============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 5 1.000 19.874 68.542 38.278 -99.200 -91.000 PHE 52 1.000 26.808 74.313 54.804 -99.200 -91.000 TYR 60 0.840 9.870 93.543 50.734 -99.200 -91.000 TYR 63 0.840 13.474 97.401 46.178 -99.200 -91.000 HIS 78 0.900 27.667 86.449 43.401 -99.200 -91.000 TYR 83 0.840 28.638 81.913 49.352 -99.200 -91.000 PHE 94 1.000 8.974 82.897 55.514 -99.200 -91.000 TYR 99 0.840 4.733 90.688 58.434 -99.200 -91.000 PHE 112 1.000 17.598 95.426 44.778 -99.200 -91.000 HIS 114 0.900 16.973 90.411 35.421 -99.200 -91.000 PHE 123 1.000 7.554 83.292 39.448 -99.200 -91.000 TYR 168 0.840 -7.515 72.716 47.822 -99.200 -91.000 TYR 174 0.840 -3.670 75.273 36.271 -99.200 -91.000 PHE 184 1.000 9.680 80.637 34.973 -99.200 -91.000 HIS 187 0.900 9.772 74.218 37.483 -99.200 -91.000 TYR 199 0.840 8.321 67.002 63.686 -99.200 -91.000 PHE 201 1.000 7.979 65.371 59.077 -99.200 -91.000 HIS 222 0.900 14.967 75.319 47.275 -99.200 -91.000 PHE 224 1.000 11.561 78.946 49.727 -99.200 -91.000 HIS 228 0.900 15.383 68.532 62.063 -99.200 -91.000 PHE 232 1.000 18.512 67.605 55.166 -99.200 -91.000 PHE 243 1.000 16.611 68.518 50.723 -99.200 -91.000 TYR 248 0.840 22.248 77.968 59.715 -99.200 -91.000 TYR 251 0.840 14.898 74.008 64.876 -99.200 -91.000 TYR 257 0.840 22.865 68.487 69.838 -99.200 -91.000 TYR 271 0.840 25.204 60.948 78.906 -99.200 -91.000 PHE 272 1.000 26.599 68.752 73.355 -99.200 -91.000 TYR 282 0.840 33.503 73.971 73.463 -99.200 -91.000 HIS 302 0.900 24.820 69.491 66.776 -99.200 -91.000 TRP 305 1.040 30.518 71.083 61.868 -99.200 -91.000 TRP6 305 1.020 32.053 70.298 60.243 -99.200 -91.000 TRP 324 1.040 13.631 52.560 47.894 -99.200 -91.000 TRP6 324 1.020 11.928 54.094 48.481 -99.200 -91.000 HIS 334 0.900 6.937 62.536 65.146 -99.200 -91.000 TYR 338 0.840 5.586 53.160 60.681 -99.200 -91.000 TYR 341 0.840 9.500 53.747 54.739 -99.200 -91.000 HIS 347 0.900 1.498 58.852 46.305 -99.200 -91.000 TYR 348 0.840 4.750 49.531 41.880 -99.200 -91.000 PHE 350 1.000 7.444 60.223 41.574 -99.200 -91.000 PHE 354 1.000 10.906 59.086 37.616 -99.200 -91.000 PHE 364 1.000 21.031 42.964 53.137 -99.200 -91.000 TRP 373 1.040 11.766 49.316 50.670 -99.200 -91.000 TRP6 373 1.020 13.752 48.284 51.437 -99.200 -91.000 PHE 390 1.000 9.612 29.990 31.514 -99.200 -91.000 HIS 396 