.35 4.17 3k8xB1 LEU 2139 HB2 0.02 0.09 0.12 -0.04 1.64 1.84 3k8xB1 LEU 2139 HB3 -0.04 0.03 0.13 -0.04 1.64 1.72 3k8xB1 LEU 2139 HG 0.02 -0.01 -0.02 -0.04 1.64 1.59 3k8xB1 LEU 2139 HD13 0.23 -0.01 0.01 -0.04 0.93 1.11 3k8xB1 LEU 2139 HD23 -0.13 -0.05 0.03 -0.04 0.89 0.70 3k8xB1 SER 2140 H -0.11 0.55 -0.05 -0.55 8.46 8.31 3k8xB1 SER 2140 HA -0.03 -0.07 0.45 -0.75 4.49 4.09 3k8xB1 SER 2140 HB2 -0.21 0.23 0.19 -0.04 3.95 4.12 3k8xB1 SER 2140 HB3 -0.07 -0.12 0.04 -0.04 3.93 3.74 3k8xB1 HIS 2141 H -0.14 0.33 -0.39 -0.55 8.41 7.66 3k8xB1 HIS 2141 HA -0.00 -0.10 0.39 -0.75 4.63 4.17 3k8xB1 HIS 2141 HB2 -0.01 0.27 0.22 -0.04 3.26 3.71 3k8xB1 HIS 2141 HB3 -0.00 -0.12 0.09 -0.04 3.20 3.12 3k8xB1 HIS 2141 HD2 -0.01 -0.05 -0.06 -0.04 6.97 6.81 3k8xB1 HIS 2141 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 3k8xB1 GLN 2142 H 0.08 0.36 0.33 -0.55 8.47 8.70 3k8xB1 GLN 2142 HA 0.04 -0.10 0.34 -0.75 4.36 3.89 3k8xB1 GLN 2142 HB2 0.04 -0.23 0.12 -0.04 2.15 2.04 3k8xB1 GLN 2142 HB3 0.06 0.28 0.42 -0.04 2.02 2.74 3k8xB1 GLN 2142 HG2 0.06 0.36 -0.38 -0.04 2.40 2.39 3k8xB1 GLN 2142 HG3 0.04 0.01 -0.20 -0.04 2.39 2.20 3k8xB1 GLN 2142 HE21 0.04 -0.13 0.01 -0.04 6.97 6.85 3k8xB1 GLN 2142 HE22 0.03 0.12 -0.02 -0.04 7.69 7.77 3k8xB1 VAL 2143 H 0.02 0.09 0.14 -0.55 8.24 7.94 3k8xB1 VAL 2143 HA 0.02 0.08 0.26 -0.75 4.13 3.74 3k8xB1 VAL 2143 HB 0.01 -0.02 0.02 -0.04 2.12 2.10 3k8xB1 VAL 2143 HG13 0.01 0.00 0.06 -0.04 0.97 1.00 3k8xB1 VAL 2143 HG23 0.01 -0.01 0.10 -0.04 0.95 1.02 3k8xB1 GLY 2144 H 0.02 0.05 -0.09 -0.55 8.43 7.86 3k8xB1 GLY 2144 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 3k8xB1 GLY 2144 HA3 0.02 -0.03 0.31 -0.51 4.01 3.80 3k8xB1 GLU 2145 H 0.01 0.12 0.30 -0.55 8.60 8.48 3k8xB1 GLU 2145 HA 0.01 0.19 0.48 -0.75 4.29 4.21 3k8xB1 GLU 2145 HB2 0.01 -0.06 0.22 -0.04 2.09 2.22 3k8xB1 GLU 2145 HB3 0.00 -0.05 -0.00 -0.04 1.99 1.90 3k8xB1 GLU 2145 HG2 0.01 0.21 -0.02 -0.04 2.34 2.51 3k8xB1 GLU 2145 HG3 0.01 -0.10 0.05 -0.04 2.34 2.26 3k8xB1 ALA 2146 H -0.00 0.27 0.22 -0.55 8.40 8.34 3k8xB1 ALA 2146 HA -0.01 0.09 0.82 -0.75 