============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. HIS 2 0.900 72.579 2.504 21.256 -99.200 -91.000 HIS 5 0.900 74.201 5.485 14.400 -99.200 -91.000 TYR 23 0.840 77.498 23.698 -6.371 -99.200 -91.000 TYR 24 0.840 68.713 30.231 -7.686 -99.200 -91.000 TRP 37 1.040 71.621 32.231 -15.618 -99.200 -91.000 TRP6 37 1.020 73.666 33.418 -15.672 -99.200 -91.000 HIS 39 0.900 65.614 40.759 -12.498 -99.200 -91.000 PHE 47 1.000 70.384 36.808 -0.665 -99.200 -91.000 TRP 71 1.040 70.945 24.069 9.020 -99.200 -91.000 TRP6 71 1.020 69.488 24.873 7.335 -99.200 -91.000 TRP 75 1.040 62.875 27.428 10.022 -99.200 -91.000 TRP6 75 1.020 64.957 28.424 9.488 -99.200 -91.000 TRP 76 1.040 61.705 18.791 4.950 -99.200 -91.000 TRP6 76 1.020 61.516 19.854 2.843 -99.200 -91.000 TYR 81 0.840 56.349 16.135 4.879 -99.200 -91.000 PHE 84 1.000 50.611 20.221 0.719 -99.200 -91.000 TYR 91 0.840 45.852 16.423 -3.565 -99.200 -91.000 PHE 103 1.000 45.059 -13.035 0.324 -99.200 -91.000 PHE 112 1.000 50.249 -11.156 3.333 -99.200 -91.000 PHE 123 1.000 61.984 -2.828 11.141 -99.200 -91.000 PHE 136 1.000 77.708 1.745 7.815 -99.200 -91.000 TYR 147 0.840 64.752 2.485 10.315 -99.200 -91.000 TYR 148 0.840 64.241 3.977 17.828 -99.200 -91.000 PHE 167 1.000 50.109 8.729 21.761 -99.200 -91.000 HIS 176 0.900 45.687 -0.091 20.895 -99.200 -91.000 HIS 181 0.900 35.604 -7.005 7.515 -99.200 -91.000 TYR 183 0.840 33.173 1.609 4.408 -99.200 -91.000 PHE 185 1.000 38.703 3.039 11.690 -99.200 -91.000 PHE 186 1.000 35.823 -4.646 14.960 -99.200 -91.000 TYR 191 0.840 53.651 -6.414 21.958 -99.200 -91.000 HIS 192 0.900 50.078 -13.940 24.680 -99.200 -91.000 PHE 204 1.000 43.060 -17.609 10.885 -99.200 -91.000 TRP 211 1.040 35.408 -11.282 7.571 -99.200 -91.000 TRP6 211 1.020 36.808 -10.360 5.904 -99.200 -91.000 HIS 229 0.900 42.247 22.583 3.040 -99.200 -91.000 TRP 233 1.040 41.120 15.107 9.698 -99.200 -91.000 TRP6 233 1.020 39.313 14.145 10.885 -99.200 -91.000 TYR 237 0.840 40.835 15.192 15.966 -99.200 -91.000 PHE 258 1.000 50.995 -3.056 12.859 -99.200 -91.000 TYR 274 0.840 44.726 -6.535 -10.494 -99.200 -91.000 HIS 277 0.900 41.041 0.527 -12.086 -99.200 -91.000 HIS 284 0.900 42.547 6.776 -4.954 -99.200 -91.000 PHE 290 1.000 34.544 1.423 -5.835 -99.200 -91.000 TRP 296 1.040 42.480 7.983 11.911 -99.200 -91.000 TRP6 296 1.020 40.261 8.564 12.500 -99.200 -91.000 PHE 297 1.000 43.367 7.667 3.476 -99.200 -91.000 PHE 303 1.000 52.311 -2.363 7.678 -99.200 -91.000 TYR 315 0.840 55.546 6.777 3.941 -99.200 -91.000 HIS 317 0.900 56.899 11.878 2.792 -99.200 -91.000 HIS 331 0.900 62.020 -7.967 10.225 -99.200 -91.000 TYR 335 0.840 58.124 -13.107 11.224 -99.200 -91.000 PHE 357 1.000 34.790 6.555 15.354 -99.200 -91.000 PHE 388 1.000 62.895 -0.178 -19.074 -99.200 -91.000 HIS 389 0.900 59.704 -6.385 -20.620 -99.200 -91.000 HIS 390 0.900 61.727 -3.381 -22.574 -99.200 -91.000 PHE 391 1.000 67.692 -1.061 -19.589 -99.200 -91.000 PHE 395 1.000 72.920 -0.702 -21.073 -99.200 -91.000 PHE 406 1.000 70.750 4.114 -18.811 -99.200 -91.000 TYR 415 0.840 59.031 17.914 -19.121 -99.200 -91.000 TYR 416 0.840 64.618 18.983 -25.814 -99.200 -91.000 TYR 419 0.840 55.408 18.184 -21.743 -99.200 -91.000 TYR 426 0.840 62.273 17.360 -4.465 -99.200 -91.000 PHE 434 1.000 75.467 15.883 7.009 -99.200 -91.000 HIS 435 0.900 70.803 14.029 16.123 -99.200 -91.000 PHE 452 1.000 71.463 11.920 -23.639 -99.200 -91.000 HIS 477 0.900 71.090 12.538 -11.361 -99.200 -91.000 TYR 480 0.840 72.382 19.128 -8.025 -99.200 -91.000 PHE 490 1.000 70.456 25.135 -5.823 -99.200 -91.000 HIS 493 0.900 72.954 27.943 2.042 -99.200 -91.000 PHE 512 1.000 65.265 33.696 -0.589 -99.200 -91.000 TYR 517 0.840 63.378 30.310 -4.486 -99.200 -91.000 HIS 522 0.900 54.772 25.286 -11.085 -99.200 -91.000 PHE 523 1.000 61.338 21.398 -7.575 -99.200 -91.000 PHE 539 1.000 51.202 3.559 -5.391 -99.200 -91.000 PHE 540 1.000 56.035 10.870 -5.593 -99.200 -91.000 TYR 548 0.840 53.818 14.132 -16.649 -99.200 -91.000 TYR 552 0.840 63.590 6.078 -10.202 -99.200 -91.000 HIS 558 0.900 62.018 -6.418 -11.860 -99.200 -91.000 PHE 561 1.000 60.893 3.668 -14.302 -99.200 -91.000 TYR 566 0.840 47.511 16.433 -9.496 -99.200 -91.000 HIS 579 0.900 52.478 4.319 -23.529 -99.200 -91.000 TYR 580 0.840 56.855 10.505 -26.006 -99.200 -91.000 HIS 595 0.900 78.410 4.263 -31.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3uA1 SER 27 HA -1.48 0.06 0.09 -0.75 4.49 2.41 2h3uA1 SER 27 HB2 0.09 -0.10 0.10 -0.04 3.95 4.01 2h3uA1 SER 27 HB3 0.16 0.11 -0.22 -0.04 3.93 3.94 2h3uA1 HIS 28 H 0.05 0.13 0.08 -0.55 8.41 8.12 2h3uA1 HIS 28 HA -0.07 0.07 0.45 -0.75 4.63 4.33 2h3uA1 HIS 28 HB2 -0.02 0.16 0.21 -0.04 3.26 3.57 2h3uA1 HIS 28 HB3 0.03 -0.14 0.18 -0.04 3.20 3.22 2h3uA1 HIS 28 HD2 -0.02 0.38 0.15 -0.04 6.97 7.44 2h3uA1 HIS 28 HE1 -0.00 -0.02 0.04 -0.04 7.75 7.73 2h3uA1 MET 29 H -0.06 0.19 0.27 -0.55 8.47 8.32 2h3uA1 MET 29 HA 0.02 0.12 0.38 -0.75 4.52 4.29 2h3uA1 MET 29 HB2 -0.01 -0.04 0.18 -0.04 2.15 2.24 2h3uA1 MET 29 HB3 0.01 0.00 -0.03 -0.04 2.03 1.96 2h3uA1 MET 29 HG2 -0.02 0.03 0.08 -0.04 2.63 2.68 2h3uA1 MET 29 HG3 -0.05 0.09 0.12 -0.04 2.56 2.68 2h3uA1 MET 29 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.03 2h3uA1 ALA 30 H 0.39 0.10 -0.13 -0.55 8.40 8.21 2h3uA1 ALA 30 HA 0.05 0.07 0.37 -0.75 4.34 4.07 2h3uA1 ALA 30 HB3 0.03 0.01 0.05 -0.04 1.41 1.47 2h3uA1 HIS 31 H 0.14 0.17 -0.35 -0.55 8.41 7.82 2h3uA1 HIS 31 HA -0.07 0.07 0.47 -0.75 4.63 4.35 2h3uA1 HIS 31 HB2 -0.13 -0.03 0.07 -0.04 3.26 3.13 2h3uA1 HIS 31 HB3 -0.01 0.12 0.13 -0.04 3.20 3.41 2h3uA1 HIS 31 HD2 0.01 -0.14 -0.08 -0.04 6.97 6.72 2h3uA1 HIS 31 HE1 -0.16 -0.08 -0.04 -0.04 7.75 7.43 2h3uA1 GLN 32 H 0.08 0.47 -0.01 -0.55 8.47 8.46 2h3uA1 GLN 32 HA -0.10 -0.02 0.33 -0.75 4.36 3.82 2h3uA1 GLN 32 HB2 -0.01 0.09 0.03 -0.04 2.15 2.22 2h3uA1 GLN 32 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 2h3uA1 GLN 32 HG2 0.13 0.09 -0.12 -0.04 2.40 2.46 2h3uA1 GLN 32 HG3 0.10 0.14 -0.11 -0.04 2.39 2.49 2h3uA1 GLN 32 HE21 0.20 -0.22 0.13 -0.04 6.97 7.04 2h3uA1 GLN 32 HE22 0.48 0.11 0.06 -0.04 7.69 8.30 2h3uA1 ASP 33 H -0.08 0.39 -0.39 -0.55 8.40 7.77 2h3uA1 ASP 33 HA -0.19 0.09 0.54 -0.75 4.63 4.31 2h3uA1 ASP 33 HB2 -0.05 0.08 0.07 -0.04 2.71 2.77 2h3uA1 ASP 33 HB3 -0.06 -0.05 -0.01 -0.04 2.70 2.54 2h3uA1 ALA 34 H -0.11 0.30 -0.13 -0.55 8.40 7.91 2h3uA1 ALA 34 HA -0.06 0.01 0.48 -0.75 4.34 4.03 2h3uA1 ALA 34 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.42 2h3uA1 LEU 35 H -0.17 0.15 -0.56 -0.55 8.37 7.24 2h3uA1 LEU 35 HA -0.09 0.08 0.53 -0.75 4.35 4.12 2h3uA1 LEU 35 HB2 -0.09 0.08 0.03 -0.04 1.64 1.62 2h3uA1 LEU 35 HB3 -0.04 0.09 -0.07 -0.04 1.64 1.58 2h3uA1 LEU 35 HG -0.51 0.15 -0.14 -0.04 1.64 1.09 2h3uA1 LEU 35 HD13 -0.11 -0.03 -0.30 -0.04 0.93 0.45 2h3uA1 LEU 35 HD23 -0.19 0.02 -0.23 -0.04 0.89 0.45 2h3uA1 PRO 36 HA 0.09 0.04 0.55 -0.51 4.44 4.61 2h3uA1 PRO 36 HB2 0.33 0.06 0.03 -0.04 2.28 2.66 2h3uA1 PRO 36 HB3 0.11 -0.02 0.14 -0.04 2.02 2.20 2h3uA1 PRO 36 HG2 0.03 0.05 0.11 -0.04 2.03 2.18 2h3uA1 PRO 36 HG3 -0.03 -0.03 0.10 -0.04 2.03 2.02 2h3uA1 PRO 36 HD2 -0.06 0.22 0.32 -0.04 3.68 4.11 2h3uA1 PRO 36 HD3 -0.02 0.11 0.26 -0.04 3.65 3.96 2h3uA1 ARG 37 H 0.11 0.08 0.20 -0.55 8.46 8.30 2h3uA1 ARG 37 HA 0.15 0.07 0.74 -0.75 4.34 4.55 2h3uA1 ARG 37 HB2 0.06 -0.08 0.17 -0.04 1.90 2.01 2h3uA1 ARG 37 HB3 0.07 0.06 0.03 -0.04 1.80 1.92 2h3uA1 ARG 37 HG2 0.06 0.00 0.13 -0.04 1.67 1.82 2h3uA1 ARG 37 HG3 0.11 0.40 0.27 -0.04 1.67 2.42 2h3uA1 ARG 37 HD2 0.08 -0.04 -0.15 -0.04 3.22 3.07 2h3uA1 ARG 37 HD3 0.03 -0.04 0.09 -0.04 3.22 3.25 2h3uA1 LEU 38 H -0.01 0.15 0.23 -0.55 8.37 8.20 2h3uA1 LEU 38 HA -0.83 0.09 0.39 -0.75 4.35 3.25 2h3uA1 LEU 38 HB2 -0.19 0.04 0.16 -0.04 1.64 1.61 2h3uA1 LEU 38 HB3 -0.22 -0.19 0.19 -0.04 1.64 1.38 2h3uA1 LEU 38 HG -0.13 0.28 -0.06 -0.04 1.64 1.68 2h3uA1 LEU 38 HD13 -0.31 -0.00 0.02 -0.04 0.93 0.60 2h3uA1 LEU 38 HD23 -0.84 -0.07 -0.01 -0.04 0.89 -0.07 2h3uA1 PRO 39 HA -0.02 0.09 0.56 -0.51 4.44 4.57 2h3uA1 PRO 39 HB2 -0.06 -0.02 -0.03 -0.04 2.28 2.14 2h3uA1 PRO 39 HB3 -0.08 0.04 0.09 -0.04 2.02 2.03 2h3uA1 PRO 39 HG2 -0.18 0.06 0.05 -0.04 2.03 1.91 2h3uA1 PRO 39 HG3 -0.19 0.11 0.04 -0.04 2.03 1.95 2h3uA1 PRO 39 HD2 -1.28 -0.04 0.19 -0.04 3.68 2.51 2h3uA1 PRO 39 HD3 -1.25 0.28 0.17 -0.04 3.65 2.81 2h3uA1 VAL 40 H -0.08 0.18 0.09 -0.55 8.24 7.89 2h3uA1 VAL 40 HA -0.21 0.15 0.83 -0.75 4.13 4.15 2h3uA1 VAL 40 HB -0.23 -0.05 0.14 -0.04 2.12 1.95 2h3uA1 VAL 40 HG13 -0.48 0.02 -0.09 -0.04 0.97 0.39 2h3uA1 VAL 40 HG23 -0.67 0.01 -0.18 -0.04 0.95 0.07 2h3uA1 PRO 41 HA -0.03 0.09 0.44 -0.51 4.44 4.43 2h3uA1 PRO 41 HB2 0.09 -0.10 -0.01 -0.04 2.28 2.21 2h3uA1 PRO 41 HB3 0.11 0.02 0.11 -0.04 2.02 2.23 2h3uA1 PRO 41 HG2 0.11 0.01 0.03 -0.04 2.03 2.14 2h3uA1 PRO 41 HG3 0.04 0.51 0.19 -0.04 2.03 2.73 2h3uA1 PRO 41 HD2 -0.44 -0.06 0.15 -0.04 3.68 3.29 2h3uA1 PRO 41 HD3 -0.00 0.35 0.05 -0.04 3.65 4.00 2h3uA1 PRO 42 HA 0.01 0.10 0.50 -0.51 4.44 4.55 2h3uA1 PRO 42 HB2 0.02 -0.21 0.09 -0.04 2.28 2.14 2h3uA1 PRO 42 HB3 0.01 0.03 0.14 -0.04 2.02 2.15 2h3uA1 PRO 42 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 2h3uA1 PRO 42 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 2h3uA1 PRO 42 HD2 0.06 0.07 0.22 -0.04 3.68 3.99 2h3uA1 PRO 42 HD3 0.02 0.23 0.23 -0.04 3.65 4.09 2h3uA1 LEU 43 H 0.05 0.18 0.18 -0.55 8.37 8.23 2h3uA1 LEU 43 HA 0.19 0.15 0.37 -0.75 4.35 4.30 2h3uA1 LEU 43 HB2 0.04 0.10 0.10 -0.04 1.64 1.84 2h3uA1 LEU 43 HB3 0.00 -0.05 0.16 -0.04 1.64 1.71 2h3uA1 LEU 43 HG -0.01 -0.01 -0.32 -0.04 1.64 1.26 2h3uA1 LEU 43 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 2h3uA1 LEU 43 HD23 -0.12 0.04 -0.15 -0.04 0.89 0.62 2h3uA1 GLN 44 H 0.00 0.12 -0.03 -0.55 8.47 8.02 2h3uA1 GLN 44 HA -0.02 0.10 0.39 -0.75 4.36 4.08 2h3uA1 GLN 44 HB2 -0.02 0.05 0.08 -0.04 2.15 2.21 2h3uA1 GLN 44 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 2h3uA1 GLN 44 HG2 -0.05 0.01 -0.19 -0.04 2.40 2.13 2h3uA1 GLN 44 HG3 -0.04 0.00 0.01 -0.04 2.39 2.33 2h3uA1 GLN 44 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2h3uA1 GLN 44 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.59 2h3uA1 GLN 45 H -0.01 0.05 -0.36 -0.55 8.47 7.61 2h3uA1 GLN 45 HA -0.20 0.05 0.36 -0.75 4.36 3.82 2h3uA1 GLN 45 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.12 2h3uA1 GLN 45 HB3 0.04 0.15 0.09 -0.04 2.02 2.25 2h3uA1 GLN 45 HG2 -0.04 0.02 -0.28 -0.04 2.40 2.06 2h3uA1 GLN 45 HG3 -0.19 -0.04 0.01 -0.04 2.39 2.13 2h3uA1 GLN 45 HE21 0.17 0.04 0.07 -0.04 6.97 7.20 2h3uA1 GLN 45 HE22 0.31 0.08 -0.03 -0.04 7.69 8.02 2h3uA1 SER 46 H 0.11 0.57 -0.16 -0.55 8.46 8.44 2h3uA1 SER 46 HA 0.31 0.05 0.35 -0.75 4.49 4.44 2h3uA1 SER 46 HB2 0.14 0.10 0.06 -0.04 3.95 4.21 2h3uA1 SER 46 HB3 0.24 -0.09 -0.03 -0.04 3.93 4.01 2h3uA1 LEU 47 H -0.01 0.53 -0.20 -0.55 8.37 8.14 2h3uA1 LEU 47 HA -0.05 -0.00 0.38 -0.75 4.35 3.93 2h3uA1 LEU 47 HB2 -0.03 0.10 0.07 -0.04 1.64 1.74 2h3uA1 LEU 47 HB3 -0.03 -0.07 0.00 -0.04 1.64 1.50 2h3uA1 LEU 47 HG -0.01 0.20 0.05 -0.04 1.64 1.84 2h3uA1 LEU 47 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.83 2h3uA1 LEU 47 HD23 -0.10 -0.03 -0.04 -0.04 0.89 0.69 2h3uA1 ASP 48 H -0.11 0.45 -0.41 -0.55 8.40 7.79 2h3uA1 ASP 48 HA -0.06 -0.00 0.47 -0.75 4.63 4.28 2h3uA1 ASP 48 HB2 -0.13 0.03 0.11 -0.04 2.71 2.68 2h3uA1 ASP 48 HB3 -0.35 0.25 0.24 -0.04 2.70 2.80 2h3uA1 TYR 49 H -0.19 0.54 -0.00 -0.55 8.29 8.08 2h3uA1 TYR 49 HA 0.00 -0.01 0.41 -0.75 4.56 4.21 2h3uA1 TYR 49 HB2 0.08 0.11 0.12 -0.04 3.06 3.33 2h3uA1 TYR 49 HB3 0.17 -0.07 0.04 -0.04 2.98 3.08 2h3uA1 TYR 49 HD2 0.06 -0.03 -0.03 -0.04 7.15 7.11 2h3uA1 TYR 49 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2h3uA1 TYR 50 H -0.26 0.51 -0.33 -0.55 8.29 7.66 2h3uA1 TYR 50 HA -1.12 0.00 0.37 -0.75 4.56 3.06 2h3uA1 TYR 50 HB2 -0.83 0.03 0.04 -0.04 3.06 2.25 2h3uA1 TYR 50 HB3 -0.35 0.13 0.14 -0.04 2.98 2.87 2h3uA1 TYR 50 HD2 -0.11 0.00 -0.04 -0.04 7.15 6.96 2h3uA1 TYR 50 HE2 0.02 -0.00 -0.10 -0.04 6.85 6.73 2h3uA1 LEU 51 H -0.12 0.53 -0.12 -0.55 8.37 8.12 2h3uA1 LEU 51 HA -0.33 -0.02 0.33 -0.75 4.35 3.58 2h3uA1 LEU 51 HB2 0.05 0.15 0.14 -0.04 1.64 1.94 2h3uA1 LEU 51 HB3 0.08 -0.07 0.02 -0.04 1.64 1.63 2h3uA1 LEU 51 HG -0.17 0.24 0.12 -0.04 1.64 1.79 2h3uA1 LEU 51 HD13 -0.20 -0.02 0.01 -0.04 0.93 0.67 2h3uA1 LEU 51 HD23 -0.71 -0.02 -0.09 -0.04 0.89 0.03 2h3uA1 LYS 52 H 0.10 0.43 -0.25 -0.55 8.42 8.14 2h3uA1 LYS 52 HA 0.18 -0.00 0.47 -0.75 4.32 4.22 2h3uA1 LYS 52 HB2 0.18 0.15 0.20 -0.04 1.87 2.36 2h3uA1 LYS 52 HB3 0.15 -0.09 0.03 -0.04 1.79 1.84 2h3uA1 LYS 52 HG2 0.11 -0.06 0.04 -0.04 1.46 1.52 2h3uA1 LYS 52 HG3 0.13 0.10 0.04 -0.04 1.46 1.70 2h3uA1 LYS 52 HD2 0.21 0.02 -0.06 -0.04 1.69 1.82 2h3uA1 LYS 52 HD3 0.16 -0.05 0.01 -0.04 1.68 1.76 2h3uA1 LYS 52 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.02 2h3uA1 LYS 52 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.99 2h3uA1 ALA 53 H 0.17 0.63 -0.02 -0.55 8.40 8.63 2h3uA1 ALA 53 HA 0.22 -0.01 0.47 -0.75 4.34 4.27 2h3uA1 ALA 53 HB3 0.44 0.00 0.14 -0.04 1.41 1.95 2h3uA1 LEU 54 H 0.09 0.26 -0.61 -0.55 8.37 7.56 2h3uA1 LEU 54 HA 0.09 0.10 0.59 -0.75 4.35 4.38 2h3uA1 LEU 54 HB2 0.01 0.14 0.09 -0.04 1.64 1.84 2h3uA1 LEU 54 HB3 0.07 -0.13 -0.11 -0.04 1.64 1.43 2h3uA1 LEU 54 HG -0.47 0.18 -0.10 -0.04 1.64 1.20 2h3uA1 LEU 54 HD13 -0.93 -0.05 -0.17 -0.04 0.93 -0.27 2h3uA1 LEU 54 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 2h3uA1 GLN 55 H 0.21 0.40 -0.04 -0.55 8.47 8.49 2h3uA1 GLN 55 HA 0.01 -0.03 0.33 -0.75 4.36 3.91 2h3uA1 GLN 55 HB2 -0.12 0.05 0.19 -0.04 2.15 2.22 2h3uA1 GLN 55 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 2h3uA1 GLN 55 HG2 -0.18 0.00 -0.14 -0.04 2.40 2.05 2h3uA1 GLN 55 HG3 -0.54 -0.06 0.04 -0.04 2.39 1.79 2h3uA1 GLN 55 HE21 -0.15 -0.03 -0.01 -0.04 6.97 6.74 2h3uA1 GLN 55 HE22 -0.13 0.02 -0.05 -0.04 7.69 7.48 2h3uA1 PRO 56 HA 0.03 0.09 0.49 -0.51 4.44 4.54 2h3uA1 PRO 56 HB2 0.07 -0.02 -0.15 -0.04 2.28 2.13 2h3uA1 PRO 56 HB3 0.04 -0.04 -0.18 -0.04 2.02 1.81 2h3uA1 PRO 56 HG2 0.10 0.23 -0.32 -0.04 2.03 1.99 2h3uA1 PRO 56 HG3 0.09 -0.23 -0.43 -0.04 2.03 1.42 2h3uA1 PRO 56 HD2 0.10 0.12 -0.56 -0.04 3.68 3.31 2h3uA1 PRO 56 HD3 0.05 0.00 -0.08 -0.04 3.65 3.59 2h3uA1 ILE 57 H 0.09 0.55 -0.40 -0.55 8.25 7.93 2h3uA1 ILE 57 HA 0.08 0.24 0.91 -0.75 4.18 4.65 2h3uA1 ILE 57 HB 0.06 -0.07 0.01 -0.04 1.89 1.85 2h3uA1 ILE 57 HG12 0.10 0.14 0.07 -0.04 1.49 1.76 2h3uA1 ILE 57 HG13 0.08 -0.04 -0.19 -0.04 1.21 1.01 2h3uA1 ILE 57 HG23 0.08 -0.02 -0.47 -0.04 0.93 0.48 2h3uA1 ILE 57 HD13 0.09 -0.03 -0.08 -0.04 0.88 0.82 2h3uA1 VAL 58 H 0.09 0.42 -0.03 -0.55 8.24 8.16 2h3uA1 VAL 58 HA 0.06 0.15 0.87 -0.75 4.13 4.46 2h3uA1 VAL 58 HB 0.09 -0.17 0.03 -0.04 2.12 2.03 2h3uA1 VAL 58 HG13 0.07 0.03 -0.21 -0.04 0.97 0.81 2h3uA1 VAL 58 HG23 0.20 0.08 -0.27 -0.04 0.95 0.92 2h3uA1 SER 59 H 0.06 0.08 0.12 -0.55 8.46 8.18 2h3uA1 SER 59 HA 0.05 0.21 0.44 -0.75 4.49 4.44 2h3uA1 SER 59 HB2 0.04 -0.03 0.16 -0.04 3.95 4.08 2h3uA1 SER 59 HB3 0.04 0.16 0.14 -0.04 3.93 4.23 2h3uA1 GLU 60 H 0.04 0.21 0.19 -0.55 8.60 8.50 2h3uA1 GLU 60 HA 0.08 0.15 0.43 -0.75 4.29 4.20 2h3uA1 GLU 60 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 2h3uA1 GLU 60 HB3 0.03 0.03 0.05 -0.04 1.99 2.06 2h3uA1 GLU 60 HG2 -0.06 0.07 0.08 -0.04 2.34 2.38 2h3uA1 GLU 60 HG3 -0.01 0.00 0.15 -0.04 2.34 2.44 2h3uA1 GLU 61 H 0.06 0.10 -0.14 -0.55 8.60 8.08 2h3uA1 GLU 61 HA 0.08 0.10 0.39 -0.75 4.29 4.12 2h3uA1 GLU 61 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 2h3uA1 GLU 61 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 2h3uA1 GLU 61 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 2h3uA1 GLU 61 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2h3uA1 GLU 62 H 0.09 0.10 -0.26 -0.55 8.60 7.99 2h3uA1 GLU 62 HA 0.10 0.03 0.42 -0.75 4.29 4.09 2h3uA1 GLU 62 HB2 0.10 0.17 0.03 -0.04 2.09 2.35 2h3uA1 GLU 62 HB3 0.08 -0.05 0.02 -0.04 1.99 1.99 2h3uA1 GLU 62 HG2 0.05 0.02 0.02 -0.04 2.34 2.38 2h3uA1 GLU 62 HG3 0.05 -0.10 0.04 -0.04 2.34 2.30 2h3uA1 TRP 63 H 0.27 0.50 -0.28 -0.55 7.97 7.92 2h3uA1 TRP 63 HA -0.04 0.01 0.33 -0.75 4.62 4.17 2h3uA1 TRP 63 HB2 -0.02 0.15 -0.01 -0.04 3.23 3.31 2h3uA1 TRP 63 HB3 -0.01 0.07 0.09 -0.04 3.23 3.35 2h3uA1 TRP 63 HD1 -0.07 0.01 -0.15 -0.04 7.22 6.96 2h3uA1 TRP 63 HE1 -0.08 0.44 0.07 -0.04 10.20 10.59 2h3uA1 TRP 63 HE3 -0.01 0.03 -0.31 -0.04 7.59 7.25 2h3uA1 TRP 63 HZ2 -0.04 0.00 -0.08 -0.04 7.44 7.28 2h3uA1 TRP 63 HZ3 -0.01 -0.00 -0.05 -0.04 7.13 7.02 2h3uA1 TRP 63 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.10 2h3uA1 ALA 64 H 0.31 0.59 -0.10 -0.55 8.40 8.65 2h3uA1 ALA 64 HA 0.22 0.03 0.40 -0.75 4.34 4.23 2h3uA1 ALA 64 HB3 0.16 0.03 0.10 -0.04 1.41 1.67 2h3uA1 HIS 65 H 0.14 0.43 -0.23 -0.55 8.41 8.21 2h3uA1 HIS 65 HA -0.04 0.03 0.43 -0.75 4.63 4.29 2h3uA1 HIS 65 HB2 -0.01 0.06 0.13 -0.04 3.26 3.41 2h3uA1 HIS 65 HB3 -0.03 0.09 0.18 -0.04 3.20 3.40 2h3uA1 HIS 65 HD2 -0.03 0.01 0.05 -0.04 6.97 6.95 2h3uA1 HIS 65 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 2h3uA1 THR 66 H -0.10 0.68 -0.03 -0.55 8.28 8.28 2h3uA1 THR 66 HA -0.30 -0.06 0.39 -0.75 4.39 3.67 2h3uA1 THR 66 HB -0.43 0.15 0.13 -0.04 4.32 4.13 2h3uA1 THR 66 HG23 -0.25 -0.01 -0.10 -0.04 1.22 0.82 2h3uA1 LYS 67 H -0.50 0.71 -0.23 -0.55 8.42 7.85 2h3uA1 LYS 67 HA -0.55 -0.02 0.38 -0.75 4.32 3.38 2h3uA1 LYS 67 HB2 -1.30 0.04 0.10 -0.04 1.87 0.67 2h3uA1 LYS 67 HB3 -0.31 0.22 0.19 -0.04 1.79 1.85 2h3uA1 LYS 67 HG2 -0.07 -0.02 -0.01 -0.04 1.46 1.32 2h3uA1 LYS 67 HG3 -0.16 -0.03 -0.18 -0.04 1.46 1.04 2h3uA1 LYS 67 HD2 -0.31 -0.05 0.08 -0.04 1.69 1.36 2h3uA1 LYS 67 HD3 -0.66 0.02 0.01 -0.04 1.68 1.01 2h3uA1 LYS 67 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 2h3uA1 LYS 67 HE3 0.14 0.01 -0.02 -0.04 2.99 3.09 2h3uA1 GLN 68 H -0.19 0.46 -0.25 -0.55 8.47 7.95 2h3uA1 GLN 68 HA -0.09 0.01 0.46 -0.75 4.36 3.99 2h3uA1 GLN 68 HB2 -0.11 0.13 0.20 -0.04 2.15 2.32 2h3uA1 GLN 68 HB3 -0.05 -0.07 0.05 -0.04 2.02 1.90 2h3uA1 GLN 68 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.32 2h3uA1 GLN 68 HG3 -0.04 0.38 0.17 -0.04 2.39 2.86 2h3uA1 GLN 68 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.93 2h3uA1 GLN 68 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.66 2h3uA1 LEU 69 H -0.26 0.48 -0.03 -0.55 8.37 8.01 2h3uA1 LEU 69 HA -0.14 -0.02 0.40 -0.75 4.35 3.83 2h3uA1 LEU 69 HB2 -0.27 0.18 0.15 -0.04 1.64 1.65 2h3uA1 LEU 69 HB3 -0.26 -0.15 0.03 -0.04 1.64 1.22 2h3uA1 LEU 69 HG -0.51 0.27 0.07 -0.04 1.64 1.43 2h3uA1 LEU 69 HD13 -0.37 -0.03 -0.11 -0.04 0.93 0.37 2h3uA1 LEU 69 HD23 -0.23 -0.03 -0.02 -0.04 0.89 0.57 2h3uA1 VAL 70 H -0.19 0.58 -0.23 -0.55 8.24 7.84 2h3uA1 VAL 70 HA -0.08 -0.03 0.37 -0.75 4.13 3.64 2h3uA1 VAL 70 HB -0.17 0.16 0.12 -0.04 2.12 2.20 2h3uA1 VAL 70 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.72 2h3uA1 VAL 70 HG23 -0.15 0.08 0.02 -0.04 0.95 0.85 2h3uA1 ASP 71 H -0.10 0.48 -0.09 -0.55 8.40 8.14 2h3uA1 ASP 71 HA -0.04 0.00 0.35 -0.75 4.63 4.19 2h3uA1 ASP 71 HB2 -0.05 0.09 0.17 -0.04 2.71 2.89 2h3uA1 ASP 71 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.60 2h3uA1 GLU 72 H -0.04 0.48 -0.12 -0.55 8.60 8.37 2h3uA1 GLU 72 HA -0.03 0.03 0.46 -0.75 4.29 4.00 2h3uA1 GLU 72 HB2 -0.03 0.03 0.12 -0.04 2.09 2.17 2h3uA1 GLU 72 HB3 -0.02 0.08 0.19 -0.04 1.99 2.20 2h3uA1 GLU 72 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 2h3uA1 GLU 72 HG3 -0.01 -0.06 -0.17 -0.04 2.34 2.07 2h3uA1 PHE 73 H 0.09 0.72 -0.00 -0.55 8.34 8.59 2h3uA1 PHE 73 HA -0.10 -0.15 0.42 -0.75 4.62 4.03 2h3uA1 PHE 73 HB2 -0.18 0.12 0.16 -0.04 3.15 3.21 2h3uA1 PHE 73 HB3 -0.16 0.16 0.12 -0.04 3.06 3.14 2h3uA1 PHE 73 HD2 -0.17 0.02 -0.00 -0.04 7.28 7.08 2h3uA1 PHE 73 HE2 -0.15 0.05 -0.02 -0.04 7.38 7.22 2h3uA1 PHE 73 HZ -0.05 0.09 -0.05 -0.04 7.32 7.27 2h3uA1 GLN 74 H -0.01 0.44 -0.52 -0.55 8.47 7.83 2h3uA1 GLN 74 HA -0.18 0.05 0.95 -0.75 4.36 4.43 2h3uA1 GLN 74 HB2 -0.05 -0.12 0.06 -0.04 2.15 2.00 2h3uA1 GLN 74 HB3 -0.01 -0.03 -0.10 -0.04 2.02 1.84 2h3uA1 GLN 74 HG2 -0.02 0.29 0.06 -0.04 2.40 2.69 2h3uA1 GLN 74 HG3 -0.04 -0.02 -0.19 -0.04 2.39 2.10 2h3uA1 GLN 74 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.79 2h3uA1 GLN 74 HE22 -0.03 0.02 -0.08 -0.04 7.69 7.56 2h3uA1 THR 75 H -0.06 0.42 -0.04 -0.55 8.28 8.05 2h3uA1 THR 75 HA -0.04 -0.00 0.43 -0.75 4.39 4.02 2h3uA1 THR 75 HB -0.04 0.06 0.18 -0.04 4.32 4.49 2h3uA1 THR 75 HG23 -0.05 0.12 -0.02 -0.04 1.22 1.22 2h3uA1 SER 76 H -0.04 0.08 0.18 -0.55 8.46 8.14 2h3uA1 SER 76 HA -0.05 0.01 0.46 -0.75 4.49 4.16 2h3uA1 SER 76 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.03 2h3uA1 SER 76 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 2h3uA1 GLY 77 H -0.05 0.10 0.21 -0.55 8.43 8.14 2h3uA1 GLY 77 HA2 -0.05 0.01 0.35 -0.51 4.01 3.81 2h3uA1 GLY 77 HA3 -0.04 0.07 0.46 -0.51 4.01 3.99 2h3uA1 GLY 78 H -0.09 0.23 -0.17 -0.55 8.43 7.86 2h3uA1 GLY 78 HA2 -0.07 0.18 0.68 -0.51 4.01 4.29 2h3uA1 GLY 78 HA3 -0.11 0.12 0.23 -0.51 4.01 3.75 2h3uA1 VAL 79 H -0.13 0.16 0.14 -0.55 8.24 7.86 2h3uA1 VAL 79 HA -0.11 0.12 0.44 -0.75 4.13 3.83 2h3uA1 VAL 79 HB -0.16 -0.07 0.22 -0.04 2.12 2.07 2h3uA1 VAL 79 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 2h3uA1 VAL 79 HG23 -0.02 0.01 0.07 -0.04 0.95 0.98 2h3uA1 GLY 80 H -0.81 0.31 0.19 -0.55 8.43 7.57 2h3uA1 GLY 80 HA2 -1.01 -0.02 0.40 -0.51 4.01 2.87 2h3uA1 GLY 80 HA3 -1.22 0.28 0.39 -0.51 4.01 2.96 2h3uA1 GLU 81 H -0.27 0.18 -0.34 -0.55 8.60 7.63 2h3uA1 GLU 81 HA -0.12 0.01 0.41 -0.75 4.29 3.84 2h3uA1 GLU 81 HB2 -0.11 0.09 0.05 -0.04 2.09 2.08 2h3uA1 GLU 81 HB3 -0.11 0.11 0.06 -0.04 1.99 2.01 2h3uA1 GLU 81 HG2 -0.06 0.05 -0.16 -0.04 2.34 2.12 2h3uA1 GLU 81 HG3 -0.07 -0.01 0.06 -0.04 2.34 2.29 2h3uA1 ARG 82 H -0.13 0.44 -0.18 -0.55 8.46 8.03 2h3uA1 ARG 82 HA -0.05 0.01 0.45 -0.75 4.34 3.99 2h3uA1 ARG 82 HB2 -0.07 0.17 0.20 -0.04 1.90 2.16 2h3uA1 ARG 82 HB3 -0.04 -0.01 -0.00 -0.04 1.80 1.71 2h3uA1 ARG 82 HG2 -0.04 -0.06 0.02 -0.04 1.67 1.56 2h3uA1 ARG 82 HG3 -0.06 0.08 0.00 -0.04 1.67 1.65 2h3uA1 ARG 82 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.15 2h3uA1 ARG 82 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2h3uA1 LEU 83 H -0.11 0.48 -0.05 -0.55 8.37 8.14 2h3uA1 LEU 83 HA 0.01 0.06 0.42 -0.75 4.35 4.09 2h3uA1 LEU 83 HB2 -0.04 0.05 0.14 -0.04 1.64 1.75 2h3uA1 LEU 83 HB3 0.07 -0.01 0.07 -0.04 1.64 1.73 2h3uA1 LEU 83 HG -0.04 0.12 0.02 -0.04 1.64 1.70 2h3uA1 LEU 83 HD13 0.19 0.00 -0.05 -0.04 0.93 1.03 2h3uA1 LEU 83 HD23 0.05 0.01 -0.08 -0.04 0.89 0.84 2h3uA1 GLN 84 H -0.07 0.61 -0.16 -0.55 8.47 8.30 2h3uA1 GLN 84 HA 0.00 0.01 0.41 -0.75 4.36 4.04 2h3uA1 GLN 84 HB2 -0.01 -0.02 0.13 -0.04 2.15 2.20 2h3uA1 GLN 84 HB3 -0.05 0.17 0.22 -0.04 2.02 2.31 2h3uA1 GLN 84 HG2 -0.02 -0.11 0.02 -0.04 2.40 2.26 2h3uA1 GLN 84 HG3 -0.04 0.02 -0.25 -0.04 2.39 2.07 2h3uA1 GLN 84 HE21 -0.10 0.32 -0.07 -0.04 6.97 7.07 2h3uA1 GLN 84 HE22 -0.05 -0.05 -0.02 -0.04 7.69 7.53 2h3uA1 LYS 85 H -0.05 0.47 -0.16 -0.55 8.42 8.13 2h3uA1 LYS 85 HA -0.05 -0.00 0.43 -0.75 4.32 3.95 2h3uA1 LYS 85 HB2 -0.03 0.18 0.15 -0.04 1.87 2.13 2h3uA1 LYS 85 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 2h3uA1 LYS 85 HG2 -0.05 0.35 0.15 -0.04 1.46 1.87 2h3uA1 LYS 85 HG3 -0.04 -0.06 0.03 -0.04 1.46 1.36 2h3uA1 LYS 85 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 2h3uA1 LYS 85 HD3 -0.04 -0.01 0.05 -0.04 1.68 1.65 2h3uA1 LYS 85 HE2 -0.05 -0.10 -0.17 -0.04 2.99 2.63 2h3uA1 LYS 85 HE3 -0.05 0.01 0.05 -0.04 2.99 2.96 2h3uA1 GLY 86 H -0.02 0.42 -0.27 -0.55 8.43 8.02 2h3uA1 GLY 86 HA2 -0.00 0.01 0.42 -0.51 4.01 3.93 2h3uA1 GLY 86 HA3 0.03 0.09 0.33 -0.51 4.01 3.95 2h3uA1 LEU 87 H -0.04 0.49 -0.13 -0.55 8.37 8.15 2h3uA1 LEU 87 HA -0.10 0.02 0.41 -0.75 4.35 3.92 2h3uA1 LEU 87 HB2 -0.19 0.16 0.17 -0.04 1.64 1.74 2h3uA1 LEU 87 HB3 -0.59 -0.04 -0.00 -0.04 1.64 0.97 2h3uA1 LEU 87 HG 0.01 0.15 -0.01 -0.04 1.64 1.75 2h3uA1 LEU 87 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.64 2h3uA1 LEU 87 HD23 0.09 0.02 -0.08 -0.04 0.89 0.87 2h3uA1 GLU 88 H -0.12 0.48 -0.14 -0.55 8.60 8.27 2h3uA1 GLU 88 HA -0.15 0.03 0.46 -0.75 4.29 3.87 2h3uA1 GLU 88 HB2 -0.07 0.09 0.16 -0.04 2.09 2.23 2h3uA1 GLU 88 HB3 -0.07 -0.04 0.06 -0.04 1.99 1.91 2h3uA1 GLU 88 HG2 -0.13 -0.01 0.05 -0.04 2.34 2.21 2h3uA1 GLU 88 HG3 -0.12 0.16 0.09 -0.04 2.34 2.42 2h3uA1 ARG 89 H -0.05 0.51 -0.20 -0.55 8.46 8.17 2h3uA1 ARG 89 HA -0.03 0.02 0.49 -0.75 4.34 4.07 2h3uA1 ARG 89 HB2 -0.02 0.16 0.18 -0.04 1.90 2.18 2h3uA1 ARG 89 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 2h3uA1 ARG 89 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.57 2h3uA1 ARG 89 HG3 -0.02 0.26 0.04 -0.04 1.67 1.91 2h3uA1 ARG 89 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.15 2h3uA1 ARG 89 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2h3uA1 ARG 90 H -0.05 0.53 -0.15 -0.55 8.46 8.23 2h3uA1 ARG 90 HA -0.04 -0.00 0.38 -0.75 4.34 3.92 2h3uA1 ARG 90 HB2 -0.05 0.11 0.17 -0.04 1.90 2.08 2h3uA1 ARG 90 HB3 -0.05 0.08 0.14 -0.04 1.80 1.93 2h3uA1 ARG 90 HG2 -0.14 -0.06 -0.00 -0.04 1.67 1.43 2h3uA1 ARG 90 HG3 -0.18 -0.02 0.03 -0.04 1.67 1.46 2h3uA1 ARG 90 HD2 -0.56 -0.04 0.00 -0.04 3.22 2.59 2h3uA1 ARG 90 HD3 -0.16 -0.01 0.04 -0.04 3.22 3.05 2h3uA1 ALA 91 H -0.06 0.52 -0.14 -0.55 8.40 8.17 2h3uA1 ALA 91 HA 0.15 -0.07 0.37 -0.75 4.34 4.03 2h3uA1 ALA 91 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 2h3uA1 LYS 92 H -0.01 0.28 -0.52 -0.55 8.42 7.62 2h3uA1 LYS 92 HA 0.01 0.08 0.60 -0.75 4.32 4.26 2h3uA1 LYS 92 HB2 -0.01 0.14 0.16 -0.04 1.87 2.12 2h3uA1 LYS 92 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.73 2h3uA1 LYS 92 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 2h3uA1 LYS 92 HG3 -0.02 0.21 0.08 -0.04 1.46 1.69 2h3uA1 LYS 92 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 2h3uA1 LYS 92 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 2h3uA1 LYS 92 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2h3uA1 LYS 92 HE3 -0.03 0.08 -0.06 -0.04 2.99 2.94 2h3uA1 LYS 93 H -0.01 0.33 -0.15 -0.55 8.42 8.04 2h3uA1 LYS 93 HA -0.00 0.11 0.76 -0.75 4.32 4.44 2h3uA1 LYS 93 HB2 -0.02 -0.09 0.13 -0.04 1.87 1.85 2h3uA1 LYS 93 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.73 2h3uA1 LYS 93 HG2 -0.02 0.24 0.17 -0.04 1.46 1.81 2h3uA1 LYS 93 HG3 -0.03 0.14 0.01 -0.04 1.46 1.54 2h3uA1 LYS 93 HD2 -0.04 -0.05 -0.03 -0.04 1.69 1.52 2h3uA1 LYS 93 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 2h3uA1 LYS 93 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2h3uA1 LYS 93 HE3 -0.01 0.03 -0.14 -0.04 2.99 2.83 2h3uA1 MET 94 H 0.01 0.33 -0.29 -0.55 8.47 7.97 2h3uA1 MET 94 HA -0.00 0.14 0.84 -0.75 4.52 4.74 2h3uA1 MET 94 HB2 0.00 0.06 -0.21 -0.04 2.15 1.96 2h3uA1 MET 94 HB3 -0.03 -0.16 -0.08 -0.04 2.03 1.72 2h3uA1 MET 94 HG2 -0.05 0.01 -0.06 -0.04 2.63 2.48 2h3uA1 MET 94 HG3 -0.05 0.00 -0.38 -0.04 2.56 2.09 2h3uA1 MET 94 HE3 -0.19 -0.01 -0.03 -0.04 2.10 1.83 2h3uA1 GLU 95 H 0.02 0.11 0.10 -0.55 8.60 8.28 2h3uA1 GLU 95 HA 0.08 0.16 0.47 -0.75 4.29 4.25 2h3uA1 GLU 95 HB2 0.05 -0.06 0.08 -0.04 2.09 2.12 2h3uA1 GLU 95 HB3 0.29 0.03 0.03 -0.04 1.99 2.31 2h3uA1 GLU 95 HG2 0.10 0.05 0.02 -0.04 2.34 2.47 2h3uA1 GLU 95 HG3 0.05 -0.03 0.03 -0.04 2.34 2.35 2h3uA1 ASN 96 H -0.02 0.12 -0.20 -0.55 8.53 7.89 2h3uA1 ASN 96 HA -0.04 0.16 0.67 -0.75 4.76 4.79 2h3uA1 ASN 96 HB2 -0.11 0.28 -0.12 -0.04 2.88 2.89 2h3uA1 ASN 96 HB3 -0.12 -0.10 0.10 -0.04 2.79 2.62 2h3uA1 ASN 96 HD21 -0.19 -0.11 -0.14 -0.04 7.03 6.55 2h3uA1 ASN 96 HD22 -0.12 0.53 -0.06 -0.04 7.74 8.05 2h3uA1 TRP 97 H 0.09 0.32 0.04 -0.55 7.97 7.88 2h3uA1 TRP 97 HA -0.19 0.13 0.28 -0.75 4.62 4.08 2h3uA1 TRP 97 HB2 -0.14 -0.01 -0.01 -0.04 3.23 3.03 2h3uA1 TRP 97 HB3 -0.09 0.08 -0.06 -0.04 3.23 3.12 2h3uA1 TRP 97 HD1 -0.08 0.23 -0.04 -0.04 7.22 7.29 2h3uA1 TRP 97 HE1 -0.11 0.48 -0.24 -0.04 10.20 10.29 2h3uA1 TRP 97 HE3 0.15 -0.00 -0.31 -0.04 7.59 7.39 2h3uA1 TRP 97 HZ2 0.00 0.03 -0.08 -0.04 7.44 7.35 2h3uA1 TRP 97 HZ3 0.54 -0.05 -0.01 -0.04 7.13 7.57 2h3uA1 TRP 97 HH2 0.19 0.08 -0.22 -0.04 7.19 7.19 2h3uA1 LEU 98 H -0.84 0.04 -0.31 -0.55 8.37 6.72 2h3uA1 LEU 98 HA -0.21 0.19 0.77 -0.75 4.35 4.35 2h3uA1 LEU 98 HB2 -2.29 0.05 -0.03 -0.04 1.64 -0.67 2h3uA1 LEU 98 HB3 -0.90 0.02 0.02 -0.04 1.64 0.75 2h3uA1 LEU 98 HG -0.18 -0.02 -0.22 -0.04 1.64 1.18 2h3uA1 LEU 98 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2h3uA1 LEU 98 HD23 -0.50 0.01 -0.01 -0.04 0.89 0.35 2h3uA1 SER 99 H -0.24 0.11 -0.13 -0.55 8.46 7.65 2h3uA1 SER 99 HA -0.00 0.07 0.32 -0.75 4.49 4.12 2h3uA1 SER 99 HB2 -0.09 0.04 0.13 -0.04 3.95 3.98 2h3uA1 SER 99 HB3 -0.03 0.06 -0.03 -0.04 3.93 3.89 2h3uA1 GLU 100 H -0.05 0.19 -0.09 -0.55 8.60 8.10 2h3uA1 GLU 100 HA 0.06 0.09 0.46 -0.75 4.29 4.14 2h3uA1 GLU 100 HB2 -0.03 0.03 0.08 -0.04 2.09 2.14 2h3uA1 GLU 100 HB3 -0.10 0.02 0.05 -0.04 1.99 1.92 2h3uA1 GLU 100 HG2 0.08 0.00 -0.27 -0.04 2.34 2.11 2h3uA1 GLU 100 HG3 0.05 -0.00 0.02 -0.04 2.34 2.36 2h3uA1 TRP 101 H 0.15 0.17 -0.21 -0.55 7.97 7.53 2h3uA1 TRP 101 HA 0.05 0.04 0.40 -0.75 4.62 4.36 2h3uA1 TRP 101 HB2 0.11 0.12 0.16 -0.04 3.23 3.58 2h3uA1 TRP 101 HB3 0.14 -0.03 -0.05 -0.04 3.23 3.24 2h3uA1 TRP 101 HD1 0.06 -0.02 -0.02 -0.04 7.22 7.20 2h3uA1 TRP 101 HE1 0.06 0.02 -0.03 -0.04 10.20 10.21 2h3uA1 TRP 101 HE3 0.46 -0.04 0.03 -0.04 7.59 8.01 2h3uA1 TRP 101 HZ2 0.08 0.03 -0.14 -0.04 7.44 7.37 2h3uA1 TRP 101 HZ3 0.35 -0.06 0.02 -0.04 7.13 7.40 2h3uA1 TRP 101 HH2 0.09 -0.02 -0.05 -0.04 7.19 7.17 2h3uA1 TRP 102 H 0.39 0.67 -0.10 -0.55 7.97 8.38 2h3uA1 TRP 102 HA 0.02 -0.00 0.41 -0.75 4.62 4.30 2h3uA1 TRP 102 HB2 -0.02 -0.05 0.04 -0.04 3.23 3.16 2h3uA1 TRP 102 HB3 -0.01 0.13 0.05 -0.04 3.23 3.36 2h3uA1 TRP 102 HD1 0.06 0.07 -0.13 -0.04 7.22 7.17 2h3uA1 TRP 102 HE1 0.07 0.04 -0.09 -0.04 10.20 10.18 2h3uA1 TRP 102 HE3 -0.03 -0.02 -0.02 -0.04 7.59 7.49 2h3uA1 TRP 102 HZ2 -0.11 0.03 -0.07 -0.04 7.44 7.25 2h3uA1 TRP 102 HZ3 -0.03 -0.01 -0.06 -0.04 7.13 6.98 2h3uA1 TRP 102 HH2 -0.07 0.02 -0.07 -0.04 7.19 7.03 2h3uA1 LEU 103 H 0.19 0.57 -0.05 -0.55 8.37 8.53 2h3uA1 LEU 103 HA 0.07 0.05 0.40 -0.75 4.35 4.12 2h3uA1 LEU 103 HB2 0.13 0.06 0.11 -0.04 1.64 1.90 2h3uA1 LEU 103 HB3 0.08 0.06 0.16 -0.04 1.64 1.90 2h3uA1 LEU 103 HG 0.06 -0.07 -0.20 -0.04 1.64 1.39 2h3uA1 LEU 103 HD13 0.11 0.01 0.05 -0.04 0.93 1.06 2h3uA1 LEU 103 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.86 2h3uA1 LYS 104 H 0.05 0.50 -0.23 -0.55 8.42 8.19 2h3uA1 LYS 104 HA -0.00 -0.03 0.53 -0.75 4.32 4.07 2h3uA1 LYS 104 HB2 0.09 0.11 0.17 -0.04 1.87 2.20 2h3uA1 LYS 104 HB3 0.03 -0.02 -0.05 -0.04 1.79 1.70 2h3uA1 LYS 104 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 2h3uA1 LYS 104 HG3 0.07 0.04 0.03 -0.04 1.46 1.56 2h3uA1 LYS 104 HD2 0.15 0.00 -0.06 -0.04 1.69 1.73 2h3uA1 LYS 104 HD3 0.09 -0.02 -0.04 -0.04 1.68 1.67 2h3uA1 LYS 104 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 2h3uA1 LYS 104 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 2h3uA1 THR 105 H -0.09 0.58 0.06 -0.55 8.28 8.28 2h3uA1 THR 105 HA -0.14 0.05 0.39 -0.75 4.39 3.93 2h3uA1 THR 105 HB -0.18 -0.03 0.01 -0.04 4.32 4.09 2h3uA1 THR 105 HG23 -0.08 0.02 0.05 -0.04 1.22 1.17 2h3uA1 ALA 106 H -0.72 0.53 -0.15 -0.55 8.40 7.52 2h3uA1 ALA 106 HA -0.92 0.09 0.59 -0.75 4.34 3.34 2h3uA1 ALA 106 HB3 -2.17 -0.00 0.04 -0.04 1.41 -0.77 2h3uA1 TYR 107 H -0.36 0.26 -0.20 -0.55 8.29 7.44 2h3uA1 TYR 107 HA -0.04 0.27 1.09 -0.75 4.56 5.12 2h3uA1 TYR 107 HB2 -0.09 0.06 0.13 -0.04 3.06 3.11 2h3uA1 TYR 107 HB3 -0.03 -0.07 -0.05 -0.04 2.98 2.80 2h3uA1 TYR 107 HD2 -0.14 0.03 -0.05 -0.04 7.15 6.95 2h3uA1 TYR 107 HE2 -0.29 -0.01 -0.12 -0.04 6.85 6.40 2h3uA1 LEU 108 H 0.06 0.50 0.29 -0.55 8.37 8.67 2h3uA1 LEU 108 HA 0.05 0.02 0.39 -0.75 4.35 4.05 2h3uA1 LEU 108 HB2 0.02 -0.06 0.13 -0.04 1.64 1.68 2h3uA1 LEU 108 HB3 0.02 0.12 0.07 -0.04 1.64 1.81 2h3uA1 LEU 108 HG 0.06 0.10 -0.07 -0.04 1.64 1.69 2h3uA1 LEU 108 HD13 0.03 0.03 -0.05 -0.04 0.93 0.90 2h3uA1 LEU 108 HD23 0.04 -0.02 -0.24 -0.04 0.89 0.63 2h3uA1 GLN 109 H -0.02 0.73 -0.09 -0.55 8.47 8.55 2h3uA1 GLN 109 HA 0.00 0.14 0.81 -0.75 4.36 4.56 2h3uA1 GLN 109 HB2 -0.04 0.14 -0.04 -0.04 2.15 2.17 2h3uA1 GLN 109 HB3 -0.01 -0.08 0.09 -0.04 2.02 1.99 2h3uA1 GLN 109 HG2 0.00 0.01 -0.10 -0.04 2.40 2.27 2h3uA1 GLN 109 HG3 -0.00 -0.06 -0.13 -0.04 2.39 2.15 2h3uA1 GLN 109 HE21 -0.02 -0.05 -0.08 -0.04 6.97 6.78 2h3uA1 GLN 109 HE22 -0.04 0.09 -0.15 -0.04 7.69 7.55 2h3uA1 PHE 110 H 0.10 0.33 -0.52 -0.55 8.34 7.70 2h3uA1 PHE 110 HA -0.11 -0.02 0.59 -0.75 4.62 4.33 2h3uA1 PHE 110 HB2 -0.19 0.11 -0.13 -0.04 3.15 2.90 2h3uA1 PHE 110 HB3 -0.09 0.13 0.14 -0.04 3.06 3.20 2h3uA1 PHE 110 HD2 -0.07 -0.01 0.03 -0.04 7.28 7.18 2h3uA1 PHE 110 HE2 -0.03 0.05 -0.08 -0.04 7.38 7.27 2h3uA1 PHE 110 HZ -0.07 0.00 -0.02 -0.04 7.32 7.20 2h3uA1 ARG 111 H -0.11 0.13 0.16 -0.55 8.46 8.09 2h3uA1 ARG 111 HA -0.29 0.19 0.53 -0.75 4.34 4.01 2h3uA1 ARG 111 HB2 -0.09 -0.03 0.06 -0.04 1.90 1.79 2h3uA1 ARG 111 HB3 -0.22 -0.20 0.10 -0.04 1.80 1.43 2h3uA1 ARG 111 HG2 -0.02 0.20 0.05 -0.04 1.67 1.86 2h3uA1 ARG 111 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 2h3uA1 ARG 111 HD2 -0.09 0.04 -0.42 -0.04 3.22 2.70 2h3uA1 ARG 111 HD3 -0.02 0.19 -0.09 -0.04 3.22 3.25 2h3uA1 GLN 112 H -1.11 0.07 -0.16 -0.55 8.47 6.73 2h3uA1 GLN 112 HA -0.44 -0.04 0.47 -0.75 4.36 3.60 2h3uA1 GLN 112 HB2 -1.42 0.08 -0.01 -0.04 2.15 0.76 2h3uA1 GLN 112 HB3 -0.58 0.08 0.06 -0.04 2.02 1.54 2h3uA1 GLN 112 HG2 -0.38 -0.10 0.04 -0.04 2.40 1.92 2h3uA1 GLN 112 HG3 -0.26 0.07 0.01 -0.04 2.39 2.16 2h3uA1 GLN 112 HE21 -0.06 -0.04 -0.01 -0.04 6.97 6.82 2h3uA1 GLN 112 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 2h3uA1 PRO 113 HA -0.12 0.15 0.30 -0.51 4.44 4.27 2h3uA1 PRO 113 HB2 0.14 0.06 0.01 -0.04 2.28 2.45 2h3uA1 PRO 113 HB3 -0.07 0.31 -0.07 -0.04 2.02 2.15 2h3uA1 PRO 113 HG2 0.09 0.01 0.02 -0.04 2.03 2.11 2h3uA1 PRO 113 HG3 -0.00 -0.12 -0.29 -0.04 2.03 1.57 2h3uA1 PRO 113 HD2 -0.12 0.13 0.16 -0.04 3.68 3.81 2h3uA1 PRO 113 HD3 -0.09 0.01 0.22 -0.04 3.65 3.75 2h3uA1 VAL 114 H -0.08 0.19 0.12 -0.55 8.24 7.92 2h3uA1 VAL 114 HA 0.04 0.16 0.46 -0.75 4.13 4.04 2h3uA1 VAL 114 HB 0.03 -0.08 0.07 -0.04 2.12 2.11 2h3uA1 VAL 114 HG13 0.04 0.02 0.00 -0.04 0.97 0.99 2h3uA1 VAL 114 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.92 2h3uA1 VAL 115 H -0.21 0.08 -0.11 -0.55 8.24 7.45 2h3uA1 VAL 115 HA -0.27 0.14 0.41 -0.75 4.13 3.67 2h3uA1 VAL 115 HB -0.35 0.02 0.10 -0.04 2.12 1.84 2h3uA1 VAL 115 HG13 -0.37 0.05 -0.04 -0.04 0.97 0.57 2h3uA1 VAL 115 HG23 -1.16 0.01 0.06 -0.04 0.95 -0.18 2h3uA1 ILE 116 H -0.11 0.33 0.14 -0.55 8.25 8.06 2h3uA1 ILE 116 HA -0.05 0.01 0.34 -0.75 4.18 3.73 2h3uA1 ILE 116 HB -0.70 0.22 -0.04 -0.04 1.89 1.33 2h3uA1 ILE 116 HG12 0.06 -0.03 -0.12 -0.04 1.49 1.35 2h3uA1 ILE 116 HG13 -0.08 -0.04 -0.32 -0.04 1.21 0.73 2h3uA1 ILE 116 HG23 -0.19 -0.00 -0.19 -0.04 0.93 0.51 2h3uA1 ILE 116 HD13 -0.15 -0.01 -0.20 -0.04 0.88 0.49 2h3uA1 TYR 117 H -0.36 0.72 -0.39 -0.55 8.29 7.71 2h3uA1 TYR 117 HA 0.19 0.09 0.42 -0.75 4.56 4.51 2h3uA1 TYR 117 HB2 0.05 0.33 -0.09 -0.04 3.06 3.30 2h3uA1 TYR 117 HB3 0.26 -0.06 0.01 -0.04 2.98 3.16 2h3uA1 TYR 117 HD2 0.07 0.14 -0.07 -0.04 7.15 7.26 2h3uA1 TYR 117 HE2 -0.02 -0.06 -0.04 -0.04 6.85 6.69 2h3uA1 SER 118 H 0.11 0.26 -0.35 -0.55 8.46 7.93 2h3uA1 SER 118 HA 0.19 0.16 0.82 -0.75 4.49 4.91 2h3uA1 SER 118 HB2 0.38 0.08 -0.18 -0.04 3.95 4.20 2h3uA1 SER 118 HB3 0.16 -0.06 0.13 -0.04 3.93 4.13 2h3uA1 SER 119 H 0.03 0.62 0.20 -0.55 8.46 8.76 2h3uA1 SER 119 HA -0.20 0.11 0.69 -0.75 4.49 4.34 2h3uA1 SER 119 HB2 -0.00 -0.11 0.07 -0.04 3.95 3.86 2h3uA1 SER 119 HB3 -0.06 0.12 -0.10 -0.04 3.93 3.85 2h3uA1 PRO 120 HA -0.05 0.14 0.62 -0.51 4.44 4.64 2h3uA1 PRO 120 HB2 -0.30 -0.08 -0.01 -0.04 2.28 1.85 2h3uA1 PRO 120 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.96 2h3uA1 PRO 120 HG2 -0.65 -0.07 0.04 -0.04 2.03 1.31 2h3uA1 PRO 120 HG3 -0.15 0.08 0.05 -0.04 2.03 1.96 2h3uA1 PRO 120 HD2 -1.50 0.11 0.26 -0.04 3.68 2.51 2h3uA1 PRO 120 HD3 -0.44 0.29 0.49 -0.04 3.65 3.96 2h3uA1 GLY 121 H -0.34 0.50 0.39 -0.55 8.43 8.43 2h3uA1 GLY 121 HA2 -0.18 0.30 0.99 -0.51 4.01 4.61 2h3uA1 GLY 121 HA3 -0.30 -0.06 0.23 -0.51 4.01 3.37 2h3uA1 VAL 122 H -0.15 0.70 0.37 -0.55 8.24 8.61 2h3uA1 VAL 122 HA -0.36 0.24 1.03 -0.75 4.13 4.29 2h3uA1 VAL 122 HB -0.05 -0.09 0.00 -0.04 2.12 1.94 2h3uA1 VAL 122 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.63 2h3uA1 VAL 122 HG23 -0.08 0.01 -0.40 -0.04 0.95 0.44 2h3uA1 ILE 123 H 0.16 0.62 0.28 -0.55 8.25 8.76 2h3uA1 ILE 123 HA 0.16 0.17 1.02 -0.75 4.18 4.77 2h3uA1 ILE 123 HB 0.24 -0.02 0.14 -0.04 1.89 2.21 2h3uA1 ILE 123 HG12 0.14 0.04 -0.17 -0.04 1.49 1.46 2h3uA1 ILE 123 HG13 0.53 -0.02 -0.25 -0.04 1.21 1.44 2h3uA1 ILE 123 HG23 0.08 -0.00 -0.15 -0.04 0.93 0.81 2h3uA1 ILE 123 HD13 -0.08 -0.04 -0.12 -0.04 0.88 0.61 2h3uA1 LEU 124 H 0.11 0.60 0.37 -0.55 8.37 8.90 2h3uA1 LEU 124 HA 0.09 0.07 0.68 -0.75 4.35 4.43 2h3uA1 LEU 124 HB2 0.15 0.04 -0.21 -0.04 1.64 1.58 2h3uA1 LEU 124 HB3 0.13 0.04 0.00 -0.04 1.64 1.77 2h3uA1 LEU 124 HG 0.12 -0.08 -0.20 -0.04 1.64 1.44 2h3uA1 LEU 124 HD13 0.21 0.01 -0.12 -0.04 0.93 0.98 2h3uA1 LEU 124 HD23 0.08 -0.00 -0.18 -0.04 0.89 0.75 2h3uA1 PRO 125 HA 0.04 0.00 0.45 -0.51 4.44 4.42 2h3uA1 PRO 125 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 2h3uA1 PRO 125 HB3 0.02 0.02 0.05 -0.04 2.02 2.08 2h3uA1 PRO 125 HG2 0.06 -0.06 -0.01 -0.04 2.03 1.97 2h3uA1 PRO 125 HG3 0.06 0.20 -0.08 -0.04 2.03 2.17 2h3uA1 PRO 125 HD2 0.08 0.09 0.07 -0.04 3.68 3.88 2h3uA1 PRO 125 HD3 0.07 0.08 -0.03 -0.04 3.65 3.73 2h3uA1 LYS 126 H 0.00 0.03 0.16 -0.55 8.42 8.06 2h3uA1 LYS 126 HA -0.05 0.07 0.42 -0.75 4.32 4.00 2h3uA1 LYS 126 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 2h3uA1 LYS 126 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.71 2h3uA1 LYS 126 HG2 -0.14 0.25 -0.17 -0.04 1.46 1.36 2h3uA1 LYS 126 HG3 -0.06 -0.10 -0.45 -0.04 1.46 0.81 2h3uA1 LYS 126 HD2 0.11 -0.09 -0.06 -0.04 1.69 1.61 2h3uA1 LYS 126 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 2h3uA1 LYS 126 HE2 -0.11 0.16 0.03 -0.04 2.99 3.04 2h3uA1 LYS 126 HE3 0.02 -0.13 -0.15 -0.04 2.99 2.69 2h3uA1 GLN 127 H -0.26 0.62 0.28 -0.55 8.47 8.56 2h3uA1 GLN 127 HA -0.21 0.14 0.70 -0.75 4.36 4.23 2h3uA1 GLN 127 HB2 -0.46 0.01 0.08 -0.04 2.15 1.74 2h3uA1 GLN 127 HB3 -0.31 -0.15 0.11 -0.04 2.02 1.64 2h3uA1 GLN 127 HG2 -0.48 0.11 0.03 -0.04 2.40 2.02 2h3uA1 GLN 127 HG3 -2.04 -0.04 -0.01 -0.04 2.39 0.26 2h3uA1 GLN 127 HE21 -0.04 -0.09 -0.17 -0.04 6.97 6.63 2h3uA1 GLN 127 HE22 -0.13 0.59 -0.20 -0.04 7.69 7.91 2h3uA1 ASP 128 H -0.14 0.13 0.11 -0.55 8.40 7.95 2h3uA1 ASP 128 HA -0.19 0.26 0.67 -0.75 4.63 4.61 2h3uA1 ASP 128 HB2 -0.06 -0.02 0.11 -0.04 2.71 2.69 2h3uA1 ASP 128 HB3 -0.08 0.04 0.03 -0.04 2.70 2.64 2h3uA1 PHE 129 H -0.19 0.05 -0.26 -0.55 8.34 7.40 2h3uA1 PHE 129 HA -0.03 -0.03 0.39 -0.75 4.62 4.20 2h3uA1 PHE 129 HB2 -0.00 -0.21 -0.15 -0.04 3.15 2.75 2h3uA1 PHE 129 HB3 -0.01 0.08 -0.09 -0.04 3.06 3.00 2h3uA1 PHE 129 HD2 -0.08 -0.01 -0.32 -0.04 7.28 6.83 2h3uA1 PHE 129 HE2 -0.05 0.07 -0.18 -0.04 7.38 7.17 2h3uA1 PHE 129 HZ 0.07 0.35 -0.11 -0.04 7.32 7.59 2h3uA1 VAL 130 H 0.12 -0.07 0.22 -0.55 8.24 7.96 2h3uA1 VAL 130 HA 0.03 0.33 0.95 -0.75 4.13 4.69 2h3uA1 VAL 130 HB 0.02 -0.02 0.04 -0.04 2.12 2.11 2h3uA1 VAL 130 HG13 -0.02 0.07 -0.06 -0.04 0.97 0.92 2h3uA1 VAL 130 HG23 0.02 -0.03 0.06 -0.04 0.95 0.97 2h3uA1 ASP 131 H 0.10 -0.07 0.19 -0.55 8.40 8.07 2h3uA1 ASP 131 HA 0.03 0.36 1.00 -0.75 4.63 5.27 2h3uA1 ASP 131 HB2 -0.03 -0.06 0.17 -0.04 2.71 2.75 2h3uA1 ASP 131 HB3 0.01 0.14 0.05 -0.04 2.70 2.86 2h3uA1 LEU 132 H -0.09 0.24 0.17 -0.55 8.37 8.14 2h3uA1 LEU 132 HA -0.29 0.14 0.37 -0.75 4.35 3.82 2h3uA1 LEU 132 HB2 -0.33 -0.03 0.10 -0.04 1.64 1.35 2h3uA1 LEU 132 HB3 -0.84 0.08 0.04 -0.04 1.64 0.88 2h3uA1 LEU 132 HG -0.34 0.08 0.05 -0.04 1.64 1.38 2h3uA1 LEU 132 HD13 -0.26 0.02 0.02 -0.04 0.93 0.67 2h3uA1 LEU 132 HD23 -0.05 -0.02 0.12 -0.04 0.89 0.90 2h3uA1 GLN 133 H -0.09 0.05 -0.28 -0.55 8.47 7.60 2h3uA1 GLN 133 HA 0.07 0.14 0.37 -0.75 4.36 4.19 2h3uA1 GLN 133 HB2 -0.01 0.00 0.07 -0.04 2.15 2.17 2h3uA1 GLN 133 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.93 2h3uA1 GLN 133 HG2 0.08 0.01 -0.01 -0.04 2.40 2.44 2h3uA1 GLN 133 HG3 0.22 0.04 0.01 -0.04 2.39 2.62 2h3uA1 GLN 133 HE21 -0.10 0.02 -0.04 -0.04 6.97 6.82 2h3uA1 GLN 133 HE22 -0.27 0.00 -0.06 -0.04 7.69 7.33 2h3uA1 GLY 134 H -0.03 0.12 -0.20 -0.55 8.43 7.78 2h3uA1 GLY 134 HA2 -0.02 0.11 0.46 -0.51 4.01 4.05 2h3uA1 GLY 134 HA3 0.07 -0.04 0.31 -0.51 4.01 3.83 2h3uA1 GLN 135 H -0.28 0.42 -0.17 -0.55 8.47 7.89 2h3uA1 GLN 135 HA -1.93 0.06 0.34 -0.75 4.36 2.08 2h3uA1 GLN 135 HB2 -0.52 0.03 -0.02 -0.04 2.15 1.60 2h3uA1 GLN 135 HB3 -0.38 0.07 0.12 -0.04 2.02 1.80 2h3uA1 GLN 135 HG2 -0.19 -0.04 -0.28 -0.04 2.40 1.85 2h3uA1 GLN 135 HG3 -0.39 0.12 -0.08 -0.04 2.39 1.99 2h3uA1 GLN 135 HE21 0.38 0.12 -0.14 -0.04 6.97 7.28 2h3uA1 GLN 135 HE22 0.20 0.17 -0.16 -0.04 7.69 7.87 2h3uA1 LEU 136 H -0.18 0.53 -0.16 -0.55 8.37 8.02 2h3uA1 LEU 136 HA -0.05 0.05 0.39 -0.75 4.35 4.00 2h3uA1 LEU 136 HB2 0.15 0.07 0.06 -0.04 1.64 1.87 2h3uA1 LEU 136 HB3 -0.11 -0.02 -0.01 -0.04 1.64 1.45 2h3uA1 LEU 136 HG -0.40 0.19 0.06 -0.04 1.64 1.45 2h3uA1 LEU 136 HD13 -0.44 -0.02 -0.17 -0.04 0.93 0.26 2h3uA1 LEU 136 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 2h3uA1 ARG 137 H 0.05 0.35 -0.35 -0.55 8.46 7.95 2h3uA1 ARG 137 HA -0.01 0.00 0.39 -0.75 4.34 3.97 2h3uA1 ARG 137 HB2 -0.20 0.12 0.16 -0.04 1.90 1.94 2h3uA1 ARG 137 HB3 -0.02 0.10 0.21 -0.04 1.80 2.05 2h3uA1 ARG 137 HG2 -0.05 -0.00 -0.06 -0.04 1.67 1.52 2h3uA1 ARG 137 HG3 -0.10 -0.02 -0.02 -0.04 1.67 1.49 2h3uA1 ARG 137 HD2 -0.25 -0.04 -0.04 -0.04 3.22 2.84 2h3uA1 ARG 137 HD3 -0.19 -0.00 -0.03 -0.04 3.22 2.96 2h3uA1 PHE 138 H 0.07 0.61 -0.18 -0.55 8.34 8.28 2h3uA1 PHE 138 HA 0.02 0.06 0.46 -0.75 4.62 4.41 2h3uA1 PHE 138 HB2 0.11 -0.06 0.10 -0.04 3.15 3.25 2h3uA1 PHE 138 HB3 -0.13 0.17 0.17 -0.04 3.06 3.22 2h3uA1 PHE 138 HD2 0.10 0.04 -0.03 -0.04 7.28 7.35 2h3uA1 PHE 138 HE2 0.12 0.03 -0.05 -0.04 7.38 7.43 2h3uA1 PHE 138 HZ 0.10 0.01 -0.07 -0.04 7.32 7.31 2h3uA1 ALA 139 H -0.01 0.52 -0.11 -0.55 8.40 8.25 2h3uA1 ALA 139 HA -0.25 0.02 0.35 -0.75 4.34 3.71 2h3uA1 ALA 139 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2h3uA1 ALA 140 H 0.00 0.70 -0.21 -0.55 8.40 8.34 2h3uA1 ALA 140 HA -0.02 -0.01 0.34 -0.75 4.34 3.89 2h3uA1 ALA 140 HB3 0.08 0.04 0.08 -0.04 1.41 1.57 2h3uA1 LYS 141 H -0.08 0.45 -0.27 -0.55 8.42 7.97 2h3uA1 LYS 141 HA 0.03 -0.05 0.43 -0.75 4.32 3.97 2h3uA1 LYS 141 HB2 -0.02 0.15 0.25 -0.04 1.87 2.22 2h3uA1 LYS 141 HB3 -0.05 0.02 0.03 -0.04 1.79 1.75 2h3uA1 LYS 141 HG2 0.04 -0.12 0.05 -0.04 1.46 1.39 2h3uA1 LYS 141 HG3 0.06 0.08 0.05 -0.04 1.46 1.61 2h3uA1 LYS 141 HD2 0.15 -0.06 -0.01 -0.04 1.69 1.72 2h3uA1 LYS 141 HD3 0.25 -0.13 0.04 -0.04 1.68 1.80 2h3uA1 LYS 141 HE2 -0.01 0.14 -0.02 -0.04 2.99 3.05 2h3uA1 LYS 141 HE3 -0.14 0.19 0.05 -0.04 2.99 3.04 2h3uA1 LEU 142 H -0.36 0.60 -0.16 -0.55 8.37 7.90 2h3uA1 LEU 142 HA -0.28 0.02 0.38 -0.75 4.35 3.71 2h3uA1 LEU 142 HB2 -0.80 0.04 0.06 -0.04 1.64 0.89 2h3uA1 LEU 142 HB3 -0.37 0.16 0.16 -0.04 1.64 1.54 2h3uA1 LEU 142 HG -0.39 -0.06 -0.05 -0.04 1.64 1.10 2h3uA1 LEU 142 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 2h3uA1 LEU 142 HD23 -0.62 -0.01 -0.32 -0.04 0.89 -0.10 2h3uA1 ILE 143 H -0.15 0.64 -0.11 -0.55 8.25 8.08 2h3uA1 ILE 143 HA 0.03 0.01 0.35 -0.75 4.18 3.82 2h3uA1 ILE 143 HB -0.04 0.09 0.10 -0.04 1.89 2.01 2h3uA1 ILE 143 HG12 0.16 -0.04 -0.04 -0.04 1.49 1.53 2h3uA1 ILE 143 HG13 -0.02 0.25 0.04 -0.04 1.21 1.44 2h3uA1 ILE 143 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.73 2h3uA1 ILE 143 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.66 2h3uA1 GLU 144 H -0.10 0.55 -0.22 -0.55 8.60 8.28 2h3uA1 GLU 144 HA -0.13 0.04 0.38 -0.75 4.29 3.83 2h3uA1 GLU 144 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.05 2h3uA1 GLU 144 HB3 -0.01 0.15 0.14 -0.04 1.99 2.22 2h3uA1 GLU 144 HG2 -0.11 0.03 -0.17 -0.04 2.34 2.04 2h3uA1 GLU 144 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 2h3uA1 GLY 145 H -0.29 0.57 -0.23 -0.55 8.43 7.93 2h3uA1 GLY 145 HA2 -1.25 0.00 0.40 -0.51 4.01 2.66 2h3uA1 GLY 145 HA3 -0.36 0.08 0.35 -0.51 4.01 3.57 2h3uA1 VAL 146 H -0.30 0.58 -0.15 -0.55 8.24 7.81 2h3uA1 VAL 146 HA -0.17 0.01 0.45 -0.75 4.13 3.66 2h3uA1 VAL 146 HB -0.45 0.12 0.11 -0.04 2.12 1.86 2h3uA1 VAL 146 HG13 -0.58 -0.02 -0.11 -0.04 0.97 0.23 2h3uA1 VAL 146 HG23 -0.99 0.08 -0.01 -0.04 0.95 -0.00 2h3uA1 LEU 147 H -0.10 0.61 -0.10 -0.55 8.37 8.23 2h3uA1 LEU 147 HA 0.07 0.01 0.40 -0.75 4.35 4.07 2h3uA1 LEU 147 HB2 -0.11 0.12 0.13 -0.04 1.64 1.75 2h3uA1 LEU 147 HB3 -0.08 -0.04 0.06 -0.04 1.64 1.54 2h3uA1 LEU 147 HG 0.03 0.24 0.06 -0.04 1.64 1.94 2h3uA1 LEU 147 HD13 -0.25 -0.02 -0.03 -0.04 0.93 0.59 2h3uA1 LEU 147 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 2h3uA1 ASP 148 H -0.14 0.41 -0.45 -0.55 8.40 7.66 2h3uA1 ASP 148 HA 0.01 0.03 0.50 -0.75 4.63 4.42 2h3uA1 ASP 148 HB2 -0.26 0.07 0.11 -0.04 2.71 2.59 2h3uA1 ASP 148 HB3 -0.00 0.18 0.15 -0.04 2.70 2.99 2h3uA1 PHE 149 H 0.09 0.47 -0.07 -0.55 8.34 8.27 2h3uA1 PHE 149 HA -0.52 0.00 0.44 -0.75 4.62 3.79 2h3uA1 PHE 149 HB2 -0.27 0.03 0.15 -0.04 3.15 3.03 2h3uA1 PHE 149 HB3 -0.16 0.14 0.19 -0.04 3.06 3.18 2h3uA1 PHE 149 HD2 -0.45 0.02 -0.07 -0.04 7.28 6.74 2h3uA1 PHE 149 HE2 -0.05 0.02 -0.07 -0.04 7.38 7.23 2h3uA1 PHE 149 HZ -0.15 -0.01 -0.08 -0.04 7.32 7.04 2h3uA1 LYS 150 H 0.06 0.60 -0.15 -0.55 8.42 8.38 2h3uA1 LYS 150 HA -0.03 -0.01 0.40 -0.75 4.32 3.93 2h3uA1 LYS 150 HB2 0.11 0.02 0.08 -0.04 1.87 2.04 2h3uA1 LYS 150 HB3 0.09 0.14 0.13 -0.04 1.79 2.11 2h3uA1 LYS 150 HG2 0.07 -0.00 -0.16 -0.04 1.46 1.33 2h3uA1 LYS 150 HG3 0.05 -0.05 0.06 -0.04 1.46 1.48 2h3uA1 LYS 150 HD2 0.17 -0.03 -0.02 -0.04 1.69 1.77 2h3uA1 LYS 150 HD3 0.23 -0.00 -0.02 -0.04 1.68 1.85 2h3uA1 LYS 150 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.02 2h3uA1 LYS 150 HE3 0.15 0.04 -0.01 -0.04 2.99 3.13 2h3uA1 SER 151 H -0.03 0.36 -0.55 -0.55 8.46 7.70 2h3uA1 SER 151 HA -0.00 0.02 0.36 -0.75 4.49 4.12 2h3uA1 SER 151 HB2 -0.04 0.13 0.14 -0.04 3.95 4.14 2h3uA1 SER 151 HB3 0.00 -0.09 0.05 -0.04 3.93 3.85 2h3uA1 MET 152 H -0.23 0.39 -0.22 -0.55 8.47 7.87 2h3uA1 MET 152 HA -0.13 -0.00 0.33 -0.75 4.52 3.97 2h3uA1 MET 152 HB2 -0.57 0.20 0.07 -0.04 2.15 1.82 2h3uA1 MET 152 HB3 -0.30 -0.11 -0.17 -0.04 2.03 1.41 2h3uA1 MET 152 HG2 -0.14 -0.03 -0.06 -0.04 2.63 2.36 2h3uA1 MET 152 HG3 -0.21 0.10 0.05 -0.04 2.56 2.46 2h3uA1 MET 152 HE3 -0.44 0.01 0.02 -0.04 2.10 1.65 2h3uA1 ILE 153 H -0.28 0.34 -0.31 -0.55 8.25 7.44 2h3uA1 ILE 153 HA -0.30 -0.02 0.47 -0.75 4.18 3.57 2h3uA1 ILE 153 HB -0.18 0.15 0.24 -0.04 1.89 2.06 2h3uA1 ILE 153 HG12 -0.45 -0.06 0.00 -0.04 1.49 0.94 2h3uA1 ILE 153 HG13 -0.51 0.08 0.03 -0.04 1.21 0.77 2h3uA1 ILE 153 HG23 -0.62 0.00 -0.12 -0.04 0.93 0.15 2h3uA1 ILE 153 HD13 0.05 0.02 0.02 -0.04 0.88 0.93 2h3uA1 ASP 154 H -0.06 0.67 0.08 -0.55 8.40 8.54 2h3uA1 ASP 154 HA 0.06 0.06 0.41 -0.75 4.63 4.40 2h3uA1 ASP 154 HB2 -0.01 0.05 0.10 -0.04 2.71 2.81 2h3uA1 ASP 154 HB3 -0.00 -0.02 0.07 -0.04 2.70 2.70 2h3uA1 ASN 155 H -0.03 0.38 -0.39 -0.55 8.53 7.95 2h3uA1 ASN 155 HA -0.00 0.15 0.74 -0.75 4.76 4.89 2h3uA1 ASN 155 HB2 -0.03 -0.03 0.05 -0.04 2.88 2.83 2h3uA1 ASN 155 HB3 -0.01 -0.08 0.12 -0.04 2.79 2.79 2h3uA1 ASN 155 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.90 2h3uA1 ASN 155 HD22 -0.01 0.05 -0.09 -0.04 7.74 7.65 2h3uA1 GLU 156 H 0.06 0.43 -0.46 -0.55 8.60 8.09 2h3uA1 GLU 156 HA 0.16 0.01 0.39 -0.75 4.29 4.10 2h3uA1 GLU 156 HB2 -0.03 0.15 -0.18 -0.04 2.09 1.99 2h3uA1 GLU 156 HB3 0.05 -0.16 0.25 -0.04 1.99 2.09 2h3uA1 GLU 156 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 2h3uA1 GLU 156 HG3 0.02 0.17 -0.17 -0.04 2.34 2.31 2h3uA1 THR 157 H -0.04 0.42 -0.19 -0.55 8.28 7.93 2h3uA1 THR 157 HA 0.00 0.16 0.73 -0.75 4.39 4.53 2h3uA1 THR 157 HB -0.03 -0.07 0.11 -0.04 4.32 4.29 2h3uA1 THR 157 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.11 2h3uA1 LEU 158 H -0.09 0.13 -0.26 -0.55 8.37 7.61 2h3uA1 LEU 158 HA -0.25 0.04 0.38 -0.75 4.35 3.76 2h3uA1 LEU 158 HB2 -0.29 0.00 -0.07 -0.04 1.64 1.25 2h3uA1 LEU 158 HB3 -0.22 -0.01 0.01 -0.04 1.64 1.38 2h3uA1 LEU 158 HG -0.50 0.08 -0.07 -0.04 1.64 1.10 2h3uA1 LEU 158 HD13 -0.76 -0.00 -0.02 -0.04 0.93 0.11 2h3uA1 LEU 158 HD23 -0.82 -0.02 -0.03 -0.04 0.89 -0.02 2h3uA1 PRO 159 HA -0.08 0.01 0.38 -0.51 4.44 4.24 2h3uA1 PRO 159 HB2 -0.04 -0.02 -0.04 -0.04 2.28 2.14 2h3uA1 PRO 159 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 2h3uA1 PRO 159 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 2h3uA1 PRO 159 HG3 -0.04 0.07 0.12 -0.04 2.03 2.14 2h3uA1 PRO 159 HD2 -0.17 0.04 0.17 -0.04 3.68 3.68 2h3uA1 PRO 159 HD3 -0.15 0.19 0.27 -0.04 3.65 3.92 2h3uA1 VAL 160 H -0.07 0.07 0.15 -0.55 8.24 7.84 2h3uA1 VAL 160 HA -0.28 0.14 0.61 -0.75 4.13 3.84 2h3uA1 VAL 160 HB -0.07 -0.06 0.11 -0.04 2.12 2.06 2h3uA1 VAL 160 HG13 -0.56 0.01 -0.09 -0.04 0.97 0.29 2h3uA1 VAL 160 HG23 -0.28 0.01 0.03 -0.04 0.95 0.67 2h3uA1 GLU 161 H -0.25 0.19 0.20 -0.55 8.60 8.19 2h3uA1 GLU 161 HA -0.01 0.17 0.87 -0.75 4.29 4.57 2h3uA1 GLU 161 HB2 -0.03 -0.00 -0.02 -0.04 2.09 2.00 2h3uA1 GLU 161 HB3 0.03 -0.00 0.06 -0.04 1.99 2.03 2h3uA1 GLU 161 HG2 0.02 0.02 -0.20 -0.04 2.34 2.14 2h3uA1 GLU 161 HG3 -0.04 0.11 -0.11 -0.04 2.34 2.27 2h3uA1 PHE 162 H 0.18 0.24 0.18 -0.55 8.34 8.39 2h3uA1 PHE 162 HA 0.02 0.46 0.78 -0.75 4.62 5.12 2h3uA1 PHE 162 HB2 0.01 0.01 -0.03 -0.04 3.15 3.10 2h3uA1 PHE 162 HB3 0.00 -0.34 0.04 -0.04 3.06 2.72 2h3uA1 PHE 162 HD2 0.01 -0.06 -0.40 -0.04 7.28 6.79 2h3uA1 PHE 162 HE2 0.01 0.08 -0.16 -0.04 7.38 7.26 2h3uA1 PHE 162 HZ 0.01 0.01 -0.11 -0.04 7.32 7.18 2h3uA1 LEU 163 H 0.13 0.27 0.15 -0.55 8.37 8.38 2h3uA1 LEU 163 HA 0.07 0.19 0.84 -0.75 4.35 4.70 2h3uA1 LEU 163 HB2 0.02 0.01 -0.12 -0.04 1.64 1.51 2h3uA1 LEU 163 HB3 0.01 0.07 0.01 -0.04 1.64 1.69 2h3uA1 LEU 163 HG 0.01 -0.01 0.03 -0.04 1.64 1.62 2h3uA1 LEU 163 HD13 0.02 -0.00 0.13 -0.04 0.93 1.04 2h3uA1 LEU 163 HD23 0.03 0.00 0.05 -0.04 0.89 0.94 2h3uA1 GLY 164 H 0.13 -0.14 0.06 -0.55 8.43 7.93 2h3uA1 GLY 164 HA2 0.03 0.04 0.27 -0.51 4.01 3.85 2h3uA1 GLY 164 HA3 0.03 0.23 0.71 -0.51 4.01 4.46 2h3uA1 GLY 165 H 0.04 0.07 0.11 -0.55 8.43 8.11 2h3uA1 GLY 165 HA2 -0.09 0.02 0.30 -0.51 4.01 3.73 2h3uA1 GLY 165 HA3 -0.01 0.13 0.46 -0.51 4.01 4.08 2h3uA1 GLN 166 H 0.20 -0.23 -0.29 -0.55 8.47 7.61 2h3uA1 GLN 166 HA 0.13 0.28 0.90 -0.75 4.36 4.92 2h3uA1 GLN 166 HB2 0.01 -0.17 -0.04 -0.04 2.15 1.90 2h3uA1 GLN 166 HB3 -0.04 0.18 0.00 -0.04 2.02 2.12 2h3uA1 GLN 166 HG2 0.03 0.04 -0.52 -0.04 2.40 1.91 2h3uA1 GLN 166 HG3 -0.02 -0.01 -0.11 -0.04 2.39 2.21 2h3uA1 GLN 166 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2h3uA1 GLN 166 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 2h3uA1 PRO 167 HA -0.56 0.16 0.51 -0.51 4.44 4.05 2h3uA1 PRO 167 HB2 -0.04 0.08 -0.01 -0.04 2.28 2.26 2h3uA1 PRO 167 HB3 0.07 0.01 0.05 -0.04 2.02 2.11 2h3uA1 PRO 167 HG2 0.09 0.06 0.04 -0.04 2.03 2.18 2h3uA1 PRO 167 HG3 0.27 -0.02 0.00 -0.04 2.03 2.24 2h3uA1 PRO 167 HD2 0.04 0.17 0.21 -0.04 3.68 4.06 2h3uA1 PRO 167 HD3 0.22 0.16 0.13 -0.04 3.65 4.12 2h3uA1 LEU 168 H -0.17 0.28 0.25 -0.55 8.37 8.19 2h3uA1 LEU 168 HA -0.03 0.35 0.94 -0.75 4.35 4.85 2h3uA1 LEU 168 HB2 -0.03 -0.08 -0.09 -0.04 1.64 1.41 2h3uA1 LEU 168 HB3 0.01 -0.00 -0.08 -0.04 1.64 1.53 2h3uA1 LEU 168 HG -0.07 0.05 -0.34 -0.04 1.64 1.25 2h3uA1 LEU 168 HD13 0.01 -0.03 -0.34 -0.04 0.93 0.52 2h3uA1 LEU 168 HD23 -0.04 -0.01 -0.36 -0.04 0.89 0.44 2h3uA1 CYS 169 H 0.03 1.03 0.34 -0.55 8.50 9.35 2h3uA1 CYS 169 HA 0.15 0.02 0.41 -0.75 4.58 4.40 2h3uA1 CYS 169 HB2 0.07 0.26 0.11 -0.04 2.97 3.36 2h3uA1 CYS 169 HB3 0.05 0.01 0.24 -0.04 2.97 3.23 2h3uA1 MET 170 H 0.22 0.16 0.20 -0.55 8.47 8.50 2h3uA1 MET 170 HA 0.31 0.19 0.87 -0.75 4.52 5.14 2h3uA1 MET 170 HB2 0.21 -0.01 0.08 -0.04 2.15 2.38 2h3uA1 MET 170 HB3 0.28 -0.01 0.17 -0.04 2.03 2.43 2h3uA1 MET 170 HG2 0.05 0.13 -0.04 -0.04 2.63 2.72 2h3uA1 MET 170 HG3 -0.12 0.04 -0.00 -0.04 2.56 2.44 2h3uA1 MET 170 HE3 -0.23 0.03 -0.04 -0.04 2.10 1.82 2h3uA1 ASN 171 H 0.13 0.05 -0.02 -0.55 8.53 8.14 2h3uA1 ASN 171 HA 0.17 0.24 0.36 -0.75 4.76 4.78 2h3uA1 ASN 171 HB2 0.05 -0.02 0.13 -0.04 2.88 3.00 2h3uA1 ASN 171 HB3 0.03 -0.03 0.07 -0.04 2.79 2.81 2h3uA1 ASN 171 HD21 0.01 0.04 -0.09 -0.04 7.03 6.94 2h3uA1 ASN 171 HD22 0.00 -0.01 -0.13 -0.04 7.74 7.56 2h3uA1 GLN 172 H 0.04 0.08 -0.26 -0.55 8.47 7.79 2h3uA1 GLN 172 HA 0.01 0.21 0.37 -0.75 4.36 4.20 2h3uA1 GLN 172 HB2 -0.19 -0.03 0.03 -0.04 2.15 1.91 2h3uA1 GLN 172 HB3 -0.17 -0.01 0.03 -0.04 2.02 1.82 2h3uA1 GLN 172 HG2 -0.01 0.20 0.10 -0.04 2.40 2.65 2h3uA1 GLN 172 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 2h3uA1 GLN 172 HE21 -0.01 -0.08 0.07 -0.04 6.97 6.92 2h3uA1 GLN 172 HE22 -0.00 0.21 0.07 -0.04 7.69 7.92 2h3uA1 TYR 173 H 0.16 0.28 -0.36 -0.55 8.29 7.81 2h3uA1 TYR 173 HA 0.01 0.01 0.40 -0.75 4.56 4.22 2h3uA1 TYR 173 HB2 0.06 0.23 0.11 -0.04 3.06 3.42 2h3uA1 TYR 173 HB3 -0.16 -0.02 0.06 -0.04 2.98 2.82 2h3uA1 TYR 173 HD2 0.14 0.03 0.06 -0.04 7.15 7.34 2h3uA1 TYR 173 HE2 0.10 0.05 0.02 -0.04 6.85 6.98 2h3uA1 TYR 174 H 0.33 0.51 -0.37 -0.55 8.29 8.22 2h3uA1 TYR 174 HA 0.08 0.12 0.80 -0.75 4.56 4.81 2h3uA1 TYR 174 HB2 0.06 0.12 0.14 -0.04 3.06 3.34 2h3uA1 TYR 174 HB3 0.04 -0.04 0.20 -0.04 2.98 3.14 2h3uA1 TYR 174 HD2 0.07 0.06 -0.01 -0.04 7.15 7.24 2h3uA1 TYR 174 HE2 0.01 0.05 0.00 -0.04 6.85 6.88 2h3uA1 GLN 175 H 0.07 0.16 -0.37 -0.55 8.47 7.78 2h3uA1 GLN 175 HA 0.06 0.16 0.87 -0.75 4.36 4.70 2h3uA1 GLN 175 HB2 0.02 0.16 0.05 -0.04 2.15 2.35 2h3uA1 GLN 175 HB3 0.03 -0.07 0.08 -0.04 2.02 2.02 2h3uA1 GLN 175 HG2 0.09 0.16 -0.19 -0.04 2.40 2.42 2h3uA1 GLN 175 HG3 0.04 -0.03 -0.08 -0.04 2.39 2.27 2h3uA1 GLN 175 HE21 0.07 -0.06 -0.05 -0.04 6.97 6.89 2h3uA1 GLN 175 HE22 0.12 0.08 -0.14 -0.04 7.69 7.70 2h3uA1 ILE 176 H 0.03 0.05 0.01 -0.55 8.25 7.78 2h3uA1 ILE 176 HA 0.02 0.12 0.53 -0.75 4.18 4.10 2h3uA1 ILE 176 HB -0.03 -0.03 -0.05 -0.04 1.89 1.73 2h3uA1 ILE 176 HG12 0.03 0.07 0.12 -0.04 1.49 1.67 2h3uA1 ILE 176 HG13 0.06 0.02 -0.04 -0.04 1.21 1.20 2h3uA1 ILE 176 HG23 -0.11 0.04 -0.12 -0.04 0.93 0.69 2h3uA1 ILE 176 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 2h3uA1 LEU 177 H 0.07 0.08 -0.06 -0.55 8.37 7.91 2h3uA1 LEU 177 HA 0.15 0.28 0.93 -0.75 4.35 4.95 2h3uA1 LEU 177 HB2 0.08 -0.02 0.06 -0.04 1.64 1.73 2h3uA1 LEU 177 HB3 0.15 0.03 0.10 -0.04 1.64 1.87 2h3uA1 LEU 177 HG 0.10 -0.08 -0.03 -0.04 1.64 1.59 2h3uA1 LEU 177 HD13 0.11 -0.00 0.01 -0.04 0.93 1.01 2h3uA1 LEU 177 HD23 0.15 0.01 -0.05 -0.04 0.89 0.96 2h3uA1 SER 178 H 0.15 0.64 0.43 -0.55 8.46 9.14 2h3uA1 SER 178 HA 0.12 0.38 0.18 -0.75 4.49 4.41 2h3uA1 SER 178 HB2 0.14 -0.05 -0.02 -0.04 3.95 3.98 2h3uA1 SER 178 HB3 0.17 0.02 0.10 -0.04 3.93 4.17 2h3uA1 SER 179 H 0.14 0.14 -0.20 -0.55 8.46 8.00 2h3uA1 SER 179 HA 0.14 0.18 1.01 -0.75 4.49 5.06 2h3uA1 SER 179 HB2 0.05 -0.02 0.18 -0.04 3.95 4.11 2h3uA1 SER 179 HB3 0.06 -0.03 -0.14 -0.04 3.93 3.78 2h3uA1 CYS 180 H 0.09 0.49 0.37 -0.55 8.50 8.91 2h3uA1 CYS 180 HA 0.16 -0.02 0.67 -0.75 4.58 4.64 2h3uA1 CYS 180 HB2 0.20 0.32 -0.26 -0.04 2.97 3.19 2h3uA1 CYS 180 HB3 0.23 -0.09 -0.10 -0.04 2.97 2.96 2h3uA1 ARG 181 H 0.16 0.64 0.25 -0.55 8.46 8.96 2h3uA1 ARG 181 HA 0.06 0.14 0.88 -0.75 4.34 4.67 2h3uA1 ARG 181 HB2 0.08 -0.03 0.12 -0.04 1.90 2.02 2h3uA1 ARG 181 HB3 0.11 -0.04 0.18 -0.04 1.80 2.01 2h3uA1 ARG 181 HG2 0.05 -0.07 -0.18 -0.04 1.67 1.43 2h3uA1 ARG 181 HG3 0.03 0.15 0.10 -0.04 1.67 1.91 2h3uA1 ARG 181 HD2 0.05 -0.07 -0.05 -0.04 3.22 3.11 2h3uA1 ARG 181 HD3 0.07 -0.00 -0.02 -0.04 3.22 3.22 2h3uA1 VAL 182 H 0.00 0.75 0.30 -0.55 8.24 8.74 2h3uA1 VAL 182 HA -0.14 0.18 0.86 -0.75 4.13 4.28 2h3uA1 VAL 182 HB -0.03 -0.10 -0.06 -0.04 2.12 1.89 2h3uA1 VAL 182 HG13 -0.13 0.04 -0.13 -0.04 0.97 0.71 2h3uA1 VAL 182 HG23 0.06 0.01 -0.31 -0.04 0.95 0.67 2h3uA1 PRO 183 HA -0.20 0.05 0.38 -0.51 4.44 4.16 2h3uA1 PRO 183 HB2 -0.72 0.00 -0.08 -0.04 2.28 1.44 2h3uA1 PRO 183 HB3 -0.72 0.02 -0.18 -0.04 2.02 1.10 2h3uA1 PRO 183 HG2 -1.97 0.00 -0.05 -0.04 2.03 -0.03 2h3uA1 PRO 183 HG3 -0.70 0.05 -0.06 -0.04 2.03 1.28 2h3uA1 PRO 183 HD2 -1.32 0.09 0.12 -0.04 3.68 2.53 2h3uA1 PRO 183 HD3 -0.40 0.23 0.15 -0.04 3.65 3.59 2h3uA1 GLY 184 H -0.10 0.24 0.07 -0.55 8.43 8.09 2h3uA1 GLY 184 HA2 -0.06 0.16 0.82 -0.51 4.01 4.43 2h3uA1 GLY 184 HA3 -0.04 0.33 0.31 -0.51 4.01 4.10 2h3uA1 PRO 185 HA -0.01 0.06 0.37 -0.51 4.44 4.35 2h3uA1 PRO 185 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.23 2h3uA1 PRO 185 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 2h3uA1 PRO 185 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.03 2h3uA1 PRO 185 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 2h3uA1 PRO 185 HD2 -0.01 0.15 0.22 -0.04 3.68 4.00 2h3uA1 PRO 185 HD3 -0.01 0.15 0.12 -0.04 3.65 3.86 2h3uA1 LYS 186 H -0.01 0.02 -0.21 -0.55 8.42 7.67 2h3uA1 LYS 186 HA 0.00 0.19 0.94 -0.75 4.32 4.70 2h3uA1 LYS 186 HB2 0.00 -0.04 -0.06 -0.04 1.87 1.73 2h3uA1 LYS 186 HB3 0.00 -0.02 0.06 -0.04 1.79 1.78 2h3uA1 LYS 186 HG2 0.01 0.04 -0.21 -0.04 1.46 1.25 2h3uA1 LYS 186 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2h3uA1 LYS 186 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 2h3uA1 LYS 186 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2h3uA1 LYS 186 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2h3uA1 LYS 186 HE3 0.01 0.00 -0.02 -0.04 2.99 2.93 2h3uA1 GLN 187 H -0.01 0.08 0.07 -0.55 8.47 8.07 2h3uA1 GLN 187 HA -0.01 0.29 0.69 -0.75 4.36 4.58 2h3uA1 GLN 187 HB2 0.01 0.08 -0.09 -0.04 2.15 2.11 2h3uA1 GLN 187 HB3 0.00 -0.06 -0.23 -0.04 2.02 1.69 2h3uA1 GLN 187 HG2 0.01 -0.16 -0.06 -0.04 2.40 2.15 2h3uA1 GLN 187 HG3 0.01 0.25 -0.30 -0.04 2.39 2.30 2h3uA1 GLN 187 HE21 0.03 -0.05 -0.08 -0.04 6.97 6.84 2h3uA1 GLN 187 HE22 0.02 0.03 -0.12 -0.04 7.69 7.58 2h3uA1 ASP 188 H -0.01 0.60 0.28 -0.55 8.40 8.73 2h3uA1 ASP 188 HA -0.04 0.07 0.69 -0.75 4.63 4.60 2h3uA1 ASP 188 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 2h3uA1 ASP 188 HB3 -0.01 0.06 0.14 -0.04 2.70 2.85 2h3uA1 SER 189 H -0.02 0.61 0.34 -0.55 8.46 8.84 2h3uA1 SER 189 HA 0.01 0.15 0.76 -0.75 4.49 4.66 2h3uA1 SER 189 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2h3uA1 SER 189 HB3 -0.00 0.03 -0.11 -0.04 3.93 3.81 2h3uA1 VAL 190 H -0.00 0.25 0.19 -0.55 8.24 8.12 2h3uA1 VAL 190 HA 0.02 0.23 1.04 -0.75 4.13 4.66 2h3uA1 VAL 190 HB 0.00 -0.05 0.01 -0.04 2.12 2.04 2h3uA1 VAL 190 HG13 0.01 0.02 -0.19 -0.04 0.97 0.76 2h3uA1 VAL 190 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 2h3uA1 VAL 191 H 0.00 0.73 0.33 -0.55 8.24 8.76 2h3uA1 VAL 191 HA -0.20 0.12 0.94 -0.75 4.13 4.24 2h3uA1 VAL 191 HB -0.65 0.01 -0.08 -0.04 2.12 1.36 2h3uA1 VAL 191 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 2h3uA1 VAL 191 HG23 0.18 0.03 -0.03 -0.04 0.95 1.08 2h3uA1 ASN 192 H -0.40 0.20 0.12 -0.55 8.53 7.91 2h3uA1 ASN 192 HA -0.11 0.28 0.95 -0.75 4.76 5.13 2h3uA1 ASN 192 HB2 -0.06 -0.00 -0.11 -0.04 2.88 2.67 2h3uA1 ASN 192 HB3 -0.09 -0.06 0.16 -0.04 2.79 2.76 2h3uA1 ASN 192 HD21 0.07 0.50 0.24 -0.04 7.03 7.80 2h3uA1 ASN 192 HD22 0.02 -0.10 0.06 -0.04 7.74 7.68 2h3uA1 PHE 193 H 0.09 0.88 0.31 -0.55 8.34 9.07 2h3uA1 PHE 193 HA 0.03 0.09 0.88 -0.75 4.62 4.87 2h3uA1 PHE 193 HB2 0.03 0.23 0.14 -0.04 3.15 3.50 2h3uA1 PHE 193 HB3 0.03 -0.09 0.16 -0.04 3.06 3.12 2h3uA1 PHE 193 HD2 0.04 0.17 -0.06 -0.04 7.28 7.38 2h3uA1 PHE 193 HE2 0.04 0.01 -0.23 -0.04 7.38 7.16 2h3uA1 PHE 193 HZ 0.05 -0.04 -0.14 -0.04 7.32 7.14 2h3uA1 LEU 194 H 0.09 0.17 -0.05 -0.55 8.37 8.04 2h3uA1 LEU 194 HA 0.10 0.07 0.38 -0.75 4.35 4.15 2h3uA1 LEU 194 HB2 0.10 0.17 0.05 -0.04 1.64 1.91 2h3uA1 LEU 194 HB3 0.10 -0.03 0.05 -0.04 1.64 1.72 2h3uA1 LEU 194 HG 0.11 0.01 -0.19 -0.04 1.64 1.53 2h3uA1 LEU 194 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 2h3uA1 LEU 194 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.95 2h3uA1 LYS 195 H 0.06 0.08 -0.29 -0.55 8.42 7.72 2h3uA1 LYS 195 HA 0.05 0.27 0.84 -0.75 4.32 4.73 2h3uA1 LYS 195 HB2 0.04 -0.03 0.05 -0.04 1.87 1.89 2h3uA1 LYS 195 HB3 0.03 -0.02 0.17 -0.04 1.79 1.93 2h3uA1 LYS 195 HG2 0.07 0.06 -0.05 -0.04 1.46 1.50 2h3uA1 LYS 195 HG3 0.11 -0.05 -0.15 -0.04 1.46 1.33 2h3uA1 LYS 195 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2h3uA1 LYS 195 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2h3uA1 LYS 195 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2h3uA1 LYS 195 HE3 0.16 0.02 -0.01 -0.04 2.99 3.13 2h3uA1 SER 196 H 0.09 0.47 -0.48 -0.55 8.46 7.99 2h3uA1 SER 196 HA 0.06 0.05 0.48 -0.75 4.49 4.33 2h3uA1 SER 196 HB2 0.14 -0.17 0.08 -0.04 3.95 3.96 2h3uA1 SER 196 HB3 0.20 -0.00 0.09 -0.04 3.93 4.17 2h3uA1 LYS 197 H 0.05 0.06 0.10 -0.55 8.42 8.07 2h3uA1 LYS 197 HA 0.02 0.08 0.37 -0.75 4.32 4.04 2h3uA1 LYS 197 HB2 0.03 -0.06 0.11 -0.04 1.87 1.91 2h3uA1 LYS 197 HB3 0.02 0.00 0.01 -0.04 1.79 1.78 2h3uA1 LYS 197 HG2 0.03 -0.02 0.11 -0.04 1.46 1.54 2h3uA1 LYS 197 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 2h3uA1 LYS 197 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2h3uA1 LYS 197 HD3 0.02 0.08 0.02 -0.04 1.68 1.76 2h3uA1 LYS 197 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2h3uA1 LYS 197 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 2h3uA1 ARG 198 H 0.04 0.02 -0.26 -0.55 8.46 7.71 2h3uA1 ARG 198 HA 0.01 0.24 0.82 -0.75 4.34 4.66 2h3uA1 ARG 198 HB2 0.00 0.04 0.03 -0.04 1.90 1.93 2h3uA1 ARG 198 HB3 0.01 -0.03 -0.06 -0.04 1.80 1.67 2h3uA1 ARG 198 HG2 0.02 -0.11 0.02 -0.04 1.67 1.56 2h3uA1 ARG 198 HG3 0.01 0.04 0.09 -0.04 1.67 1.76 2h3uA1 ARG 198 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.17 2h3uA1 ARG 198 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 2h3uA1 PRO 199 HA 0.07 0.15 0.39 -0.51 4.44 4.54 2h3uA1 PRO 199 HB2 -0.03 -0.09 0.03 -0.04 2.28 2.16 2h3uA1 PRO 199 HB3 0.03 0.13 0.14 -0.04 2.02 2.28 2h3uA1 PRO 199 HG2 0.00 -0.04 0.07 -0.04 2.03 2.03 2h3uA1 PRO 199 HG3 0.04 0.12 0.02 -0.04 2.03 2.16 2h3uA1 PRO 199 HD2 -0.01 0.00 0.08 -0.04 3.68 3.72 2h3uA1 PRO 199 HD3 0.02 0.36 -0.49 -0.04 3.65 3.50 2h3uA1 PRO 200 HA 0.07 -0.05 0.47 -0.51 4.44 4.43 2h3uA1 PRO 200 HB2 -0.03 0.02 0.09 -0.04 2.28 2.31 2h3uA1 PRO 200 HB3 -0.03 -0.08 0.02 -0.04 2.02 1.89 2h3uA1 PRO 200 HG2 0.01 0.22 0.13 -0.04 2.03 2.36 2h3uA1 PRO 200 HG3 -0.05 -0.06 0.08 -0.04 2.03 1.97 2h3uA1 PRO 200 HD2 0.10 0.10 0.11 -0.04 3.68 3.94 2h3uA1 PRO 200 HD3 0.11 0.14 0.20 -0.04 3.65 4.05 2h3uA1 THR 201 H 0.15 0.07 0.17 -0.55 8.28 8.12 2h3uA1 THR 201 HA 0.18 0.28 0.87 -0.75 4.39 4.96 2h3uA1 THR 201 HB 0.27 -0.11 0.17 -0.04 4.32 4.61 2h3uA1 THR 201 HG23 -0.11 0.09 -0.13 -0.04 1.22 1.03 2h3uA1 HIS 202 H 0.02 0.18 0.02 -0.55 8.41 8.08 2h3uA1 HIS 202 HA -0.03 0.14 1.17 -0.75 4.63 5.15 2h3uA1 HIS 202 HB2 -0.04 0.05 -0.27 -0.04 3.26 2.97 2h3uA1 HIS 202 HB3 -0.02 -0.09 -0.19 -0.04 3.20 2.86 2h3uA1 HIS 202 HD2 -0.04 -0.13 0.03 -0.04 6.97 6.78 2h3uA1 HIS 202 HE1 -0.09 0.22 -0.09 -0.04 7.75 7.74 2h3uA1 ILE 203 H -0.09 0.63 0.37 -0.55 8.25 8.62 2h3uA1 ILE 203 HA -0.39 0.02 1.01 -0.75 4.18 4.06 2h3uA1 ILE 203 HB -0.78 0.23 0.22 -0.04 1.89 1.52 2h3uA1 ILE 203 HG12 -0.19 0.04 -0.00 -0.04 1.49 1.30 2h3uA1 ILE 203 HG13 -0.16 -0.01 -0.45 -0.04 1.21 0.56 2h3uA1 ILE 203 HG23 -0.68 -0.02 -0.08 -0.04 0.93 0.11 2h3uA1 ILE 203 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.49 2h3uA1 THR 204 H -0.14 0.61 0.42 -0.55 8.28 8.62 2h3uA1 THR 204 HA 0.09 0.35 1.16 -0.75 4.39 5.23 2h3uA1 THR 204 HB 0.20 -0.05 -0.04 -0.04 4.32 4.39 2h3uA1 THR 204 HG23 0.05 -0.01 -0.22 -0.04 1.22 1.00 2h3uA1 VAL 205 H 0.17 0.53 0.35 -0.55 8.24 8.74 2h3uA1 VAL 205 HA 0.09 0.27 1.07 -0.75 4.13 4.81 2h3uA1 VAL 205 HB 0.08 -0.03 0.06 -0.04 2.12 2.19 2h3uA1 VAL 205 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 2h3uA1 VAL 205 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.72 2h3uA1 VAL 206 H 0.07 0.70 0.35 -0.55 8.24 8.81 2h3uA1 VAL 206 HA -0.10 0.41 0.98 -0.75 4.13 4.67 2h3uA1 VAL 206 HB -0.07 0.02 -0.04 -0.04 2.12 1.98 2h3uA1 VAL 206 HG13 -0.80 -0.06 -0.44 -0.04 0.97 -0.36 2h3uA1 VAL 206 HG23 0.06 0.02 -0.32 -0.04 0.95 0.66 2h3uA1 HIS 207 H 0.05 0.70 0.16 -0.55 8.41 8.78 2h3uA1 HIS 207 HA -0.17 0.21 0.87 -0.75 4.63 4.78 2h3uA1 HIS 207 HB2 -0.18 -0.04 -0.16 -0.04 3.26 2.84 2h3uA1 HIS 207 HB3 -0.20 0.06 -0.00 -0.04 3.20 3.02 2h3uA1 HIS 207 HD2 -0.49 0.25 0.13 -0.04 6.97 6.81 2h3uA1 HIS 207 HE1 -1.83 -0.03 -0.04 -0.04 7.75 5.80 2h3uA1 ASN 208 H -0.38 0.23 0.11 -0.55 8.53 7.94 2h3uA1 ASN 208 HA -0.66 0.01 0.30 -0.75 4.76 3.66 2h3uA1 ASN 208 HB2 -0.64 0.29 -0.18 -0.04 2.88 2.31 2h3uA1 ASN 208 HB3 -0.49 -0.09 0.02 -0.04 2.79 2.19 2h3uA1 ASN 208 HD21 -0.71 -0.07 -0.08 -0.04 7.03 6.13 2h3uA1 ASN 208 HD22 -1.00 0.81 -0.05 -0.04 7.74 7.46 2h3uA1 TYR 209 H -0.03 0.05 -0.33 -0.55 8.29 7.42 2h3uA1 TYR 209 HA -0.15 0.05 0.09 -0.75 4.56 3.80 2h3uA1 TYR 209 HB2 -0.04 0.26 -0.01 -0.04 3.06 3.23 2h3uA1 TYR 209 HB3 -0.00 -0.10 -0.02 -0.04 2.98 2.82 2h3uA1 TYR 209 HD2 -0.05 0.11 -0.34 -0.04 7.15 6.84 2h3uA1 TYR 209 HE2 -0.02 0.02 -0.13 -0.04 6.85 6.68 2h3uA1 GLN 210 H -0.06 0.49 -0.65 -0.55 8.47 7.71 2h3uA1 GLN 210 HA 0.09 0.11 0.92 -0.75 4.36 4.73 2h3uA1 GLN 210 HB2 0.24 0.10 0.09 -0.04 2.15 2.54 2h3uA1 GLN 210 HB3 -0.07 -0.02 0.00 -0.04 2.02 1.89 2h3uA1 GLN 210 HG2 0.05 -0.09 -0.09 -0.04 2.40 2.23 2h3uA1 GLN 210 HG3 -0.03 0.26 0.01 -0.04 2.39 2.59 2h3uA1 GLN 210 HE21 0.01 -0.06 0.10 -0.04 6.97 6.98 2h3uA1 GLN 210 HE22 -0.03 0.02 0.15 -0.04 7.69 7.78 2h3uA1 PHE 211 H 0.29 0.18 0.17 -0.55 8.34 8.43 2h3uA1 PHE 211 HA 0.16 0.30 0.86 -0.75 4.62 5.18 2h3uA1 PHE 211 HB2 0.01 0.03 0.10 -0.04 3.15 3.24 2h3uA1 PHE 211 HB3 0.00 0.01 -0.05 -0.04 3.06 2.98 2h3uA1 PHE 211 HD2 0.17 0.02 -0.09 -0.04 7.28 7.35 2h3uA1 PHE 211 HE2 0.23 -0.07 -0.18 -0.04 7.38 7.31 2h3uA1 PHE 211 HZ 0.36 0.22 -0.21 -0.04 7.32 7.66 2h3uA1 PHE 212 H 0.34 0.49 0.37 -0.55 8.34 8.98 2h3uA1 PHE 212 HA 0.03 0.13 1.08 -0.75 4.62 5.11 2h3uA1 PHE 212 HB2 0.02 -0.04 0.05 -0.04 3.15 3.14 2h3uA1 PHE 212 HB3 0.01 0.03 -0.17 -0.04 3.06 2.89 2h3uA1 PHE 212 HD2 0.01 0.13 -0.30 -0.04 7.28 7.07 2h3uA1 PHE 212 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.22 2h3uA1 PHE 212 HZ -0.00 0.15 -0.26 -0.04 7.32 7.16 2h3uA1 GLU 213 H 0.06 0.76 0.27 -0.55 8.60 9.15 2h3uA1 GLU 213 HA 0.12 0.21 0.80 -0.75 4.29 4.66 2h3uA1 GLU 213 HB2 -0.09 -0.00 0.03 -0.04 2.09 1.99 2h3uA1 GLU 213 HB3 -0.06 -0.06 0.21 -0.04 1.99 2.04 2h3uA1 GLU 213 HG2 -0.15 -0.06 -0.27 -0.04 2.34 1.82 2h3uA1 GLU 213 HG3 -0.41 0.08 -0.06 -0.04 2.34 1.91 2h3uA1 LEU 214 H 0.11 0.71 0.29 -0.55 8.37 8.93 2h3uA1 LEU 214 HA 0.02 0.11 1.02 -0.75 4.35 4.75 2h3uA1 LEU 214 HB2 0.02 0.00 -0.19 -0.04 1.64 1.43 2h3uA1 LEU 214 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.57 2h3uA1 LEU 214 HG -0.05 0.06 -0.48 -0.04 1.64 1.13 2h3uA1 LEU 214 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 2h3uA1 LEU 214 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.63 2h3uA1 ASP 215 H 0.01 0.15 0.13 -0.55 8.40 8.14 2h3uA1 ASP 215 HA 0.07 0.13 0.72 -0.75 4.63 4.80 2h3uA1 ASP 215 HB2 0.00 -0.03 0.15 -0.04 2.71 2.79 2h3uA1 ASP 215 HB3 0.02 0.10 0.07 -0.04 2.70 2.86 2h3uA1 VAL 216 H -0.02 0.66 0.40 -0.55 8.24 8.73 2h3uA1 VAL 216 HA -0.19 0.13 0.88 -0.75 4.13 4.20 2h3uA1 VAL 216 HB -0.34 -0.04 0.16 -0.04 2.12 1.86 2h3uA1 VAL 216 HG13 -0.15 0.01 -0.16 -0.04 0.97 0.62 2h3uA1 VAL 216 HG23 -0.33 0.03 -0.07 -0.04 0.95 0.54 2h3uA1 TYR 217 H -0.01 0.18 0.02 -0.55 8.29 7.93 2h3uA1 TYR 217 HA -0.12 0.16 0.88 -0.75 4.56 4.72 2h3uA1 TYR 217 HB2 -0.02 -0.04 0.06 -0.04 3.06 3.02 2h3uA1 TYR 217 HB3 -0.01 0.09 -0.10 -0.04 2.98 2.92 2h3uA1 TYR 217 HD2 -0.01 0.04 -0.18 -0.04 7.15 6.95 2h3uA1 TYR 217 HE2 0.00 0.00 -0.04 -0.04 6.85 6.77 2h3uA1 HIS 218 H 0.12 0.87 0.17 -0.55 8.41 9.01 2h3uA1 HIS 218 HA 0.05 0.14 0.58 -0.75 4.63 4.66 2h3uA1 HIS 218 HB2 0.06 -0.08 0.08 -0.04 3.26 3.28 2h3uA1 HIS 218 HB3 0.04 -0.17 0.16 -0.04 3.20 3.18 2h3uA1 HIS 218 HD2 0.04 0.08 -0.33 -0.04 6.97 6.71 2h3uA1 HIS 218 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 2h3uA1 SER 219 H 0.16 0.12 0.15 -0.55 8.46 8.34 2h3uA1 SER 219 HA 0.06 0.17 0.41 -0.75 4.49 4.37 2h3uA1 SER 219 HB2 0.05 -0.09 0.14 -0.04 3.95 4.01 2h3uA1 SER 219 HB3 0.04 0.06 0.03 -0.04 3.93 4.01 2h3uA1 ASP 220 H 0.08 0.02 -0.02 -0.55 8.40 7.93 2h3uA1 ASP 220 HA 0.03 0.10 0.36 -0.75 4.63 4.37 2h3uA1 ASP 220 HB2 0.03 0.07 0.04 -0.04 2.71 2.81 2h3uA1 ASP 220 HB3 0.02 0.00 0.10 -0.04 2.70 2.78 2h3uA1 GLY 221 H 0.12 0.06 -0.87 -0.55 8.43 7.19 2h3uA1 GLY 221 HA2 0.04 0.13 0.19 -0.51 4.01 3.85 2h3uA1 GLY 221 HA3 0.02 0.20 0.78 -0.51 4.01 4.50 2h3uA1 THR 222 H 0.16 -0.13 -0.14 -0.55 8.28 7.62 2h3uA1 THR 222 HA 0.16 0.23 0.58 -0.75 4.39 4.60 2h3uA1 THR 222 HB 0.15 0.12 0.04 -0.04 4.32 4.59 2h3uA1 THR 222 HG23 0.08 -0.01 -0.08 -0.04 1.22 1.16 2h3uA1 PRO 223 HA -0.21 0.21 0.77 -0.51 4.44 4.69 2h3uA1 PRO 223 HB2 -0.13 0.11 0.06 -0.04 2.28 2.28 2h3uA1 PRO 223 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 2h3uA1 PRO 223 HG2 0.05 -0.03 0.06 -0.04 2.03 2.07 2h3uA1 PRO 223 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 2h3uA1 PRO 223 HD2 0.12 -0.00 0.23 -0.04 3.68 3.99 2h3uA1 PRO 223 HD3 0.19 0.23 0.22 -0.04 3.65 4.25 2h3uA1 LEU 224 H -0.30 0.61 0.15 -0.55 8.37 8.28 2h3uA1 LEU 224 HA -0.06 -0.01 0.39 -0.75 4.35 3.91 2h3uA1 LEU 224 HB2 -0.20 0.08 0.05 -0.04 1.64 1.53 2h3uA1 LEU 224 HB3 -0.08 -0.06 -0.05 -0.04 1.64 1.40 2h3uA1 LEU 224 HG -0.20 -0.07 -0.07 -0.04 1.64 1.26 2h3uA1 LEU 224 HD13 -0.65 -0.03 -0.50 -0.04 0.93 -0.28 2h3uA1 LEU 224 HD23 -0.11 0.02 -0.09 -0.04 0.89 0.67 2h3uA1 THR 225 H 0.07 0.03 0.16 -0.55 8.28 7.98 2h3uA1 THR 225 HA 0.04 0.30 0.68 -0.75 4.39 4.65 2h3uA1 THR 225 HB 0.04 -0.05 0.13 -0.04 4.32 4.40 2h3uA1 THR 225 HG23 0.07 0.06 0.01 -0.04 1.22 1.32 2h3uA1 SER 226 H 0.05 0.25 0.13 -0.55 8.46 8.33 2h3uA1 SER 226 HA 0.02 0.16 0.26 -0.75 4.49 4.18 2h3uA1 SER 226 HB2 0.02 0.04 -0.09 -0.04 3.95 3.88 2h3uA1 SER 226 HB3 0.06 0.12 0.04 -0.04 3.93 4.11 2h3uA1 ASP 227 H 0.03 0.09 -0.23 -0.55 8.40 7.75 2h3uA1 ASP 227 HA 0.04 0.09 0.39 -0.75 4.63 4.40 2h3uA1 ASP 227 HB2 0.03 -0.02 0.02 -0.04 2.71 2.70 2h3uA1 ASP 227 HB3 0.03 0.05 -0.02 -0.04 2.70 2.72 2h3uA1 GLN 228 H 0.05 0.04 -0.25 -0.55 8.47 7.77 2h3uA1 GLN 228 HA 0.06 0.08 0.40 -0.75 4.36 4.15 2h3uA1 GLN 228 HB2 0.04 -0.00 0.17 -0.04 2.15 2.31 2h3uA1 GLN 228 HB3 0.04 0.08 -0.01 -0.04 2.02 2.09 2h3uA1 GLN 228 HG2 0.08 0.08 -0.00 -0.04 2.40 2.52 2h3uA1 GLN 228 HG3 0.07 -0.07 0.04 -0.04 2.39 2.38 2h3uA1 GLN 228 HE21 0.14 0.04 -0.00 -0.04 6.97 7.12 2h3uA1 GLN 228 HE22 0.07 0.01 0.00 -0.04 7.69 7.74 2h3uA1 ILE 229 H 0.02 0.72 -0.10 -0.55 8.25 8.34 2h3uA1 ILE 229 HA -0.03 0.05 0.32 -0.75 4.18 3.76 2h3uA1 ILE 229 HB 0.01 0.07 0.06 -0.04 1.89 1.98 2h3uA1 ILE 229 HG12 -0.08 -0.00 -0.06 -0.04 1.49 1.31 2h3uA1 ILE 229 HG13 -0.04 0.04 -0.17 -0.04 1.21 0.99 2h3uA1 ILE 229 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 2h3uA1 ILE 229 HD13 -0.07 0.01 -0.18 -0.04 0.88 0.61 2h3uA1 PHE 230 H 0.16 0.50 -0.37 -0.55 8.34 8.08 2h3uA1 PHE 230 HA -0.06 0.00 0.32 -0.75 4.62 4.13 2h3uA1 PHE 230 HB2 -0.04 0.07 0.09 -0.04 3.15 3.23 2h3uA1 PHE 230 HB3 -0.03 0.20 0.18 -0.04 3.06 3.37 2h3uA1 PHE 230 HD2 -0.06 0.06 -0.27 -0.04 7.28 6.97 2h3uA1 PHE 230 HE2 -0.09 0.03 -0.02 -0.04 7.38 7.25 2h3uA1 PHE 230 HZ -0.10 -0.09 -0.02 -0.04 7.32 7.07 2h3uA1 VAL 231 H 0.11 0.52 -0.10 -0.55 8.24 8.22 2h3uA1 VAL 231 HA -0.18 -0.03 0.38 -0.75 4.13 3.54 2h3uA1 VAL 231 HB 0.01 0.16 0.13 -0.04 2.12 2.38 2h3uA1 VAL 231 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2h3uA1 VAL 231 HG23 0.11 0.08 0.07 -0.04 0.95 1.17 2h3uA1 GLN 232 H -0.06 0.46 -0.29 -0.55 8.47 8.02 2h3uA1 GLN 232 HA -0.07 0.04 0.47 -0.75 4.36 4.04 2h3uA1 GLN 232 HB2 -0.06 0.16 0.12 -0.04 2.15 2.33 2h3uA1 GLN 232 HB3 -0.05 -0.05 0.03 -0.04 2.02 1.91 2h3uA1 GLN 232 HG2 -0.03 0.20 0.05 -0.04 2.40 2.58 2h3uA1 GLN 232 HG3 -0.04 0.00 -0.02 -0.04 2.39 2.29 2h3uA1 GLN 232 HE21 -0.00 0.23 -0.02 -0.04 6.97 7.14 2h3uA1 GLN 232 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 2h3uA1 LEU 233 H -0.15 0.62 -0.03 -0.55 8.37 8.26 2h3uA1 LEU 233 HA -0.12 0.01 0.37 -0.75 4.35 3.85 2h3uA1 LEU 233 HB2 -0.23 0.12 0.11 -0.04 1.64 1.60 2h3uA1 LEU 233 HB3 -0.11 -0.08 0.00 -0.04 1.64 1.41 2h3uA1 LEU 233 HG -0.06 0.25 -0.05 -0.04 1.64 1.74 2h3uA1 LEU 233 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2h3uA1 LEU 233 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.70 2h3uA1 GLU 234 H -0.35 0.48 -0.42 -0.55 8.60 7.77 2h3uA1 GLU 234 HA -0.26 -0.03 0.39 -0.75 4.29 3.63 2h3uA1 GLU 234 HB2 -0.61 0.11 0.10 -0.04 2.09 1.66 2h3uA1 GLU 234 HB3 -0.23 0.14 0.09 -0.04 1.99 1.96 2h3uA1 GLU 234 HG2 -0.16 -0.02 -0.05 -0.04 2.34 2.07 2h3uA1 GLU 234 HG3 -0.30 -0.06 0.02 -0.04 2.34 1.95 2h3uA1 LYS 235 H -0.13 0.41 -0.12 -0.55 8.42 8.02 2h3uA1 LYS 235 HA -0.05 -0.02 0.39 -0.75 4.32 3.89 2h3uA1 LYS 235 HB2 -0.08 0.17 0.19 -0.04 1.87 2.12 2h3uA1 LYS 235 HB3 -0.04 -0.05 0.04 -0.04 1.79 1.70 2h3uA1 LYS 235 HG2 -0.04 -0.09 0.04 -0.04 1.46 1.33 2h3uA1 LYS 235 HG3 -0.07 0.24 0.15 -0.04 1.46 1.74 2h3uA1 LYS 235 HD2 -0.03 0.05 0.04 -0.04 1.69 1.71 2h3uA1 LYS 235 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.56 2h3uA1 LYS 235 HE2 -0.02 -0.08 -0.03 -0.04 2.99 2.83 2h3uA1 LYS 235 HE3 -0.03 -0.01 -0.10 -0.04 2.99 2.81 2h3uA1 ILE 236 H -0.17 0.57 -0.15 -0.55 8.25 7.95 2h3uA1 ILE 236 HA -0.64 0.03 0.28 -0.75 4.18 3.09 2h3uA1 ILE 236 HB -0.23 0.08 0.09 -0.04 1.89 1.79 2h3uA1 ILE 236 HG12 -0.29 -0.03 -0.08 -0.04 1.49 1.05 2h3uA1 ILE 236 HG13 -0.17 0.28 0.04 -0.04 1.21 1.32 2h3uA1 ILE 236 HG23 -0.85 -0.02 -0.22 -0.04 0.93 -0.20 2h3uA1 ILE 236 HD13 -0.08 -0.04 -0.17 -0.04 0.88 0.56 2h3uA1 TRP 237 H -0.01 0.62 -0.21 -0.55 7.97 7.83 2h3uA1 TRP 237 HA -0.27 0.04 0.30 -0.75 4.62 3.94 2h3uA1 TRP 237 HB2 -0.33 0.05 0.08 -0.04 3.23 2.98 2h3uA1 TRP 237 HB3 -0.21 0.08 0.10 -0.04 3.23 3.16 2h3uA1 TRP 237 HD1 -0.05 0.00 -0.39 -0.04 7.22 6.74 2h3uA1 TRP 237 HE1 0.03 -0.04 -0.03 -0.04 10.20 10.12 2h3uA1 TRP 237 HE3 -0.50 0.03 -0.04 -0.04 7.59 7.04 2h3uA1 TRP 237 HZ2 0.07 -0.05 0.01 -0.04 7.44 7.42 2h3uA1 TRP 237 HZ3 -0.18 0.04 -0.07 -0.04 7.13 6.88 2h3uA1 TRP 237 HH2 0.04 0.00 -0.04 -0.04 7.19 7.16 2h3uA1 ASN 238 H 0.10 0.52 -0.21 -0.55 8.53 8.39 2h3uA1 ASN 238 HA 0.18 -0.01 0.47 -0.75 4.76 4.66 2h3uA1 ASN 238 HB2 0.03 0.13 0.10 -0.04 2.88 3.11 2h3uA1 ASN 238 HB3 0.06 -0.09 0.10 -0.04 2.79 2.82 2h3uA1 ASN 238 HD21 -0.02 -0.12 -0.03 -0.04 7.03 6.81 2h3uA1 ASN 238 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.62 2h3uA1 SER 239 H -0.05 0.44 -0.50 -0.55 8.46 7.80 2h3uA1 SER 239 HA 0.07 0.02 0.64 -0.75 4.49 4.47 2h3uA1 SER 239 HB2 -0.09 0.15 0.06 -0.04 3.95 4.04 2h3uA1 SER 239 HB3 0.31 -0.11 0.14 -0.04 3.93 4.22 2h3uA1 SER 240 H 0.00 0.33 -0.60 -0.55 8.46 7.65 2h3uA1 SER 240 HA 0.02 0.01 0.57 -0.75 4.49 4.34 2h3uA1 SER 240 HB2 -0.09 0.06 0.16 -0.04 3.95 4.04 2h3uA1 SER 240 HB3 0.31 0.02 -0.06 -0.04 3.93 4.16 2h3uA1 LEU 241 H -0.02 0.16 -0.03 -0.55 8.37 7.93 2h3uA1 LEU 241 HA -0.13 0.13 0.46 -0.75 4.35 4.06 2h3uA1 LEU 241 HB2 0.01 -0.04 0.09 -0.04 1.64 1.65 2h3uA1 LEU 241 HB3 0.04 -0.06 0.06 -0.04 1.64 1.64 2h3uA1 LEU 241 HG 0.07 0.12 0.14 -0.04 1.64 1.93 2h3uA1 LEU 241 HD13 0.07 -0.03 0.07 -0.04 0.93 1.00 2h3uA1 LEU 241 HD23 0.25 0.00 -0.01 -0.04 0.89 1.09 2h3uA1 GLN 242 H -0.09 0.08 -0.19 -0.55 8.47 7.72 2h3uA1 GLN 242 HA -0.12 0.22 0.96 -0.75 4.36 4.65 2h3uA1 GLN 242 HB2 -0.05 -0.03 -0.02 -0.04 2.15 2.01 2h3uA1 GLN 242 HB3 -0.05 -0.00 -0.01 -0.04 2.02 1.90 2h3uA1 GLN 242 HG2 -0.02 -0.07 -0.23 -0.04 2.40 2.04 2h3uA1 GLN 242 HG3 -0.02 -0.00 -0.06 -0.04 2.39 2.27 2h3uA1 GLN 242 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.91 2h3uA1 GLN 242 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.58 2h3uA1 SER 243 H -0.15 0.16 0.06 -0.55 8.46 7.99 2h3uA1 SER 243 HA -0.25 0.31 0.80 -0.75 4.49 4.60 2h3uA1 SER 243 HB2 -0.19 -0.04 0.21 -0.04 3.95 3.89 2h3uA1 SER 243 HB3 -0.36 0.05 0.12 -0.04 3.93 3.70 2h3uA1 ASN 244 H -0.06 0.31 -0.22 -0.55 8.53 8.02 2h3uA1 ASN 244 HA 0.00 0.19 0.79 -0.75 4.76 4.98 2h3uA1 ASN 244 HB2 0.00 -0.02 0.07 -0.04 2.88 2.89 2h3uA1 ASN 244 HB3 -0.01 -0.04 -0.07 -0.04 2.79 2.63 2h3uA1 ASN 244 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 2h3uA1 ASN 244 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 2h3uA1 LYS 245 H 0.02 0.13 -0.00 -0.55 8.42 8.02 2h3uA1 LYS 245 HA 0.06 0.06 0.70 -0.75 4.32 4.39 2h3uA1 LYS 245 HB2 0.09 0.12 0.00 -0.04 1.87 2.05 2h3uA1 LYS 245 HB3 0.11 0.00 0.09 -0.04 1.79 1.95 2h3uA1 LYS 245 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 2h3uA1 LYS 245 HG3 0.05 0.07 0.03 -0.04 1.46 1.56 2h3uA1 LYS 245 HD2 0.06 -0.02 0.07 -0.04 1.69 1.76 2h3uA1 LYS 245 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 2h3uA1 LYS 245 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2h3uA1 LYS 245 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 2h3uA1 GLU 246 H 0.07 0.05 0.16 -0.55 8.60 8.34 2h3uA1 GLU 246 HA 0.04 0.15 0.42 -0.75 4.29 4.15 2h3uA1 GLU 246 HB2 0.04 -0.04 0.13 -0.04 2.09 2.17 2h3uA1 GLU 246 HB3 0.00 -0.00 -0.05 -0.04 1.99 1.89 2h3uA1 GLU 246 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 2h3uA1 GLU 246 HG3 0.02 -0.08 0.02 -0.04 2.34 2.26 2h3uA1 PRO 247 HA -0.11 0.24 0.55 -0.51 4.44 4.60 2h3uA1 PRO 247 HB2 -0.44 -0.09 0.22 -0.04 2.28 1.93 2h3uA1 PRO 247 HB3 -1.04 0.11 0.07 -0.04 2.02 1.11 2h3uA1 PRO 247 HG2 -0.16 -0.04 0.03 -0.04 2.03 1.82 2h3uA1 PRO 247 HG3 -0.21 0.08 0.06 -0.04 2.03 1.91 2h3uA1 PRO 247 HD2 -0.04 0.01 0.12 -0.04 3.68 3.73 2h3uA1 PRO 247 HD3 -0.02 0.27 0.15 -0.04 3.65 4.02 2h3uA1 VAL 248 H -0.01 0.62 -0.14 -0.55 8.24 8.15 2h3uA1 VAL 248 HA -0.11 -0.03 0.27 -0.75 4.13 3.51 2h3uA1 VAL 248 HB -0.35 0.09 0.07 -0.04 2.12 1.88 2h3uA1 VAL 248 HG13 -0.41 -0.01 -0.08 -0.04 0.97 0.43 2h3uA1 VAL 248 HG23 -0.20 0.04 -0.01 -0.04 0.95 0.74 2h3uA1 GLY 249 H 0.20 0.21 -0.24 -0.55 8.43 8.06 2h3uA1 GLY 249 HA2 0.04 -0.03 0.40 -0.51 4.01 3.91 2h3uA1 GLY 249 HA3 0.37 0.33 0.37 -0.51 4.01 4.57 2h3uA1 ILE 250 H -0.13 0.63 -0.32 -0.55 8.25 7.88 2h3uA1 ILE 250 HA -0.07 0.16 0.34 -0.75 4.18 3.86 2h3uA1 ILE 250 HB -0.16 -0.02 0.04 -0.04 1.89 1.71 2h3uA1 ILE 250 HG12 -0.11 -0.03 -0.11 -0.04 1.49 1.20 2h3uA1 ILE 250 HG13 -0.04 0.08 -0.14 -0.04 1.21 1.07 2h3uA1 ILE 250 HG23 -0.14 0.03 -0.14 -0.04 0.93 0.64 2h3uA1 ILE 250 HD13 -0.09 -0.03 -0.12 -0.04 0.88 0.60 2h3uA1 LEU 251 H -0.36 0.57 -0.32 -0.55 8.37 7.71 2h3uA1 LEU 251 HA -0.34 -0.00 0.35 -0.75 4.35 3.60 2h3uA1 LEU 251 HB2 -0.86 0.09 0.04 -0.04 1.64 0.87 2h3uA1 LEU 251 HB3 -0.49 -0.06 -0.03 -0.04 1.64 1.01 2h3uA1 LEU 251 HG -0.18 0.09 0.09 -0.04 1.64 1.61 2h3uA1 LEU 251 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 2h3uA1 LEU 251 HD23 -0.03 -0.03 -0.21 -0.04 0.89 0.58 2h3uA1 THR 252 H -0.97 0.39 -0.33 -0.55 8.28 6.82 2h3uA1 THR 252 HA -2.24 0.07 0.32 -0.75 4.39 1.79 2h3uA1 THR 252 HB -0.62 -0.06 0.04 -0.04 4.32 3.65 2h3uA1 THR 252 HG23 -1.85 -0.00 0.04 -0.04 1.22 -0.64 2h3uA1 SER 253 H -0.40 0.45 -0.60 -0.55 8.46 7.36 2h3uA1 SER 253 HA -0.37 0.07 0.72 -0.75 4.49 4.15 2h3uA1 SER 253 HB2 -0.38 -0.07 0.13 -0.04 3.95 3.59 2h3uA1 SER 253 HB3 -0.28 0.01 0.02 -0.04 3.93 3.63 2h3uA1 ASN 254 H -0.32 0.37 -0.21 -0.55 8.53 7.81 2h3uA1 ASN 254 HA -0.07 0.09 0.60 -0.75 4.76 4.63 2h3uA1 ASN 254 HB2 -0.11 0.06 0.12 -0.04 2.88 2.91 2h3uA1 ASN 254 HB3 0.03 0.02 -0.01 -0.04 2.79 2.80 2h3uA1 ASN 254 HD21 0.00 -0.01 -0.13 -0.04 7.03 6.85 2h3uA1 ASN 254 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.67 2h3uA1 HIS 255 H 0.10 0.04 0.15 -0.55 8.41 8.15 2h3uA1 HIS 255 HA -0.07 0.17 0.39 -0.75 4.63 4.38 2h3uA1 HIS 255 HB2 -0.05 0.05 0.17 -0.04 3.26 3.40 2h3uA1 HIS 255 HB3 -0.02 -0.19 0.13 -0.04 3.20 3.08 2h3uA1 HIS 255 HD2 -0.13 0.00 0.04 -0.04 6.97 6.83 2h3uA1 HIS 255 HE1 -0.06 0.05 0.00 -0.04 7.75 7.70 2h3uA1 ARG 256 H -0.54 0.72 0.12 -0.55 8.46 8.21 2h3uA1 ARG 256 HA 0.08 0.04 0.29 -0.75 4.34 3.99 2h3uA1 ARG 256 HB2 -0.23 -0.01 0.09 -0.04 1.90 1.71 2h3uA1 ARG 256 HB3 -0.07 -0.05 0.00 -0.04 1.80 1.64 2h3uA1 ARG 256 HG2 -0.32 0.26 -0.25 -0.04 1.67 1.32 2h3uA1 ARG 256 HG3 -0.14 0.20 0.01 -0.04 1.67 1.70 2h3uA1 ARG 256 HD2 0.00 -0.04 -0.11 -0.04 3.22 3.03 2h3uA1 ARG 256 HD3 -0.06 -0.03 -0.03 -0.04 3.22 3.06 2h3uA1 ASN 257 H 0.20 0.13 -0.18 -0.55 8.53 8.13 2h3uA1 ASN 257 HA 0.06 0.22 0.41 -0.75 4.76 4.70 2h3uA1 ASN 257 HB2 0.20 0.09 0.08 -0.04 2.88 3.20 2h3uA1 ASN 257 HB3 0.26 -0.10 0.04 -0.04 2.79 2.94 2h3uA1 ASN 257 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.91 2h3uA1 ASN 257 HD22 0.04 -0.06 -0.32 -0.04 7.74 7.36 2h3uA1 THR 258 H 0.25 0.09 -0.26 -0.55 8.28 7.81 2h3uA1 THR 258 HA 0.08 0.04 0.39 -0.75 4.39 4.14 2h3uA1 THR 258 HB 0.14 0.11 0.06 -0.04 4.32 4.59 2h3uA1 THR 258 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 2h3uA1 TRP 259 H 0.28 0.78 -0.18 -0.55 7.97 8.30 2h3uA1 TRP 259 HA -0.01 -0.03 0.35 -0.75 4.62 4.18 2h3uA1 TRP 259 HB2 -0.07 0.06 -0.08 -0.04 3.23 3.09 2h3uA1 TRP 259 HB3 -0.07 0.10 -0.05 -0.04 3.23 3.17 2h3uA1 TRP 259 HD1 -0.14 0.07 -0.10 -0.04 7.22 7.01 2h3uA1 TRP 259 HE1 -0.26 0.02 -0.08 -0.04 10.20 9.85 2h3uA1 TRP 259 HE3 -0.01 -0.05 0.00 -0.04 7.59 7.49 2h3uA1 TRP 259 HZ2 -0.27 0.04 -0.07 -0.04 7.44 7.10 2h3uA1 TRP 259 HZ3 0.03 -0.03 -0.23 -0.04 7.13 6.86 2h3uA1 TRP 259 HH2 0.15 0.01 -0.09 -0.04 7.19 7.23 2h3uA1 ALA 260 H 0.03 0.55 -0.44 -0.55 8.40 7.99 2h3uA1 ALA 260 HA -0.34 0.00 0.17 -0.75 4.34 3.42 2h3uA1 ALA 260 HB3 -0.06 0.07 -0.23 -0.04 1.41 1.14 2h3uA1 LYS 261 H 0.02 0.41 -0.27 -0.55 8.42 8.03 2h3uA1 LYS 261 HA -0.01 0.05 0.48 -0.75 4.32 4.09 2h3uA1 LYS 261 HB2 0.04 0.10 0.11 -0.04 1.87 2.08 2h3uA1 LYS 261 HB3 0.02 -0.08 0.00 -0.04 1.79 1.70 2h3uA1 LYS 261 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.38 2h3uA1 LYS 261 HG3 0.02 0.21 0.06 -0.04 1.46 1.71 2h3uA1 LYS 261 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2h3uA1 LYS 261 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 2h3uA1 LYS 261 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2h3uA1 LYS 261 HE3 0.01 0.08 -0.02 -0.04 2.99 3.02 2h3uA1 ALA 262 H 0.11 0.58 -0.07 -0.55 8.40 8.47 2h3uA1 ALA 262 HA 0.09 -0.03 0.42 -0.75 4.34 4.07 2h3uA1 ALA 262 HB3 0.34 0.01 0.07 -0.04 1.41 1.78 2h3uA1 TYR 263 H -0.18 0.75 -0.28 -0.55 8.29 8.03 2h3uA1 TYR 263 HA -0.32 -0.04 0.37 -0.75 4.56 3.82 2h3uA1 TYR 263 HB2 -2.49 -0.00 0.02 -0.04 3.06 0.55 2h3uA1 TYR 263 HB3 -0.78 0.16 0.10 -0.04 2.98 2.42 2h3uA1 TYR 263 HD2 -0.25 0.02 -0.09 -0.04 7.15 6.79 2h3uA1 TYR 263 HE2 0.09 -0.00 -0.07 -0.04 6.85 6.83 2h3uA1 ASN 264 H -0.09 0.51 -0.19 -0.55 8.53 8.22 2h3uA1 ASN 264 HA -0.24 0.04 0.35 -0.75 4.76 4.15 2h3uA1 ASN 264 HB2 -0.03 0.12 0.11 -0.04 2.88 3.04 2h3uA1 ASN 264 HB3 -0.04 0.05 0.12 -0.04 2.79 2.88 2h3uA1 ASN 264 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 2h3uA1 ASN 264 HD22 -0.03 0.04 0.01 -0.04 7.74 7.72 2h3uA1 ASN 265 H -0.05 0.42 -0.35 -0.55 8.53 8.01 2h3uA1 ASN 265 HA -0.03 0.04 0.45 -0.75 4.76 4.47 2h3uA1 ASN 265 HB2 0.00 0.03 0.07 -0.04 2.88 2.93 2h3uA1 ASN 265 HB3 0.02 0.11 0.12 -0.04 2.79 3.00 2h3uA1 ASN 265 HD21 0.03 -0.18 -0.12 -0.04 7.03 6.71 2h3uA1 ASN 265 HD22 0.04 0.08 -0.15 -0.04 7.74 7.67 2h3uA1 LEU 266 H -0.01 0.65 -0.07 -0.55 8.37 8.39 2h3uA1 LEU 266 HA 0.06 -0.10 0.40 -0.75 4.35 3.96 2h3uA1 LEU 266 HB2 0.17 0.02 0.13 -0.04 1.64 1.91 2h3uA1 LEU 266 HB3 0.04 0.19 0.18 -0.04 1.64 2.01 2h3uA1 LEU 266 HG 0.23 -0.02 -0.28 -0.04 1.64 1.53 2h3uA1 LEU 266 HD13 0.12 -0.03 0.03 -0.04 0.93 1.01 2h3uA1 LEU 266 HD23 0.47 0.01 -0.06 -0.04 0.89 1.26 2h3uA1 ILE 267 H -0.21 0.55 -0.30 -0.55 8.25 7.74 2h3uA1 ILE 267 HA -0.02 0.01 0.51 -0.75 4.18 3.92 2h3uA1 ILE 267 HB -0.12 -0.06 0.13 -0.04 1.89 1.80 2h3uA1 ILE 267 HG12 -0.50 0.25 0.04 -0.04 1.49 1.23 2h3uA1 ILE 267 HG13 -0.18 0.07 -0.22 -0.04 1.21 0.83 2h3uA1 ILE 267 HG23 -0.29 0.02 -0.07 -0.04 0.93 0.54 2h3uA1 ILE 267 HD13 -0.25 -0.03 -0.05 -0.04 0.88 0.51 2h3uA1 LYS 268 H -0.04 0.50 -0.51 -0.55 8.42 7.82 2h3uA1 LYS 268 HA -0.04 0.08 0.47 -0.75 4.32 4.08 2h3uA1 LYS 268 HB2 -0.01 0.12 0.15 -0.04 1.87 2.08 2h3uA1 LYS 268 HB3 -0.01 -0.12 0.05 -0.04 1.79 1.67 2h3uA1 LYS 268 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 2h3uA1 LYS 268 HG3 -0.04 0.27 0.16 -0.04 1.46 1.81 2h3uA1 LYS 268 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.67 2h3uA1 LYS 268 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.58 2h3uA1 LYS 268 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.85 2h3uA1 LYS 268 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 2h3uA1 ASP 269 H 0.00 0.26 -0.15 -0.55 8.40 7.96 2h3uA1 ASP 269 HA -0.00 0.10 0.64 -0.75 4.63 4.61 2h3uA1 ASP 269 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 2h3uA1 ASP 269 HB3 0.03 0.08 0.22 -0.04 2.70 2.99 2h3uA1 LYS 270 H -0.02 0.17 0.19 -0.55 8.42 8.20 2h3uA1 LYS 270 HA -0.03 0.17 0.34 -0.75 4.32 4.05 2h3uA1 LYS 270 HB2 -0.02 0.07 0.15 -0.04 1.87 2.03 2h3uA1 LYS 270 HB3 -0.03 -0.09 0.15 -0.04 1.79 1.78 2h3uA1 LYS 270 HG2 -0.04 -0.00 -0.25 -0.04 1.46 1.12 2h3uA1 LYS 270 HG3 -0.03 0.05 0.02 -0.04 1.46 1.46 2h3uA1 LYS 270 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 2h3uA1 LYS 270 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 2h3uA1 LYS 270 HE2 -0.04 0.00 -0.04 -0.04 2.99 2.87 2h3uA1 LYS 270 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 2h3uA1 VAL 271 H -0.03 0.05 -0.11 -0.55 8.24 7.60 2h3uA1 VAL 271 HA -0.09 0.12 0.42 -0.75 4.13 3.83 2h3uA1 VAL 271 HB -0.04 -0.10 0.05 -0.04 2.12 1.98 2h3uA1 VAL 271 HG13 -0.12 0.06 -0.15 -0.04 0.97 0.72 2h3uA1 VAL 271 HG23 -0.04 0.01 0.04 -0.04 0.95 0.91 2h3uA1 ASN 272 H -0.02 0.00 -0.18 -0.55 8.53 7.79 2h3uA1 ASN 272 HA -0.14 0.11 0.47 -0.75 4.76 4.45 2h3uA1 ASN 272 HB2 0.06 0.07 0.26 -0.04 2.88 3.23 2h3uA1 ASN 272 HB3 0.23 0.06 0.01 -0.04 2.79 3.05 2h3uA1 ASN 272 HD21 0.15 0.30 0.18 -0.04 7.03 7.63 2h3uA1 ASN 272 HD22 0.13 0.35 0.25 -0.04 7.74 8.43 2h3uA1 ARG 273 H -0.02 0.76 -0.08 -0.55 8.46 8.56 2h3uA1 ARG 273 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 2h3uA1 ARG 273 HB2 -0.04 0.34 0.11 -0.04 1.90 2.27 2h3uA1 ARG 273 HB3 -0.04 0.02 0.08 -0.04 1.80 1.82 2h3uA1 ARG 273 HG2 -0.03 -0.05 -0.17 -0.04 1.67 1.38 2h3uA1 ARG 273 HG3 -0.03 -0.05 0.05 -0.04 1.67 1.60 2h3uA1 ARG 273 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.08 2h3uA1 ARG 273 HD3 -0.04 0.14 0.01 -0.04 3.22 3.29 2h3uA1 GLU 274 H -0.08 0.44 -0.32 -0.55 8.60 8.09 2h3uA1 GLU 274 HA -0.09 0.01 0.41 -0.75 4.29 3.87 2h3uA1 GLU 274 HB2 -0.08 0.02 0.13 -0.04 2.09 2.11 2h3uA1 GLU 274 HB3 -0.13 0.12 0.20 -0.04 1.99 2.15 2h3uA1 GLU 274 HG2 -0.14 -0.01 -0.20 -0.04 2.34 1.95 2h3uA1 GLU 274 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.20 2h3uA1 SER 275 H -0.24 0.56 -0.07 -0.55 8.46 8.16 2h3uA1 SER 275 HA -0.29 -0.02 0.43 -0.75 4.49 3.86 2h3uA1 SER 275 HB2 -0.84 0.07 0.20 -0.04 3.95 3.33 2h3uA1 SER 275 HB3 -0.88 -0.05 -0.06 -0.04 3.93 2.90 2h3uA1 VAL 276 H -0.11 0.68 -0.02 -0.55 8.24 8.24 2h3uA1 VAL 276 HA -0.34 -0.01 0.37 -0.75 4.13 3.40 2h3uA1 VAL 276 HB 0.08 0.10 0.08 -0.04 2.12 2.33 2h3uA1 VAL 276 HG13 0.38 -0.01 -0.15 -0.04 0.97 1.15 2h3uA1 VAL 276 HG23 0.35 0.02 -0.04 -0.04 0.95 1.24 2h3uA1 ASN 277 H -0.08 0.54 -0.29 -0.55 8.53 8.16 2h3uA1 ASN 277 HA -0.02 0.00 0.30 -0.75 4.76 4.29 2h3uA1 ASN 277 HB2 -0.04 0.12 0.12 -0.04 2.88 3.03 2h3uA1 ASN 277 HB3 -0.09 0.11 0.11 -0.04 2.79 2.88 2h3uA1 ASN 277 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.89 2h3uA1 ASN 277 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2h3uA1 SER 278 H -0.15 0.44 -0.25 -0.55 8.46 7.96 2h3uA1 SER 278 HA -0.05 0.01 0.36 -0.75 4.49 4.05 2h3uA1 SER 278 HB2 -0.17 0.01 0.08 -0.04 3.95 3.82 2h3uA1 SER 278 HB3 -0.15 0.12 0.09 -0.04 3.93 3.95 2h3uA1 ILE 279 H -0.24 0.45 -0.23 -0.55 8.25 7.68 2h3uA1 ILE 279 HA -0.15 -0.03 0.29 -0.75 4.18 3.53 2h3uA1 ILE 279 HB -0.72 0.16 0.14 -0.04 1.89 1.43 2h3uA1 ILE 279 HG12 -0.43 -0.08 -0.06 -0.04 1.49 0.88 2h3uA1 ILE 279 HG13 -0.43 0.21 0.03 -0.04 1.21 0.98 2h3uA1 ILE 279 HG23 -1.00 -0.02 -0.18 -0.04 0.93 -0.32 2h3uA1 ILE 279 HD13 -1.35 -0.04 -0.11 -0.04 0.88 -0.66 2h3uA1 GLN 280 H -0.12 0.54 -0.16 -0.55 8.47 8.18 2h3uA1 GLN 280 HA 0.10 0.00 0.25 -0.75 4.36 3.96 2h3uA1 GLN 280 HB2 0.07 0.06 0.01 -0.04 2.15 2.24 2h3uA1 GLN 280 HB3 0.26 -0.05 -0.12 -0.04 2.02 2.08 2h3uA1 GLN 280 HG2 0.23 -0.04 -0.09 -0.04 2.40 2.46 2h3uA1 GLN 280 HG3 0.04 0.28 -0.01 -0.04 2.39 2.66 2h3uA1 GLN 280 HE21 0.27 -0.05 -0.09 -0.04 6.97 7.07 2h3uA1 GLN 280 HE22 0.34 0.01 -0.07 -0.04 7.69 7.93 2h3uA1 LYS 281 H -0.11 0.41 -0.29 -0.55 8.42 7.88 2h3uA1 LYS 281 HA -0.13 0.10 0.44 -0.75 4.32 3.98 2h3uA1 LYS 281 HB2 -0.12 0.02 0.05 -0.04 1.87 1.78 2h3uA1 LYS 281 HB3 -0.31 -0.08 0.04 -0.04 1.79 1.40 2h3uA1 LYS 281 HG2 -2.12 -0.03 -0.11 -0.04 1.46 -0.84 2h3uA1 LYS 281 HG3 -0.50 0.20 0.01 -0.04 1.46 1.13 2h3uA1 LYS 281 HD2 -0.63 0.00 -0.02 -0.04 1.69 1.00 2h3uA1 LYS 281 HD3 -0.69 -0.07 -0.05 -0.04 1.68 0.83 2h3uA1 LYS 281 HE2 -0.21 0.05 -0.15 -0.04 2.99 2.64 2h3uA1 LYS 281 HE3 -0.16 -0.02 -0.06 -0.04 2.99 2.71 2h3uA1 SER 282 H -0.08 0.40 -0.29 -0.55 8.46 7.95 2h3uA1 SER 282 HA -0.83 0.05 0.37 -0.75 4.49 3.33 2h3uA1 SER 282 HB2 -0.26 -0.23 0.02 -0.04 3.95 3.44 2h3uA1 SER 282 HB3 -0.17 0.00 -0.12 -0.04 3.93 3.61 2h3uA1 ILE 283 H -0.29 0.55 0.36 -0.55 8.25 8.32 2h3uA1 ILE 283 HA 0.07 0.02 0.50 -0.75 4.18 4.01 2h3uA1 ILE 283 HB -0.11 -0.08 0.02 -0.04 1.89 1.69 2h3uA1 ILE 283 HG12 0.06 0.12 -0.00 -0.04 1.49 1.62 2h3uA1 ILE 283 HG13 -0.10 0.15 -0.04 -0.04 1.21 1.18 2h3uA1 ILE 283 HG23 0.30 -0.01 -0.04 -0.04 0.93 1.14 2h3uA1 ILE 283 HD13 0.20 -0.02 -0.16 -0.04 0.88 0.86 2h3uA1 PHE 284 H -0.26 0.17 0.04 -0.55 8.34 7.74 2h3uA1 PHE 284 HA 0.10 0.17 0.45 -0.75 4.62 4.59 2h3uA1 PHE 284 HB2 0.27 0.06 0.16 -0.04 3.15 3.59 2h3uA1 PHE 284 HB3 0.16 0.17 0.07 -0.04 3.06 3.42 2h3uA1 PHE 284 HD2 0.17 0.07 -0.37 -0.04 7.28 7.12 2h3uA1 PHE 284 HE2 -0.09 -0.01 -0.15 -0.04 7.38 7.10 2h3uA1 PHE 284 HZ -0.16 -0.03 -0.01 -0.04 7.32 7.08 2h3uA1 THR 285 H 0.37 0.65 0.36 -0.55 8.28 9.12 2h3uA1 THR 285 HA 0.10 0.27 1.24 -0.75 4.39 5.24 2h3uA1 THR 285 HB 0.20 0.03 0.15 -0.04 4.32 4.66 2h3uA1 THR 285 HG23 0.22 -0.03 -0.25 -0.04 1.22 1.13 2h3uA1 VAL 286 H 0.14 0.70 0.46 -0.55 8.24 8.99 2h3uA1 VAL 286 HA 0.30 0.24 1.06 -0.75 4.13 4.98 2h3uA1 VAL 286 HB 0.10 -0.04 0.17 -0.04 2.12 2.30 2h3uA1 VAL 286 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.84 2h3uA1 VAL 286 HG23 0.25 -0.00 -0.13 -0.04 0.95 1.03 2h3uA1 CYS 287 H 0.18 0.92 0.42 -0.55 8.50 9.47 2h3uA1 CYS 287 HA 0.09 0.15 1.01 -0.75 4.58 5.07 2h3uA1 CYS 287 HB2 0.12 -0.14 0.15 -0.04 2.97 3.05 2h3uA1 CYS 287 HB3 0.08 0.11 0.02 -0.04 2.97 3.14 2h3uA1 LEU 288 H 0.10 0.73 0.27 -0.55 8.37 8.92 2h3uA1 LEU 288 HA 0.18 0.20 0.84 -0.75 4.35 4.81 2h3uA1 LEU 288 HB2 0.08 -0.00 0.24 -0.04 1.64 1.91 2h3uA1 LEU 288 HB3 0.29 -0.01 0.06 -0.04 1.64 1.94 2h3uA1 LEU 288 HG 0.08 0.02 -0.13 -0.04 1.64 1.57 2h3uA1 LEU 288 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.89 2h3uA1 LEU 288 HD23 0.11 0.00 -0.13 -0.04 0.89 0.83 2h3uA1 ASP 289 H 0.18 0.32 -0.01 -0.55 8.40 8.34 2h3uA1 ASP 289 HA 0.12 0.04 0.50 -0.75 4.63 4.54 2h3uA1 ASP 289 HB2 0.17 -0.06 -0.08 -0.04 2.71 2.70 2h3uA1 ASP 289 HB3 0.15 0.05 -0.02 -0.04 2.70 2.84 2h3uA1 LYS 290 H 0.11 0.13 0.14 -0.55 8.42 8.24 2h3uA1 LYS 290 HA 0.22 0.17 0.80 -0.75 4.32 4.75 2h3uA1 LYS 290 HB2 0.07 -0.04 0.16 -0.04 1.87 2.01 2h3uA1 LYS 290 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 2h3uA1 LYS 290 HG2 0.00 -0.05 0.09 -0.04 1.46 1.46 2h3uA1 LYS 290 HG3 0.08 0.07 -0.15 -0.04 1.46 1.42 2h3uA1 LYS 290 HD2 -0.02 0.02 0.03 -0.04 1.69 1.67 2h3uA1 LYS 290 HD3 -0.17 -0.04 0.04 -0.04 1.68 1.47 2h3uA1 LYS 290 HE2 0.02 0.08 0.06 -0.04 2.99 3.11 2h3uA1 LYS 290 HE3 -0.12 -0.03 0.03 -0.04 2.99 2.83 2h3uA1 GLN 291 H 0.16 0.12 0.14 -0.55 8.47 8.34 2h3uA1 GLN 291 HA 0.14 -0.05 0.39 -0.75 4.36 4.09 2h3uA1 GLN 291 HB2 0.13 -0.00 0.11 -0.04 2.15 2.34 2h3uA1 GLN 291 HB3 0.11 0.01 0.10 -0.04 2.02 2.20 2h3uA1 GLN 291 HG2 0.10 0.05 -0.30 -0.04 2.40 2.21 2h3uA1 GLN 291 HG3 0.10 -0.02 0.02 -0.04 2.39 2.45 2h3uA1 GLN 291 HE21 0.06 -0.01 -0.00 -0.04 6.97 6.97 2h3uA1 GLN 291 HE22 0.07 0.01 -0.01 -0.04 7.69 7.72 2h3uA1 VAL 292 H 0.12 0.10 0.16 -0.55 8.24 8.07 2h3uA1 VAL 292 HA 0.22 0.26 0.88 -0.75 4.13 4.73 2h3uA1 VAL 292 HB 0.06 0.06 0.00 -0.04 2.12 2.20 2h3uA1 VAL 292 HG13 0.18 0.05 -0.15 -0.04 0.97 1.01 2h3uA1 VAL 292 HG23 0.07 -0.02 -0.11 -0.04 0.95 0.85 2h3uA1 PRO 293 HA 0.08 -0.04 0.41 -0.51 4.44 4.38 2h3uA1 PRO 293 HB2 0.09 0.00 0.07 -0.04 2.28 2.41 2h3uA1 PRO 293 HB3 0.10 0.04 0.05 -0.04 2.02 2.17 2h3uA1 PRO 293 HG2 0.40 0.04 0.05 -0.04 2.03 2.47 2h3uA1 PRO 293 HG3 0.18 0.04 0.06 -0.04 2.03 2.28 2h3uA1 PRO 293 HD2 0.27 0.08 0.14 -0.04 3.68 4.13 2h3uA1 PRO 293 HD3 0.34 0.20 0.19 -0.04 3.65 4.33 2h3uA1 ARG 294 H 0.04 0.05 0.20 -0.55 8.46 8.20 2h3uA1 ARG 294 HA 0.03 0.02 0.41 -0.75 4.34 4.04 2h3uA1 ARG 294 HB2 0.01 0.02 0.16 -0.04 1.90 2.05 2h3uA1 ARG 294 HB3 0.00 -0.04 0.10 -0.04 1.80 1.82 2h3uA1 ARG 294 HG2 -0.03 0.05 -0.14 -0.04 1.67 1.51 2h3uA1 ARG 294 HG3 -0.03 -0.01 0.08 -0.04 1.67 1.67 2h3uA1 ARG 294 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2h3uA1 ARG 294 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2h3uA1 VAL 295 H -0.01 0.12 0.18 -0.55 8.24 7.98 2h3uA1 VAL 295 HA -0.07 0.21 0.91 -0.75 4.13 4.43 2h3uA1 VAL 295 HB -0.33 -0.09 0.07 -0.04 2.12 1.73 2h3uA1 VAL 295 HG13 -0.31 0.09 -0.13 -0.04 0.97 0.58 2h3uA1 VAL 295 HG23 -0.25 0.01 -0.13 -0.04 0.95 0.55 2h3uA1 SER 296 H -0.06 0.16 0.11 -0.55 8.46 8.12 2h3uA1 SER 296 HA -0.03 0.08 0.43 -0.75 4.49 4.21 2h3uA1 SER 296 HB2 -0.00 -0.06 0.08 -0.04 3.95 3.92 2h3uA1 SER 296 HB3 -0.01 0.11 0.14 -0.04 3.93 4.12 2h3uA1 ASP 297 H -0.03 0.19 0.23 -0.55 8.40 8.25 2h3uA1 ASP 297 HA -0.01 0.10 0.45 -0.75 4.63 4.42 2h3uA1 ASP 297 HB2 -0.03 0.01 0.08 -0.04 2.71 2.74 2h3uA1 ASP 297 HB3 -0.05 0.05 0.13 -0.04 2.70 2.79 2h3uA1 ASP 298 H 0.01 0.06 -0.26 -0.55 8.40 7.66 2h3uA1 ASP 298 HA 0.03 0.14 0.48 -0.75 4.63 4.53 2h3uA1 ASP 298 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 2h3uA1 ASP 298 HB3 0.02 0.02 0.09 -0.04 2.70 2.79 2h3uA1 VAL 299 H 0.05 0.42 -0.37 -0.55 8.24 7.79 2h3uA1 VAL 299 HA 0.07 0.21 0.92 -0.75 4.13 4.59 2h3uA1 VAL 299 HB 0.18 0.01 0.15 -0.04 2.12 2.42 2h3uA1 VAL 299 HG13 0.06 -0.00 -0.16 -0.04 0.97 0.83 2h3uA1 VAL 299 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.79 2h3uA1 TYR 300 H 0.15 0.27 -0.15 -0.55 8.29 8.01 2h3uA1 TYR 300 HA -0.06 0.06 0.36 -0.75 4.56 4.17 2h3uA1 TYR 300 HB2 -0.05 0.06 0.09 -0.04 3.06 3.12 2h3uA1 TYR 300 HB3 -0.02 0.06 0.20 -0.04 2.98 3.17 2h3uA1 TYR 300 HD2 -0.04 -0.01 -0.02 -0.04 7.15 7.04 2h3uA1 TYR 300 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 2h3uA1 ARG 301 H 0.10 0.22 -0.07 -0.55 8.46 8.16 2h3uA1 ARG 301 HA -0.24 0.06 0.33 -0.75 4.34 3.75 2h3uA1 ARG 301 HB2 0.05 0.04 0.08 -0.04 1.90 2.04 2h3uA1 ARG 301 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.77 2h3uA1 ARG 301 HG2 -0.05 -0.01 -0.13 -0.04 1.67 1.44 2h3uA1 ARG 301 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 2h3uA1 ARG 301 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 2h3uA1 ARG 301 HD3 0.03 0.01 -0.12 -0.04 3.22 3.10 2h3uA1 ASN 302 H -0.01 0.13 -0.43 -0.55 8.53 7.67 2h3uA1 ASN 302 HA -0.15 0.03 0.36 -0.75 4.76 4.24 2h3uA1 ASN 302 HB2 0.03 0.15 0.11 -0.04 2.88 3.13 2h3uA1 ASN 302 HB3 -0.10 0.07 0.03 -0.04 2.79 2.76 2h3uA1 ASN 302 HD21 0.01 -0.00 0.16 -0.04 7.03 7.15 2h3uA1 ASN 302 HD22 0.03 0.02 0.15 -0.04 7.74 7.89 2h3uA1 HIS 303 H 0.08 0.48 -0.16 -0.55 8.41 8.26 2h3uA1 HIS 303 HA -0.13 0.05 0.49 -0.75 4.63 4.29 2h3uA1 HIS 303 HB2 -0.15 0.14 0.19 -0.04 3.26 3.41 2h3uA1 HIS 303 HB3 -0.14 -0.04 -0.04 -0.04 3.20 2.94 2h3uA1 HIS 303 HD2 -0.13 0.01 -0.01 -0.04 6.97 6.78 2h3uA1 HIS 303 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.65 2h3uA1 VAL 304 H -0.26 0.52 -0.07 -0.55 8.24 7.88 2h3uA1 VAL 304 HA -0.14 0.01 0.37 -0.75 4.13 3.62 2h3uA1 VAL 304 HB -0.26 0.11 0.08 -0.04 2.12 2.01 2h3uA1 VAL 304 HG13 -0.06 -0.00 -0.11 -0.04 0.97 0.75 2h3uA1 VAL 304 HG23 -0.69 0.04 -0.05 -0.04 0.95 0.20 2h3uA1 ALA 305 H -0.25 0.50 -0.32 -0.55 8.40 7.78 2h3uA1 ALA 305 HA -0.40 0.04 0.25 -0.75 4.34 3.47 2h3uA1 ALA 305 HB3 -0.74 0.06 -0.00 -0.04 1.41 0.70 2h3uA1 GLY 306 H -0.26 0.40 -0.32 -0.55 8.43 7.70 2h3uA1 GLY 306 HA2 -0.52 0.03 0.39 -0.51 4.01 3.40 2h3uA1 GLY 306 HA3 -0.28 0.08 0.27 -0.51 4.01 3.57 2h3uA1 GLN 307 H -0.15 0.56 -0.28 -0.55 8.47 8.06 2h3uA1 GLN 307 HA -0.03 -0.14 0.13 -0.75 4.36 3.57 2h3uA1 GLN 307 HB2 -0.03 0.00 0.00 -0.04 2.15 2.09 2h3uA1 GLN 307 HB3 -0.02 0.19 0.08 -0.04 2.02 2.23 2h3uA1 GLN 307 HG2 0.07 0.05 -0.33 -0.04 2.40 2.15 2h3uA1 GLN 307 HG3 0.07 -0.02 -0.09 -0.04 2.39 2.30 2h3uA1 GLN 307 HE21 0.12 -0.09 -0.09 -0.04 6.97 6.86 2h3uA1 GLN 307 HE22 0.12 0.02 -0.12 -0.04 7.69 7.67 2h3uA1 MET 308 H 0.00 0.49 -0.31 -0.55 8.47 8.11 2h3uA1 MET 308 HA 0.09 0.05 0.33 -0.75 4.52 4.24 2h3uA1 MET 308 HB2 0.40 0.03 -0.04 -0.04 2.15 2.50 2h3uA1 MET 308 HB3 0.15 0.04 0.06 -0.04 2.03 2.25 2h3uA1 MET 308 HG2 0.09 0.27 -0.06 -0.04 2.63 2.89 2h3uA1 MET 308 HG3 0.17 0.05 -0.07 -0.04 2.56 2.67 2h3uA1 MET 308 HE3 0.09 0.00 -0.34 -0.04 2.10 1.81 2h3uA1 LEU 309 H 0.00 0.36 -0.23 -0.55 8.37 7.96 2h3uA1 LEU 309 HA 0.12 0.17 0.57 -0.75 4.35 4.45 2h3uA1 LEU 309 HB2 0.37 0.03 0.02 -0.04 1.64 2.02 2h3uA1 LEU 309 HB3 -0.17 -0.07 0.08 -0.04 1.64 1.44 2h3uA1 LEU 309 HG 0.07 -0.08 -0.12 -0.04 1.64 1.46 2h3uA1 LEU 309 HD13 0.14 0.03 0.02 -0.04 0.93 1.08 2h3uA1 LEU 309 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.81 2h3uA1 HIS 310 H -0.43 0.46 0.04 -0.55 8.41 7.93 2h3uA1 HIS 310 HA 0.01 0.25 0.84 -0.75 4.63 4.97 2h3uA1 HIS 310 HB2 -0.08 -0.06 0.01 -0.04 3.26 3.09 2h3uA1 HIS 310 HB3 -0.12 0.05 -0.17 -0.04 3.20 2.92 2h3uA1 HIS 310 HD2 -0.07 0.04 -0.12 -0.04 6.97 6.77 2h3uA1 HIS 310 HE1 -0.09 0.01 -0.05 -0.04 7.75 7.58 2h3uA1 GLY 311 H -0.02 0.37 0.06 -0.55 8.43 8.30 2h3uA1 GLY 311 HA2 0.15 0.24 0.23 -0.51 4.01 4.13 2h3uA1 GLY 311 HA3 0.24 0.12 0.59 -0.51 4.01 4.45 2h3uA1 GLY 312 H 0.67 0.20 -0.30 -0.55 8.43 8.45 2h3uA1 GLY 312 HA2 0.16 0.06 0.23 -0.51 4.01 3.94 2h3uA1 GLY 312 HA3 0.05 0.14 0.59 -0.51 4.01 4.28 2h3uA1 GLY 313 H 0.26 0.12 -0.47 -0.55 8.43 7.79 2h3uA1 GLY 313 HA2 