0.900 13.184 35.260 47.600 -99.200 -91.000 PHE 399 1.000 10.847 39.111 45.499 -99.200 -91.000 TYR 405 0.840 13.022 26.600 34.900 -99.200 -91.000 TYR 410 0.840 18.114 43.719 41.843 -99.200 -91.000 PHE 412 1.000 12.615 37.053 41.731 -99.200 -91.000 PHE 421 1.000 16.075 32.168 46.790 -99.200 -91.000 TYR 434 0.840 17.812 27.935 35.565 -99.200 -91.000 TYR 441 0.840 12.364 39.490 36.286 -99.200 -91.000 PHE 443 1.000 15.995 41.559 27.115 -99.200 -91.000 PHE 451 1.000 17.366 35.947 23.922 -99.200 -91.000 HIS 495 0.900 14.272 46.464 15.016 -99.200 -91.000 TYR 500 0.840 8.476 52.729 17.177 -99.200 -91.000 PHE 514 1.000 29.024 61.456 15.422 -99.200 -91.000 PHE 522 1.000 27.239 62.129 24.837 -99.200 -91.000 PHE 525 1.000 23.343 64.775 19.403 -99.200 -91.000 PHE 528 1.000 8.409 57.558 21.678 -99.200 -91.000 TYR 536 0.840 21.756 52.028 36.100 -99.200 -91.000 PHE 564 1.000 17.729 64.611 32.674 -99.200 -91.000 TYR 566 0.840 22.249 70.718 29.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iq8B1 LYS 6 HA 0.13 0.04 0.12 -0.75 4.32 3.85 1iq8B1 LYS 6 HB2 0.02 -0.02 -0.07 -0.04 1.87 1.76 1iq8B1 LYS 6 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 1iq8B1 LYS 6 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 1iq8B1 LYS 6 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1iq8B1 LYS 6 HD2 0.05 -0.02 0.03 -0.04 1.69 1.70 1iq8B1 LYS 6 HD3 0.07 0.04 0.05 -0.04 1.68 1.80 1iq8B1 LYS 6 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1iq8B1 LYS 6 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 1iq8B1 MET 7 H 0.02 0.26 0.08 -0.55 8.47 8.28 1iq8B1 MET 7 HA 0.00 0.01 0.47 -0.75 4.52 4.26 1iq8B1 MET 7 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 1iq8B1 MET 7 HB3 0.00 -0.03 0.08 -0.04 2.03 2.04 1iq8B1 MET 7 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 1iq8B1 MET 7 HG3 -0.00 0.07 0.03 -0.04 2.56 2.62 1iq8B1 MET 7 HE3 -0.02 0.02 -0.10 -0.04 2.10 1.95 1iq8B1 LEU 8 H 0.01 0.20 -0.10 -0.55 8.37 7.93 1iq8B1 LEU 8 HA -0.03 0.32 1.01 -0.75 4.35 4.90 1iq8B1 LEU 8 HB2 -0.02 -0.11 -0.09 -0.04 1.64 1.38 1iq8B1 LEU 8 HB3 -0.02 0.03 0.07 -0.04 1.64 1.67 1iq8B1 LEU 8 HG -0.07 -0.03 -0.11 -0.04 1.64 1.38 1iq8B1 LEU 8 HD13 -0.06 0.03 -0.25 -0.04 0.93 0.60 1iq8B1 LEU 8 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70 1iq8B1 LYS 9 H -0.07 0.51 0.33 -0.55 