4.34 4.49 3k8xB1 ALA 2146 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.38 3k8xB1 SER 2147 H -0.01 0.04 0.14 -0.55 8.46 8.09 3k8xB1 SER 2147 HA -0.01 0.18 0.47 -0.75 4.49 4.38 3k8xB1 SER 2147 HB2 -0.01 -0.08 0.18 -0.04 3.95 4.00 3k8xB1 SER 2147 HB3 -0.01 0.10 0.15 -0.04 3.93 4.13 3k8xB1 ARG 2148 H -0.01 0.16 0.19 -0.55 8.46 8.25 3k8xB1 ARG 2148 HA -0.03 0.22 0.53 -0.75 4.34 4.31 3k8xB1 ARG 2148 HB2 -0.01 0.10 0.15 -0.04 1.90 2.11 3k8xB1 ARG 2148 HB3 -0.00 -0.09 0.18 -0.04 1.80 1.84 3k8xB1 ARG 2148 HG2 -0.01 -0.05 -0.20 -0.04 1.67 1.36 3k8xB1 ARG 2148 HG3 -0.01 0.08 0.04 -0.04 1.67 1.75 3k8xB1 ARG 2148 HD2 0.01 0.05 0.03 -0.04 3.22 3.26 3k8xB1 ARG 2148 HD3 0.01 -0.08 0.01 -0.04 3.22 3.12 3k8xB1 LEU 2149 H -0.01 0.09 0.01 -0.55 8.37 7.92 3k8xB1 LEU 2149 HA -0.03 0.13 0.35 -0.75 4.35 4.05 3k8xB1 LEU 2149 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.71 3k8xB1 LEU 2149 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 3k8xB1 LEU 2149 HG -0.01 0.05 0.05 -0.04 1.64 1.69 3k8xB1 LEU 2149 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 3k8xB1 LEU 2149 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 3k8xB1 GLU 2150 H -0.03 0.01 -0.51 -0.55 8.60 7.53 3k8xB1 GLU 2150 HA -0.06 0.06 0.50 -0.75 4.29 4.05 3k8xB1 GLU 2150 HB2 -0.03 0.00 0.02 -0.04 2.09 2.04 3k8xB1 GLU 2150 HB3 -0.04 0.08 -0.07 -0.04 1.99 1.93 3k8xB1 GLU 2150 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 3k8xB1 GLU 2150 HG3 -0.02 -0.08 -0.00 -0.04 2.34 2.20 3k8xB1 LYS 2151 H -0.06 0.40 -0.18 -0.55 8.42 8.02 3k8xB1 LYS 2151 HA -0.12 0.05 0.51 -0.75 4.32 4.01 3k8xB1 LYS 2151 HB2 -0.06 0.06 0.22 -0.04 1.87 2.05 3k8xB1 LYS 2151 HB3 -0.09 0.01 0.05 -0.04 1.79 1.73 3k8xB1 LYS 2151 HG2 -0.05 -0.09 -0.03 -0.04 1.46 1.25 3k8xB1 LYS 2151 HG3 -0.04 0.26 -0.05 -0.04 1.46 1.59 3k8xB1 LYS 2151 HD2 -0.05 0.01 0.00 -0.04 1.69 1.61 3k8xB1 LYS 2151 HD3 -0.04 0.05 -0.16 -0.04 1.68 1.49 3k8xB1 LYS 2151 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 3k8xB1 LYS 2151 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 3k8xB1 ILE 2152 H -0.09 