0.11 0.13 0.22 -0.51 4.01 3.96 2h3uA1 GLY 313 HA3 0.31 0.23 0.75 -0.51 4.01 4.80 2h3uA1 SER 314 H 0.03 0.26 0.09 -0.55 8.46 8.30 2h3uA1 SER 314 HA -0.03 0.05 0.34 -0.75 4.49 4.09 2h3uA1 SER 314 HB2 -0.08 0.06 0.08 -0.04 3.95 3.97 2h3uA1 SER 314 HB3 -0.04 0.03 0.10 -0.04 3.93 3.98 2h3uA1 LYS 315 H -0.09 0.00 -0.48 -0.55 8.42 7.30 2h3uA1 LYS 315 HA -0.16 0.20 0.62 -0.75 4.32 4.22 2h3uA1 LYS 315 HB2 -0.87 -0.01 -0.05 -0.04 1.87 0.90 2h3uA1 LYS 315 HB3 -0.61 0.04 0.06 -0.04 1.79 1.24 2h3uA1 LYS 315 HG2 -0.12 -0.11 -0.09 -0.04 1.46 1.09 2h3uA1 LYS 315 HG3 -0.16 0.02 -0.02 -0.04 1.46 1.26 2h3uA1 LYS 315 HD2 -0.15 0.02 0.01 -0.04 1.69 1.54 2h3uA1 LYS 315 HD3 -0.10 0.07 -0.08 -0.04 1.68 1.52 2h3uA1 LYS 315 HE2 -0.05 -0.02 -0.06 -0.04 2.99 2.82 2h3uA1 LYS 315 HE3 -0.06 -0.00 -0.03 -0.04 2.99 2.86 2h3uA1 PHE 316 H 0.11 0.24 -0.45 -0.55 8.34 7.69 2h3uA1 PHE 316 HA 0.10 0.30 1.05 -0.75 4.62 5.31 2h3uA1 PHE 316 HB2 0.11 -0.08 0.17 -0.04 3.15 3.31 2h3uA1 PHE 316 HB3 0.10 0.05 0.02 -0.04 3.06 3.19 2h3uA1 PHE 316 HD2 0.07 -0.02 -0.28 -0.04 7.28 7.02 2h3uA1 PHE 316 HE2 0.06 0.01 -0.04 -0.04 7.38 7.37 2h3uA1 PHE 316 HZ 0.06 -0.00 -0.04 -0.04 7.32 7.29 2h3uA1 ASN 317 H 0.34 0.36 0.24 -0.55 8.53 8.92 2h3uA1 ASN 317 HA 0.28 0.19 1.00 -0.75 4.76 5.47 2h3uA1 ASN 317 HB2 0.18 0.18 0.10 -0.04 2.88 3.30 2h3uA1 ASN 317 HB3 0.16 0.02 0.09 -0.04 2.79 3.01 2h3uA1 ASN 317 HD21 0.17 0.17 -0.12 -0.04 7.03 7.21 2h3uA1 ASN 317 HD22 0.17 0.03 -0.09 -0.04 7.74 7.81 2h3uA1 SER 318 H 0.21 0.25 0.04 -0.55 8.46 8.41 2h3uA1 SER 318 HA 0.24 0.22 0.33 -0.75 4.49 4.53 2h3uA1 SER 318 HB2 0.09 -0.06 -0.40 -0.04 3.95 3.54 2h3uA1 SER 318 HB3 0.13 0.09 -0.06 -0.04 3.93 4.05 2h3uA1 GLY 319 H -0.04 0.10 -0.49 -0.55 8.43 7.45 2h3uA1 GLY 319 HA2 -0.16 0.10 0.45 -0.51 4.01 3.90 2h3uA1 GLY 319 HA3 -0.69 0.03 0.20 -0.51 4.01 3.04 2h3uA1 ASN 320 H 0.14 0.41 -0.54 -0.55 8.53 8.00 2h3uA1 ASN 320 HA 0.07 0.03 0.48 -0.75 4.76 4.59 2h3uA1 ASN 320 HB2 0.28 -0.07 0.01 -0.04 2.88 3.06 2h3uA1 ASN 320 HB3 0.12 0.14 0.10 -0.04 2.79 3.11 2h3uA1 ASN 320 HD21 0.05 0.35 -0.12 -0.04 7.03 7.27 2h3uA1 ASN 320 HD22 0.08 -0.04 -0.20 -0.04 7.74 7.54 2h3uA1 ARG 321 H 0.08 0.36 -0.65 -0.55 8.46 7.70 2h3uA1 ARG 321 HA 0.05 0.10 0.38 -0.75 4.34 4.12 2h3uA1 ARG 321 HB2 -0.58 0.06 -0.32 -0.04 1.90 1.03 2h3uA1 ARG 321 HB3 -0.64 -0.04 -0.15 -0.04 1.80 0.92 2h3uA1 ARG 321 HG2 -0.03 0.39 -0.71 -0.04 1.67 1.27 2h3uA1 ARG 321 HG3 -0.02 0.03 -0.47 -0.04 1.67 1.17 2h3uA1 ARG 321 HD2 -0.43 0.01 -0.28 -0.04 3.22 2.48 2h3uA1 ARG 321 HD3 -0.14 -0.01 -0.20 -0.04 3.22 2.83 2h3uA1 TRP 322 H 0.03 0.29 -0.16 -0.55 7.97 7.58 2h3uA1 TRP 322 HA -0.01 0.15 0.69 -0.75 4.62 4.69 2h3uA1 TRP 322 HB2 0.16 0.03 -0.20 -0.04 3.23 3.18 2h3uA1 TRP 322 HB3 0.09 0.04 0.11 -0.04 3.23 3.43 2h3uA1 TRP 322 HD1 0.09 -0.10 -0.05 -0.04 7.22 7.11 2h3uA1 TRP 322 HE1 0.18 0.11 -0.07 -0.04 10.20 10.38 2h3uA1 TRP 322 HE3 -0.26 0.04 -0.01 -0.04 7.59 7.32 2h3uA1 TRP 322 HZ2 0.45 0.04 -0.05 -0.04 7.44 7.84 2h3uA1 TRP 322 HZ3 -0.25 -0.06 -0.17 -0.04 7.13 6.61 2h3uA1 TRP 322 HH2 0.32 -0.02 -0.08 -0.04 7.19 7.37 2h3uA1 PHE 323 H -0.15 0.22 -0.08 -0.55 8.34 7.78 2h3uA1 PHE 323 HA 0.02 0.18 0.27 -0.75 4.62 4.34 2h3uA1 PHE 323 HB2 -0.22 0.07 -0.13 -0.04 3.15 2.83 2h3uA1 PHE 323 HB3 -0.08 0.01 0.01 -0.04 3.06 2.95 2h3uA1 PHE 323 HD2 -0.12 0.02 -0.16 -0.04 7.28 6.98 2h3uA1 PHE 323 HE2 -0.02 0.14 -0.15 -0.04 7.38 7.30 2h3uA1 PHE 323 HZ 0.03 0.06 -0.28 -0.04 7.32 7.09 2h3uA1 ASP 324 H -0.14 -0.02 -0.52 -0.55 8.40 7.18 2h3uA1 ASP 324 HA 0.13 0.11 0.60 -0.75 4.63 4.72 2h3uA1 ASP 324 HB2 0.32 -0.06 0.02 -0.04 2.71 2.94 2h3uA1 ASP 324 HB3 0.29 0.26 0.10 -0.04 2.70 3.30 2h3uA1 LYS 325 H 0.40 0.30 -0.12 -0.55 8.42 8.44 2h3uA1 LYS 325 HA 0.25 0.08 0.50 -0.75 4.32 4.40 2h3uA1 LYS 325 HB2 0.38 -0.07 0.09 -0.04 1.87 2.23 2h3uA1 LYS 325 HB3 0.22 0.00 -0.01 -0.04 1.79 1.96 2h3uA1 LYS 325 HG2 0.18 -0.10 -0.03 -0.04 1.46 1.47 2h3uA1 LYS 325 HG3 0.17 -0.10 -0.07 -0.04 1.46 1.42 2h3uA1 LYS 325 HD2 0.18 0.00 0.17 -0.04 1.69 2.01 2h3uA1 LYS 325 HD3 0.11 -0.01 -0.05 -0.04 1.68 1.69 2h3uA1 LYS 325 HE2 0.09 -0.25 -0.17 -0.04 2.99 2.63 2h3uA1 LYS 325 HE3 0.15 -0.10 0.04 -0.04 2.99 3.04 2h3uA1 THR 326 H 0.15 0.37 0.24 -0.55 8.28 8.49 2h3uA1 THR 326 HA 0.11 -0.08 0.41 -0.75 4.39 4.08 2h3uA1 THR 326 HB 0.10 0.16 0.22 -0.04 4.32 4.77 2h3uA1 THR 326 HG23 0.06 -0.02 0.02 -0.04 1.22 1.24 2h3uA1 LEU 327 H 0.13 0.17 0.04 -0.55 8.37 8.16 2h3uA1 LEU 327 HA -0.04 0.21 1.14 -0.75 4.35 4.90 2h3uA1 LEU 327 HB2 0.17 0.01 0.24 -0.04 1.64 2.02 2h3uA1 LEU 327 HB3 -0.12 -0.06 -0.03 -0.04 1.64 1.38 2h3uA1 LEU 327 HG 0.02 0.14 -0.13 -0.04 1.64 1.63 2h3uA1 LEU 327 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.82 2h3uA1 LEU 327 HD23 -0.19 0.00 -0.08 -0.04 0.89 0.59 2h3uA1 GLN 328 H -0.13 0.49 0.25 -0.55 8.47 8.53 2h3uA1 GLN 328 HA 0.13 0.24 1.09 -0.75 4.36 5.06 2h3uA1 GLN 328 HB2 -0.01 0.19 0.18 -0.04 2.15 2.47 2h3uA1 GLN 328 HB3 0.02 -0.07 -0.07 -0.04 2.02 1.87 2h3uA1 GLN 328 HG2 0.12 -0.05 -0.06 -0.04 2.40 2.38 2h3uA1 GLN 328 HG3 0.08 0.12 -0.30 -0.04 2.39 2.25 2h3uA1 GLN 328 HE21 -0.67 -0.15 -0.38 -0.04 6.97 5.72 2h3uA1 GLN 328 HE22 -0.07 0.19 -0.21 -0.04 7.69 7.56 2h3uA1 PHE 329 H 0.35 0.74 0.38 -0.55 8.34 9.26 2h3uA1 PHE 329 HA 0.06 0.19 1.04 -0.75 4.62 5.16 2h3uA1 PHE 329 HB2 0.11 -0.03 0.17 -0.04 3.15 3.35 2h3uA1 PHE 329 HB3 0.05 0.01 0.03 -0.04 3.06 3.10 2h3uA1 PHE 329 HD2 0.03 0.06 -0.07 -0.04 7.28 7.26 2h3uA1 PHE 329 HE2 -0.32 -0.00 -0.12 -0.04 7.38 6.89 2h3uA1 PHE 329 HZ -0.29 0.00 -0.11 -0.04 7.32 6.88 2h3uA1 ILE 330 H 0.18 0.83 0.37 -0.55 8.25 9.07 2h3uA1 ILE 330 HA 0.17 0.21 1.05 -0.75 4.18 4.85 2h3uA1 ILE 330 HB 0.13 -0.10 -0.11 -0.04 1.89 1.77 2h3uA1 ILE 330 HG12 0.09 0.04 -0.20 -0.04 1.49 1.38 2h3uA1 ILE 330 HG13 0.08 -0.05 -0.46 -0.04 1.21 0.75 2h3uA1 ILE 330 HG23 0.13 -0.01 -0.24 -0.04 0.93 0.76 2h3uA1 ILE 330 HD13 0.07 0.01 -0.20 -0.04 0.88 0.73 2h3uA1 VAL 331 H 0.19 0.81 0.33 -0.55 8.24 9.02 2h3uA1 VAL 331 HA 0.30 0.15 1.06 -0.75 4.13 4.89 2h3uA1 VAL 331 HB 0.18 -0.02 0.18 -0.04 2.12 2.42 2h3uA1 VAL 331 HG13 0.28 0.04 -0.06 -0.04 0.97 1.19 2h3uA1 VAL 331 HG23 0.24 -0.01 -0.20 -0.04 0.95 0.93 2h3uA1 ALA 332 H 0.25 0.60 0.16 -0.55 8.40 8.86 2h3uA1 ALA 332 HA 0.21 0.07 0.44 -0.75 4.34 4.30 2h3uA1 ALA 332 HB3 0.17 -0.03 0.02 -0.04 1.41 1.53 2h3uA1 GLU 333 H 0.23 0.15 -0.03 -0.55 8.60 8.40 2h3uA1 GLU 333 HA 0.36 0.20 0.63 -0.75 4.29 4.73 2h3uA1 GLU 333 HB2 0.23 -0.04 0.07 -0.04 2.09 2.31 2h3uA1 GLU 333 HB3 0.30 0.24 0.05 -0.04 1.99 2.54 2h3uA1 GLU 333 HG2 0.21 -0.12 -0.09 -0.04 2.34 2.30 2h3uA1 GLU 333 HG3 0.19 -0.03 -0.23 -0.04 2.34 2.23 2h3uA1 ASP 334 H 0.18 0.01 -0.17 -0.55 8.40 7.88 2h3uA1 ASP 334 HA 0.06 0.26 0.69 -0.75 4.63 4.89 2h3uA1 ASP 334 HB2 0.05 0.06 0.13 -0.04 2.71 2.90 2h3uA1 ASP 334 HB3 0.11 -0.04 0.03 -0.04 2.70 2.75 2h3uA1 GLY 335 H 0.06 0.18 -0.58 -0.55 8.43 7.54 2h3uA1 GLY 335 HA2 -1.60 0.00 0.18 -0.51 4.01 2.08 2h3uA1 GLY 335 HA3 -0.50 0.34 0.77 -0.51 4.01 4.11 2h3uA1 SER 336 H 0.04 -0.06 -0.33 -0.55 8.46 7.57 2h3uA1 SER 336 HA 0.03 0.12 0.46 -0.75 4.49 4.34 2h3uA1 SER 336 HB2 0.09 -0.13 0.01 -0.04 3.95 3.89 2h3uA1 SER 336 HB3 0.05 0.09 -0.05 -0.04 3.93 3.98 2h3uA1 CYS 337 H 0.09 0.34 0.20 -0.55 8.50 8.58 2h3uA1 CYS 337 HA 0.20 0.10 0.64 -0.75 4.58 4.77 2h3uA1 CYS 337 HB2 0.36 0.14 0.24 -0.04 2.97 3.67 2h3uA1 CYS 337 HB3 0.30 0.01 -0.10 -0.04 2.97 3.14 2h3uA1 GLY 338 H 0.19 0.67 0.38 -0.55 8.43 9.13 2h3uA1 GLY 338 HA2 0.13 -0.06 0.38 -0.51 4.01 3.94 2h3uA1 GLY 338 HA3 0.12 0.26 0.67 -0.51 4.01 4.55 2h3uA1 MET 339 H 0.04 0.59 0.44 -0.55 8.47 8.98 2h3uA1 MET 339 HA -0.01 0.08 0.68 -0.75 4.52 4.52 2h3uA1 MET 339 HB2 -0.34 0.26 0.22 -0.04 2.15 2.26 2h3uA1 MET 339 HB3 -0.16 -0.01 -0.05 -0.04 2.03 1.78 2h3uA1 MET 339 HG2 -0.05 -0.15 -0.19 -0.04 2.63 2.20 2h3uA1 MET 339 HG3 -0.10 0.05 -0.31 -0.04 2.56 2.16 2h3uA1 MET 339 HE3 -0.65 0.02 -0.16 -0.04 2.10 1.27 2h3uA1 VAL 340 H -0.07 0.59 0.36 -0.55 8.24 8.57 2h3uA1 VAL 340 HA -0.05 0.27 0.82 -0.75 4.13 4.42 2h3uA1 VAL 340 HB 0.07 0.33 0.03 -0.04 2.12 2.51 2h3uA1 VAL 340 HG13 0.05 -0.05 -0.07 -0.04 0.97 0.86 2h3uA1 VAL 340 HG23 0.10 0.03 -0.15 -0.04 0.95 0.89 2h3uA1 TYR 341 H -0.20 0.48 0.19 -0.55 8.29 8.21 2h3uA1 TYR 341 HA -0.06 0.34 1.09 -0.75 4.56 5.18 2h3uA1 TYR 341 HB2 -0.11 0.20 0.15 -0.04 3.06 3.25 2h3uA1 TYR 341 HB3 -0.17 -0.16 -0.11 -0.04 2.98 2.50 2h3uA1 TYR 341 HD2 -0.15 0.09 -0.34 -0.04 7.15 6.71 2h3uA1 TYR 341 HE2 -0.29 0.07 -0.16 -0.04 6.85 6.43 2h3uA1 GLU 342 H 0.12 0.51 0.29 -0.55 8.60 8.98 2h3uA1 GLU 342 HA -0.01 0.01 0.55 -0.75 4.29 4.08 2h3uA1 GLU 342 HB2 0.10 0.25 -0.21 -0.04 2.09 2.19 2h3uA1 GLU 342 HB3 0.08 -0.12 0.06 -0.04 1.99 1.97 2h3uA1 GLU 342 HG2 0.07 0.08 0.04 -0.04 2.34 2.48 2h3uA1 GLU 342 HG3 0.09 0.08 0.01 -0.04 2.34 2.47 2h3uA1 HIS 343 H -0.05 0.17 0.13 -0.55 8.41 8.12 2h3uA1 HIS 343 HA -0.01 0.13 0.32 -0.75 4.63 4.31 2h3uA1 HIS 343 HB2 -0.18 0.14 0.04 -0.04 3.26 3.23 2h3uA1 HIS 343 HB3 -0.47 -0.03 -0.08 -0.04 3.20 2.58 2h3uA1 HIS 343 HD2 -0.06 0.27 0.10 -0.04 6.97 7.23 2h3uA1 HIS 343 HE1 0.15 -0.18 0.02 -0.04 7.75 7.70 2h3uA1 ALA 344 H -0.18 0.08 -0.27 -0.55 8.40 7.49 2h3uA1 ALA 344 HA -0.70 0.04 0.29 -0.75 4.34 3.22 2h3uA1 ALA 344 HB3 -0.05 -0.00 -0.03 -0.04 1.41 1.28 2h3uA1 ALA 345 H -0.01 0.23 -0.40 -0.55 8.40 7.68 2h3uA1 ALA 345 HA 0.01 0.05 0.37 -0.75 4.34 4.01 2h3uA1 ALA 345 HB3 0.03 0.01 -0.09 -0.04 1.41 1.31 2h3uA1 ALA 346 H 0.08 0.33 -0.10 -0.55 8.40 8.18 2h3uA1 ALA 346 HA 0.03 0.05 0.43 -0.75 4.34 4.10 2h3uA1 ALA 346 HB3 -0.15 0.00 -0.12 -0.04 1.41 1.11 2h3uA1 GLU 347 H -0.04 0.05 0.10 -0.55 8.60 8.18 2h3uA1 GLU 347 HA 0.20 0.25 0.76 -0.75 4.29 4.74 2h3uA1 GLU 347 HB2 0.02 -0.01 0.08 -0.04 2.09 2.15 2h3uA1 GLU 347 HB3 0.04 -0.07 0.10 -0.04 1.99 2.01 2h3uA1 GLU 347 HG2 0.09 -0.02 -0.05 -0.04 2.34 2.33 2h3uA1 GLU 347 HG3 0.22 0.03 0.03 -0.04 2.34 2.58 2h3uA1 GLY 348 H 0.04 0.14 0.10 -0.55 8.43 8.16 2h3uA1 GLY 348 HA2 -0.14 0.09 0.30 -0.51 4.01 3.76 2h3uA1 GLY 348 HA3 -0.02 0.06 0.28 -0.51 4.01 3.83 2h3uA1 PRO 349 HA -0.03 0.07 0.38 -0.51 4.44 4.35 2h3uA1 PRO 349 HB2 -0.04 0.06 0.05 -0.04 2.28 2.30 2h3uA1 PRO 349 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 2h3uA1 PRO 349 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 2h3uA1 PRO 349 HG3 -0.01 0.08 0.11 -0.04 2.03 2.16 2h3uA1 PRO 349 HD2 -0.03 0.05 -0.05 -0.04 3.68 3.61 2h3uA1 PRO 349 HD3 -0.01 0.08 0.17 -0.04 3.65 3.85 2h3uA1 PRO 350 HA -0.21 0.05 0.40 -0.51 4.44 4.17 2h3uA1 PRO 350 HB2 -0.41 0.12 -0.08 -0.04 2.28 1.88 2h3uA1 PRO 350 HB3 -1.14 0.02 -0.06 -0.04 2.02 0.80 2h3uA1 PRO 350 HG2 -0.28 0.01 0.00 -0.04 2.03 1.73 2h3uA1 PRO 350 HG3 -0.35 0.05 -0.01 -0.04 2.03 1.68 2h3uA1 PRO 350 HD2 -0.18 0.35 -0.29 -0.04 3.68 3.52 2h3uA1 PRO 350 HD3 -0.11 0.05 -0.01 -0.04 3.65 3.54 2h3uA1 ILE 351 H -0.28 0.34 -0.31 -0.55 8.25 7.45 2h3uA1 ILE 351 HA -0.26 0.04 0.32 -0.75 4.18 3.53 2h3uA1 ILE 351 HB -0.33 0.14 0.12 -0.04 1.89 1.78 2h3uA1 ILE 351 HG12 -0.60 0.15 -0.05 -0.04 1.49 0.94 2h3uA1 ILE 351 HG13 -1.64 0.01 -0.18 -0.04 1.21 -0.64 2h3uA1 ILE 351 HG23 -0.28 -0.02 -0.24 -0.04 0.93 0.35 2h3uA1 ILE 351 HD13 -0.56 -0.01 -0.13 -0.04 0.88 0.14 2h3uA1 VAL 352 H -0.11 0.68 -0.03 -0.55 8.24 8.23 2h3uA1 VAL 352 HA -0.06 -0.02 0.40 -0.75 4.13 3.70 2h3uA1 VAL 352 HB -0.01 -0.13 0.01 -0.04 2.12 1.95 2h3uA1 VAL 352 HG13 -0.04 0.03 -0.13 -0.04 0.97 0.79 2h3uA1 VAL 352 HG23 -0.02 0.09 0.01 -0.04 0.95 0.99 2h3uA1 ALA 353 H -0.01 0.64 -0.21 -0.55 8.40 8.27 2h3uA1 ALA 353 HA 0.06 -0.05 0.41 -0.75 4.34 4.00 2h3uA1 ALA 353 HB3 0.23 0.06 0.09 -0.04 1.41 1.75 2h3uA1 LEU 354 H -0.17 0.49 -0.28 -0.55 8.37 7.86 2h3uA1 LEU 354 HA -1.37 0.01 0.41 -0.75 4.35 2.64 2h3uA1 LEU 354 HB2 -0.56 0.03 0.10 -0.04 1.64 1.17 2h3uA1 LEU 354 HB3 -0.27 0.25 0.17 -0.04 1.64 1.76 2h3uA1 LEU 354 HG -0.66 -0.06 0.03 -0.04 1.64 0.90 2h3uA1 LEU 354 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.75 2h3uA1 LEU 354 HD23 -0.02 -0.02 -0.31 -0.04 0.89 0.50 2h3uA1 VAL 355 H -0.11 0.44 -0.11 -0.55 8.24 7.91 2h3uA1 VAL 355 HA 0.01 0.01 0.37 -0.75 4.13 3.77 2h3uA1 VAL 355 HB -0.02 0.04 0.19 -0.04 2.12 2.29 2h3uA1 VAL 355 HG13 0.05 -0.03 -0.21 -0.04 0.97 0.74 2h3uA1 VAL 355 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 2h3uA1 ASP 356 H -0.00 0.95 0.02 -0.55 8.40 8.82 2h3uA1 ASP 356 HA 0.04 -0.08 0.37 -0.75 4.63 4.20 2h3uA1 ASP 356 HB2 0.06 0.20 0.16 -0.04 2.71 3.08 2h3uA1 ASP 356 HB3 0.06 -0.03 0.02 -0.04 2.70 2.71 2h3uA1 HIS 357 H 0.08 0.45 -0.38 -0.55 8.41 8.02 2h3uA1 HIS 357 HA 0.08 0.02 0.48 -0.75 4.63 4.45 2h3uA1 HIS 357 HB2 0.18 0.02 0.11 -0.04 3.26 3.53 2h3uA1 HIS 357 HB3 -0.04 0.13 0.18 -0.04 3.20 3.44 2h3uA1 HIS 357 HD2 0.15 -0.02 -0.00 -0.04 6.97 7.05 2h3uA1 HIS 357 HE1 0.04 -0.03 -0.12 -0.04 7.75 7.61 2h3uA1 VAL 358 H 0.04 0.64 0.02 -0.55 8.24 8.39 2h3uA1 VAL 358 HA -0.01 0.01 0.36 -0.75 4.13 3.74 2h3uA1 VAL 358 HB -0.04 0.03 0.14 -0.04 2.12 2.21 2h3uA1 VAL 358 HG13 -0.20 -0.02 -0.09 -0.04 0.97 0.62 2h3uA1 VAL 358 HG23 -0.16 0.08 -0.12 -0.04 0.95 0.71 2h3uA1 MET 359 H 0.04 0.79 -0.02 -0.55 8.47 8.73 2h3uA1 MET 359 HA 0.12 0.01 0.37 -0.75 4.52 4.26 2h3uA1 MET 359 HB2 0.06 0.05 0.07 -0.04 2.15 2.29 2h3uA1 MET 359 HB3 0.08 -0.05 -0.05 -0.04 2.03 1.98 2h3uA1 MET 359 HG2 0.08 0.15 0.03 -0.04 2.63 2.85 2h3uA1 MET 359 HG3 0.09 -0.09 -0.06 -0.04 2.56 2.46 2h3uA1 MET 359 HE3 0.16 0.01 -0.04 -0.04 2.10 2.19 2h3uA1 GLU 360 H 0.03 0.49 -0.25 -0.55 8.60 8.33 2h3uA1 GLU 360 HA 0.02 -0.02 0.38 -0.75 4.29 3.92 2h3uA1 GLU 360 HB2 0.02 -0.00 0.15 -0.04 2.09 2.21 2h3uA1 GLU 360 HB3 -0.03 0.16 0.14 -0.04 1.99 2.22 2h3uA1 GLU 360 HG2 -0.03 0.00 -0.08 -0.04 2.34 2.19 2h3uA1 GLU 360 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.30 2h3uA1 TYR 361 H 0.06 0.36 -0.51 -0.55 8.29 7.66 2h3uA1 TYR 361 HA -0.09 0.02 0.55 -0.75 4.56 4.28 2h3uA1 TYR 361 HB2 -0.26 0.10 0.14 -0.04 3.06 2.99 2h3uA1 TYR 361 HB3 -0.09 0.16 0.23 -0.04 2.98 3.23 2h3uA1 TYR 361 HD2 -0.08 0.04 -0.16 -0.04 7.15 6.91 2h3uA1 TYR 361 HE2 -0.00 -0.05 -0.03 -0.04 6.85 6.72 2h3uA1 THR 362 H 0.13 0.49 -0.06 -0.55 8.28 8.29 2h3uA1 THR 362 HA 0.13 0.01 0.37 -0.75 4.39 4.15 2h3uA1 THR 362 HB 0.26 -0.10 0.09 -0.04 4.32 4.52 2h3uA1 THR 362 HG23 0.03 0.06 -0.11 -0.04 1.22 1.16 2h3uA1 LYS 363 H 0.01 0.21 -0.89 -0.55 8.42 7.20 2h3uA1 LYS 363 HA 0.02 0.08 0.69 -0.75 4.32 4.36 2h3uA1 LYS 363 HB2 -0.00 0.19 0.03 -0.04 1.87 2.05 2h3uA1 LYS 363 HB3 -0.00 -0.10 0.08 -0.04 1.79 1.73 2h3uA1 LYS 363 HG2 0.04 -0.06 -0.08 -0.04 1.46 1.32 2h3uA1 LYS 363 HG3 0.06 0.20 -0.10 -0.04 1.46 1.58 2h3uA1 LYS 363 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2h3uA1 LYS 363 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.57 2h3uA1 LYS 363 HE2 0.03 -0.07 -0.06 -0.04 2.99 2.85 2h3uA1 LYS 363 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 2h3uA1 LYS 364 H -0.14 0.45 -0.21 -0.55 8.42 7.96 2h3uA1 LYS 364 HA -0.11 0.00 0.51 -0.75 4.32 3.97 2h3uA1 LYS 364 HB2 -0.44 0.15 0.23 -0.04 1.87 1.77 2h3uA1 LYS 364 HB3 -0.25 -0.01 0.04 -0.04 1.79 1.53 2h3uA1 LYS 364 HG2 -0.18 -0.06 0.07 -0.04 1.46 1.25 2h3uA1 LYS 364 HG3 -0.28 0.09 0.20 -0.04 1.46 1.43 2h3uA1 LYS 364 HD2 -1.06 0.01 0.09 -0.04 1.69 0.68 2h3uA1 LYS 364 HD3 -0.35 -0.05 0.03 -0.04 1.68 1.28 2h3uA1 LYS 364 HE2 -0.11 -0.03 0.00 -0.04 2.99 2.80 2h3uA1 LYS 364 HE3 -0.15 0.02 -0.02 -0.04 2.99 2.81 2h3uA1 PRO 365 HA -0.04 0.01 0.36 -0.51 4.44 4.26 2h3uA1 PRO 365 HB2 -0.04 0.03 0.03 -0.04 2.28 2.25 2h3uA1 PRO 365 HB3 -0.03 -0.05 0.16 -0.04 2.02 2.06 2h3uA1 PRO 365 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.03 2h3uA1 PRO 365 HG3 -0.03 0.06 0.13 -0.04 2.03 2.15 2h3uA1 PRO 365 HD2 -0.07 0.03 0.20 -0.04 3.68 3.80 2h3uA1 PRO 365 HD3 -0.06 0.23 0.32 -0.04 3.65 4.10 2h3uA1 GLU 366 H -0.03 0.03 0.16 -0.55 8.60 8.21 2h3uA1 GLU 366 HA -0.04 0.19 0.70 -0.75 4.29 4.38 2h3uA1 GLU 366 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.06 2h3uA1 GLU 366 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.95 2h3uA1 GLU 366 HG2 -0.03 0.06 -0.04 -0.04 2.34 2.29 2h3uA1 GLU 366 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.26 2h3uA1 LEU 367 H -0.02 0.10 -0.04 -0.55 8.37 7.87 2h3uA1 LEU 367 HA -0.02 0.18 0.67 -0.75 4.35 4.42 2h3uA1 LEU 367 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 2h3uA1 LEU 367 HB3 -0.01 -0.10 0.18 -0.04 1.64 1.67 2h3uA1 LEU 367 HG -0.03 0.07 -0.61 -0.04 1.64 1.03 2h3uA1 LEU 367 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2h3uA1 LEU 367 HD23 -0.02 0.04 0.03 -0.04 0.89 0.90 2h3uA1 VAL 368 H -0.01 0.17 0.11 -0.55 8.24 7.96 2h3uA1 VAL 368 HA -0.01 0.06 0.46 -0.75 4.13 3.88 2h3uA1 VAL 368 HB -0.00 -0.02 0.09 -0.04 2.12 2.14 2h3uA1 VAL 368 HG13 -0.00 0.01 0.06 -0.04 0.97 1.00 2h3uA1 VAL 368 HG23 0.00 0.01 0.16 -0.04 0.95 1.08 2h3uA1 ARG 369 H -0.01 0.24 0.24 -0.55 8.46 8.37 2h3uA1 ARG 369 HA -0.01 0.11 0.63 -0.75 4.34 4.32 2h3uA1 ARG 369 HB2 -0.02 -0.02 0.18 -0.04 1.90 2.00 2h3uA1 ARG 369 HB3 -0.02 -0.01 0.17 -0.04 1.80 1.90 2h3uA1 ARG 369 HG2 -0.02 0.28 0.02 -0.04 1.67 1.91 2h3uA1 ARG 369 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 2h3uA1 ARG 369 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 2h3uA1 ARG 369 HD3 -0.01 0.05 -0.06 -0.04 3.22 3.16 2h3uA1 SER 370 H 0.00 0.21 -0.60 -0.55 8.46 7.53 2h3uA1 SER 370 HA -0.00 0.03 0.33 -0.75 4.49 4.10 2h3uA1 SER 370 HB2 -0.00 0.06 0.07 -0.04 3.95 4.03 2h3uA1 SER 370 HB3 -0.00 -0.08 0.03 -0.04 3.93 3.84 2h3uA1 PRO 371 HA 0.01 0.05 0.47 -0.51 4.44 4.46 2h3uA1 PRO 371 HB2 0.00 0.05 -0.04 -0.04 2.28 2.25 2h3uA1 PRO 371 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 2h3uA1 PRO 371 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2h3uA1 PRO 371 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2h3uA1 PRO 371 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 2h3uA1 PRO 371 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 2h3uA1 MET 372 H 0.02 0.16 0.15 -0.55 8.47 8.25 2h3uA1 MET 372 HA 0.01 0.15 0.95 -0.75 4.52 4.88 2h3uA1 MET 372 HB2 0.04 0.08 0.00 -0.04 2.15 2.23 2h3uA1 MET 372 HB3 0.03 0.01 -0.06 -0.04 2.03 1.97 2h3uA1 MET 372 HG2 0.05 -0.09 -0.10 -0.04 2.63 2.44 2h3uA1 MET 372 HG3 0.03 -0.05 0.07 -0.04 2.56 2.57 2h3uA1 MET 372 HE3 0.03 -0.02 -0.00 -0.04 2.10 2.06 2h3uA1 VAL 373 H 0.00 0.08 0.11 -0.55 8.24 7.89 2h3uA1 VAL 373 HA 0.01 0.07 0.45 -0.75 4.13 3.90 2h3uA1 VAL 373 HB 0.00 0.06 0.08 -0.04 2.12 2.23 2h3uA1 VAL 373 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 2h3uA1 VAL 373 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 2h3uA1 PRO 374 HA 0.02 0.02 0.38 -0.51 4.44 4.35 2h3uA1 PRO 374 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.24 2h3uA1 PRO 374 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2h3uA1 PRO 374 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2h3uA1 PRO 374 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2h3uA1 PRO 374 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 2h3uA1 PRO 374 HD3 0.01 0.11 0.22 -0.04 3.65 3.95 2h3uA1 LEU 375 H 0.01 0.15 0.18 -0.55 8.37 8.17 2h3uA1 LEU 375 HA 0.04 0.18 0.88 -0.75 4.35 4.69 2h3uA1 LEU 375 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 2h3uA1 LEU 375 HB3 0.02 0.08 0.07 -0.04 1.64 1.76 2h3uA1 LEU 375 HG 0.04 0.14 -0.32 -0.04 1.64 1.47 2h3uA1 LEU 375 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 2h3uA1 LEU 375 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 2h3uA1 PRO 376 HA 0.01 0.03 0.48 -0.51 4.44 4.45 2h3uA1 PRO 376 HB2 0.01 0.09 -0.02 -0.04 2.28 2.31 2h3uA1 PRO 376 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 2h3uA1 PRO 376 HG2 0.01 0.04 -0.01 -0.04 2.03 2.02 2h3uA1 PRO 376 HG3 0.02 0.04 0.04 -0.04 2.03 2.08 2h3uA1 PRO 376 HD2 0.03 0.10 0.20 -0.04 3.68 3.96 2h3uA1 PRO 376 HD3 0.03 0.12 0.14 -0.04 3.65 3.91 2h3uA1 MET 377 H 0.01 0.07 0.13 -0.55 8.47 8.13 2h3uA1 MET 377 HA 0.01 0.15 0.60 -0.75 4.52 4.53 2h3uA1 MET 377 HB2 0.01 -0.03 0.10 -0.04 2.15 2.19 2h3uA1 MET 377 HB3 0.02 -0.07 0.14 -0.04 2.03 2.07 2h3uA1 MET 377 HG2 0.03 -0.08 -0.02 -0.04 2.63 2.53 2h3uA1 MET 377 HG3 0.05 0.19 -0.24 -0.04 2.56 2.53 2h3uA1 MET 377 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.04 2h3uA1 PRO 378 HA 0.04 0.03 0.48 -0.51 4.44 4.48 2h3uA1 PRO 378 HB2 0.10 -0.03 -0.04 -0.04 2.28 2.27 2h3uA1 PRO 378 HB3 0.07 0.07 -0.07 -0.04 2.02 2.05 2h3uA1 PRO 378 HG2 -0.04 0.06 0.05 -0.04 2.03 2.06 2h3uA1 PRO 378 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2h3uA1 PRO 378 HD2 -0.00 0.03 0.17 -0.04 3.68 3.83 2h3uA1 PRO 378 HD3 -0.01 0.30 0.33 -0.04 3.65 4.22 2h3uA1 LYS 379 H 0.03 0.22 0.28 -0.55 8.42 8.40 2h3uA1 LYS 379 HA 0.02 0.05 0.52 -0.75 4.32 4.15 2h3uA1 LYS 379 HB2 -0.04 0.02 0.14 -0.04 1.87 1.96 2h3uA1 LYS 379 HB3 -0.05 -0.03 0.18 -0.04 1.79 1.84 2h3uA1 LYS 379 HG2 -0.09 0.02 -0.40 -0.04 1.46 0.95 2h3uA1 LYS 379 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.37 2h3uA1 LYS 379 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.55 2h3uA1 LYS 379 HD3 -0.12 -0.01 -0.05 -0.04 1.68 1.46 2h3uA1 LYS 379 HE2 -0.13 0.01 -0.09 -0.04 2.99 2.75 2h3uA1 LYS 379 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 2h3uA1 LYS 380 H -0.03 0.12 0.21 -0.55 8.42 8.17 2h3uA1 LYS 380 HA -0.56 0.18 0.76 -0.75 4.32 3.94 2h3uA1 LYS 380 HB2 -0.08 0.08 0.09 -0.04 1.87 1.93 2h3uA1 LYS 380 HB3 -0.11 -0.09 0.20 -0.04 1.79 1.74 2h3uA1 LYS 380 HG2 -0.28 -0.11 -0.30 -0.04 1.46 0.73 2h3uA1 LYS 380 HG3 -0.84 0.12 -0.05 -0.04 1.46 0.64 2h3uA1 LYS 380 HD2 -0.01 0.13 0.03 -0.04 1.69 1.79 2h3uA1 LYS 380 HD3 -0.06 -0.08 0.02 -0.04 1.68 1.52 2h3uA1 LYS 380 HE2 -0.08 -0.12 -0.03 -0.04 2.99 2.72 2h3uA1 LYS 380 HE3 -0.12 0.05 -0.02 -0.04 2.99 2.87 2h3uA1 LEU 381 H -0.32 0.61 0.27 -0.55 8.37 8.39 2h3uA1 LEU 381 HA -0.24 0.03 0.57 -0.75 4.35 3.95 2h3uA1 LEU 381 HB2 -0.13 0.01 0.15 -0.04 1.64 1.63 2h3uA1 LEU 381 HB3 -0.34 -0.03 0.08 -0.04 1.64 1.31 2h3uA1 LEU 381 HG -0.10 -0.01 -0.13 -0.04 1.64 1.36 2h3uA1 LEU 381 HD13 -0.08 0.02 -0.17 -0.04 0.93 0.66 2h3uA1 LEU 381 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.57 2h3uA1 ARG 382 H -0.21 0.25 0.17 -0.55 8.46 8.12 2h3uA1 ARG 382 HA -0.10 0.08 0.37 -0.75 4.34 3.93 2h3uA1 ARG 382 HB2 -0.13 -0.01 0.09 -0.04 1.90 1.81 2h3uA1 ARG 382 HB3 -0.07 -0.08 -0.06 -0.04 1.80 1.55 2h3uA1 ARG 382 HG2 -0.05 -0.04 0.02 -0.04 1.67 1.56 2h3uA1 ARG 382 HG3 -0.06 0.03 0.02 -0.04 1.67 1.61 2h3uA1 ARG 382 HD2 -0.13 0.18 -0.01 -0.04 3.22 3.23 2h3uA1 ARG 382 HD3 -0.08 -0.03 0.08 -0.04 3.22 3.14 2h3uA1 PHE 383 H 0.09 0.20 0.12 -0.55 8.34 8.21 2h3uA1 PHE 383 HA 0.01 0.10 0.75 -0.75 4.62 4.73 2h3uA1 PHE 383 HB2 0.06 0.02 0.11 -0.04 3.15 3.30 2h3uA1 PHE 383 HB3 0.06 -0.05 -0.05 -0.04 3.06 2.98 2h3uA1 PHE 383 HD2 0.09 -0.03 0.02 -0.04 7.28 7.32 2h3uA1 PHE 383 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 2h3uA1 PHE 383 HZ -0.31 0.01 -0.14 -0.04 7.32 6.83 2h3uA1 ASN 384 H 0.12 0.12 0.06 -0.55 8.53 8.28 2h3uA1 ASN 384 HA 0.07 0.10 0.67 -0.75 4.76 4.85 2h3uA1 ASN 384 HB2 0.05 -0.06 0.20 -0.04 2.88 3.03 2h3uA1 ASN 384 HB3 0.04 0.07 0.03 -0.04 2.79 2.88 2h3uA1 ASN 384 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 2h3uA1 ASN 384 HD22 0.00 -0.13 0.05 -0.04 7.74 7.62 2h3uA1 ILE 385 H 0.07 0.20 0.25 -0.55 8.25 8.22 2h3uA1 ILE 385 HA 0.07 0.09 0.70 -0.75 4.18 4.28 2h3uA1 ILE 385 HB 0.04 0.02 0.12 -0.04 1.89 2.03 2h3uA1 ILE 385 HG12 0.09 0.17 0.08 -0.04 1.49 1.79 2h3uA1 ILE 385 HG13 0.06 -0.03 0.07 -0.04 1.21 1.26 2h3uA1 ILE 385 HG23 0.03 0.00 -0.05 -0.04 0.93 0.87 2h3uA1 ILE 385 HD13 0.06 0.01 -0.15 -0.04 0.88 0.76 2h3uA1 THR 386 H 0.04 0.07 0.26 -0.55 8.28 8.11 2h3uA1 THR 386 HA 0.02 0.32 0.91 -0.75 4.39 4.89 2h3uA1 THR 386 HB 0.02 0.07 0.18 -0.04 4.32 4.55 2h3uA1 THR 386 HG23 0.03 0.07 -0.14 -0.04 1.22 1.14 2h3uA1 PRO 387 HA 0.01 0.10 0.45 -0.51 4.44 4.49 2h3uA1 PRO 387 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 2h3uA1 PRO 387 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 2h3uA1 PRO 387 HG2 0.01 0.09 0.10 -0.04 2.03 2.18 2h3uA1 PRO 387 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2h3uA1 PRO 387 HD2 0.01 0.11 0.24 -0.04 3.68 4.00 2h3uA1 PRO 387 HD3 0.02 0.20 0.23 -0.04 3.65 4.06 2h3uA1 GLU 388 H 0.02 0.13 -0.19 -0.55 8.60 8.00 2h3uA1 GLU 388 HA 0.01 0.13 0.45 -0.75 4.29 4.13 2h3uA1 GLU 388 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2h3uA1 GLU 388 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 2h3uA1 GLU 388 HG2 0.02 0.01 -0.14 -0.04 2.34 2.20 2h3uA1 GLU 388 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 2h3uA1 ILE 389 H 0.03 0.03 -0.14 -0.55 8.25 7.62 2h3uA1 ILE 389 HA 0.04 0.12 0.44 -0.75 4.18 4.04 2h3uA1 ILE 389 HB 0.04 -0.19 