8.42 8.63 1iq8B1 LYS 9 HA -0.58 0.21 0.95 -0.75 4.32 4.15 1iq8B1 LYS 9 HB2 -0.16 -0.07 0.10 -0.04 1.87 1.70 1iq8B1 LYS 9 HB3 -0.47 -0.03 -0.02 -0.04 1.79 1.24 1iq8B1 LYS 9 HG2 -0.32 0.06 -0.08 -0.04 1.46 1.07 1iq8B1 LYS 9 HG3 -0.08 0.06 -0.30 -0.04 1.46 1.09 1iq8B1 LYS 9 HD2 -0.04 -0.05 -0.08 -0.04 1.69 1.48 1iq8B1 LYS 9 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.51 1iq8B1 LYS 9 HE2 0.05 0.08 -0.07 -0.04 2.99 3.01 1iq8B1 LYS 9 HE3 0.07 -0.06 -0.05 -0.04 2.99 2.90 1iq8B1 PHE 10 H -0.40 0.23 0.15 -0.55 8.34 7.77 1iq8B1 PHE 10 HA -0.09 0.34 0.93 -0.75 4.62 5.04 1iq8B1 PHE 10 HB2 -0.09 -0.03 -0.24 -0.04 3.15 2.75 1iq8B1 PHE 10 HB3 -0.05 0.19 0.09 -0.04 3.06 3.25 1iq8B1 PHE 10 HD2 -0.01 0.11 -0.20 -0.04 7.28 7.14 1iq8B1 PHE 10 HE2 0.00 0.02 -0.27 -0.04 7.38 7.09 1iq8B1 PHE 10 HZ -0.02 -0.03 -0.18 -0.04 7.32 7.05 1iq8B1 GLU 11 H -0.40 0.40 0.26 -0.55 8.60 8.32 1iq8B1 GLU 11 HA 0.00 0.21 0.85 -0.75 4.29 4.61 1iq8B1 GLU 11 HB2 -0.02 -0.04 -0.23 -0.04 2.09 1.76 1iq8B1 GLU 11 HB3 -0.12 -0.05 0.00 -0.04 1.99 1.78 1iq8B1 GLU 11 HG2 -0.13 0.23 -0.09 -0.04 2.34 2.31 1iq8B1 GLU 11 HG3 -0.02 0.08 -0.14 -0.04 2.34 2.22 1iq8B1 ILE 12 H -0.28 0.20 0.13 -0.55 8.25 7.74 1iq8B1 ILE 12 HA -0.28 0.10 0.67 -0.75 4.18 3.92 1iq8B1 ILE 12 HB -0.31 -0.01 0.10 -0.04 1.89 1.63 1iq8B1 ILE 12 HG12 -0.12 0.02 -0.10 -0.04 1.49 1.24 1iq8B1 ILE 12 HG13 -0.16 -0.05 -0.07 -0.04 1.21 0.89 1iq8B1 ILE 12 HG23 -0.15 0.02 -0.18 -0.04 0.93 0.58 1iq8B1 ILE 12 HD13 -0.17 0.03 -0.05 -0.04 0.88 0.65 1iq8B1 LYS 13 H -0.15 0.84 0.55 -0.55 8.42 9.11 1iq8B1 LYS 13 HA -0.09 0.11 0.83 -0.75 4.32 4.41 1iq8B1 LYS 13 HB2 -0.08 0.07 0.03 -0.04 1.87 1.85 1iq8B1 LYS 13 HB3 -0.06 -0.06 0.03 -0.04 1.79 1.66 1iq8B1 LYS 13 HG2 -0.08 -0.03 -0.09 -0.04 1.46 1.22 1iq8B1 LYS 13 HG3 -0.13 0.01 -0.17 -0.04 1.46 1.13 1iq8B1 LYS 13 HD2 -0.07 -0.05 -0.20 -0.04 1.69 1.32 1iq8B1 LYS 13 HD3 -0.08 0.04 -0.34 -0.04 1.68 1.26 1iq8B1 LYS 13 HE2 -0.05 0.01 -0.08 -0.04 2.99 2.83 1iq8B1 LYS 13 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1iq8B1 ALA 14 H -0.09 0.38 0.38 -0.55 8.40 8.53 1iq8B1 ALA 14 HA -0.01 0.15 0.58 -0.75 4.34 4.30 1iq8B1 ALA 14 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.33 1iq8B1 ARG 15 H 0.01 0.30 0.22 -0.55 8.46 8.44 1iq8B1 ARG 15 HA -0.05 0.04 0.69 -0.75 4.34 4.26 1iq8B1 ARG 15 HB2 -0.06 