0.50 -0.07 -0.55 8.25 8.03 3k8xB1 ILE 2152 HA -0.17 0.10 0.33 -0.75 4.18 3.69 3k8xB1 ILE 2152 HB -0.08 -0.01 -0.09 -0.04 1.89 1.67 3k8xB1 ILE 2152 HG12 -0.04 0.04 -0.02 -0.04 1.49 1.43 3k8xB1 ILE 2152 HG13 -0.06 0.25 0.10 -0.04 1.21 1.46 3k8xB1 ILE 2152 HG23 -0.06 0.01 0.01 -0.04 0.93 0.84 3k8xB1 ILE 2152 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 3k8xB1 ALA 2153 H -0.12 0.35 -0.29 -0.55 8.40 7.79 3k8xB1 ALA 2153 HA -0.15 0.01 0.48 -0.75 4.34 3.92 3k8xB1 ALA 2153 HB3 -0.09 0.03 0.12 -0.04 1.41 1.42 3k8xB1 ARG 2154 H -0.22 0.58 -0.09 -0.55 8.46 8.18 3k8xB1 ARG 2154 HA -0.29 -0.03 0.39 -0.75 4.34 3.66 3k8xB1 ARG 2154 HB2 -0.16 -0.05 0.11 -0.04 1.90 1.77 3k8xB1 ARG 2154 HB3 -0.32 0.15 0.17 -0.04 1.80 1.75 3k8xB1 ARG 2154 HG2 -0.58 0.05 -0.22 -0.04 1.67 0.89 3k8xB1 ARG 2154 HG3 -0.16 -0.07 -0.02 -0.04 1.67 1.38 3k8xB1 ARG 2154 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 3k8xB1 ARG 2154 HD3 0.27 0.02 -0.03 -0.04 3.22 3.44 3k8xB1 ILE 2155 H -0.58 0.55 -0.13 -0.55 8.25 7.54 3k8xB1 ILE 2155 HA -1.68 0.03 0.41 -0.75 4.18 2.18 3k8xB1 ILE 2155 HB -0.36 0.05 0.15 -0.04 1.89 1.68 3k8xB1 ILE 2155 HG12 -0.36 -0.03 -0.04 -0.04 1.49 1.02 3k8xB1 ILE 2155 HG13 -0.63 0.01 0.03 -0.04 1.21 0.58 3k8xB1 ILE 2155 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.66 3k8xB1 ILE 2155 HD13 -0.13 0.01 -0.27 -0.04 0.88 0.46 3k8xB1 ARG 2156 H -0.50 0.67 -0.15 -0.55 8.46 7.92 3k8xB1 ARG 2156 HA -1.60 -0.01 0.39 -0.75 4.34 2.37 3k8xB1 ARG 2156 HB2 -0.34 0.10 0.18 -0.04 1.90 1.81 3k8xB1 ARG 2156 HB3 -0.57 -0.10 0.08 -0.04 1.80 1.17 3k8xB1 ARG 2156 HG2 -0.57 -0.06 0.03 -0.04 1.67 1.03 3k8xB1 ARG 2156 HG3 -0.40 0.05 0.03 -0.04 1.67 1.32 3k8xB1 ARG 2156 HD2 -0.14 0.00 -0.07 -0.04 3.22 2.97 3k8xB1 ARG 2156 HD3 -0.14 -0.09 -0.01 -0.04 3.22 2.94 3k8xB1 SER 2157 H -0.41 0.50 -0.28 -0.55 8.46 7.72 3k8xB1 SER 2157 HA -0.07 0.01 0.52 -0.75 4.49 4.19 3k8xB1 SER 2157 HB2 -0.01 -0.12 0.11 -0.04 3.95 3.89 3k8xB1 SER 2157 HB3 -0.11 -0.02 0.09 -0.04 3.93 3.84 3k8xB1 TRP 2158 H -0.30 0.46 -0.37 -0.55 7.97 7.21 3k8xB1 TRP 2158 HA -0.00 0.02 