0.25 -0.04 1.89 1.95 2h3uA1 ILE 389 HG12 0.06 0.09 0.03 -0.04 1.49 1.63 2h3uA1 ILE 389 HG13 0.04 -0.11 0.07 -0.04 1.21 1.18 2h3uA1 ILE 389 HG23 0.03 0.03 -0.07 -0.04 0.93 0.88 2h3uA1 ILE 389 HD13 0.07 0.01 0.13 -0.04 0.88 1.05 2h3uA1 LYS 390 H 0.02 0.65 -0.04 -0.55 8.42 8.50 2h3uA1 LYS 390 HA 0.00 0.01 0.33 -0.75 4.32 3.91 2h3uA1 LYS 390 HB2 0.01 0.00 0.05 -0.04 1.87 1.89 2h3uA1 LYS 390 HB3 0.01 0.10 0.11 -0.04 1.79 1.97 2h3uA1 LYS 390 HG2 0.01 0.01 -0.04 -0.04 1.46 1.39 2h3uA1 LYS 390 HG3 0.00 0.00 -0.22 -0.04 1.46 1.20 2h3uA1 LYS 390 HD2 -0.00 -0.06 0.07 -0.04 1.69 1.65 2h3uA1 LYS 390 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2h3uA1 LYS 390 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2h3uA1 LYS 390 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2h3uA1 ASN 391 H 0.01 0.40 -0.38 -0.55 8.53 8.02 2h3uA1 ASN 391 HA 0.00 0.01 0.43 -0.75 4.76 4.45 2h3uA1 ASN 391 HB2 0.01 0.07 0.15 -0.04 2.88 3.07 2h3uA1 ASN 391 HB3 0.01 0.15 0.16 -0.04 2.79 3.06 2h3uA1 ASN 391 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 2h3uA1 ASN 391 HD22 0.01 0.04 -0.06 -0.04 7.74 7.69 2h3uA1 ASP 392 H 0.02 0.47 -0.11 -0.55 8.40 8.23 2h3uA1 ASP 392 HA 0.02 0.00 0.43 -0.75 4.63 4.33 2h3uA1 ASP 392 HB2 0.05 0.13 0.22 -0.04 2.71 3.07 2h3uA1 ASP 392 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72 2h3uA1 ILE 393 H -0.00 0.60 -0.13 -0.55 8.25 8.17 2h3uA1 ILE 393 HA -0.06 0.03 0.35 -0.75 4.18 3.74 2h3uA1 ILE 393 HB -0.02 0.14 0.11 -0.04 1.89 2.07 2h3uA1 ILE 393 HG12 -0.06 0.00 -0.09 -0.04 1.49 1.31 2h3uA1 ILE 393 HG13 -0.01 0.20 -0.03 -0.04 1.21 1.33 2h3uA1 ILE 393 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.63 2h3uA1 ILE 393 HD13 -0.02 -0.04 -0.18 -0.04 0.88 0.60 2h3uA1 GLU 394 H -0.02 0.56 -0.15 -0.55 8.60 8.45 2h3uA1 GLU 394 HA -0.03 -0.00 0.44 -0.75 4.29 3.94 2h3uA1 GLU 394 HB2 -0.01 0.14 0.19 -0.04 2.09 2.37 2h3uA1 GLU 394 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 2h3uA1 GLU 394 HG2 -0.01 0.21 0.09 -0.04 2.34 2.58 2h3uA1 GLU 394 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.25 2h3uA1 LYS 395 H -0.01 0.60 -0.13 -0.55 8.42 8.32 2h3uA1 LYS 395 HA -0.02 -0.01 0.43 -0.75 4.32 3.97 2h3uA1 LYS 395 HB2 -0.00 0.13 0.13 -0.04 1.87 2.09 2h3uA1 LYS 395 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 2h3uA1 LYS 395 HG2 -0.00 0.46 0.14 -0.04 1.46 2.02 2h3uA1 LYS 395 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.32 2h3uA1 LYS 395 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2h3uA1 LYS 395 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2h3uA1 LYS 395 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2h3uA1 LYS 395 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2h3uA1 ALA 396 H -0.04 0.52 -0.30 -0.55 8.40 8.04 2h3uA1 ALA 396 HA -0.06 -0.03 0.43 -0.75 4.34 3.92 2h3uA1 ALA 396 HB3 -0.11 0.08 -0.00 -0.04 1.41 1.34 2h3uA1 LYS 397 H -0.05 0.52 -0.14 -0.55 8.42 8.19 2h3uA1 LYS 397 HA -0.06 -0.02 0.37 -0.75 4.32 3.86 2h3uA1 LYS 397 HB2 -0.04 0.16 0.18 -0.04 1.87 2.13 2h3uA1 LYS 397 HB3 -0.04 -0.10 0.00 -0.04 1.79 1.61 2h3uA1 LYS 397 HG2 -0.07 -0.08 0.02 -0.04 1.46 1.29 2h3uA1 LYS 397 HG3 -0.06 0.31 0.04 -0.04 1.46 1.70 2h3uA1 LYS 397 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2h3uA1 LYS 397 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.52 2h3uA1 LYS 397 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 2h3uA1 LYS 397 HE3 -0.06 -0.02 -0.11 -0.04 2.99 2.76 2h3uA1 GLN 398 H -0.03 0.54 -0.13 -0.55 8.47 8.30 2h3uA1 GLN 398 HA -0.02 -0.02 0.41 -0.75 4.36 3.98 2h3uA1 GLN 398 HB2 -0.02 0.14 0.17 -0.04 2.15 2.40 2h3uA1 GLN 398 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.93 2h3uA1 GLN 398 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 2h3uA1 GLN 398 HG3 -0.02 0.01 0.08 -0.04 2.39 2.42 2h3uA1 GLN 398 HE21 -0.01 -0.06 -0.13 -0.04 6.97 6.73 2h3uA1 GLN 398 HE22 -0.02 0.03 -0.07 -0.04 7.69 7.60 2h3uA1 ASN 399 H -0.03 0.55 -0.15 -0.55 8.53 8.35 2h3uA1 ASN 399 HA -0.03 -0.00 0.43 -0.75 4.76 4.41 2h3uA1 ASN 399 HB2 -0.03 0.01 0.16 -0.04 2.88 2.98 2h3uA1 ASN 399 HB3 -0.05 0.13 0.19 -0.04 2.79 3.02 2h3uA1 ASN 399 HD21 0.01 0.02 0.04 -0.04 7.03 7.05 2h3uA1 ASN 399 HD22 -0.02 -0.01 0.08 -0.04 7.74 7.75 2h3uA1 LEU 400 H -0.06 0.63 -0.11 -0.55 8.37 8.28 2h3uA1 LEU 400 HA -0.08 0.04 0.39 -0.75 4.35 3.94 2h3uA1 LEU 400 HB2 -0.09 0.12 0.09 -0.04 1.64 1.71 2h3uA1 LEU 400 HB3 -0.06 0.04 0.10 -0.04 1.64 1.67 2h3uA1 LEU 400 HG -0.09 -0.12 -0.15 -0.04 1.64 1.25 2h3uA1 LEU 400 HD13 -0.16 0.01 0.03 -0.04 0.93 0.77 2h3uA1 LEU 400 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 2h3uA1 SER 401 H -0.04 0.52 -0.24 -0.55 8.46 8.16 2h3uA1 SER 401 HA -0.03 -0.04 0.44 -0.75 4.49 4.10 2h3uA1 SER 401 HB2 -0.02 0.18 0.17 -0.04 3.95 4.24 2h3uA1 SER 401 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.86 2h3uA1 ILE 402 H -0.03 0.49 -0.12 -0.55 8.25 8.05 2h3uA1 ILE 402 HA -0.01 -0.01 0.42 -0.75 4.18 3.82 2h3uA1 ILE 402 HB -0.01 0.19 0.20 -0.04 1.89 2.22 2h3uA1 ILE 402 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 2h3uA1 ILE 402 HG13 -0.02 0.21 0.14 -0.04 1.21 1.50 2h3uA1 ILE 402 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2h3uA1 ILE 402 HD13 -0.02 -0.03 -0.00 -0.04 0.88 0.79 2h3uA1 MET 403 H -0.03 0.46 -0.12 -0.55 8.47 8.23 2h3uA1 MET 403 HA 0.06 0.01 0.35 -0.75 4.52 4.19 2h3uA1 MET 403 HB2 -0.09 0.07 0.17 -0.04 2.15 2.26 2h3uA1 MET 403 HB3 -0.09 -0.01 -0.05 -0.04 2.03 1.83 2h3uA1 MET 403 HG2 0.24 -0.01 0.01 -0.04 2.63 2.82 2h3uA1 MET 403 HG3 0.04 0.05 0.04 -0.04 2.56 2.65 2h3uA1 MET 403 HE3 -0.17 -0.02 -0.04 -0.04 2.10 1.84 2h3uA1 ILE 404 H -0.13 0.71 -0.05 -0.55 8.25 8.23 2h3uA1 ILE 404 HA -0.31 -0.01 0.38 -0.75 4.18 3.49 2h3uA1 ILE 404 HB -0.14 0.05 0.17 -0.04 1.89 1.93 2h3uA1 ILE 404 HG12 -1.10 -0.08 -0.06 -0.04 1.49 0.21 2h3uA1 ILE 404 HG13 -0.31 0.19 0.06 -0.04 1.21 1.10 2h3uA1 ILE 404 HG23 -0.21 -0.00 -0.14 -0.04 0.93 0.53 2h3uA1 ILE 404 HD13 -0.12 -0.02 -0.30 -0.04 0.88 0.40 2h3uA1 GLN 405 H -0.05 0.65 -0.04 -0.55 8.47 8.48 2h3uA1 GLN 405 HA -0.03 -0.01 0.38 -0.75 4.36 3.95 2h3uA1 GLN 405 HB2 -0.01 0.11 0.14 -0.04 2.15 2.34 2h3uA1 GLN 405 HB3 -0.00 -0.07 0.05 -0.04 2.02 1.96 2h3uA1 GLN 405 HG2 -0.00 -0.06 0.07 -0.04 2.40 2.36 2h3uA1 GLN 405 HG3 -0.01 0.14 0.13 -0.04 2.39 2.60 2h3uA1 GLN 405 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.85 2h3uA1 GLN 405 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61 2h3uA1 ASP 406 H 0.01 0.42 -0.48 -0.55 8.40 7.79 2h3uA1 ASP 406 HA 0.05 0.01 0.67 -0.75 4.63 4.60 2h3uA1 ASP 406 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 2h3uA1 ASP 406 HB3 0.10 0.16 0.12 -0.04 2.70 3.04 2h3uA1 LEU 407 H 0.01 0.54 -0.17 -0.55 8.37 8.19 2h3uA1 LEU 407 HA 0.03 0.12 0.83 -0.75 4.35 4.57 2h3uA1 LEU 407 HB2 0.01 0.06 0.09 -0.04 1.64 1.76 2h3uA1 LEU 407 HB3 -0.02 0.05 0.18 -0.04 1.64 1.80 2h3uA1 LEU 407 HG -0.04 -0.09 -0.30 -0.04 1.64 1.16 2h3uA1 LEU 407 HD13 -0.11 0.03 0.03 -0.04 0.93 0.84 2h3uA1 LEU 407 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 2h3uA1 ASP 408 H -0.10 0.76 0.42 -0.55 8.40 8.93 2h3uA1 ASP 408 HA -0.04 0.14 0.91 -0.75 4.63 4.89 2h3uA1 ASP 408 HB2 -0.02 0.07 -0.11 -0.04 2.71 2.61 2h3uA1 ASP 408 HB3 -0.07 0.01 0.01 -0.04 2.70 2.61 2h3uA1 ILE 409 H -0.07 0.23 0.15 -0.55 8.25 8.01 2h3uA1 ILE 409 HA -0.08 0.38 1.29 -0.75 4.18 5.01 2h3uA1 ILE 409 HB -0.13 -0.00 0.07 -0.04 1.89 1.78 2h3uA1 ILE 409 HG12 -0.11 0.06 -0.10 -0.04 1.49 1.30 2h3uA1 ILE 409 HG13 -0.08 -0.04 -0.30 -0.04 1.21 0.75 2h3uA1 ILE 409 HG23 -0.20 -0.03 -0.21 -0.04 0.93 0.45 2h3uA1 ILE 409 HD13 -0.17 -0.00 -0.17 -0.04 0.88 0.50 2h3uA1 MET 410 H -0.05 0.74 0.32 -0.55 8.47 8.93 2h3uA1 MET 410 HA -0.04 0.09 0.79 -0.75 4.52 4.61 2h3uA1 MET 410 HB2 -0.04 -0.08 -0.23 -0.04 2.15 1.76 2h3uA1 MET 410 HB3 -0.03 0.06 -0.08 -0.04 2.03 1.94 2h3uA1 MET 410 HG2 -0.10 -0.06 -0.12 -0.04 2.63 2.32 2h3uA1 MET 410 HG3 -0.01 0.01 -0.41 -0.04 2.56 2.11 2h3uA1 MET 410 HE3 -0.03 -0.02 0.04 -0.04 2.10 2.05 2h3uA1 MET 411 H -0.02 0.12 0.09 -0.55 8.47 8.11 2h3uA1 MET 411 HA 0.03 0.22 0.86 -0.75 4.52 4.88 2h3uA1 MET 411 HB2 -0.01 -0.11 0.01 -0.04 2.15 2.00 2h3uA1 MET 411 HB3 0.02 0.10 -0.02 -0.04 2.03 2.09 2h3uA1 MET 411 HG2 -0.13 -0.10 -0.17 -0.04 2.63 2.18 2h3uA1 MET 411 HG3 -0.14 0.07 -0.27 -0.04 2.56 2.18 2h3uA1 MET 411 HE3 -0.01 0.02 -0.14 -0.04 2.10 1.93 2h3uA1 LEU 412 H 0.16 0.62 0.18 -0.55 8.37 8.78 2h3uA1 LEU 412 HA 0.13 0.14 0.95 -0.75 4.35 4.81 2h3uA1 LEU 412 HB2 0.11 0.03 -0.16 -0.04 1.64 1.57 2h3uA1 LEU 412 HB3 0.16 0.00 0.01 -0.04 1.64 1.77 2h3uA1 LEU 412 HG 0.36 -0.05 -0.43 -0.04 1.64 1.48 2h3uA1 LEU 412 HD13 0.21 -0.01 -0.10 -0.04 0.93 0.99 2h3uA1 LEU 412 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 2h3uA1 THR 413 H 0.13 0.20 0.10 -0.55 8.28 8.17 2h3uA1 THR 413 HA 0.20 0.17 0.89 -0.75 4.39 4.90 2h3uA1 THR 413 HB 0.06 -0.03 0.18 -0.04 4.32 4.50 2h3uA1 THR 413 HG23 0.05 -0.00 -0.20 -0.04 1.22 1.03 2h3uA1 PHE 414 H 0.39 0.75 0.28 -0.55 8.34 9.21 2h3uA1 PHE 414 HA 0.11 0.03 0.64 -0.75 4.62 4.65 2h3uA1 PHE 414 HB2 0.38 0.07 0.15 -0.04 3.15 3.70 2h3uA1 PHE 414 HB3 0.10 -0.10 0.37 -0.04 3.06 3.38 2h3uA1 PHE 414 HD2 -0.09 0.14 0.02 -0.04 7.28 7.30 2h3uA1 PHE 414 HE2 -1.16 0.06 0.01 -0.04 7.38 6.25 2h3uA1 PHE 414 HZ -0.30 0.01 -0.10 -0.04 7.32 6.89 2h3uA1 HIS 415 H -0.22 0.23 0.22 -0.55 8.41 8.10 2h3uA1 HIS 415 HA -0.03 0.14 0.62 -0.75 4.63 4.60 2h3uA1 HIS 415 HB2 -0.16 0.02 0.06 -0.04 3.26 3.15 2h3uA1 HIS 415 HB3 -0.18 0.01 0.03 -0.04 3.20 3.02 2h3uA1 HIS 415 HD2 -0.20 0.02 -0.14 -0.04 6.97 6.61 2h3uA1 HIS 415 HE1 -0.45 -0.00 0.04 -0.04 7.75 7.30 2h3uA1 HIS 416 H -1.45 -0.01 -0.02 -0.55 8.41 6.38 2h3uA1 HIS 416 HA -0.43 0.04 0.37 -0.75 4.63 3.86 2h3uA1 HIS 416 HB2 -1.07 -0.00 0.02 -0.04 3.26 2.17 2h3uA1 HIS 416 HB3 -0.22 0.03 0.02 -0.04 3.20 2.99 2h3uA1 HIS 416 HD2 -1.88 -0.01 0.07 -0.04 6.97 5.11 2h3uA1 HIS 416 HE1 -0.10 0.01 0.01 -0.04 7.75 7.63 2h3uA1 PHE 417 H -0.15 0.18 -0.21 -0.55 8.34 7.60 2h3uA1 PHE 417 HA 0.11 0.21 0.31 -0.75 4.62 4.48 2h3uA1 PHE 417 HB2 0.14 -0.19 0.15 -0.04 3.15 3.21 2h3uA1 PHE 417 HB3 0.07 0.22 0.02 -0.04 3.06 3.33 2h3uA1 PHE 417 HD2 0.10 0.14 -0.28 -0.04 7.28 7.20 2h3uA1 PHE 417 HE2 0.08 -0.01 -0.16 -0.04 7.38 7.25 2h3uA1 PHE 417 HZ 0.34 0.11 -0.16 -0.04 7.32 7.57 2h3uA1 GLY 418 H 0.38 0.06 0.00 -0.55 8.43 8.33 2h3uA1 GLY 418 HA2 0.18 0.15 0.45 -0.51 4.01 4.27 2h3uA1 GLY 418 HA3 0.13 0.07 -0.06 -0.51 4.01 3.64 2h3uA1 LYS 419 H 0.06 0.65 0.23 -0.55 8.42 8.81 2h3uA1 LYS 419 HA 0.05 0.01 0.42 -0.75 4.32 4.05 2h3uA1 LYS 419 HB2 0.03 0.01 0.04 -0.04 1.87 1.90 2h3uA1 LYS 419 HB3 0.02 -0.03 0.08 -0.04 1.79 1.81 2h3uA1 LYS 419 HG2 0.05 -0.11 0.00 -0.04 1.46 1.36 2h3uA1 LYS 419 HG3 0.03 0.18 -0.12 -0.04 1.46 1.50 2h3uA1 LYS 419 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2h3uA1 LYS 419 HD3 0.02 0.06 -0.02 -0.04 1.68 1.70 2h3uA1 LYS 419 HE2 0.00 0.02 -0.33 -0.04 2.99 2.65 2h3uA1 LYS 419 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.81 2h3uA1 ASP 420 H 0.10 0.43 -0.20 -0.55 8.40 8.18 2h3uA1 ASP 420 HA 0.01 0.02 0.35 -0.75 4.63 4.26 2h3uA1 ASP 420 HB2 0.06 0.01 0.01 -0.04 2.71 2.74 2h3uA1 ASP 420 HB3 0.06 0.00 0.09 -0.04 2.70 2.81 2h3uA1 PHE 421 H 0.14 0.17 -0.14 -0.55 8.34 7.95 2h3uA1 PHE 421 HA -0.18 0.07 0.41 -0.75 4.62 4.17 2h3uA1 PHE 421 HB2 -0.47 -0.01 0.06 -0.04 3.15 2.68 2h3uA1 PHE 421 HB3 -0.75 0.08 0.07 -0.04 3.06 2.42 2h3uA1 PHE 421 HD2 -0.65 -0.00 -0.08 -0.04 7.28 6.51 2h3uA1 PHE 421 HE2 -0.08 0.02 -0.13 -0.04 7.38 7.15 2h3uA1 PHE 421 HZ -0.04 0.04 -0.04 -0.04 7.32 7.25 2h3uA1 PRO 422 HA -0.67 0.04 0.31 -0.51 4.44 3.61 2h3uA1 PRO 422 HB2 -0.15 0.06 -0.01 -0.04 2.28 2.13 2h3uA1 PRO 422 HB3 -0.23 -0.02 -0.21 -0.04 2.02 1.51 2h3uA1 PRO 422 HG2 -0.16 -0.01 -0.00 -0.04 2.03 1.81 2h3uA1 PRO 422 HG3 -1.18 0.02 -0.03 -0.04 2.03 0.79 2h3uA1 PRO 422 HD2 -0.04 0.16 -0.10 -0.04 3.68 3.66 2h3uA1 PRO 422 HD3 -0.09 0.05 0.08 -0.04 3.65 3.65 2h3uA1 LYS 423 H -0.15 0.55 -0.24 -0.55 8.42 8.04 2h3uA1 LYS 423 HA -0.09 0.04 0.46 -0.75 4.32 3.97 2h3uA1 LYS 423 HB2 -0.06 0.13 0.12 -0.04 1.87 2.02 2h3uA1 LYS 423 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.65 2h3uA1 LYS 423 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 2h3uA1 LYS 423 HG3 -0.03 0.10 0.09 -0.04 1.46 1.58 2h3uA1 LYS 423 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 2h3uA1 LYS 423 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 2h3uA1 LYS 423 HE2 0.00 -0.06 -0.20 -0.04 2.99 2.69 2h3uA1 LYS 423 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.88 2h3uA1 SER 424 H -0.20 0.50 -0.10 -0.55 8.46 8.12 2h3uA1 SER 424 HA -0.09 -0.01 0.44 -0.75 4.49 4.07 2h3uA1 SER 424 HB2 -0.08 -0.08 0.12 -0.04 3.95 3.87 2h3uA1 SER 424 HB3 -0.08 0.01 0.17 -0.04 3.93 3.99 2h3uA1 GLU 425 H -0.39 0.35 -0.48 -0.55 8.60 7.53 2h3uA1 GLU 425 HA -0.18 0.09 0.63 -0.75 4.29 4.07 2h3uA1 GLU 425 HB2 -0.46 0.06 0.06 -0.04 2.09 1.71 2h3uA1 GLU 425 HB3 -0.20 -0.06 0.07 -0.04 1.99 1.76 2h3uA1 GLU 425 HG2 -1.12 0.07 -0.11 -0.04 2.34 1.14 2h3uA1 GLU 425 HG3 -0.74 -0.07 -0.09 -0.04 2.34 1.40 2h3uA1 LYS 426 H -0.13 0.51 -0.46 -0.55 8.42 7.78 2h3uA1 LYS 426 HA -0.06 0.02 0.31 -0.75 4.32 3.84 2h3uA1 LYS 426 HB2 -0.04 0.24 0.17 -0.04 1.87 2.20 2h3uA1 LYS 426 HB3 -0.03 -0.11 0.22 -0.04 1.79 1.83 2h3uA1 LYS 426 HG2 -0.05 0.07 -0.28 -0.04 1.46 1.16 2h3uA1 LYS 426 HG3 -0.03 -0.08 -0.04 -0.04 1.46 1.28 2h3uA1 LYS 426 HD2 -0.03 -0.08 0.03 -0.04 1.69 1.57 2h3uA1 LYS 426 HD3 -0.05 0.16 0.06 -0.04 1.68 1.82 2h3uA1 LYS 426 HE2 -0.04 0.07 0.00 -0.04 2.99 2.99 2h3uA1 LYS 426 HE3 -0.02 -0.07 0.00 -0.04 2.99 2.86 2h3uA1 LEU 427 H -0.11 0.65 -0.03 -0.55 8.37 8.33 2h3uA1 LEU 427 HA -0.00 0.13 0.83 -0.75 4.35 4.55 2h3uA1 LEU 427 HB2 -0.05 0.00 -0.08 -0.04 1.64 1.47 2h3uA1 LEU 427 HB3 0.08 -0.09 -0.09 -0.04 1.64 1.50 2h3uA1 LEU 427 HG -0.05 0.26 -0.46 -0.04 1.64 1.35 2h3uA1 LEU 427 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 2h3uA1 LEU 427 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 2h3uA1 SER 428 H 0.04 0.14 0.04 -0.55 8.46 8.13 2h3uA1 SER 428 HA 0.03 0.18 0.44 -0.75 4.49 4.39 2h3uA1 SER 428 HB2 0.06 0.13 0.09 -0.04 3.95 4.19 2h3uA1 SER 428 HB3 0.08 0.01 0.14 -0.04 3.93 4.12 2h3uA1 PRO 429 HA 0.07 0.11 0.40 -0.51 4.44 4.51 2h3uA1 PRO 429 HB2 0.07 -0.01 0.10 -0.04 2.28 2.40 2h3uA1 PRO 429 HB3 0.06 0.05 0.07 -0.04 2.02 2.15 2h3uA1 PRO 429 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 2h3uA1 PRO 429 HG3 -0.01 0.14 0.14 -0.04 2.03 2.26 2h3uA1 PRO 429 HD2 0.04 0.05 0.23 -0.04 3.68 3.96 2h3uA1 PRO 429 HD3 0.00 0.35 0.27 -0.04 3.65 4.24 2h3uA1 ASP 430 H 0.10 0.19 -0.08 -0.55 8.40 8.06 2h3uA1 ASP 430 HA 0.20 0.10 0.34 -0.75 4.63 4.51 2h3uA1 ASP 430 HB2 0.13 0.05 0.10 -0.04 2.71 2.94 2h3uA1 ASP 430 HB3 0.14 -0.01 0.02 -0.04 2.70 2.80 2h3uA1 ALA 431 H 0.10 0.08 -0.33 -0.55 8.40 7.71 2h3uA1 ALA 431 HA -0.44 0.06 0.39 -0.75 4.34 3.59 2h3uA1 ALA 431 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 2h3uA1 PHE 432 H 0.18 0.53 -0.28 -0.55 8.34 8.22 2h3uA1 PHE 432 HA -0.04 0.02 0.36 -0.75 4.62 4.20 2h3uA1 PHE 432 HB2 0.00 0.05 -0.03 -0.04 3.15 3.14 2h3uA1 PHE 432 HB3 0.05 0.12 0.12 -0.04 3.06 3.31 2h3uA1 PHE 432 HD2 0.07 0.01 -0.22 -0.04 7.28 7.10 2h3uA1 PHE 432 HE2 0.31 0.03 -0.12 -0.04 7.38 7.55 2h3uA1 PHE 432 HZ 0.27 0.01 -0.16 -0.04 7.32 7.40 2h3uA1 ILE 433 H 0.17 0.59 -0.16 -0.55 8.25 8.30 2h3uA1 ILE 433 HA 0.06 0.03 0.38 -0.75 4.18 3.89 2h3uA1 ILE 433 HB -0.02 0.10 0.11 -0.04 1.89 2.04 2h3uA1 ILE 433 HG12 0.09 -0.03 -0.06 -0.04 1.49 1.45 2h3uA1 ILE 433 HG13 0.19 0.18 0.01 -0.04 1.21 1.56 2h3uA1 ILE 433 HG23 -0.46 -0.01 -0.17 -0.04 0.93 0.25 2h3uA1 ILE 433 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.67 2h3uA1 GLN 434 H -0.10 0.59 -0.10 -0.55 8.47 8.32 2h3uA1 GLN 434 HA -0.05 0.03 0.39 -0.75 4.36 3.97 2h3uA1 GLN 434 HB2 -0.62 0.04 0.12 -0.04 2.15 1.65 2h3uA1 GLN 434 HB3 -0.23 -0.04 -0.05 -0.04 2.02 1.66 2h3uA1 GLN 434 HG2 0.07 0.09 0.00 -0.04 2.40 2.51 2h3uA1 GLN 434 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.20 2h3uA1 GLN 434 HE21 0.28 0.02 -0.11 -0.04 6.97 7.12 2h3uA1 GLN 434 HE22 0.42 -0.01 -0.11 -0.04 7.69 7.95 2h3uA1 VAL 435 H -0.19 0.68 -0.19 -0.55 8.24 8.00 2h3uA1 VAL 435 HA -0.04 0.01 0.43 -0.75 4.13 3.78 2h3uA1 VAL 435 HB -0.25 0.14 0.11 -0.04 2.12 2.08 2h3uA1 VAL 435 HG13 -0.21 -0.01 -0.10 -0.04 0.97 0.61 2h3uA1 VAL 435 HG23 -0.13 -0.01 -0.10 -0.04 0.95 0.68 2h3uA1 ALA 436 H -0.17 0.49 -0.30 -0.55 8.40 7.87 2h3uA1 ALA 436 HA -0.04 0.01 0.32 -0.75 4.34 3.87 2h3uA1 ALA 436 HB3 -0.14 0.05 0.05 -0.04 1.41 1.33 2h3uA1 LEU 437 H -0.07 0.56 -0.20 -0.55 8.37 8.12 2h3uA1 LEU 437 HA -0.04 -0.02 0.37 -0.75 4.35 3.91 2h3uA1 LEU 437 HB2 -0.07 0.02 0.07 -0.04 1.64 1.62 2h3uA1 LEU 437 HB3 -0.01 0.14 0.10 -0.04 1.64 1.83 2h3uA1 LEU 437 HG 0.02 -0.02 -0.22 -0.04 1.64 1.38 2h3uA1 LEU 437 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.81 2h3uA1 LEU 437 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.82 2h3uA1 GLN 438 H 0.03 0.47 -0.25 -0.55 8.47 8.17 2h3uA1 GLN 438 HA 0.11 -0.00 0.41 -0.75 4.36 4.12 2h3uA1 GLN 438 HB2 0.09 0.15 0.14 -0.04 2.15 2.49 2h3uA1 GLN 438 HB3 0.10 -0.08 -0.02 -0.04 2.02 1.97 2h3uA1 GLN 438 HG2 0.03 0.19 0.00 -0.04 2.40 2.59 2h3uA1 GLN 438 HG3 0.06 0.06 -0.00 -0.04 2.39 2.47 2h3uA1 GLN 438 HE21 -0.00 0.01 -0.13 -0.04 6.97 6.80 2h3uA1 GLN 438 HE22 0.03 0.04 -0.15 -0.04 7.69 7.57 2h3uA1 LEU 439 H 0.09 0.52 -0.21 -0.55 8.37 8.22 2h3uA1 LEU 439 HA 0.06 -0.01 0.45 -0.75 4.35 4.10 2h3uA1 LEU 439 HB2 0.15 -0.00 0.08 -0.04 1.64 1.83 2h3uA1 LEU 439 HB3 0.08 0.17 0.20 -0.04 1.64 2.05 2h3uA1 LEU 439 HG 0.04 -0.01 -0.19 -0.04 1.64 1.44 2h3uA1 LEU 439 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.70 2h3uA1 LEU 439 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 2h3uA1 ALA 440 H 0.07 0.58 -0.07 -0.55 8.40 8.44 2h3uA1 ALA 440 HA 0.15 0.02 0.31 -0.75 4.34 4.07 2h3uA1 ALA 440 HB3 0.05 0.02 -0.11 -0.04 1.41 1.34 2h3uA1 TYR 441 H 0.20 0.55 -0.21 -0.55 8.29 8.28 2h3uA1 TYR 441 HA 0.05 0.01 0.42 -0.75 4.56 4.28 2h3uA1 TYR 441 HB2 0.04 0.05 0.10 -0.04 3.06 3.21 2h3uA1 TYR 441 HB3 0.11 0.06 0.12 -0.04 2.98 3.22 2h3uA1 TYR 441 HD2 0.09 0.06 -0.09 -0.04 7.15 7.17 2h3uA1 TYR 441 HE2 0.01 0.08 -0.15 -0.04 6.85 6.74 2h3uA1 TYR 442 H 0.33 0.54 -0.15 -0.55 8.29 8.46 2h3uA1 TYR 442 HA 0.12 0.02 0.37 -0.75 4.56 4.32 2h3uA1 TYR 442 HB2 0.11 0.04 0.03 -0.04 3.06 3.20 2h3uA1 TYR 442 HB3 0.04 0.13 0.09 -0.04 2.98 3.19 2h3uA1 TYR 442 HD2 0.04 0.01 -0.34 -0.04 7.15 6.82 2h3uA1 TYR 442 HE2 0.01 0.01 -0.17 -0.04 6.85 6.66 2h3uA1 ARG 443 H 0.13 0.59 -0.20 -0.55 8.46 8.42 2h3uA1 ARG 443 HA 0.02 0.01 0.36 -0.75 4.34 3.97 2h3uA1 ARG 443 HB2 0.20 0.12 0.11 -0.04 1.90 2.29 2h3uA1 ARG 443 HB3 0.24 -0.07 0.02 -0.04 1.80 1.94 2h3uA1 ARG 443 HG2 0.10 -0.04 0.01 -0.04 1.67 1.70 2h3uA1 ARG 443 HG3 0.13 0.19 0.03 -0.04 1.67 1.98 2h3uA1 ARG 443 HD2 0.10 -0.03 -0.17 -0.04 3.22 3.08 2h3uA1 ARG 443 HD3 0.10 -0.04 -0.05 -0.04 3.22 3.19 2h3uA1 ILE 444 H -0.27 0.29 -0.49 -0.55 8.25 7.23 2h3uA1 ILE 444 HA -0.51 0.08 0.72 -0.75 4.18 3.71 2h3uA1 ILE 444 HB -0.77 0.10 0.20 -0.04 1.89 1.38 2h3uA1 ILE 444 HG12 -1.67 -0.07 -0.04 -0.04 1.49 -0.33 2h3uA1 ILE 444 HG13 -0.90 0.20 0.02 -0.04 1.21 0.49 2h3uA1 ILE 444 HG23 -1.20 -0.03 -0.12 -0.04 0.93 -0.46 2h3uA1 ILE 444 HD13 -0.57 -0.04 -0.09 -0.04 0.88 0.14 2h3uA1 TYR 445 H -0.36 0.64 0.20 -0.55 8.29 8.21 2h3uA1 TYR 445 HA -0.21 0.18 0.89 -0.75 4.56 4.67 2h3uA1 TYR 445 HB2 -0.40 0.10 0.07 -0.04 3.06 2.79 2h3uA1 TYR 445 HB3 -0.16 -0.06 0.12 -0.04 2.98 2.84 2h3uA1 TYR 445 HD2 -0.86 0.06 0.06 -0.04 7.15 6.37 2h3uA1 TYR 445 HE2 -0.22 0.00 0.03 -0.04 6.85 6.63 2h3uA1 GLY 446 H -0.36 0.70 0.01 -0.55 8.43 8.23 2h3uA1 GLY 446 HA2 -0.85 0.05 0.32 -0.51 4.01 3.03 2h3uA1 GLY 446 HA3 -0.28 -0.01 0.39 -0.51 4.01 3.60 2h3uA1 GLN 447 H -0.10 0.22 -0.24 -0.55 8.47 7.81 2h3uA1 GLN 447 HA 0.31 0.02 0.45 -0.75 4.36 4.39 2h3uA1 GLN 447 HB2 0.14 -0.05 0.12 -0.04 2.15 2.31 2h3uA1 GLN 447 HB3 0.06 0.10 -0.23 -0.04 2.02 1.91 2h3uA1 GLN 447 HG2 0.12 -0.00 -0.19 -0.04 2.40 2.29 2h3uA1 GLN 447 HG3 0.19 0.22 -0.33 -0.04 2.39 2.43 2h3uA1 GLN 447 HE21 0.06 -0.11 -0.01 -0.04 6.97 6.86 2h3uA1 GLN 447 HE22 0.10 0.18 -0.00 -0.04 7.69 7.92 2h3uA1 ALA 448 H 0.25 0.14 0.13 -0.55 8.40 8.38 2h3uA1 ALA 448 HA 0.30 0.09 0.60 -0.75 4.34 4.57 2h3uA1 ALA 448 HB3 0.13 0.05 0.05 -0.04 1.41 1.60 2h3uA1 CYS 449 H -0.05 0.18 0.14 -0.55 8.50 8.22 2h3uA1 CYS 449 HA 0.03 0.19 0.72 -0.75 4.58 4.77 2h3uA1 CYS 449 HB2 -0.07 -0.01 0.13 -0.04 2.97 2.98 2h3uA1 CYS 449 HB3 -0.07 0.09 -0.19 -0.04 2.97 2.76 2h3uA1 ALA 450 H 0.03 0.21 0.17 -0.55 8.40 8.25 2h3uA1 ALA 450 HA 0.11 0.01 0.45 -0.75 4.34 4.16 2h3uA1 ALA 450 HB3 -0.06 0.09 0.06 -0.04 1.41 1.45 2h3uA1 THR 451 H 0.21 0.13 0.30 -0.55 8.28 8.38 2h3uA1 THR 451 HA 0.21 0.31 1.08 -0.75 4.39 5.24 2h3uA1 THR 451 HB 0.07 -0.29 0.14 -0.04 4.32 4.19 2h3uA1 THR 451 HG23 0.06 0.01 -0.15 -0.04 1.22 1.09 2h3uA1 TYR 452 H 0.10 0.72 0.37 -0.55 8.29 8.93 2h3uA1 TYR 452 HA -0.36 0.16 0.97 -0.75 4.56 4.58 2h3uA1 TYR 452 HB2 -2.09 0.03 0.02 -0.04 3.06 0.98 2h3uA1 TYR 452 HB3 -0.46 -0.00 0.32 -0.04 2.98 2.79 2h3uA1 TYR 452 HD2 -0.74 0.00 -0.21 -0.04 7.15 6.16 2h3uA1 TYR 452 HE2 -0.12 -0.03 -0.09 -0.04 6.85 6.57 2h3uA1 GLU 453 H -0.53 0.38 0.35 -0.55 8.60 8.26 2h3uA1 GLU 453 HA 0.08 0.34 0.85 -0.75 4.29 4.81 2h3uA1 GLU 453 HB2 0.05 -0.03 -0.12 -0.04 2.09 1.94 2h3uA1 GLU 453 HB3 -0.10 -0.08 0.06 -0.04 1.99 1.83 2h3uA1 GLU 453 HG2 0.02 0.18 -0.10 -0.04 2.34 2.39 2h3uA1 GLU 453 HG3 0.13 -0.04 -0.10 -0.04 2.34 2.29 2h3uA1 SER 454 H 0.08 0.43 0.36 -0.55 8.46 8.77 2h3uA1 SER 454 HA -0.11 0.08 0.56 -0.75 4.49 4.26 2h3uA1 SER 454 HB2 0.04 -0.10 0.25 -0.04 3.95 4.09 2h3uA1 SER 454 HB3 0.05 0.01 0.05 -0.04 3.93 3.99 2h3uA1 ALA 455 H -0.14 0.42 0.41 -0.55 8.40 8.54 2h3uA1 ALA 455 HA -0.06 0.13 0.89 -0.75 4.34 4.55 2h3uA1 ALA 455 HB3 -0.11 -0.01 -0.11 -0.04 1.41 1.14 2h3uA1 SER 456 H -0.02 0.16 0.16 -0.55 8.46 8.21 2h3uA1 SER 456 HA -0.03 0.26 0.80 -0.75 4.49 4.77 2h3uA1 SER 456 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 2h3uA1 SER 456 HB3 -0.01 0.01 0.20 -0.04 3.93 4.09 2h3uA1 LEU 457 H -0.03 0.67 0.07 -0.55 8.37 8.54 2h3uA1 LEU 457 HA 0.06 0.30 0.87 -0.75 4.35 4.82 2h3uA1 LEU 457 HB2 -0.04 -0.06 -0.27 -0.04 1.64 1.23 2h3uA1 LEU 457 HB3 0.13 -0.02 0.10 -0.04 1.64 1.81 2h3uA1 LEU 457 HG 0.04 0.09 -0.25 -0.04 1.64 1.47 2h3uA1 LEU 457 HD13 -0.10 -0.05 -0.32 -0.04 0.93 0.42 2h3uA1 LEU 457 HD23 0.26 0.01 -0.02 -0.04 0.89 1.10 2h3uA1 ARG 458 H -0.01 0.09 -0.30 -0.55 8.46 7.69 2h3uA1 ARG 458 HA 0.01 0.21 0.48 -0.75 4.34 4.29 2h3uA1 ARG 458 HB2 -0.01 -0.02 0.02 -0.04 1.90 1.85 2h3uA1 ARG 458 HB3 0.01 -0.03 0.18 -0.04 1.80 1.92 2h3uA1 ARG 458 HG2 0.01 0.14 0.08 -0.04 1.67 1.86 2h3uA1 ARG 458 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.62 2h3uA1 ARG 458 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.14 2h3uA1 ARG 458 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.12 2h3uA1 MET 459 H -0.15 0.12 -0.48 -0.55 8.47 7.42 2h3uA1 MET 459 HA -0.15 0.29 0.59 -0.75 4.52 4.49 2h3uA1 MET 459 HB2 -0.31 0.02 0.07 -0.04 2.15 1.89 2h3uA1 MET 459 HB3 -0.21 -0.10 0.00 -0.04 2.03 1.68 2h3uA1 MET 459 HG2 -0.58 0.07 0.00 -0.04 2.63 2.08 2h3uA1 MET 459 HG3 -1.79 0.04 -0.33 -0.04 2.56 0.43 2h3uA1 MET 459 HE3 -0.09 -0.04 -0.10 -0.04 2.10 1.83 2h3uA1 PHE 460 H -0.04 0.23 -0.32 -0.55 8.34 7.66 2h3uA1 PHE 460 HA 0.02 0.43 0.89 -0.75 4.62 5.20 2h3uA1 PHE 460 HB2 -0.03 -0.04 0.04 -0.04 3.15 3.08 2h3uA1 PHE 460 HB3 0.01 -0.03 -0.06 -0.04 3.06 2.94 2h3uA1 PHE 460 HD2 0.00 0.06 -0.25 -0.04 7.28 7.05 2h3uA1 PHE 460 HE2 0.02 -0.06 -0.24 -0.04 7.38 7.05 2h3uA1 PHE 460 HZ 0.03 0.09 -0.17 -0.04 7.32 7.23 2h3uA1 HIS 461 H 0.26 0.61 0.13 -0.55 8.41 8.87 2h3uA1 HIS 461 HA 0.02 -0.07 0.41 -0.75 4.63 4.24 2h3uA1 HIS 461 HB2 0.02 0.23 0.05 -0.04 3.26 3.53 2h3uA1 HIS 461 HB3 0.03 -0.01 0.14 -0.04 3.20 3.32 2h3uA1 HIS 461 HD2 0.00 0.05 -0.04 -0.04 6.97 6.94 2h3uA1 HIS 461 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 2h3uA1 LEU 462 H -0.09 0.06 0.24 -0.55 8.37 8.03 2h3uA1 LEU 462 HA -0.12 -0.03 0.32 -0.75 4.35 3.77 2h3uA1 LEU 462 HB2 -0.24 0.16 0.01 -0.04 1.64 1.53 2h3uA1 LEU 462 HB3 -0.16 -0.04 0.15 -0.04 1.64 1.54 2h3uA1 LEU 462 HG -1.41 -0.01 -0.29 -0.04 1.64 -0.11 2h3uA1 LEU 462 HD13 -0.21 -0.01 -0.08 -0.04 0.93 0.60 2h3uA1 LEU 462 HD23 -0.21 0.00 0.02 -0.04 0.89 0.67 2h3uA1 GLY 463 H 0.02 0.57 -0.40 -0.55 8.43 8.07 2h3uA1 GLY 463 HA2 -0.05 -0.09 0.32 -0.51 4.01 3.67 2h3uA1 GLY 463 HA3 0.05 0.32 0.14 -0.51 4.01 4.01 2h3uA1 ARG 464 H -0.12 0.06 0.05 -0.55 8.46 7.91 2h3uA1 ARG 464 HA 