0.27 0.12 -0.04 1.90 2.18 1iq8B1 ARG 15 HB3 -0.08 -0.01 -0.22 -0.04 1.80 1.45 1iq8B1 ARG 15 HG2 -0.02 -0.13 -0.01 -0.04 1.67 1.47 1iq8B1 ARG 15 HG3 -0.04 0.01 -0.18 -0.04 1.67 1.42 1iq8B1 ARG 15 HD2 -0.16 -0.02 -0.05 -0.04 3.22 2.94 1iq8B1 ARG 15 HD3 -0.28 -0.03 -0.01 -0.04 3.22 2.86 1iq8B1 ASP 16 H -0.07 0.69 0.06 -0.55 8.40 8.53 1iq8B1 ASP 16 HA -0.02 0.08 0.62 -0.75 4.63 4.56 1iq8B1 ASP 16 HB2 -0.07 0.23 -0.11 -0.04 2.71 2.73 1iq8B1 ASP 16 HB3 -0.15 -0.11 0.04 -0.04 2.70 2.43 1iq8B1 GLY 17 H 0.03 0.16 0.19 -0.55 8.43 8.26 1iq8B1 GLY 17 HA2 0.19 0.04 0.34 -0.51 4.01 4.06 1iq8B1 GLY 17 HA3 -0.21 -0.03 0.60 -0.51 4.01 3.86 1iq8B1 ALA 18 H -0.01 0.25 0.23 -0.55 8.40 8.32 1iq8B1 ALA 18 HA -0.02 0.15 0.55 -0.75 4.34 4.27 1iq8B1 ALA 18 HB3 0.01 0.03 -0.05 -0.04 1.41 1.35 1iq8B1 GLY 19 H -0.13 0.10 -0.20 -0.55 8.43 7.65 1iq8B1 GLY 19 HA2 -0.06 0.10 0.62 -0.51 4.01 4.15 1iq8B1 GLY 19 HA3 -0.11 -0.05 0.33 -0.51 4.01 3.67 1iq8B1 ARG 20 H -0.03 0.24 0.19 -0.55 8.46 8.31 1iq8B1 ARG 20 HA -0.06 0.06 0.75 -0.75 4.34 4.34 1iq8B1 ARG 20 HB2 -0.07 0.03 0.05 -0.04 1.90 1.87 1iq8B1 ARG 20 HB3 -0.06 0.15 -0.29 -0.04 1.80 1.56 1iq8B1 ARG 20 HG2 0.03 -0.09 -0.05 -0.04 1.67 1.52 1iq8B1 ARG 20 HG3 0.03 -0.08 -0.31 -0.04 1.67 1.28 1iq8B1 ARG 20 HD2 0.03 -0.00 -0.14 -0.04 3.22 3.07 1iq8B1 ARG 20 HD3 -0.04 0.16 -0.17 -0.04 3.22 3.14 1iq8B1 ILE 21 H -0.06 0.58 0.28 -0.55 8.25 8.49 1iq8B1 ILE 21 HA -0.03 0.43 1.06 -0.75 4.18 4.88 1iq8B1 ILE 21 HB -0.05 -0.12 0.19 -0.04 1.89 1.87 1iq8B1 ILE 21 HG12 -0.04 0.08 0.07 -0.04 1.49 1.57 1iq8B1 ILE 21 HG13 -0.05 -0.09 -0.14 -0.04 1.21 0.90 1iq8B1 ILE 21 HG23 -0.05 0.02 -0.03 -0.04 0.93 0.83 1iq8B1 ILE 21 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 1iq8B1 GLY 22 H -0.02 0.37 0.25 -0.55 8.43 8.48 1iq8B1 GLY 22 HA2 -0.25 0.18 1.22 -0.51 4.01 4.65 1iq8B1 GLY 22 HA3 -0.39 0.05 0.26 -0.51 4.01 3.41 1iq8B1 LYS 23 H -0.31 0.65 0.33 -0.55 8.42 8.54 1iq8B1 LYS 23 HA -0.04 0.23 1.01 -0.75 4.32 4.77 1iq8B1 LYS 23 HB2 -0.08 -0.01 -0.00 -0.04 1.87 1.74 1iq8B1 LYS 23 HB3 -0.10 -0.06 0.15 -0.04 1.79 1.74 1iq8B1 LYS 23 HG2 -0.03 0.00 -0.27 -0.04 1.46 1.11 1iq8B1 LYS 23 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 1iq8B1 LYS 23 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 1iq8B1 LYS 23 HD3 -0.04 -0.00 -0.07 -0.04 1.68 1.53 1iq8B1 