0.59 -0.75 4.62 4.48 3k8xB1 TRP 2158 HB2 0.06 0.17 0.09 -0.04 3.23 3.50 3k8xB1 TRP 2158 HB3 0.21 -0.12 0.06 -0.04 3.23 3.34 3k8xB1 TRP 2158 HD1 0.01 -0.06 -0.17 -0.04 7.22 6.96 3k8xB1 TRP 2158 HE1 0.01 -0.07 -0.06 -0.04 10.20 10.04 3k8xB1 TRP 2158 HE3 0.19 -0.02 0.01 -0.04 7.59 7.74 3k8xB1 TRP 2158 HZ2 0.02 -0.00 -0.11 -0.04 7.44 7.31 3k8xB1 TRP 2158 HZ3 0.10 -0.02 -0.04 -0.04 7.13 7.13 3k8xB1 TRP 2158 HH2 0.03 0.04 -0.10 -0.04 7.19 7.12 3k8xB1 TYR 2159 H -0.29 0.29 -0.31 -0.55 8.29 7.44 3k8xB1 TYR 2159 HA -1.26 0.01 0.45 -0.75 4.56 3.00 3k8xB1 TYR 2159 HB2 -0.17 0.09 0.07 -0.04 3.06 3.01 3k8xB1 TYR 2159 HB3 -0.54 -0.09 0.01 -0.04 2.98 2.32 3k8xB1 TYR 2159 HD2 -0.50 -0.04 -0.08 -0.04 7.15 6.49 3k8xB1 TYR 2159 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.71 3k8xB1 PRO 2160 HA -0.02 0.12 0.43 -0.51 4.44 4.46 3k8xB1 PRO 2160 HB2 -0.05 -0.21 0.01 -0.04 2.28 1.99 3k8xB1 PRO 2160 HB3 0.03 0.02 0.15 -0.04 2.02 2.18 3k8xB1 PRO 2160 HG2 0.10 -0.01 0.06 -0.04 2.03 2.14 3k8xB1 PRO 2160 HG3 0.18 0.11 0.11 -0.04 2.03 2.39 3k8xB1 PRO 2160 HD2 -1.13 0.00 0.14 -0.04 3.68 2.66 3k8xB1 PRO 2160 HD3 -1.55 0.23 0.25 -0.04 3.65 2.54 3k8xB1 ALA 2161 H -0.01 0.11 0.16 -0.55 8.40 8.12 3k8xB1 ALA 2161 HA -0.03 0.20 0.46 -0.75 4.34 4.21 3k8xB1 ALA 2161 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 3k8xB1 SER 2162 H -0.02 0.02 -0.28 -0.55 8.46 7.63 3k8xB1 SER 2162 HA -0.02 0.06 0.34 -0.75 4.49 4.11 3k8xB1 SER 2162 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 3k8xB1 SER 2162 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 3k8xB1 VAL 2163 H -0.09 0.41 -0.58 -0.55 8.24 7.43 3k8xB1 VAL 2163 HA -0.07 -0.00 0.53 -0.75 4.13 3.84 3k8xB1 VAL 2163 HB -0.22 0.22 -0.02 -0.04 2.12 2.06 3k8xB1 VAL 2163 HG13 -0.23 -0.03 -0.36 -0.04 0.97 0.30 3k8xB1 VAL 2163 HG23 -0.42 -0.03 -0.09 -0.04 0.95 0.36 3k8xB1 ASP 2164 H -0.03 0.11 0.13 -0.55 8.40 8.06 3k8xB1 ASP 2164 HA -0.00 0.15 0.72 -0.75 4.63 4.74 3k8xB1 ASP 2164 HB2 -0.02 0.10 0.10 -0.04 2.71 2.85 3k8xB1 ASP 2164 HB3 -0.01 -0.07 0.20 -0.04 2.70 2.78 3k8xB1 HIS 2165 H 0.11 0.26 