0.00 0.20 0.86 -0.75 4.34 4.65 2h3uA1 ARG 464 HB2 -0.16 -0.11 0.21 -0.04 1.90 1.80 2h3uA1 ARG 464 HB3 0.08 0.03 0.06 -0.04 1.80 1.92 2h3uA1 ARG 464 HG2 0.03 0.13 -0.17 -0.04 1.67 1.62 2h3uA1 ARG 464 HG3 0.24 0.01 -0.04 -0.04 1.67 1.84 2h3uA1 ARG 464 HD2 0.05 -0.00 -0.07 -0.04 3.22 3.16 2h3uA1 ARG 464 HD3 0.08 0.07 -0.11 -0.04 3.22 3.23 2h3uA1 THR 465 H -0.36 0.21 0.21 -0.55 8.28 7.79 2h3uA1 THR 465 HA -0.13 0.18 1.06 -0.75 4.39 4.75 2h3uA1 THR 465 HB -0.11 0.02 0.23 -0.04 4.32 4.42 2h3uA1 THR 465 HG23 0.04 -0.02 -0.28 -0.04 1.22 0.92 2h3uA1 ASP 466 H -0.18 0.57 0.38 -0.55 8.40 8.62 2h3uA1 ASP 466 HA -0.32 0.11 0.69 -0.75 4.63 4.36 2h3uA1 ASP 466 HB2 -0.12 0.10 -0.12 -0.04 2.71 2.53 2h3uA1 ASP 466 HB3 -0.11 0.04 -0.05 -0.04 2.70 2.53 2h3uA1 THR 467 H -0.23 -0.02 0.18 -0.55 8.28 7.67 2h3uA1 THR 467 HA -0.62 0.35 1.15 -0.75 4.39 4.51 2h3uA1 THR 467 HB -0.28 -0.16 0.13 -0.04 4.32 3.97 2h3uA1 THR 467 HG23 -0.65 0.01 -0.16 -0.04 1.22 0.38 2h3uA1 ILE 468 H -0.49 0.64 0.35 -0.55 8.25 8.20 2h3uA1 ILE 468 HA -0.63 0.08 0.76 -0.75 4.18 3.64 2h3uA1 ILE 468 HB -0.28 0.09 0.11 -0.04 1.89 1.77 2h3uA1 ILE 468 HG12 -0.17 0.02 -0.13 -0.04 1.49 1.17 2h3uA1 ILE 468 HG13 -0.19 -0.05 -0.20 -0.04 1.21 0.72 2h3uA1 ILE 468 HG23 -0.59 -0.02 -0.24 -0.04 0.93 0.04 2h3uA1 ILE 468 HD13 -0.11 0.03 -0.06 -0.04 0.88 0.70 2h3uA1 ARG 469 H -1.44 0.16 0.09 -0.55 8.46 6.72 2h3uA1 ARG 469 HA -0.15 0.45 1.02 -0.75 4.34 4.91 2h3uA1 ARG 469 HB2 0.04 -0.07 0.21 -0.04 1.90 2.03 2h3uA1 ARG 469 HB3 0.10 0.09 0.12 -0.04 1.80 2.08 2h3uA1 ARG 469 HG2 0.16 0.18 0.05 -0.04 1.67 2.02 2h3uA1 ARG 469 HG3 -0.08 -0.13 -0.17 -0.04 1.67 1.25 2h3uA1 ARG 469 HD2 0.45 -0.08 0.02 -0.04 3.22 3.57 2h3uA1 ARG 469 HD3 0.37 0.10 0.03 -0.04 3.22 3.67 2h3uA1 SER 470 H -0.04 0.29 -0.03 -0.55 8.46 8.14 2h3uA1 SER 470 HA 0.13 0.05 0.33 -0.75 4.49 4.24 2h3uA1 SER 470 HB2 0.06 0.04 -0.08 -0.04 3.95 3.92 2h3uA1 SER 470 HB3 0.09 -0.00 -0.04 -0.04 3.93 3.94 2h3uA1 ALA 471 H 0.07 0.12 -0.18 -0.55 8.40 7.85 2h3uA1 ALA 471 HA 0.08 0.05 0.71 -0.75 4.34 4.43 2h3uA1 ALA 471 HB3 0.08 0.03 0.07 -0.04 1.41 1.54 2h3uA1 SER 472 H 0.09 0.09 0.14 -0.55 8.46 8.24 2h3uA1 SER 472 HA 0.13 0.35 0.79 -0.75 4.49 5.00 2h3uA1 SER 472 HB2 0.14 -0.11 0.14 -0.04 3.95 4.09 2h3uA1 SER 472 HB3 0.16 0.24 -0.18 -0.04 3.93 4.11 2h3uA1 ILE 473 H 0.09 0.23 0.13 -0.55 8.25 8.15 2h3uA1 ILE 473 HA 0.03 0.15 0.45 -0.75 4.18 4.05 2h3uA1 ILE 473 HB 0.05 -0.04 0.14 -0.04 1.89 2.00 2h3uA1 ILE 473 HG12 -0.01 0.02 0.04 -0.04 1.49 1.50 2h3uA1 ILE 473 HG13 0.05 0.08 0.10 -0.04 1.21 1.40 2h3uA1 ILE 473 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 2h3uA1 ILE 473 HD13 0.03 0.00 0.06 -0.04 0.88 0.93 2h3uA1 ASP 474 H 0.07 0.11 -0.05 -0.55 8.40 7.98 2h3uA1 ASP 474 HA 0.05 0.12 0.43 -0.75 4.63 4.48 2h3uA1 ASP 474 HB2 0.07 -0.00 0.06 -0.04 2.71 2.79 2h3uA1 ASP 474 HB3 0.05 0.07 -0.17 -0.04 2.70 2.60 2h3uA1 SER 475 H 0.08 0.03 -0.27 -0.55 8.46 7.75 2h3uA1 SER 475 HA 0.12 0.10 0.46 -0.75 4.49 4.42 2h3uA1 SER 475 HB2 0.09 0.07 0.12 -0.04 3.95 4.19 2h3uA1 SER 475 HB3 0.09 0.04 0.15 -0.04 3.93 4.17 2h3uA1 LEU 476 H 0.05 0.45 -0.20 -0.55 8.37 8.12 2h3uA1 LEU 476 HA -0.07 0.05 0.43 -0.75 4.35 4.00 2h3uA1 LEU 476 HB2 0.02 0.04 0.11 -0.04 1.64 1.78 2h3uA1 LEU 476 HB3 0.00 0.09 0.14 -0.04 1.64 1.83 2h3uA1 LEU 476 HG -0.06 -0.03 -0.17 -0.04 1.64 1.34 2h3uA1 LEU 476 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 2h3uA1 LEU 476 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 2h3uA1 ALA 477 H 0.02 0.44 -0.17 -0.55 8.40 8.13 2h3uA1 ALA 477 HA -0.03 0.02 0.39 -0.75 4.34 3.95 2h3uA1 ALA 477 HB3 0.02 0.02 0.09 -0.04 1.41 1.51 2h3uA1 PHE 478 H 0.14 0.36 -0.41 -0.55 8.34 7.87 2h3uA1 PHE 478 HA -0.04 0.02 0.45 -0.75 4.62 4.30 2h3uA1 PHE 478 HB2 -0.03 0.11 -0.07 -0.04 3.15 3.12 2h3uA1 PHE 478 HB3 -0.04 0.09 0.16 -0.04 3.06 3.23 2h3uA1 PHE 478 HD2 -0.04 -0.00 -0.09 -0.04 7.28 7.11 2h3uA1 PHE 478 HE2 -0.04 0.04 -0.09 -0.04 7.38 7.25 2h3uA1 PHE 478 HZ -0.04 0.01 -0.08 -0.04 7.32 7.16 2h3uA1 VAL 479 H -0.11 0.57 0.00 -0.55 8.24 8.15 2h3uA1 VAL 479 HA -0.60 0.01 0.33 -0.75 4.13 3.12 2h3uA1 VAL 479 HB -0.32 -0.00 -0.00 -0.04 2.12 1.76 2h3uA1 VAL 479 HG13 0.00 0.06 -0.12 -0.04 0.97 0.87 2h3uA1 VAL 479 HG23 -0.52 0.02 0.04 -0.04 0.95 0.45 2h3uA1 LYS 480 H -0.33 0.48 -0.33 -0.55 8.42 7.69 2h3uA1 LYS 480 HA -0.25 0.06 0.42 -0.75 4.32 3.80 2h3uA1 LYS 480 HB2 -0.15 0.08 0.10 -0.04 1.87 1.86 2h3uA1 LYS 480 HB3 -0.08 -0.06 -0.05 -0.04 1.79 1.56 2h3uA1 LYS 480 HG2 -0.21 -0.00 -0.03 -0.04 1.46 1.18 2h3uA1 LYS 480 HG3 -0.39 0.11 0.01 -0.04 1.46 1.15 2h3uA1 LYS 480 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.49 2h3uA1 LYS 480 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 2h3uA1 LYS 480 HE2 0.14 0.04 -0.03 -0.04 2.99 3.10 2h3uA1 LYS 480 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.95 2h3uA1 GLY 481 H -0.14 0.47 -0.10 -0.55 8.43 8.12 2h3uA1 GLY 481 HA2 -0.05 -0.05 0.37 -0.51 4.01 3.76 2h3uA1 GLY 481 HA3 -0.06 0.04 0.31 -0.51 4.01 3.80 2h3uA1 MET 482 H -0.34 0.54 -0.37 -0.55 8.47 7.75 2h3uA1 MET 482 HA -0.14 0.00 0.39 -0.75 4.52 4.02 2h3uA1 MET 482 HB2 -0.99 0.04 0.02 -0.04 2.15 1.17 2h3uA1 MET 482 HB3 -0.43 0.10 0.09 -0.04 2.03 1.74 2h3uA1 MET 482 HG2 -0.26 -0.05 -0.08 -0.04 2.63 2.20 2h3uA1 MET 482 HG3 -0.12 0.01 -0.25 -0.04 2.56 2.16 2h3uA1 MET 482 HE3 0.10 -0.00 -0.13 -0.04 2.10 2.03 2h3uA1 GLY 483 H -0.11 0.41 -0.13 -0.55 8.43 8.05 2h3uA1 GLY 483 HA2 -0.02 0.07 0.52 -0.51 4.01 4.07 2h3uA1 GLY 483 HA3 0.01 -0.00 0.30 -0.51 4.01 3.81 2h3uA1 ASP 484 H -0.04 0.27 -0.73 -0.55 8.40 7.35 2h3uA1 ASP 484 HA 0.00 0.01 0.60 -0.75 4.63 4.49 2h3uA1 ASP 484 HB2 -0.02 0.22 0.08 -0.04 2.71 2.95 2h3uA1 ASP 484 HB3 -0.02 0.09 0.20 -0.04 2.70 2.93 2h3uA1 SER 485 H 0.00 0.18 0.18 -0.55 8.46 8.28 2h3uA1 SER 485 HA 0.00 0.20 0.48 -0.75 4.49 4.42 2h3uA1 SER 485 HB2 0.00 -0.02 0.17 -0.04 3.95 4.06 2h3uA1 SER 485 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 2h3uA1 THR 486 H -0.00 0.00 -0.56 -0.55 8.28 7.17 2h3uA1 THR 486 HA 0.00 0.22 0.89 -0.75 4.39 4.75 2h3uA1 THR 486 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 2h3uA1 THR 486 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 2h3uA1 VAL 487 H -0.00 0.33 -0.14 -0.55 8.24 7.87 2h3uA1 VAL 487 HA -0.00 0.13 0.79 -0.75 4.13 4.29 2h3uA1 VAL 487 HB -0.01 0.30 0.15 -0.04 2.12 2.52 2h3uA1 VAL 487 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 2h3uA1 VAL 487 HG23 -0.01 -0.06 -0.02 -0.04 0.95 0.82 2h3uA1 PRO 488 HA 0.00 0.09 0.43 -0.51 4.44 4.45 2h3uA1 PRO 488 HB2 -0.02 -0.17 0.10 -0.04 2.28 2.15 2h3uA1 PRO 488 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2h3uA1 PRO 488 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 2h3uA1 PRO 488 HG3 -0.00 0.11 0.08 -0.04 2.03 2.17 2h3uA1 PRO 488 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 2h3uA1 PRO 488 HD3 -0.00 0.30 0.31 -0.04 3.65 4.22 2h3uA1 GLU 489 H 0.02 0.18 0.19 -0.55 8.60 8.45 2h3uA1 GLU 489 HA 0.03 0.18 0.40 -0.75 4.29 4.14 2h3uA1 GLU 489 HB2 0.12 -0.02 0.18 -0.04 2.09 2.33 2h3uA1 GLU 489 HB3 0.27 0.06 -0.02 -0.04 1.99 2.26 2h3uA1 GLU 489 HG2 0.16 0.01 0.07 -0.04 2.34 2.54 2h3uA1 GLU 489 HG3 0.09 0.06 0.07 -0.04 2.34 2.52 2h3uA1 GLN 490 H -0.17 0.06 -0.22 -0.55 8.47 7.59 2h3uA1 GLN 490 HA -0.45 0.18 0.42 -0.75 4.36 3.75 2h3uA1 GLN 490 HB2 -0.29 0.07 0.07 -0.04 2.15 1.95 2h3uA1 GLN 490 HB3 -0.12 -0.06 0.02 -0.04 2.02 1.83 2h3uA1 GLN 490 HG2 -0.06 0.01 -0.02 -0.04 2.40 2.29 2h3uA1 GLN 490 HG3 -0.07 -0.04 -0.20 -0.04 2.39 2.04 2h3uA1 GLN 490 HE21 -0.02 0.09 0.02 -0.04 6.97 7.01 2h3uA1 GLN 490 HE22 -0.04 -0.08 0.02 -0.04 7.69 7.55 2h3uA1 GLN 491 H -0.06 0.23 -0.38 -0.55 8.47 7.72 2h3uA1 GLN 491 HA -0.02 0.04 0.49 -0.75 4.36 4.12 2h3uA1 GLN 491 HB2 -0.01 -0.07 0.09 -0.04 2.15 2.12 2h3uA1 GLN 491 HB3 -0.01 0.26 0.07 -0.04 2.02 2.29 2h3uA1 GLN 491 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 2h3uA1 GLN 491 HG3 0.01 0.02 -0.15 -0.04 2.39 2.22 2h3uA1 GLN 491 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 2h3uA1 GLN 491 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2h3uA1 LYS 492 H -0.00 0.41 -0.29 -0.55 8.42 7.98 2h3uA1 LYS 492 HA 0.10 0.01 0.35 -0.75 4.32 4.04 2h3uA1 LYS 492 HB2 0.08 0.16 0.06 -0.04 1.87 2.12 2h3uA1 LYS 492 HB3 0.13 -0.04 -0.02 -0.04 1.79 1.81 2h3uA1 LYS 492 HG2 0.01 -0.03 -0.19 -0.04 1.46 1.21 2h3uA1 LYS 492 HG3 0.01 0.18 -0.12 -0.04 1.46 1.49 2h3uA1 LYS 492 HD2 0.04 -0.11 0.00 -0.04 1.69 1.58 2h3uA1 LYS 492 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.66 2h3uA1 LYS 492 HE2 -0.01 0.09 0.08 -0.04 2.99 3.11 2h3uA1 LYS 492 HE3 0.01 0.09 -0.11 -0.04 2.99 2.94 2h3uA1 VAL 493 H 0.00 0.31 -0.37 -0.55 8.24 7.62 2h3uA1 VAL 493 HA 0.06 0.05 0.38 -0.75 4.13 3.87 2h3uA1 VAL 493 HB -0.03 0.14 0.13 -0.04 2.12 2.32 2h3uA1 VAL 493 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 2h3uA1 VAL 493 HG23 0.05 0.07 -0.03 -0.04 0.95 1.00 2h3uA1 GLU 494 H 0.00 0.36 -0.19 -0.55 8.60 8.23 2h3uA1 GLU 494 HA 0.00 0.04 0.39 -0.75 4.29 3.96 2h3uA1 GLU 494 HB2 0.01 0.13 0.12 -0.04 2.09 2.31 2h3uA1 GLU 494 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 2h3uA1 GLU 494 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 2h3uA1 GLU 494 HG3 -0.01 0.21 0.14 -0.04 2.34 2.64 2h3uA1 LEU 495 H 0.06 0.46 -0.24 -0.55 8.37 8.10 2h3uA1 LEU 495 HA 0.05 -0.03 0.35 -0.75 4.35 3.96 2h3uA1 LEU 495 HB2 0.24 0.17 0.09 -0.04 1.64 2.10 2h3uA1 LEU 495 HB3 0.23 -0.08 -0.07 -0.04 1.64 1.69 2h3uA1 LEU 495 HG 0.05 0.12 0.04 -0.04 1.64 1.82 2h3uA1 LEU 495 HD13 0.05 0.03 -0.05 -0.04 0.93 0.91 2h3uA1 LEU 495 HD23 0.04 -0.04 -0.08 -0.04 0.89 0.77 2h3uA1 LEU 496 H 0.00 0.47 -0.39 -0.55 8.37 7.90 2h3uA1 LEU 496 HA -1.06 -0.02 0.43 -0.75 4.35 2.94 2h3uA1 LEU 496 HB2 -0.19 0.16 0.13 -0.04 1.64 1.69 2h3uA1 LEU 496 HB3 -0.13 0.16 0.18 -0.04 1.64 1.81 2h3uA1 LEU 496 HG -0.89 -0.08 -0.00 -0.04 1.64 0.63 2h3uA1 LEU 496 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2h3uA1 LEU 496 HD23 -0.14 -0.03 -0.25 -0.04 0.89 0.43 2h3uA1 ARG 497 H -0.07 0.67 0.01 -0.55 8.46 8.51 2h3uA1 ARG 497 HA -0.05 -0.00 0.41 -0.75 4.34 3.94 2h3uA1 ARG 497 HB2 -0.02 0.09 0.14 -0.04 1.90 2.07 2h3uA1 ARG 497 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 2h3uA1 ARG 497 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 2h3uA1 ARG 497 HG3 -0.01 0.17 0.08 -0.04 1.67 1.87 2h3uA1 ARG 497 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2h3uA1 ARG 497 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2h3uA1 LYS 498 H -0.03 0.62 -0.23 -0.55 8.42 8.22 2h3uA1 LYS 498 HA 0.00 0.01 0.44 -0.75 4.32 4.02 2h3uA1 LYS 498 HB2 0.01 0.11 0.08 -0.04 1.87 2.03 2h3uA1 LYS 498 HB3 0.01 0.11 0.07 -0.04 1.79 1.93 2h3uA1 LYS 498 HG2 0.03 -0.08 -0.08 -0.04 1.46 1.28 2h3uA1 LYS 498 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 2h3uA1 LYS 498 HD2 0.02 0.04 -0.03 -0.04 1.69 1.67 2h3uA1 LYS 498 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 2h3uA1 LYS 498 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.90 2h3uA1 LYS 498 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2h3uA1 ALA 499 H -0.08 0.56 -0.27 -0.55 8.40 8.06 2h3uA1 ALA 499 HA 0.03 -0.12 0.35 -0.75 4.34 3.84 2h3uA1 ALA 499 HB3 -0.09 0.08 0.04 -0.04 1.41 1.39 2h3uA1 VAL 500 H -0.10 0.61 -0.10 -0.55 8.24 8.11 2h3uA1 VAL 500 HA -0.00 0.01 0.36 -0.75 4.13 3.75 2h3uA1 VAL 500 HB -0.02 0.16 0.14 -0.04 2.12 2.36 2h3uA1 VAL 500 HG13 0.05 -0.04 -0.12 -0.04 0.97 0.81 2h3uA1 VAL 500 HG23 -0.10 0.07 -0.08 -0.04 0.95 0.79 2h3uA1 GLN 501 H 0.01 0.70 -0.11 -0.55 8.47 8.53 2h3uA1 GLN 501 HA 0.04 0.00 0.48 -0.75 4.36 4.13 2h3uA1 GLN 501 HB2 0.02 0.09 0.17 -0.04 2.15 2.38 2h3uA1 GLN 501 HB3 0.03 -0.05 0.02 -0.04 2.02 1.97 2h3uA1 GLN 501 HG2 0.01 0.21 0.10 -0.04 2.40 2.68 2h3uA1 GLN 501 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 2h3uA1 GLN 501 HE21 0.02 -0.00 0.03 -0.04 6.97 6.97 2h3uA1 GLN 501 HE22 0.01 0.05 0.04 -0.04 7.69 7.75 2h3uA1 ALA 502 H 0.05 0.56 -0.24 -0.55 8.40 8.23 2h3uA1 ALA 502 HA 0.06 0.01 0.43 -0.75 4.34 4.09 2h3uA1 ALA 502 HB3 0.08 0.03 0.13 -0.04 1.41 1.61 2h3uA1 HIS 503 H 0.16 0.44 -0.36 -0.55 8.41 8.11 2h3uA1 HIS 503 HA 0.07 0.04 0.48 -0.75 4.63 4.47 2h3uA1 HIS 503 HB2 0.02 0.12 0.11 -0.04 3.26 3.46 2h3uA1 HIS 503 HB3 0.02 0.09 0.15 -0.04 3.20 3.42 2h3uA1 HIS 503 HD2 -0.03 0.06 -0.06 -0.04 6.97 6.90 2h3uA1 HIS 503 HE1 0.02 -0.00 -0.17 -0.04 7.75 7.55 2h3uA1 ARG 504 H 0.13 0.56 -0.07 -0.55 8.46 8.54 2h3uA1 ARG 504 HA 0.10 -0.02 0.44 -0.75 4.34 4.11 2h3uA1 ARG 504 HB2 0.09 -0.04 0.15 -0.04 1.90 2.06 2h3uA1 ARG 504 HB3 0.06 0.16 0.21 -0.04 1.80 2.18 2h3uA1 ARG 504 HG2 0.04 0.03 -0.00 -0.04 1.67 1.70 2h3uA1 ARG 504 HG3 0.04 0.01 -0.19 -0.04 1.67 1.50 2h3uA1 ARG 504 HD2 0.08 -0.09 0.07 -0.04 3.22 3.24 2h3uA1 ARG 504 HD3 0.05 0.02 0.02 -0.04 3.22 3.26 2h3uA1 ALA 505 H 0.06 0.55 -0.23 -0.55 8.40 8.24 2h3uA1 ALA 505 HA 0.03 0.04 0.44 -0.75 4.34 4.08 2h3uA1 ALA 505 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 2h3uA1 TYR 506 H 0.09 0.49 -0.12 -0.55 8.29 8.20 2h3uA1 TYR 506 HA -0.14 0.01 0.40 -0.75 4.56 4.07 2h3uA1 TYR 506 HB2 -0.12 0.15 0.19 -0.04 3.06 3.25 2h3uA1 TYR 506 HB3 -0.26 0.09 0.10 -0.04 2.98 2.86 2h3uA1 TYR 506 HD2 -0.10 0.01 0.01 -0.04 7.15 7.03 2h3uA1 TYR 506 HE2 -0.04 0.08 0.15 -0.04 6.85 7.00 2h3uA1 THR 507 H -0.03 0.54 -0.28 -0.55 8.28 7.96 2h3uA1 THR 507 HA -0.04 -0.03 0.38 -0.75 4.39 3.95 2h3uA1 THR 507 HB 0.02 0.18 0.18 -0.04 4.32 4.66 2h3uA1 THR 507 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 2h3uA1 ASP 508 H 0.02 0.58 -0.11 -0.55 8.40 8.34 2h3uA1 ASP 508 HA 0.02 0.02 0.41 -0.75 4.63 4.33 2h3uA1 ASP 508 HB2 0.02 0.11 0.20 -0.04 2.71 3.00 2h3uA1 ASP 508 HB3 0.02 -0.03 0.01 -0.04 2.70 2.67 2h3uA1 ARG 509 H -0.00 0.50 -0.24 -0.55 8.46 8.17 2h3uA1 ARG 509 HA 0.02 0.08 0.40 -0.75 4.34 4.09 2h3uA1 ARG 509 HB2 -0.15 0.09 0.07 -0.04 1.90 1.87 2h3uA1 ARG 509 HB3 -0.10 -0.03 -0.15 -0.04 1.80 1.48 2h3uA1 ARG 509 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 2h3uA1 ARG 509 HG3 -0.07 0.19 0.00 -0.04 1.67 1.75 2h3uA1 ARG 509 HD2 -0.13 0.04 -0.03 -0.04 3.22 3.07 2h3uA1 ARG 509 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.08 2h3uA1 ALA 510 H 0.04 0.58 -0.18 -0.55 8.40 8.30 2h3uA1 ALA 510 HA 0.03 -0.16 0.42 -0.75 4.34 3.88 2h3uA1 ALA 510 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 2h3uA1 ILE 511 H 0.02 0.58 -0.05 -0.55 8.25 8.26 2h3uA1 ILE 511 HA 0.03 0.14 0.44 -0.75 4.18 4.03 2h3uA1 ILE 511 HB -0.00 -0.03 0.14 -0.04 1.89 1.96 2h3uA1 ILE 511 HG12 0.02 0.18 0.16 -0.04 1.49 1.81 2h3uA1 ILE 511 HG13 0.02 0.07 -0.16 -0.04 1.21 1.10 2h3uA1 ILE 511 HG23 -0.00 0.02 0.11 -0.04 0.93 1.02 2h3uA1 ILE 511 HD13 0.01 -0.04 0.01 -0.04 0.88 0.82 2h3uA1 ARG 512 H 0.08 0.16 -0.79 -0.55 8.46 7.35 2h3uA1 ARG 512 HA 0.15 0.18 0.75 -0.75 4.34 4.67 2h3uA1 ARG 512 HB2 0.08 0.04 0.11 -0.04 1.90 2.09 2h3uA1 ARG 512 HB3 0.13 -0.05 0.15 -0.04 1.80 1.99 2h3uA1 ARG 512 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.64 2h3uA1 ARG 512 HG3 0.04 0.03 -0.09 -0.04 1.67 1.61 2h3uA1 ARG 512 HD2 0.04 0.02 -0.08 -0.04 3.22 3.16 2h3uA1 ARG 512 HD3 0.06 -0.06 -0.01 -0.04 3.22 3.17 2h3uA1 GLY 513 H 0.19 0.36 -0.39 -0.55 8.43 8.04 2h3uA1 GLY 513 HA2 0.08 -0.06 0.30 -0.51 4.01 3.82 2h3uA1 GLY 513 HA3 0.02 0.10 0.40 -0.51 4.01 4.02 2h3uA1 GLU 514 H 0.09 0.65 -0.06 -0.55 8.60 8.73 2h3uA1 GLU 514 HA 0.11 0.18 0.86 -0.75 4.29 4.68 2h3uA1 GLU 514 HB2 0.06 0.11 0.10 -0.04 2.09 2.32 2h3uA1 GLU 514 HB3 0.10 -0.12 0.11 -0.04 1.99 2.04 2h3uA1 GLU 514 HG2 0.10 -0.07 -0.00 -0.04 2.34 2.34 2h3uA1 GLU 514 HG3 0.10 0.20 -0.24 -0.04 2.34 2.35 2h3uA1 ALA 515 H 0.06 0.05 -0.14 -0.55 8.40 7.82 2h3uA1 ALA 515 HA -0.03 0.12 0.49 -0.75 4.34 4.16 2h3uA1 ALA 515 HB3 0.00 -0.02 0.12 -0.04 1.41 1.48 2h3uA1 PHE 516 H -0.20 0.09 0.20 -0.55 8.34 7.87 2h3uA1 PHE 516 HA 0.25 0.29 1.00 -0.75 4.62 5.41 2h3uA1 PHE 516 HB2 0.18 -0.03 0.06 -0.04 3.15 3.32 2h3uA1 PHE 516 HB3 0.26 0.08 -0.06 -0.04 3.06 3.30 2h3uA1 PHE 516 HD2 0.16 -0.03 -0.21 -0.04 7.28 7.15 2h3uA1 PHE 516 HE2 0.31 0.05 -0.11 -0.04 7.38 7.60 2h3uA1 PHE 516 HZ 0.36 0.08 -0.04 -0.04 7.32 7.68 2h3uA1 ASP 517 H -0.39 0.09 0.16 -0.55 8.40 7.71 2h3uA1 ASP 517 HA 0.10 0.15 0.43 -0.75 4.63 4.56 2h3uA1 ASP 517 HB2 -0.19 -0.13 0.23 -0.04 2.71 2.58 2h3uA1 ASP 517 HB3 0.02 0.11 -0.02 -0.04 2.70 2.77 2h3uA1 ARG 518 H 0.01 0.08 -0.03 -0.55 8.46 7.96 2h3uA1 ARG 518 HA 0.12 0.12 0.42 -0.75 4.34 4.25 2h3uA1 ARG 518 HB2 0.05 0.02 0.03 -0.04 1.90 1.96 2h3uA1 ARG 518 HB3 -0.03 0.06 0.03 -0.04 1.80 1.81 2h3uA1 ARG 518 HG2 -0.22 -0.24 0.15 -0.04 1.67 1.32 2h3uA1 ARG 518 HG3 -0.34 0.23 0.19 -0.04 1.67 1.70 2h3uA1 ARG 518 HD2 -0.57 0.01 0.04 -0.04 3.22 2.66 2h3uA1 ARG 518 HD3 -0.25 -0.04 -0.03 -0.04 3.22 2.86 2h3uA1 HIS 519 H 0.35 0.03 -0.50 -0.55 8.41 7.74 2h3uA1 HIS 519 HA 0.37 0.10 0.39 -0.75 4.63 4.74 2h3uA1 HIS 519 HB2 0.23 0.10 0.05 -0.04 3.26 3.59 2h3uA1 HIS 519 HB3 0.24 0.06 0.10 -0.04 3.20 3.56 2h3uA1 HIS 519 HD2 -0.03 -0.08 0.01 -0.04 6.97 6.82 2h3uA1 HIS 519 HE1 0.03 -0.05 -0.48 -0.04 7.75 7.21 2h3uA1 LEU 520 H 0.27 0.64 -0.07 -0.55 8.37 8.67 2h3uA1 LEU 520 HA 0.08 -0.01 0.36 -0.75 4.35 4.02 2h3uA1 LEU 520 HB2 0.31 0.13 0.12 -0.04 1.64 2.15 2h3uA1 LEU 520 HB3 0.24 -0.03 -0.03 -0.04 1.64 1.78 2h3uA1 LEU 520 HG 0.31 0.18 0.02 -0.04 1.64 2.10 2h3uA1 LEU 520 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.59 2h3uA1 LEU 520 HD23 -0.16 -0.03 -0.09 -0.04 0.89 0.57 2h3uA1 LEU 521 H 0.20 0.46 -0.25 -0.55 8.37 8.24 2h3uA1 LEU 521 HA -0.07 0.03 0.43 -0.75 4.35 3.99 2h3uA1 LEU 521 HB2 0.17 0.03 0.08 -0.04 1.64 1.87 2h3uA1 LEU 521 HB3 0.21 0.09 0.17 -0.04 1.64 2.06 2h3uA1 LEU 521 HG 0.02 -0.02 -0.32 -0.04 1.64 1.28 2h3uA1 LEU 521 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.84 2h3uA1 LEU 521 HD23 0.34 0.00 -0.06 -0.04 0.89 1.13 2h3uA1 GLY 522 H 0.32 0.58 -0.17 -0.55 8.43 8.61 2h3uA1 GLY 522 HA2 0.00 -0.00 0.38 -0.51 4.01 3.88 2h3uA1 GLY 522 HA3 0.50 0.10 0.31 -0.51 4.01 4.41 2h3uA1 LEU 523 H 0.09 0.47 -0.24 -0.55 8.37 8.15 2h3uA1 LEU 523 HA 0.09 0.03 0.40 -0.75 4.35 4.12 2h3uA1 LEU 523 HB2 0.32 0.14 0.11 -0.04 1.64 2.18 2h3uA1 LEU 523 HB3 0.38 -0.09 -0.01 -0.04 1.64 1.88 2h3uA1 LEU 523 HG 0.05 0.19 -0.03 -0.04 1.64 1.81 2h3uA1 LEU 523 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 2h3uA1 LEU 523 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 2h3uA1 LYS 524 H -0.41 0.49 -0.21 -0.55 8.42 7.74 2h3uA1 LYS 524 HA -0.59 -0.01 0.46 -0.75 4.32 3.42 2h3uA1 LYS 524 HB2 -1.91 0.02 0.13 -0.04 1.87 0.07 2h3uA1 LYS 524 HB3 -0.61 0.14 0.18 -0.04 1.79 1.47 2h3uA1 LYS 524 HG2 -0.42 -0.02 -0.11 -0.04 1.46 0.87 2h3uA1 LYS 524 HG3 -0.83 -0.07 0.03 -0.04 1.46 0.54 2h3uA1 LYS 524 HD2 -0.24 -0.00 -0.04 -0.04 1.69 1.37 2h3uA1 LYS 524 HD3 -0.50 0.00 -0.01 -0.04 1.68 1.13 2h3uA1 LYS 524 HE2 -0.29 0.05 0.00 -0.04 2.99 2.70 2h3uA1 LYS 524 HE3 -0.22 -0.02 -0.07 -0.04 2.99 2.64 2h3uA1 LEU 525 H -0.47 0.69 0.01 -0.55 8.37 8.05 2h3uA1 LEU 525 HA -0.40 0.01 0.44 -0.75 4.35 3.65 2h3uA1 LEU 525 HB2 -1.85 0.07 0.10 -0.04 1.64 -0.07 2h3uA1 LEU 525 HB3 -1.50 -0.04 0.05 -0.04 1.64 0.11 2h3uA1 LEU 525 HG -0.51 0.19 0.05 -0.04 1.64 1.33 2h3uA1 LEU 525 HD13 -0.80 -0.01 -0.06 -0.04 0.93 0.01 2h3uA1 LEU 525 HD23 -0.37 -0.01 -0.02 -0.04 0.89 0.46 2h3uA1 GLN 526 H -0.22 0.56 -0.29 -0.55 8.47 7.98 2h3uA1 GLN 526 HA 0.27 0.02 0.43 -0.75 4.36 4.32 2h3uA1 GLN 526 HB2 0.25 0.12 0.12 -0.04 2.15 2.59 2h3uA1 GLN 526 HB3 0.08 0.06 0.16 -0.04 2.02 2.28 2h3uA1 GLN 526 HG2 0.10 0.12 0.10 -0.04 2.40 2.68 2h3uA1 GLN 526 HG3 0.10 -0.05 -0.06 -0.04 2.39 2.33 2h3uA1 GLN 526 HE21 0.12 0.04 -0.02 -0.04 6.97 7.07 2h3uA1 GLN 526 HE22 0.10 -0.02 0.01 -0.04 7.69 7.74 2h3uA1 ALA 527 H -0.03 0.46 -0.24 -0.55 8.40 8.05 2h3uA1 ALA 527 HA 0.05 -0.04 0.39 -0.75 4.34 3.98 2h3uA1 ALA 527 HB3 0.06 0.06 0.10 -0.04 1.41 1.60 2h3uA1 ILE 528 H -0.07 0.42 -0.16 -0.55 8.25 7.89 2h3uA1 ILE 528 HA -0.01 0.04 0.37 -0.75 4.18 3.83 2h3uA1 ILE 528 HB -0.08 0.12 0.18 -0.04 1.89 2.06 2h3uA1 ILE 528 HG12 -0.06 -0.05 0.02 -0.04 1.49 1.35 2h3uA1 ILE 528 HG13 -0.12 0.21 0.09 -0.04 1.21 1.35 2h3uA1 ILE 528 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2h3uA1 ILE 528 HD13 -0.13 -0.03 -0.03 -0.04 0.88 0.65 2h3uA1 GLU 529 H 0.05 0.55 -0.11 -0.55 8.60 8.54 2h3uA1 GLU 529 HA 0.08 0.00 0.39 -0.75 4.29 4.02 2h3uA1 GLU 529 HB2 0.25 -0.01 0.12 -0.04 2.09 2.40 2h3uA1 GLU 529 HB3 0.20 0.10 0.16 -0.04 1.99 2.41 2h3uA1 GLU 529 HG2 0.12 0.01 -0.20 -0.04 2.34 2.23 2h3uA1 GLU 529 HG3 0.13 -0.04 0.05 -0.04 2.34 2.43 2h3uA1 ASP 530 H 0.06 0.54 -0.24 -0.55 8.40 8.22 2h3uA1 ASP 530 HA 0.05 0.02 0.46 -0.75 4.63 4.40 2h3uA1 ASP 530 HB2 0.04 0.06 0.12 -0.04 2.71 2.89 2h3uA1 ASP 530 HB3 0.03 -0.10 0.09 -0.04 2.70 2.68 2h3uA1 LEU 531 H 0.03 0.44 -0.69 -0.55 8.37 7.60 2h3uA1 LEU 531 HA 0.02 0.07 0.29 -0.75 4.35 3.97 2h3uA1 LEU 531 HB2 0.02 0.18 0.09 -0.04 1.64 1.89 2h3uA1 LEU 531 HB3 0.02 -0.13 0.19 -0.04 1.64 1.68 2h3uA1 LEU 531 HG 0.03 0.20 -0.26 -0.04 1.64 1.57 2h3uA1 LEU 531 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 2h3uA1 LEU 531 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2h3uA1 VAL 532 H 0.02 0.40 -0.19 -0.55 8.24 7.92 2h3uA1 VAL 532 HA 0.02 0.12 0.85 -0.75 4.13 4.36 2h3uA1 VAL 532 HB 0.02 -0.10 0.04 -0.04 2.12 2.05 2h3uA1 VAL 532 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 2h3uA1 VAL 532 HG23 0.04 0.05 -0.05 -0.04 0.95 0.95 2h3uA1 SER 533 H 0.02 0.05 0.09 -0.55 8.46 8.07 2h3uA1 SER 533 HA 0.02 0.04 0.30 -0.75 4.49 4.10 2h3uA1 SER 533 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2h3uA1 SER 533 HB3 0.02 -0.05 0.01 -0.04 3.93 3.86 2h3uA1 MET 534 H 0.02 0.08 0.09 -0.55 8.47 8.11 2h3uA1 MET 534 HA 0.07 0.17 0.45 -0.75 4.52 4.45 2h3uA1 MET 534 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 2h3uA1 MET 534 HB3 0.03 -0.07 0.11 -0.04 2.03 2.05 2h3uA1 MET 534 HG2 0.04 -0.03 -0.13 -0.04 2.63 2.47 2h3uA1 MET 534 HG3 0.10 0.13 -0.33 -0.04 2.56 2.42 2h3uA1 MET 534 HE3 0.06 0.01 0.07 -0.04 2.10 2.20 2h3uA1 PRO 535 HA 0.03 0.02 0.38 -0.51 4.44 4.36 2h3uA1 PRO 535 HB2 -0.26 -0.08 0.04 -0.04 2.28 1.94 2h3uA1 PRO 535 HB3 0.08 -0.04 0.10 -0.04 2.02 2.12 2h3uA1 PRO 535 HG2 0.40 0.05 0.04 -0.04 2.03 2.48 2h3uA1 PRO 535 HG3 0.20 0.07 0.07 -0.04 2.03 2.33 2h3uA1 PRO 535 HD2 0.33 0.06 0.19 -0.04 3.68 4.22 2h3uA1 PRO 535 HD3 0.14 0.44 0.29 -0.04 3.65 4.48 2h3uA1 ASP 536 H -0.06 0.16 0.18 -0.55 8.40 8.12 2h3uA1 ASP 536 HA -0.05 0.17 0.40 -0.75 4.63 4.39 2h3uA1 ASP 536 HB2 -0.12 -0.03 0.07 -0.04 2.71 2.60 2h3uA1 ASP 536 HB3 -0.06 0.01 0.03 -0.04 2.70 2.64 2h3uA1 ILE 537 H -0.39 0.09 -0.22 -0.55 8.25 7.18 2h3uA1 ILE 537 HA -0.36 0.02 0.31 -0.75 4.18 3.40 2h3uA1 ILE 537 HB -0.76 -0.01 0.01 -0.04 1.89 1.09 2h3uA1 ILE 537 HG12 -0.82 0.06 -0.14 -0.04 1.49 0.55 2h3uA1 ILE 537 HG13 -0.41 -0.04 0.03 -0.04 1.21 0.75 2h3uA1 ILE 537 HG23 -1.91 0.01 -0.15 -0.04 0.93 -1.16 2h3uA1 ILE 537 HD13 -0.81 0.01 -0.08 -0.04 0.88 -0.03 2h3uA1 PHE 538 H -0.40 0.36 -0.57 -0.55 8.34 7.18 2h3uA1 PHE 538 HA -0.66 0.13 0.61 -0.75 4.62 3.94 2h3uA1 PHE 538 HB2 -0.21 0.15 -0.03 -0.04 3.15 3.02 2h3uA1 PHE 538 HB3 -0.27 0.03 0.02 -0.04 3.06 2.80 2h3uA1 PHE 538 HD2 -0.76 0.05 -0.04 -0.04 7.28 6.49 2h3uA1 PHE 538 HE2 -0.26 0.01 -0.14 -0.04 7.38 6.94 2h3uA1 PHE 538 HZ -0.17 -0.03 -0.06 -0.04 7.32 7.02 2h3uA1 MET 539 H -0.05 0.31 -0.17 -0.55 8.47 8.02 2h3uA1 MET 539 HA 0.07 0.20 0.74 -0.75 4.52 4.77 2h3uA1 MET 539 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 2h3uA1 MET 539 HB3 0.03 -0.05 0.10 -0.04 2.03 2.07 2h3uA1 MET 539 HG2 0.04 0.04 -0.09 -0.04 2.63 2.57 2h3uA1 MET 539 HG3 0.04 0.05 -0.19 -0.04 2.56 2.42 2h3uA1 MET 539 HE3 0.01 0.01 -0.13 -0.04 2.10 1.94 2h3uA1 ASP 540 H -0.03 0.19 -0.34 -0.55 8.40 7.67 2h3uA1 ASP 540 HA 0.05 0.01 0.44 -0.75 4.63 4.38 2h3uA1 ASP 540 HB2 -0.10 0.06 0.03 -0.04 2.71 2.67 2h3uA1 ASP 540 HB3 0.01 0.14 0.08 -0.04 2.70 2.89 2h3uA1 THR 541 H 0.08 0.14 0.18 -0.55 8.28 8.14 2h3uA1 THR 541 HA 0.05 0.16 0.36 -0.75 4.39 4.22 2h3uA1 THR 541 HB 0.06 -0.08 0.11 -0.04 4.32 4.37 2h3uA1 THR 541 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 2h3uA1 SER 542 H 0.08 0.05 -0.26 -0.55 8.46 7.78 2h3uA1 SER 542 HA 0.06 0.08 0.34 -0.75 4.49 4.22 2h3uA1 SER 542 HB2 0.06 -0.02 -0.01 -0.04 3.95 3.94 2h3uA1 SER 542 HB3 0.02 0.08 -0.11 -0.04 3.93 3.88 2h3uA1 TYR 543 H 0.23 0.23 -0.31 -0.55 8.29 7.89 2h3uA1 TYR 543 HA 0.22 0.03 0.39 -0.75 4.56 4.44 2h3uA1 TYR 543 HB2 0.08 0.05 0.11 -0.04 3.06 3.25 2h3uA1 TYR 543 HB3 0.07 0.18 -0.05 -0.04 2.98 3.14 2h3uA1 TYR 543 HD2 0.02 0.05 -0.08 -0.04 7.15 7.10 2h3uA1 TYR 543 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.76 