LYS 23 HE2 -0.05 -0.00 -0.06 -0.04 2.99 2.83 1iq8B1 LYS 23 HE3 -0.03 -0.00 -0.11 -0.04 2.99 2.80 1iq8B1 LEU 24 H 0.06 0.82 0.34 -0.55 8.37 9.05 1iq8B1 LEU 24 HA 0.20 0.41 1.07 -0.75 4.35 5.28 1iq8B1 LEU 24 HB2 0.32 -0.05 -0.10 -0.04 1.64 1.77 1iq8B1 LEU 24 HB3 0.09 -0.03 0.05 -0.04 1.64 1.70 1iq8B1 LEU 24 HG 0.03 0.13 -0.04 -0.04 1.64 1.72 1iq8B1 LEU 24 HD13 -0.10 -0.03 -0.16 -0.04 0.93 0.59 1iq8B1 LEU 24 HD23 0.00 -0.01 -0.43 -0.04 0.89 0.42 1iq8B1 GLU 25 H 0.00 0.55 0.31 -0.55 8.60 8.92 1iq8B1 GLU 25 HA -0.01 0.41 1.14 -0.75 4.29 5.09 1iq8B1 GLU 25 HB2 -0.02 -0.05 -0.19 -0.04 2.09 1.79 1iq8B1 GLU 25 HB3 -0.05 -0.05 0.05 -0.04 1.99 1.90 1iq8B1 GLU 25 HG2 -0.02 -0.10 -0.39 -0.04 2.34 1.79 1iq8B1 GLU 25 HG3 -0.02 0.10 -0.53 -0.04 2.34 1.86 1iq8B1 VAL 26 H -0.01 0.83 0.25 -0.55 8.24 8.77 1iq8B1 VAL 26 HA -0.01 0.36 0.99 -0.75 4.13 4.72 1iq8B1 VAL 26 HB 0.01 -0.06 -0.00 -0.04 2.12 2.03 1iq8B1 VAL 26 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 1iq8B1 VAL 26 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.62 1iq8B1 ASN 27 H -0.00 0.35 0.22 -0.55 8.53 8.55 1iq8B1 ASN 27 HA -0.01 0.06 0.39 -0.75 4.76 4.45 1iq8B1 ASN 27 HB2 -0.01 0.15 -0.02 -0.04 2.88 2.96 1iq8B1 ASN 27 HB3 -0.03 -0.00 0.27 -0.04 2.79 2.99 1iq8B1 ASN 27 HD21 0.03 0.10 0.05 -0.04 7.03 7.16 1iq8B1 ASN 27 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.72 1iq8B1 GLY 28 H -0.01 0.11 -0.28 -0.55 8.43 7.70 1iq8B1 GLY 28 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.72 1iq8B1 GLY 28 HA3 -0.02 0.10 0.45 -0.51 4.01 4.03 1iq8B1 LYS 29 H -0.02 0.43 -0.78 -0.55 8.42 7.49 1iq8B1 LYS 29 HA -0.03 0.04 0.62 -0.75 4.32 4.20 1iq8B1 LYS 29 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 1iq8B1 LYS 29 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 1iq8B1 LYS 29 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 1iq8B1 LYS 29 HG3 -0.04 0.15 0.02 -0.04 1.46 1.55 1iq8B1 LYS 29 HD2 -0.00 -0.05 -0.11 -0.04 1.69 1.48 1iq8B1 LYS 29 HD3 -0.04 -0.10 -0.21 -0.04 1.68 1.30 1iq8B1 LYS 29 HE2 -0.11 0.04 -0.03 -0.04 2.99 2.84 1iq8B1 LYS 29 HE3 -0.12 0.01 0.00 -0.04 2.99 2.84 1iq8B1 LYS 30 H -0.02 0.15 0.24 -0.55 8.42 8.24 1iq8B1 LYS 30 HA -0.01 0.34 1.14 -0.75 4.32 5.03 1iq8B1 LYS 30 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.83 1iq8B1 LYS 30 HB3 -0.02 -0.00 -0.03 -0.04 