0.14 -0.55 8.41 8.37 3k8xB1 HIS 2165 HA 0.08 0.12 0.30 -0.75 4.63 4.38 3k8xB1 HIS 2165 HB2 0.02 -0.07 0.07 -0.04 3.26 3.25 3k8xB1 HIS 2165 HB3 0.05 0.04 -0.01 -0.04 3.20 3.24 3k8xB1 HIS 2165 HD2 -0.03 -0.04 -0.00 -0.04 6.97 6.85 3k8xB1 HIS 2165 HE1 0.01 0.17 0.02 -0.04 7.75 7.90 3k8xB1 GLU 2166 H 0.08 0.01 -0.34 -0.55 8.60 7.80 3k8xB1 GLU 2166 HA 0.09 0.20 0.47 -0.75 4.29 4.29 3k8xB1 GLU 2166 HB2 0.04 -0.04 -0.03 -0.04 2.09 2.01 3k8xB1 GLU 2166 HB3 0.06 0.01 0.09 -0.04 1.99 2.11 3k8xB1 GLU 2166 HG2 0.05 -0.05 -0.01 -0.04 2.34 2.28 3k8xB1 GLU 2166 HG3 0.04 0.01 0.00 -0.04 2.34 2.35 3k8xB1 ASP 2167 H 0.02 0.50 -0.37 -0.55 8.40 8.01 3k8xB1 ASP 2167 HA 0.00 0.16 0.96 -0.75 4.63 5.00 3k8xB1 ASP 2167 HB2 -0.02 0.01 0.05 -0.04 2.71 2.71 3k8xB1 ASP 2167 HB3 -0.05 0.03 0.20 -0.04 2.70 2.83 3k8xB1 ASP 2168 H -0.02 0.22 0.14 -0.55 8.40 8.20 3k8xB1 ASP 2168 HA -0.01 0.16 0.16 -0.75 4.63 4.18 3k8xB1 ASP 2168 HB2 -0.04 -0.09 0.03 -0.04 2.71 2.56 3k8xB1 ASP 2168 HB3 -0.01 0.21 -0.32 -0.04 2.70 2.54 3k8xB1 ARG 2169 H -0.25 0.06 -0.10 -0.55 8.46 7.61 3k8xB1 ARG 2169 HA -0.48 0.13 0.41 -0.75 4.34 3.66 3k8xB1 ARG 2169 HB2 -1.67 0.04 0.09 -0.04 1.90 0.31 3k8xB1 ARG 2169 HB3 -0.66 -0.05 0.07 -0.04 1.80 1.12 3k8xB1 ARG 2169 HG2 -0.78 0.02 -0.28 -0.04 1.67 0.59 3k8xB1 ARG 2169 HG3 -2.48 0.03 0.03 -0.04 1.67 -0.79 3k8xB1 ARG 2169 HD2 -1.53 0.01 -0.00 -0.04 3.22 1.66 3k8xB1 ARG 2169 HD3 -0.60 -0.02 -0.03 -0.04 3.22 2.53 3k8xB1 GLN 2170 H -0.21 0.07 -0.23 -0.55 8.47 7.56 3k8xB1 GLN 2170 HA -0.14 0.06 0.45 -0.75 4.36 3.98 3k8xB1 GLN 2170 HB2 -0.11 -0.08 0.11 -0.04 2.15 2.02 3k8xB1 GLN 2170 HB3 -0.08 0.15 0.06 -0.04 2.02 2.11 3k8xB1 GLN 2170 HG2 -0.03 0.02 0.01 -0.04 2.40 2.36 3k8xB1 GLN 2170 HG3 -0.06 -0.02 0.04 -0.04 2.39 2.31 3k8xB1 GLN 2170 HE21 -0.02 0.45 0.04 -0.04 6.97 7.39 3k8xB1 GLN 2170 HE22 -0.00 -0.04 -0.06 -0.04 7.69 7.54 3k8xB1 VAL 2171 H -0.10 0.60 -0.11 -0.55 8.24 8.08 3k8xB1 VAL 2171 HA -0.24 0.02 0.43 -0.75 4.13 3.59 3k8xB1 VAL 2171 HB -0.06 0.06 0.08 -0.04 2.12 2.16 3k8xB1 VAL 2171 HG13 -0.20 0.00 -0.13 -0.04 0.97 0.60 3k8xB1 