2h3uA1 ALA 544 H 0.13 0.29 -0.35 -0.55 8.40 7.92 2h3uA1 ALA 544 HA 0.00 0.07 0.34 -0.75 4.34 4.00 2h3uA1 ALA 544 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 2h3uA1 ILE 545 H 0.01 0.41 -0.11 -0.55 8.25 8.01 2h3uA1 ILE 545 HA -0.04 0.05 0.45 -0.75 4.18 3.88 2h3uA1 ILE 545 HB 0.02 0.04 0.13 -0.04 1.89 2.03 2h3uA1 ILE 545 HG12 -0.03 -0.01 0.05 -0.04 1.49 1.46 2h3uA1 ILE 545 HG13 0.00 0.16 0.09 -0.04 1.21 1.43 2h3uA1 ILE 545 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 2h3uA1 ILE 545 HD13 0.02 -0.03 0.00 -0.04 0.88 0.83 2h3uA1 ALA 546 H -0.01 0.55 -0.14 -0.55 8.40 8.26 2h3uA1 ALA 546 HA -0.03 -0.01 0.33 -0.75 4.34 3.88 2h3uA1 ALA 546 HB3 0.12 -0.01 0.05 -0.04 1.41 1.52 2h3uA1 MET 547 H -0.28 0.43 -0.45 -0.55 8.47 7.62 2h3uA1 MET 547 HA -0.70 0.08 0.68 -0.75 4.52 3.82 2h3uA1 MET 547 HB2 -0.29 0.09 0.03 -0.04 2.15 1.94 2h3uA1 MET 547 HB3 -0.19 -0.06 0.11 -0.04 2.03 1.85 2h3uA1 MET 547 HG2 -1.01 0.16 -0.02 -0.04 2.63 1.72 2h3uA1 MET 547 HG3 -0.82 -0.05 -0.04 -0.04 2.56 1.61 2h3uA1 MET 547 HE3 0.15 -0.01 -0.03 -0.04 2.10 2.16 2h3uA1 HIS 548 H -0.26 0.42 -0.48 -0.55 8.41 7.55 2h3uA1 HIS 548 HA -0.16 0.08 0.66 -0.75 4.63 4.45 2h3uA1 HIS 548 HB2 -0.12 0.18 0.10 -0.04 3.26 3.39 2h3uA1 HIS 548 HB3 -0.12 0.03 0.29 -0.04 3.20 3.36 2h3uA1 HIS 548 HD2 -0.03 -0.04 -0.09 -0.04 6.97 6.77 2h3uA1 HIS 548 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 2h3uA1 PHE 549 H -0.16 0.25 -0.15 -0.55 8.34 7.72 2h3uA1 PHE 549 HA 0.03 0.16 0.53 -0.75 4.62 4.59 2h3uA1 PHE 549 HB2 -0.05 -0.02 0.04 -0.04 3.15 3.08 2h3uA1 PHE 549 HB3 0.05 0.12 -0.14 -0.04 3.06 3.05 2h3uA1 PHE 549 HD2 0.01 -0.01 -0.32 -0.04 7.28 6.93 2h3uA1 PHE 549 HE2 0.10 -0.02 -0.09 -0.04 7.38 7.33 2h3uA1 PHE 549 HZ 0.12 -0.10 -0.05 -0.04 7.32 7.24 2h3uA1 ASN 550 H 0.10 0.33 0.27 -0.55 8.53 8.69 2h3uA1 ASN 550 HA 0.11 -0.01 0.37 -0.75 4.76 4.46 2h3uA1 ASN 550 HB2 -0.02 -0.00 0.12 -0.04 2.88 2.94 2h3uA1 ASN 550 HB3 0.12 0.02 0.12 -0.04 2.79 3.01 2h3uA1 ASN 550 HD21 0.21 -0.03 0.08 -0.04 7.03 7.25 2h3uA1 ASN 550 HD22 0.10 0.04 0.24 -0.04 7.74 8.09 2h3uA1 LEU 551 H 0.14 0.36 -0.19 -0.55 8.37 8.13 2h3uA1 LEU 551 HA 0.18 0.17 0.98 -0.75 4.35 4.93 2h3uA1 LEU 551 HB2 0.02 -0.03 0.15 -0.04 1.64 1.74 2h3uA1 LEU 551 HB3 0.07 -0.01 -0.02 -0.04 1.64 1.65 2h3uA1 LEU 551 HG -0.25 -0.01 -0.23 -0.04 1.64 1.10 2h3uA1 LEU 551 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 2h3uA1 LEU 551 HD23 0.10 0.02 0.01 -0.04 0.89 0.99 2h3uA1 SER 552 H 0.20 0.67 0.31 -0.55 8.46 9.09 2h3uA1 SER 552 HA 0.08 0.05 0.98 -0.75 4.49 4.84 2h3uA1 SER 552 HB2 0.06 0.01 0.07 -0.04 3.95 4.04 2h3uA1 SER 552 HB3 0.23 0.03 0.25 -0.04 3.93 4.40 2h3uA1 THR 553 H 0.25 0.51 0.30 -0.55 8.28 8.80 2h3uA1 THR 553 HA 0.46 0.34 1.14 -0.75 4.39 5.57 2h3uA1 THR 553 HB 0.34 0.03 0.18 -0.04 4.32 4.83 2h3uA1 THR 553 HG23 0.19 -0.01 -0.30 -0.04 1.22 1.06 2h3uA1 SER 554 H 0.26 0.54 0.44 -0.55 8.46 9.16 2h3uA1 SER 554 HA 0.06 -0.02 0.65 -0.75 4.49 4.43 2h3uA1 SER 554 HB2 0.06 0.01 0.15 -0.04 3.95 4.13 2h3uA1 SER 554 HB3 0.12 0.10 -0.14 -0.04 3.93 3.97 2h3uA1 GLN 555 H -0.11 0.24 0.27 -0.55 8.47 8.32 2h3uA1 GLN 555 HA -0.79 0.21 1.03 -0.75 4.36 4.06 2h3uA1 GLN 555 HB2 -0.33 -0.05 0.07 -0.04 2.15 1.80 2h3uA1 GLN 555 HB3 -0.13 0.00 0.18 -0.04 2.02 2.03 2h3uA1 GLN 555 HG2 -0.19 0.07 0.02 -0.04 2.40 2.26 2h3uA1 GLN 555 HG3 -0.33 -0.01 0.05 -0.04 2.39 2.06 2h3uA1 GLN 555 HE21 0.11 -0.10 0.03 -0.04 6.97 6.97 2h3uA1 GLN 555 HE22 0.26 0.00 -0.00 -0.04 7.69 7.91 2h3uA1 VAL 556 H -0.20 0.67 0.23 -0.55 8.24 8.39 2h3uA1 VAL 556 HA -0.05 0.17 0.88 -0.75 4.13 4.37 2h3uA1 VAL 556 HB -0.03 -0.03 0.07 -0.04 2.12 2.09 2h3uA1 VAL 556 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.74 2h3uA1 VAL 556 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.64 2h3uA1 PRO 557 HA -0.02 0.05 0.51 -0.51 4.44 4.46 2h3uA1 PRO 557 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 2h3uA1 PRO 557 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2h3uA1 PRO 557 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 2h3uA1 PRO 557 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 2h3uA1 PRO 557 HD2 -0.02 0.10 0.11 -0.04 3.68 3.83 2h3uA1 PRO 557 HD3 -0.06 0.09 -0.38 -0.04 3.65 3.26 2h3uA1 ALA 558 H -0.00 0.32 0.20 -0.55 8.40 8.37 2h3uA1 ALA 558 HA 0.01 0.06 0.52 -0.75 4.34 4.18 2h3uA1 ALA 558 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 2h3uA1 LYS 559 H 0.03 0.15 0.14 -0.55 8.42 8.18 2h3uA1 LYS 559 HA 0.02 0.08 0.53 -0.75 4.32 4.20 2h3uA1 LYS 559 HB2 0.04 -0.00 0.10 -0.04 1.87 1.97 2h3uA1 LYS 559 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 2h3uA1 LYS 559 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 2h3uA1 LYS 559 HG3 0.04 -0.02 0.04 -0.04 1.46 1.47 2h3uA1 LYS 559 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 2h3uA1 LYS 559 HD3 0.04 0.01 -0.00 -0.04 1.68 1.68 2h3uA1 LYS 559 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.00 2h3uA1 LYS 559 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 2h3uA1 THR 560 H 0.03 -0.02 -0.08 -0.55 8.28 7.66 2h3uA1 THR 560 HA 0.05 0.09 0.43 -0.75 4.39 4.20 2h3uA1 THR 560 HB 0.04 -0.03 -0.01 -0.04 4.32 4.27 2h3uA1 THR 560 HG23 0.06 0.01 -0.21 -0.04 1.22 1.05 2h3uA1 ASP 561 H 0.06 0.13 0.09 -0.55 8.40 8.13 2h3uA1 ASP 561 HA 0.09 0.15 0.49 -0.75 4.63 4.60 2h3uA1 ASP 561 HB2 0.11 0.01 0.13 -0.04 2.71 2.91 2h3uA1 ASP 561 HB3 0.08 -0.02 0.20 -0.04 2.70 2.92 2h3uA1 CYS 562 H 0.05 0.56 -0.21 -0.55 8.50 8.36 2h3uA1 CYS 562 HA 0.08 0.25 0.80 -0.75 4.58 4.95 2h3uA1 CYS 562 HB2 0.06 0.09 0.03 -0.04 2.97 3.11 2h3uA1 CYS 562 HB3 0.06 -0.12 -0.12 -0.04 2.97 2.75 2h3uA1 VAL 563 H 0.09 0.45 0.25 -0.55 8.24 8.48 2h3uA1 VAL 563 HA 0.06 0.10 0.58 -0.75 4.13 4.12 2h3uA1 VAL 563 HB 0.11 0.02 -0.24 -0.04 2.12 1.97 2h3uA1 VAL 563 HG13 0.21 -0.00 -0.13 -0.04 0.97 1.01 2h3uA1 VAL 563 HG23 0.15 0.06 -0.25 -0.04 0.95 0.88 2h3uA1 MET 564 H 0.05 0.13 0.03 -0.55 8.47 8.13 2h3uA1 MET 564 HA -0.35 0.33 1.12 -0.75 4.52 4.87 2h3uA1 MET 564 HB2 0.02 -0.08 -0.05 -0.04 2.15 2.00 2h3uA1 MET 564 HB3 -0.09 0.11 0.08 -0.04 2.03 2.08 2h3uA1 MET 564 HG2 -0.06 0.02 -0.27 -0.04 2.63 2.27 2h3uA1 MET 564 HG3 -0.01 -0.03 -0.17 -0.04 2.56 2.30 2h3uA1 MET 564 HE3 0.08 -0.02 -0.09 -0.04 2.10 2.03 2h3uA1 PHE 565 H -0.63 0.57 0.30 -0.55 8.34 8.03 2h3uA1 PHE 565 HA -0.23 0.07 0.50 -0.75 4.62 4.20 2h3uA1 PHE 565 HB2 -0.12 0.02 -0.08 -0.04 3.15 2.94 2h3uA1 PHE 565 HB3 -0.08 0.03 -0.08 -0.04 3.06 2.89 2h3uA1 PHE 565 HD2 -0.03 0.05 -0.45 -0.04 7.28 6.81 2h3uA1 PHE 565 HE2 -0.03 0.02 -0.16 -0.04 7.38 7.17 2h3uA1 PHE 565 HZ -0.03 0.01 -0.29 -0.04 7.32 6.97 2h3uA1 PHE 566 H -0.41 0.34 0.11 -0.55 8.34 7.82 2h3uA1 PHE 566 HA 0.06 0.11 0.49 -0.75 4.62 4.53 2h3uA1 PHE 566 HB2 0.05 0.20 -0.08 -0.04 3.15 3.28 2h3uA1 PHE 566 HB3 0.00 0.04 -0.16 -0.04 3.06 2.90 2h3uA1 PHE 566 HD2 0.04 0.24 -0.41 -0.04 7.28 7.10 2h3uA1 PHE 566 HE2 0.06 -0.02 -0.17 -0.04 7.38 7.21 2h3uA1 PHE 566 HZ 0.09 0.01 -0.22 -0.04 7.32 7.16 2h3uA1 GLY 567 H 0.20 0.61 0.14 -0.55 8.43 8.83 2h3uA1 GLY 567 HA2 -0.03 -0.04 0.51 -0.51 4.01 3.93 2h3uA1 GLY 567 HA3 0.10 0.06 0.22 -0.51 4.01 3.88 2h3uA1 PRO 568 HA 0.18 0.07 0.14 -0.51 4.44 4.32 2h3uA1 PRO 568 HB2 0.21 0.12 -0.16 -0.04 2.28 2.41 2h3uA1 PRO 568 HB3 0.05 -0.05 -0.49 -0.04 2.02 1.49 2h3uA1 PRO 568 HG2 -0.57 -0.01 -0.07 -0.04 2.03 1.33 2h3uA1 PRO 568 HG3 -0.16 -0.04 -0.20 -0.04 2.03 1.59 2h3uA1 PRO 568 HD2 -1.19 0.11 -0.00 -0.04 3.68 2.56 2h3uA1 PRO 568 HD3 -0.36 0.03 0.07 -0.04 3.65 3.35 2h3uA1 VAL 569 H 0.13 0.13 0.06 -0.55 8.24 8.01 2h3uA1 VAL 569 HA 0.12 0.27 0.68 -0.75 4.13 4.44 2h3uA1 VAL 569 HB -0.08 0.01 0.11 -0.04 2.12 2.12 2h3uA1 VAL 569 HG13 -0.09 0.02 -0.03 -0.04 0.97 0.83 2h3uA1 VAL 569 HG23 0.03 -0.02 -0.07 -0.04 0.95 0.85 2h3uA1 VAL 570 H 0.12 0.10 -0.14 -0.55 8.24 7.77 2h3uA1 VAL 570 HA -0.04 0.26 0.70 -0.75 4.13 4.30 2h3uA1 VAL 570 HB -0.24 -0.08 -0.08 -0.04 2.12 1.68 2h3uA1 VAL 570 HG13 -0.59 0.00 -0.20 -0.04 0.97 0.14 2h3uA1 VAL 570 HG23 -0.08 -0.00 -0.37 -0.04 0.95 0.45 2h3uA1 PRO 571 HA -0.02 0.09 0.37 -0.51 4.44 4.37 2h3uA1 PRO 571 HB2 0.04 -0.01 0.04 -0.04 2.28 2.31 2h3uA1 PRO 571 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 2h3uA1 PRO 571 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 2h3uA1 PRO 571 HG3 -0.09 0.07 0.03 -0.04 2.03 2.01 2h3uA1 PRO 571 HD2 0.08 0.08 0.14 -0.04 3.68 3.93 2h3uA1 PRO 571 HD3 -0.01 0.23 0.16 -0.04 3.65 3.98 2h3uA1 ASP 572 H 0.12 0.09 -0.27 -0.55 8.40 7.79 2h3uA1 ASP 572 HA 0.05 0.19 0.81 -0.75 4.63 4.92 2h3uA1 ASP 572 HB2 0.05 0.02 0.16 -0.04 2.71 2.90 2h3uA1 ASP 572 HB3 0.06 -0.04 0.01 -0.04 2.70 2.69 2h3uA1 GLY 573 H 0.09 0.40 -0.38 -0.55 8.43 7.99 2h3uA1 GLY 573 HA2 0.11 0.24 1.10 -0.51 4.01 4.95 2h3uA1 GLY 573 HA3 0.09 -0.01 0.37 -0.51 4.01 3.95 2h3uA1 TYR 574 H 0.27 0.76 0.46 -0.55 8.29 9.24 2h3uA1 TYR 574 HA 0.00 0.34 1.16 -0.75 4.56 5.30 2h3uA1 TYR 574 HB2 0.09 -0.05 0.18 -0.04 3.06 3.24 2h3uA1 TYR 574 HB3 0.04 -0.03 0.09 -0.04 2.98 3.04 2h3uA1 TYR 574 HD2 0.09 0.09 -0.03 -0.04 7.15 7.26 2h3uA1 TYR 574 HE2 0.13 0.01 -0.23 -0.04 6.85 6.71 2h3uA1 GLY 575 H 0.06 0.40 0.29 -0.55 8.43 8.64 2h3uA1 GLY 575 HA2 0.27 0.28 0.99 -0.51 4.01 5.05 2h3uA1 GLY 575 HA3 0.01 0.15 0.15 -0.51 4.01 3.81 2h3uA1 ILE 576 H 0.17 0.69 0.35 -0.55 8.25 8.91 2h3uA1 ILE 576 HA -0.01 0.37 1.31 -0.75 4.18 5.10 2h3uA1 ILE 576 HB 0.17 -0.05 0.12 -0.04 1.89 2.09 2h3uA1 ILE 576 HG12 0.05 0.03 0.01 -0.04 1.49 1.54 2h3uA1 ILE 576 HG13 0.12 -0.10 -0.40 -0.04 1.21 0.79 2h3uA1 ILE 576 HG23 0.20 0.01 -0.03 -0.04 0.93 1.07 2h3uA1 ILE 576 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 2h3uA1 CYS 577 H 0.07 0.45 0.43 -0.55 8.50 8.90 2h3uA1 CYS 577 HA 0.19 0.27 1.06 -0.75 4.58 5.35 2h3uA1 CYS 577 HB2 -0.06 -0.04 -0.21 -0.04 2.97 2.61 2h3uA1 CYS 577 HB3 0.04 0.27 -0.00 -0.04 2.97 3.24 2h3uA1 TYR 578 H -0.24 0.36 0.41 -0.55 8.29 8.27 2h3uA1 TYR 578 HA -0.07 0.33 0.92 -0.75 4.56 4.99 2h3uA1 TYR 578 HB2 -0.61 -0.04 -0.03 -0.04 3.06 2.34 2h3uA1 TYR 578 HB3 -0.27 0.03 -0.04 -0.04 2.98 2.65 2h3uA1 TYR 578 HD2 0.03 -0.02 -0.26 -0.04 7.15 6.85 2h3uA1 TYR 578 HE2 0.09 -0.03 -0.09 -0.04 6.85 6.77 2h3uA1 ASN 579 H -0.05 0.60 0.31 -0.55 8.53 8.84 2h3uA1 ASN 579 HA -0.06 0.13 0.78 -0.75 4.76 4.87 2h3uA1 ASN 579 HB2 -0.01 0.02 0.07 -0.04 2.88 2.92 2h3uA1 ASN 579 HB3 -0.00 -0.03 0.34 -0.04 2.79 3.05 2h3uA1 ASN 579 HD21 0.01 0.16 0.09 -0.04 7.03 7.24 2h3uA1 ASN 579 HD22 0.02 0.37 0.15 -0.04 7.74 8.24 2h3uA1 PRO 580 HA -0.06 0.04 0.69 -0.51 4.44 4.61 2h3uA1 PRO 580 HB2 0.04 -0.00 0.14 -0.04 2.28 2.42 2h3uA1 PRO 580 HB3 0.06 0.01 0.03 -0.04 2.02 2.08 2h3uA1 PRO 580 HG2 0.15 -0.01 0.01 -0.04 2.03 2.15 2h3uA1 PRO 580 HG3 0.36 0.04 -0.08 -0.04 2.03 2.30 2h3uA1 PRO 580 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 2h3uA1 PRO 580 HD3 -0.04 0.28 -0.15 -0.04 3.65 3.70 2h3uA1 MET 581 H -0.17 0.57 0.56 -0.55 8.47 8.88 2h3uA1 MET 581 HA -0.09 0.20 0.79 -0.75 4.52 4.67 2h3uA1 MET 581 HB2 -0.73 0.03 0.16 -0.04 2.15 1.57 2h3uA1 MET 581 HB3 -0.24 -0.14 0.21 -0.04 2.03 1.81 2h3uA1 MET 581 HG2 -0.30 0.11 0.01 -0.04 2.63 2.41 2h3uA1 MET 581 HG3 -0.49 -0.04 -0.01 -0.04 2.56 1.97 2h3uA1 MET 581 HE3 0.04 -0.01 -0.15 -0.04 2.10 1.94 2h3uA1 GLU 582 H -0.03 0.20 0.19 -0.55 8.60 8.41 2h3uA1 GLU 582 HA 0.02 0.03 0.50 -0.75 4.29 4.09 2h3uA1 GLU 582 HB2 0.02 0.07 0.15 -0.04 2.09 2.28 2h3uA1 GLU 582 HB3 0.04 0.00 0.16 -0.04 1.99 2.15 2h3uA1 GLU 582 HG2 0.03 0.06 0.01 -0.04 2.34 2.39 2h3uA1 GLU 582 HG3 0.05 -0.00 -0.14 -0.04 2.34 2.20 2h3uA1 ALA 583 H 0.06 0.10 0.00 -0.55 8.40 8.02 2h3uA1 ALA 583 HA 0.14 0.11 0.86 -0.75 4.34 4.70 2h3uA1 ALA 583 HB3 0.14 0.03 0.03 -0.04 1.41 1.57 2h3uA1 HIS 584 H -0.07 0.07 -0.20 -0.55 8.41 7.66 2h3uA1 HIS 584 HA 0.12 0.44 0.35 -0.75 4.63 4.78 2h3uA1 HIS 584 HB2 0.08 0.15 0.02 -0.04 3.26 3.47 2h3uA1 HIS 584 HB3 0.06 0.09 -0.19 -0.04 3.20 3.12 2h3uA1 HIS 584 HD2 0.06 -0.00 -0.33 -0.04 6.97 6.65 2h3uA1 HIS 584 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 2h3uA1 ILE 585 H 0.27 0.57 0.31 -0.55 8.25 8.85 2h3uA1 ILE 585 HA -0.12 0.16 1.15 -0.75 4.18 4.61 2h3uA1 ILE 585 HB -0.14 -0.04 0.12 -0.04 1.89 1.79 2h3uA1 ILE 585 HG12 -0.04 -0.05 -0.09 -0.04 1.49 1.26 2h3uA1 ILE 585 HG13 0.07 0.11 -0.24 -0.04 1.21 1.12 2h3uA1 ILE 585 HG23 -0.67 0.01 -0.27 -0.04 0.93 -0.04 2h3uA1 ILE 585 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.58 2h3uA1 ASN 586 H -0.06 0.56 0.29 -0.55 8.53 8.78 2h3uA1 ASN 586 HA 0.13 0.05 0.80 -0.75 4.76 4.99 2h3uA1 ASN 586 HB2 0.04 -0.03 0.28 -0.04 2.88 3.13 2h3uA1 ASN 586 HB3 0.10 0.02 -0.02 -0.04 2.79 2.85 2h3uA1 ASN 586 HD21 0.17 -0.10 -0.17 -0.04 7.03 6.89 2h3uA1 ASN 586 HD22 0.08 0.53 -0.04 -0.04 7.74 8.27 2h3uA1 PHE 587 H 0.25 0.63 0.45 -0.55 8.34 9.11 2h3uA1 PHE 587 HA 0.15 0.28 1.17 -0.75 4.62 5.46 2h3uA1 PHE 587 HB2 0.09 0.12 0.22 -0.04 3.15 3.54 2h3uA1 PHE 587 HB3 0.06 -0.00 0.01 -0.04 3.06 3.09 2h3uA1 PHE 587 HD2 0.07 0.06 -0.03 -0.04 7.28 7.35 2h3uA1 PHE 587 HE2 -0.54 -0.02 -0.09 -0.04 7.38 6.69 2h3uA1 PHE 587 HZ -0.39 -0.03 -0.09 -0.04 7.32 6.76 2h3uA1 SER 588 H 0.29 0.58 0.47 -0.55 8.46 9.25 2h3uA1 SER 588 HA 0.08 0.05 0.89 -0.75 4.49 4.75 2h3uA1 SER 588 HB2 0.08 -0.07 0.05 -0.04 3.95 3.97 2h3uA1 SER 588 HB3 0.20 0.03 -0.08 -0.04 3.93 4.04 2h3uA1 VAL 589 H 0.00 0.42 0.29 -0.55 8.24 8.40 2h3uA1 VAL 589 HA 0.02 0.28 1.11 -0.75 4.13 4.79 2h3uA1 VAL 589 HB 0.01 -0.05 0.18 -0.04 2.12 2.22 2h3uA1 VAL 589 HG13 0.09 -0.00 -0.04 -0.04 0.97 0.98 2h3uA1 VAL 589 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.71 2h3uA1 SER 590 H -0.01 0.53 0.43 -0.55 8.46 8.86 2h3uA1 SER 590 HA -0.07 0.31 1.26 -0.75 4.49 5.23 2h3uA1 SER 590 HB2 -0.15 -0.02 0.14 -0.04 3.95 3.87 2h3uA1 SER 590 HB3 -0.10 -0.05 0.01 -0.04 3.93 3.75 2h3uA1 ALA 591 H -0.19 0.45 0.47 -0.55 8.40 8.59 2h3uA1 ALA 591 HA -0.36 0.30 0.75 -0.75 4.34 4.27 2h3uA1 ALA 591 HB3 -0.23 -0.02 -0.07 -0.04 1.41 1.05 2h3uA1 TYR 592 H -0.12 0.30 0.27 -0.55 8.29 8.20 2h3uA1 TYR 592 HA -0.01 0.35 1.19 -0.75 4.56 5.34 2h3uA1 TYR 592 HB2 -0.02 0.21 0.31 -0.04 3.06 3.52 2h3uA1 TYR 592 HB3 0.01 -0.15 0.13 -0.04 2.98 2.93 2h3uA1 TYR 592 HD2 0.03 0.13 0.02 -0.04 7.15 7.29 2h3uA1 TYR 592 HE2 0.13 0.02 -0.23 -0.04 6.85 6.73 2h3uA1 ASN 593 H 0.11 0.85 0.34 -0.55 8.53 9.28 2h3uA1 ASN 593 HA 0.03 0.11 0.40 -0.75 4.76 4.54 2h3uA1 ASN 593 HB2 0.04 0.04 0.15 -0.04 2.88 3.06 2h3uA1 ASN 593 HB3 0.02 -0.05 0.07 -0.04 2.79 2.79 2h3uA1 ASN 593 HD21 -0.00 -0.03 -0.20 -0.04 7.03 6.77 2h3uA1 ASN 593 HD22 0.02 0.36 0.07 -0.04 7.74 8.15 2h3uA1 SER 594 H 0.09 0.10 -0.24 -0.55 8.46 7.87 2h3uA1 SER 594 HA 0.02 0.04 0.38 -0.75 4.49 4.18 2h3uA1 SER 594 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.96 2h3uA1 SER 594 HB3 0.01 -0.00 0.09 -0.04 3.93 3.99 2h3uA1 CYS 595 H 0.06 0.45 -0.45 -0.55 8.50 8.02 2h3uA1 CYS 595 HA 0.03 0.08 0.91 -0.75 4.58 4.84 2h3uA1 CYS 595 HB2 0.05 0.04 -0.05 -0.04 2.97 2.96 2h3uA1 CYS 595 HB3 0.03 0.15 0.27 -0.04 2.97 3.38 2h3uA1 ALA 596 H 0.02 0.17 0.10 -0.55 8.40 8.14 2h3uA1 ALA 596 HA 0.02 0.16 0.40 -0.75 4.34 4.17 2h3uA1 ALA 596 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 2h3uA1 GLU 597 H 0.04 -0.01 -0.33 -0.55 8.60 7.76 2h3uA1 GLU 597 HA 0.08 0.09 0.43 -0.75 4.29 4.13 2h3uA1 GLU 597 HB2 0.07 -0.02 0.01 -0.04 2.09 2.11 2h3uA1 GLU 597 HB3 0.18 0.05 0.06 -0.04 1.99 2.24 2h3uA1 GLU 597 HG2 0.06 0.01 0.02 -0.04 2.34 2.39 2h3uA1 GLU 597 HG3 0.08 0.04 0.02 -0.04 2.34 2.44 2h3uA1 THR 598 H 0.03 0.46 -0.35 -0.55 8.28 7.88 2h3uA1 THR 598 HA 0.21 0.19 0.98 -0.75 4.39 5.01 2h3uA1 THR 598 HB -0.70 -0.08 -0.04 -0.04 4.32 3.46 2h3uA1 THR 598 HG23 -0.13 -0.01 -0.24 -0.04 1.22 0.81 2h3uA1 ASN 599 H 0.29 0.22 0.02 -0.55 8.53 8.50 2h3uA1 ASN 599 HA 0.03 0.14 0.59 -0.75 4.76 4.77 2h3uA1 ASN 599 HB2 0.04 0.26 -0.19 -0.04 2.88 2.95 2h3uA1 ASN 599 HB3 0.06 -0.04 0.03 -0.04 2.79 2.80 2h3uA1 ASN 599 HD21 0.02 -0.03 0.00 -0.04 7.03 6.98 2h3uA1 ASN 599 HD22 0.02 0.19 0.03 -0.04 7.74 7.94 2h3uA1 ALA 600 H 0.03 0.25 -0.01 -0.55 8.40 8.12 2h3uA1 ALA 600 HA 0.20 0.11 0.25 -0.75 4.34 4.15 2h3uA1 ALA 600 HB3 0.00 0.07 -0.13 -0.04 1.41 1.31 2h3uA1 ALA 601 H -0.03 0.14 -0.14 -0.55 8.40 7.82 2h3uA1 ALA 601 HA -0.21 0.08 0.36 -0.75 4.34 3.82 2h3uA1 ALA 601 HB3 -0.11 0.03 0.03 -0.04 1.41 1.31 2h3uA1 ARG 602 H -0.03 0.09 -0.31 -0.55 8.46 7.66 2h3uA1 ARG 602 HA 0.10 0.04 0.38 -0.75 4.34 4.10 2h3uA1 ARG 602 HB2 0.04 -0.03 0.04 -0.04 1.90 1.91 2h3uA1 ARG 602 HB3 0.01 0.13 0.05 -0.04 1.80 1.95 2h3uA1 ARG 602 HG2 -0.07 -0.00 -0.16 -0.04 1.67 1.40 2h3uA1 ARG 602 HG3 0.20 -0.03 0.01 -0.04 1.67 1.80 2h3uA1 ARG 602 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 2h3uA1 ARG 602 HD3 -0.20 0.06 -0.06 -0.04 3.22 2.97 2h3uA1 MET 603 H 0.02 0.55 -0.12 -0.55 8.47 8.38 2h3uA1 MET 603 HA -0.13 0.06 0.38 -0.75 4.52 4.08 2h3uA1 MET 603 HB2 -0.32 0.03 0.07 -0.04 2.15 1.89 2h3uA1 MET 603 HB3 -0.07 0.07 0.11 -0.04 2.03 2.10 2h3uA1 MET 603 HG2 -0.86 0.02 -0.04 -0.04 2.63 1.71 2h3uA1 MET 603 HG3 -0.24 -0.03 -0.20 -0.04 2.56 2.04 2h3uA1 MET 603 HE3 -0.47 0.01 -0.02 -0.04 2.10 1.57 2h3uA1 ALA 604 H -0.08 0.61 -0.16 -0.55 8.40 8.22 2h3uA1 ALA 604 HA -0.11 0.00 0.33 -0.75 4.34 3.81 2h3uA1 ALA 604 HB3 -0.07 0.03 0.02 -0.04 1.41 1.34 2h3uA1 HIS 605 H -0.07 0.57 -0.17 -0.55 8.41 8.18 2h3uA1 HIS 605 HA 0.03 -0.02 0.44 -0.75 4.63 4.32 2h3uA1 HIS 605 HB2 0.11 0.14 0.18 -0.04 3.26 3.65 2h3uA1 HIS 605 HB3 -0.02 -0.05 0.00 -0.04 3.20 3.10 2h3uA1 HIS 605 HD2 0.04 -0.06 -0.05 -0.04 6.97 6.86 2h3uA1 HIS 605 HE1 0.03 -0.04 -0.06 -0.04 7.75 7.63 2h3uA1 TYR 606 H 0.34 0.65 -0.07 -0.55 8.29 8.66 2h3uA1 TYR 606 HA 0.00 0.00 0.43 -0.75 4.56 4.25 2h3uA1 TYR 606 HB2 -0.06 0.12 0.12 -0.04 3.06 3.21 2h3uA1 TYR 606 HB3 -0.04 -0.05 0.01 -0.04 2.98 2.86 2h3uA1 TYR 606 HD2 -0.02 0.13 0.04 -0.04 7.15 7.26 2h3uA1 TYR 606 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.69 2h3uA1 LEU 607 H 0.03 0.53 -0.29 -0.55 8.37 8.09 2h3uA1 LEU 607 HA -0.06 0.03 0.45 -0.75 4.35 4.01 2h3uA1 LEU 607 HB2 -0.18 0.03 0.04 -0.04 1.64 1.49 2h3uA1 LEU 607 HB3 -0.23 0.12 0.14 -0.04 1.64 1.63 2h3uA1 LEU 607 HG -0.62 -0.03 -0.30 -0.04 1.64 0.64 2h3uA1 LEU 607 HD13 -0.25 -0.02 -0.07 -0.04 0.93 0.54 2h3uA1 LEU 607 HD23 -0.94 -0.00 -0.07 -0.04 0.89 -0.17 2h3uA1 GLU 608 H 0.01 0.63 -0.07 -0.55 8.60 8.63 2h3uA1 GLU 608 HA 0.22 -0.02 0.41 -0.75 4.29 4.15 2h3uA1 GLU 608 HB2 0.23 -0.01 0.10 -0.04 2.09 2.38 2h3uA1 GLU 608 HB3 0.13 0.17 0.21 -0.04 1.99 2.47 2h3uA1 GLU 608 HG2 0.09 0.01 -0.28 -0.04 2.34 2.12 2h3uA1 GLU 608 HG3 0.32 -0.09 0.03 -0.04 2.34 2.56 2h3uA1 LYS 609 H 0.02 0.55 -0.19 -0.55 8.42 8.25 2h3uA1 LYS 609 HA -0.00 -0.01 0.42 -0.75 4.32 3.97 2h3uA1 LYS 609 HB2 -0.09 0.05 0.09 -0.04 1.87 1.89 2h3uA1 LYS 609 HB3 -0.09 0.11 0.06 -0.04 1.79 1.83 2h3uA1 LYS 609 HG2 -0.13 0.02 -0.02 -0.04 1.46 1.28 2h3uA1 LYS 609 HG3 -0.06 -0.00 -0.08 -0.04 1.46 1.27 2h3uA1 LYS 609 HD2 -0.04 -0.09 0.08 -0.04 1.69 1.60 2h3uA1 LYS 609 HD3 -0.07 -0.00 0.01 -0.04 1.68 1.58 2h3uA1 LYS 609 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.86 2h3uA1 LYS 609 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.87 2h3uA1 ALA 610 H 0.01 0.53 -0.23 -0.55 8.40 8.16 2h3uA1 ALA 610 HA 0.04 0.03 0.45 -0.75 4.34 4.10 2h3uA1 ALA 610 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 2h3uA1 LEU 611 H 0.01 0.57 -0.16 -0.55 8.37 8.24 2h3uA1 LEU 611 HA 0.16 0.02 0.38 -0.75 4.35 4.16 2h3uA1 LEU 611 HB2 -0.10 0.17 0.16 -0.04 1.64 1.82 2h3uA1 LEU 611 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.45 2h3uA1 LEU 611 HG -0.19 0.10 0.03 -0.04 1.64 1.54 2h3uA1 LEU 611 HD13 -0.89 -0.02 -0.08 -0.04 0.93 -0.10 2h3uA1 LEU 611 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.88 2h3uA1 LEU 612 H 0.18 0.50 -0.14 -0.55 8.37 8.35 2h3uA1 LEU 612 HA 0.30 0.01 0.43 -0.75 4.35 4.34 2h3uA1 LEU 612 HB2 0.00 0.09 0.14 -0.04 1.64 1.84 2h3uA1 LEU 612 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.53 2h3uA1 LEU 612 HG 0.02 0.18 0.08 -0.04 1.64 1.88 2h3uA1 LEU 612 HD13 -0.46 -0.02 -0.04 -0.04 0.93 0.37 2h3uA1 LEU 612 HD23 -0.34 -0.03 -0.01 -0.04 0.89 0.47 2h3uA1 ASP 613 H 0.07 0.66 -0.15 -0.55 8.40 8.44 2h3uA1 ASP 613 HA 0.04 -0.01 0.41 -0.75 4.63 4.32 2h3uA1 ASP 613 HB2 0.05 0.12 0.15 -0.04 2.71 2.99 2h3uA1 ASP 613 HB3 0.05 -0.03 -0.02 -0.04 2.70 2.66 2h3uA1 MET 614 H 0.14 0.50 -0.30 -0.55 8.47 8.26 2h3uA1 MET 614 HA 0.16 0.04 0.49 -0.75 4.52 4.46 2h3uA1 MET 614 HB2 0.06 0.13 0.13 -0.04 2.15 2.43 2h3uA1 MET 614 HB3 -0.06 -0.07 -0.02 -0.04 2.03 1.84 2h3uA1 MET 614 HG2 0.18 -0.05 -0.02 -0.04 2.63 2.69 2h3uA1 MET 614 HG3 0.11 0.12 0.02 -0.04 2.56 2.77 2h3uA1 MET 614 HE3 -0.82 -0.01 -0.05 -0.04 2.10 1.18 2h3uA1 ARG 615 H 0.20 0.43 -0.22 -0.55 8.46 8.32 2h3uA1 ARG 615 HA -0.04 0.02 0.37 -0.75 4.34 3.94 2h3uA1 ARG 615 HB2 -0.66 -0.00 0.06 -0.04 1.90 1.25 2h3uA1 ARG 615 HB3 -0.16 0.14 0.14 -0.04 1.80 1.88 2h3uA1 ARG 615 HG2 -0.57 0.00 -0.26 -0.04 1.67 0.81 2h3uA1 ARG 615 HG3 -2.47 -0.04 -0.01 -0.04 1.67 -0.89 2h3uA1 ARG 615 HD2 -0.78 -0.01 -0.05 -0.04 3.22 2.33 2h3uA1 ARG 615 HD3 -1.56 -0.04 -0.07 -0.04 3.22 1.52 2h3uA1 THR 616 H 0.02 0.53 -0.16 -0.55 8.28 8.12 2h3uA1 THR 616 HA -0.03 0.00 0.38 -0.75 4.39 3.99 2h3uA1 THR 616 HB 0.03 0.12 0.14 -0.04 4.32 4.57 2h3uA1 THR 616 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.08 2h3uA1 LEU 617 H 0.10 0.51 -0.25 -0.55 8.37 8.18 2h3uA1 LEU 617 HA 0.14 0.00 0.36 -0.75 4.35 4.09 2h3uA1 LEU 617 HB2 0.13 0.05 0.10 -0.04 1.64 1.89 2h3uA1 LEU 617 HB3 0.16 0.10 0.13 -0.04 1.64 2.00 2h3uA1 LEU 617 HG 0.17 -0.01 -0.29 -0.04 1.64 1.47 2h3uA1 LEU 617 HD13 0.16 0.05 0.04 -0.04 0.93 1.13 2h3uA1 LEU 617 HD23 0.20 -0.03 -0.22 -0.04 0.89 0.79 2h3uA1 LEU 618 H 0.20 0.45 -0.21 -0.55 8.37 8.26 2h3uA1 LEU 618 HA 0.17 0.07 0.42 -0.75 4.35 4.26 2h3uA1 LEU 618 HB2 0.46 0.06 0.07 -0.04 1.64 2.20 2h3uA1 LEU 618 HB3 0.20 -0.03 -0.03 -0.04 1.64 1.74 2h3uA1 LEU 618 HG 0.23 0.09 0.04 -0.04 1.64 1.96 2h3uA1 LEU 618 HD13 0.34 -0.03 -0.09 -0.04 0.93 1.12 2h3uA1 LEU 618 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.91 2h3uA1 GLN 619 H 0.11 0.53 -0.21 -0.55 8.47 8.35 2h3uA1 GLN 619 HA 0.09 0.02 0.43 -0.75 4.36 4.14 2h3uA1 GLN 619 HB2 -0.01 0.09 0.12 -0.04 2.15 2.32 2h3uA1 GLN 619 HB3 0.00 -0.07 -0.03 -0.04 2.02 1.88 2h3uA1 GLN 619 HG2 0.09 -0.06 -0.00 -0.04 2.40 2.39 2h3uA1 GLN 619 HG3 0.04 0.08 0.01 -0.04 2.39 2.48 2h3uA1 GLN 619 HE21 -0.14 -0.04 -0.05 -0.04 6.97 6.70 2h3uA1 GLN 619 HE22 -0.08 -0.02 -0.04 -0.04 7.69 7.51 2h3uA1 ASN 620 H 0.01 0.44 -0.31 -0.55 8.53 8.12 2h3uA1 ASN 620 HA -0.14 -0.02 0.43 -0.75 4.76 4.28 2h3uA1 ASN 620 HB2 -0.09 0.18 0.09 -0.04 2.88 3.02 2h3uA1 ASN 620 HB3 -0.47 -0.12 0.05 -0.04 2.79 2.21 2h3uA1 ASN 620 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.85 2h3uA1 ASN 620 HD22 0.00 -0.05 -0.03 -0.04 7.74 7.63 2h3uA1 HIS 621 H 0.06 0.25 -0.77 -0.55 8.41 7.39 2h3uA1 HIS 621 HA 0.03 0.14 0.80 -0.75 4.63 4.84 2h3uA1 HIS 621 HB2 0.04 0.02 0.11 -0.04 3.26 3.39 2h3uA1 HIS 621 HB3 0.03 -0.04 0.07 -0.04 3.20 3.21 2h3uA1 HIS 621 HD2 0.05 0.27 -0.10 -0.04 6.97 7.15 2h3uA1 HIS 621 HE1 0.02 -0.09 -0.03 -0.04 7.75 7.61 2h3uA1 PRO 622 HA 0.05 0.01 0.43 -0.51 4.44 4.42 2h3uA1 PRO 622 HB2 0.02 0.10 -0.09 -0.04 2.28 2.27 2h3uA1 PRO 622 HB3 0.02 -0.08 0.06 -0.04 2.02 1.99 2h3uA1 PRO 622 HG2 0.01 -0.05 0.02 -0.04 2.03 1.97 2h3uA1 PRO 622 HG3 0.02 0.10 0.05 -0.04 2.03 2.15 2h3uA1 PRO 622 HD2 0.02 0.04 0.03 -0.04 3.68 3.73 2h3uA1 PRO 622 HD3 -0.02 0.22 -0.45 -0.04 3.65 3.36 2h3uA1 ARG 623 H 0.02 0.02 0.15 -0.55 8.46 8.10 2h3uA1 ARG 623 HA 0.03 0.15 0.61 -0.75 4.34 4.38 2h3uA1 ARG 623 HB2 0.00 -0.08 0.20 -0.04 1.90 1.98 2h3uA1 ARG 623 HB3 0.01 -0.05 0.00 -0.04 1.80 1.72 2h3uA1 ARG 623 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 2h3uA1 ARG 623 HG3 0.02 0.08 0.03 -0.04 1.67 1.76 2h3uA1 ARG 623 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.12 2h3uA1 ARG 623 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 2h3uA1 ALA 624 H 0.01 0.02 0.08 -0.55 8.40 7.96 2h3uA1 ALA 624 HA 0.01 -0.06 0.38 -0.75 4.34 3.91 2h3uA1 ALA 624 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 2h3uA1 LYS 625 H 0.01 0.01 0.16 -0.55 8.42 8.04 2h3uA1 LYS 625 HA 0.01 -0.01 0.21 -0.75 4.32 3.77 2h3uA1 LYS 625 HB2 0.01 0.25 -0.06 -0.04 1.87 2.03 2h3uA1 LYS 625 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 2h3uA1 LYS 625 HG2 0.01 -0.00 -0.06 -0.04 1.46 1.36 2h3uA1 LYS 625 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 2h3uA1 LYS 625 HD2 0.01 -0.08 -0.14 -0.04 1.69 1.43 2h3uA1 LYS 625 HD3 0.01 0.09 -0.39 -0.04 1.68 1.34 2h3uA1 LYS 625 HE2 0.00 0.01 -0.06 -0.04 2.99 2.91 2h3uA1 LYS 625 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92