VAL 2171 HG23 -0.12 0.06 -0.05 -0.04 0.95 0.80 3k8xB1 ALA 2172 H -0.02 0.63 -0.01 -0.55 8.40 8.46 3k8xB1 ALA 2172 HA 0.03 0.06 0.35 -0.75 4.34 4.02 3k8xB1 ALA 2172 HB3 0.17 -0.00 0.05 -0.04 1.41 1.58 3k8xB1 THR 2173 H -0.03 0.59 -0.15 -0.55 8.28 8.15 3k8xB1 THR 2173 HA 0.03 -0.00 0.37 -0.75 4.39 4.04 3k8xB1 THR 2173 HB -0.06 0.04 0.14 -0.04 4.32 4.40 3k8xB1 THR 2173 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 3k8xB1 TRP 2174 H 0.11 0.58 -0.23 -0.55 7.97 7.88 3k8xB1 TRP 2174 HA -0.09 -0.03 0.38 -0.75 4.62 4.12 3k8xB1 TRP 2174 HB2 -0.15 0.03 0.12 -0.04 3.23 3.19 3k8xB1 TRP 2174 HB3 -0.26 0.09 0.15 -0.04 3.23 3.16 3k8xB1 TRP 2174 HD1 -0.04 -0.06 -0.01 -0.04 7.22 7.07 3k8xB1 TRP 2174 HE1 0.02 -0.06 0.01 -0.04 10.20 10.13 3k8xB1 TRP 2174 HE3 -0.13 0.05 -0.20 -0.04 7.59 7.26 3k8xB1 TRP 2174 HZ2 0.08 -0.03 0.01 -0.04 7.44 7.46 3k8xB1 TRP 2174 HZ3 0.35 0.03 -0.13 -0.04 7.13 7.34 3k8xB1 TRP 2174 HH2 0.19 0.06 -0.10 -0.04 7.19 7.30 3k8xB1 ILE 2175 H 0.14 0.57 -0.04 -0.55 8.25 8.37 3k8xB1 ILE 2175 HA -0.11 0.01 0.35 -0.75 4.18 3.68 3k8xB1 ILE 2175 HB -0.02 0.15 0.15 -0.04 1.89 2.13 3k8xB1 ILE 2175 HG12 0.39 -0.02 -0.01 -0.04 1.49 1.81 3k8xB1 ILE 2175 HG13 0.25 -0.01 0.06 -0.04 1.21 1.47 3k8xB1 ILE 2175 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.70 3k8xB1 ILE 2175 HD13 0.16 -0.01 -0.15 -0.04 0.88 0.84 3k8xB1 GLU 2176 H -0.22 0.48 -0.26 -0.55 8.60 8.05 3k8xB1 GLU 2176 HA -1.05 0.05 0.38 -0.75 4.29 2.91 3k8xB1 GLU 2176 HB2 -0.10 0.06 0.10 -0.04 2.09 2.11 3k8xB1 GLU 2176 HB3 -0.10 -0.06 0.07 -0.04 1.99 1.86 3k8xB1 GLU 2176 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.26 3k8xB1 GLU 2176 HG3 -0.15 0.07 0.04 -0.04 2.34 2.25 3k8xB1 GLU 2177 H -0.33 0.50 -0.22 -0.55 8.60 8.00 3k8xB1 GLU 2177 HA -0.16 0.08 0.80 -0.75 4.29 4.26 3k8xB1 GLU 2177 HB2 -0.24 0.17 0.15 -0.04 2.09 2.13 3k8xB1 GLU 2177 HB3 -0.18 -0.10 0.14 -0.04 1.99 1.81 3k8xB1 GLU 2177 HG2 -0.06 -0.05 0.06 -0.04 2.34 2.24 3k8xB1 GLU 2177 HG3 -0.08 0.03 -0.03 -0.04 2.34 2.23 3k8xB1 ASN 2178 H -0.57 0.42 -0.31 -0.55 8.53 7.53 3k8xB1 ASN 2178 HA -0.32 0.10 0.94 -0.75 4.76 4.73 3k8xB1 ASN 2178 HB2 -1.58 0.20 0.05 -0.04 2.88 1.50 3k8xB1 ASN 2178 HB3 -0.70 -0.13 0.19 -0.04 2.79 2.10 3k8xB1 ASN 2178 HD21 -0.52 -0.08 -0.10 -0.04 7.03 6.28 3k8xB1 ASN 2178 HD22 -1.14 0.27 -0.14 -0.04 7.74 6.69 3k8xB1 TYR 2179 H -0.17 0.24 -0.12 -0.55 8.29 7.68 3k8xB1 TYR 2179 HA -0.02 0.14 0.44 -0.75 4.56 4.37 3k8xB1 TYR 2179 HB2 -0.05 -0.02 0.15 -0.04 3.06 3.11 3k8xB1 TYR 2179 HB3 -0.00 -0.01 0.00 -0.04 2.98 2.93 3k8xB1 TYR 2179 HD2 0.03 -0.03 0.09 -0.04 7.15 7.19 3k8xB1 TYR 2179 HE2 -0.01 0.01 0.02 -0.04 6.85 6.83 3k8xB1 LYS 2180 H 0.06 0.14 -0.07 -0.55 8.42 7.99 3k8xB1 LYS 2180 HA 0.03 0.07 0.42 -0.75 4.32 4.08 3k8xB1 LYS 2180 HB2 -0.02 0.00 0.02 -0.04 1.87 1.83 3k8xB1 LYS 2180 HB3 -0.00 0.03 0.06 -0.04 1.79 1.83 3k8xB1 LYS 2180 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 3k8xB1 LYS 2180 HG3 0.04 -0.00 0.08 -0.04 1.46 1.54 3k8xB1 LYS 2180 HD2 -0.06 -0.09 -0.03 -0.04 1.69 1.47 3k8xB1 LYS 2180 HD3 -0.04 0.05 0.03 -0.04 1.68 1.68 3k8xB1 LYS 2180 HE2 0.05 -0.20 0.02 -0.04 2.99 2.82 3k8xB1 LYS 2180 HE3 -0.09 0.19 -0.34 -0.04 2.99 2.71 3k8xB1 THR 2181 H -0.07 0.11 -0.22 -0.55 8.28 7.55 3k8xB1 THR 2181 HA -0.05 0.03 0.48 -0.75 4.39 4.10 3k8xB1 THR 2181 HB -0.03 -0.04 0.09 -0.04 4.32 4.30 3k8xB1 THR 2181 HG23 -0.13 0.02 0.09 -0.04 1.22 1.16 3k8xB1 LEU 2182 H -0.04 0.50 -0.19 -0.55 8.37 8.10 3k8xB1 LEU 2182 HA -0.11 0.04 0.59 -0.75 4.35 4.12 3k8xB1 LEU 2182 HB2 0.16 0.08 0.27 -0.04 1.64 2.11 3k8xB1 LEU 2182 HB3 0.23 -0.02 -0.01 -0.04 1.64 1.79 3k8xB1 LEU 2182 HG 0.04 0.02 0.01 -0.04 1.64 1.67 3k8xB1 LEU 2182 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.06 3k8xB1 LEU 2182 HD23 0.62 -0.01 -0.01 -0.04 0.89 1.45 3k8xB1 ASP 2183 H 0.08 1.11 0.22 -0.55 8.40 9.26 3k8xB1 ASP 2183 HA 0.06 0.03 0.42 -0.75 4.63 4.38 3k8xB1 ASP 2183 HB2 0.07 0.02 0.07 -0.04 2.71 2.82 3k8xB1 ASP 2183 HB3 0.02 0.07 0.16 -0.04 2.70 2.91 3k8xB1 ASP 2184 H -0.04 0.39 -0.37 -0.55 8.40 7.84 3k8xB1 ASP 2184 HA -0.03 0.03 0.39 -0.75 4.63 4.26 3k8xB1 ASP 2184 HB2 -0.06 0.09 0.06 -0.04 2.71 2.77 3k8xB1 ASP 2184 HB3 -0.04 -0.05 -0.01 -0.04 2.70 2.56 3k8xB1 LYS 2185 H -0.19 0.39 -0.13 -0.55 8.42 7.94 3k8xB1 LYS 2185 HA -0.23 -0.01 0.49 -0.75 4.32 3.81 3k8xB1 LYS 2185 HB2 -0.47 0.04 0.19 -0.04 1.87 1.60 3k8xB1 LYS 2185 HB3 -0.83 0.13 0.16 -0.04 1.79 1.21 3k8xB1 LYS 2185 HG2 -2.58 0.01 -0.01 -0.04 1.46 -1.17 3k8xB1 LYS 2185 HG3 -0.72 -0.01 0.03 -0.04 1.46 0.71 3k8xB1 LYS 2185 HD2 -0.38 -0.04 0.02 -0.04 1.69 1.26 3k8xB1 LYS 2185 HD3 -0.32 -0.04 0.06 -0.04 1.68 1.34 3k8xB1 LYS 2185 HE2 -0.31 0.01 0.03 -0.04 2.99 2.67 3k8xB1 LYS 2185 HE3 -0.92 0.04 0.02 -0.04 2.99 2.09 3k8xB1 LEU 2186 H -0.13 0.41 -0.37 -0.55 8.37 7.73 3k8xB1 LEU 2186 HA 0.07 0.08 0.51 -0.75 4.35 4.25 3k8xB1 LEU 2186 HB2 0.02 0.12 0.13 -0.04 1.64 1.87 3k8xB1 LEU 2186 HB3 0.07 0.02 -0.04 -0.04 1.64 1.64 3k8xB1 LEU 2186 HG 0.15 -0.03 -0.08 -0.04 1.64 1.63 3k8xB1 LEU 2186 HD13 0.14 -0.02 -0.12 -0.04 0.93 0.89 3k8xB1 LEU 2186 HD23 0.25 0.02 -0.14 -0.04 0.89 0.98 3k8xB1 LYS 2187 H -0.02 0.45 -0.03 -0.55 8.42 8.26 3k8xB1 LYS 2187 HA 0.01 0.10 0.80 -0.75 4.32 4.47 3k8xB1 LYS 2187 HB2 -0.01 0.10 0.18 -0.04 1.87 2.10 3k8xB1 LYS 2187 HB3 -0.00 -0.09 0.25 -0.04 1.79 1.91 3k8xB1 LYS 2187 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 3k8xB1 LYS 2187 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 3k8xB1 LYS 2187 HD2 0.00 -0.06 0.05 -0.04 1.69 1.64 3k8xB1 LYS 2187 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 3k8xB1 LYS 2187 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 3k8xB1 LYS 2187 HE3 0.01 0.16 0.02 -0.04 2.99 3.13 3k8xB1 GLY 2188 H -0.02 0.27 -0.99 -0.55 8.43 7.14 3k8xB1 GLY 2188 HA2 -0.01 0.08 0.76 -0.51 4.01 4.32 3k8xB1 GLY 2188 HA3 -0.04 0.03 0.35 -0.51 4.01 3.84 3k8xB1 LEU 2189 H 0.02 0.12 -0.35 -0.55 8.37 7.61 3k8xB1 LEU 2189 HA 0.02 0.03 0.22 -0.75 4.35 3.87 3k8xB1 LEU 2189 HB2 0.05 -0.07 0.08 -0.04 1.64 1.67 3k8xB1 LEU 2189 HB3 0.05 0.08 0.13 -0.04 1.64 1.86 3k8xB1 LEU 2189 HG 0.06 0.04 -0.33 -0.04 1.64 1.38 3k8xB1 LEU 2189 HD13 0.08 0.01 0.10 -0.04 0.93 1.08 3k8xB1 LEU 2189 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.98