1.79 1.70 1iq8B1 LYS 30 HG2 -0.02 -0.00 -0.22 -0.04 1.46 1.18 1iq8B1 LYS 30 HG3 -0.02 0.11 -0.23 -0.04 1.46 1.28 1iq8B1 LYS 30 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1iq8B1 LYS 30 HD3 -0.02 -0.02 -0.09 -0.04 1.68 1.51 1iq8B1 LYS 30 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.82 1iq8B1 LYS 30 HE3 -0.01 0.06 -0.06 -0.04 2.99 2.94 1iq8B1 ILE 31 H 0.00 0.68 0.38 -0.55 8.25 8.77 1iq8B1 ILE 31 HA -0.01 0.08 0.74 -0.75 4.18 4.23 1iq8B1 ILE 31 HB 0.01 0.01 -0.05 -0.04 1.89 1.82 1iq8B1 ILE 31 HG12 -0.01 -0.01 0.12 -0.04 1.49 1.56 1iq8B1 ILE 31 HG13 0.00 0.06 -0.46 -0.04 1.21 0.77 1iq8B1 ILE 31 HG23 0.00 -0.04 -0.17 -0.04 0.93 0.68 1iq8B1 ILE 31 HD13 0.03 0.05 -0.24 -0.04 0.88 0.68 1iq8B1 GLU 32 H -0.02 0.14 0.20 -0.55 8.60 8.37 1iq8B1 GLU 32 HA -0.01 0.36 1.05 -0.75 4.29 4.93 1iq8B1 GLU 32 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.02 1iq8B1 GLU 32 HB3 -0.03 -0.03 0.10 -0.04 1.99 1.99 1iq8B1 GLU 32 HG2 -0.03 0.15 -0.06 -0.04 2.34 2.36 1iq8B1 GLU 32 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 1iq8B1 THR 33 H 0.02 0.59 0.41 -0.55 8.28 8.74 1iq8B1 THR 33 HA 0.01 0.14 0.43 -0.75 4.39 4.22 1iq8B1 THR 33 HB 0.06 0.16 0.20 -0.04 4.32 4.70 1iq8B1 THR 33 HG23 0.09 -0.01 -0.26 -0.04 1.22 1.00 1iq8B1 PRO 34 HA 0.04 0.34 0.56 -0.51 4.44 4.88 1iq8B1 PRO 34 HB2 -0.02 -0.07 0.04 -0.04 2.28 2.19 1iq8B1 PRO 34 HB3 0.18 0.00 0.01 -0.04 2.02 2.16 1iq8B1 PRO 34 HG2 0.01 -0.08 0.09 -0.04 2.03 2.00 1iq8B1 PRO 34 HG3 0.04 0.17 0.21 -0.04 2.03 2.41 1iq8B1 PRO 34 HD2 -0.02 -0.03 0.27 -0.04 3.68 3.86 1iq8B1 PRO 34 HD3 -0.00 0.39 0.53 -0.04 3.65 4.53 1iq8B1 ALA 35 H 0.02 0.57 0.39 -0.55 8.40 8.84 1iq8B1 ALA 35 HA -0.04 0.17 0.91 -0.75 4.34 4.62 1iq8B1 ALA 35 HB3 -0.02 0.09 0.03 -0.04 1.41 1.47 1iq8B1 ILE 36 H -0.01 0.28 0.16 -0.55 8.25 8.12 1iq8B1 ILE 36 HA -0.01 0.13 0.91 -0.75 4.18 4.46 1iq8B1 ILE 36 HB -0.27 0.01 -0.17 -0.04 1.89 1.42 1iq8B1 ILE 36 HG12 -0.01 -0.03 -0.23 -0.04 1.49 1.19 1iq8B1 ILE 36 HG13 -0.07 0.01 -0.58 -0.04 1.21 0.52 1iq8B1 ILE 36 HG23 0.09 0.01 -0.02 -0.04 0.93 0.97 1iq8B1 ILE 36 HD13 0.02 0.01 -0.57 -0.04 0.88 0.29 1iq8B1 MET 37 H -0.07 0.65 0.25 -0.55 8.47 8.75 1iq8B1 MET 37 HA -0.05 0.49 1.09 -0.75 4.52 5.30 1iq8B1 MET 37 HB2 -0.06 -0.09 -0.28 -0.04 2.15 1.68 1iq8B1 MET 37 HB3 -0.05 0.05 -0.27 -0.04 2.03 1.72 1iq8B1 MET 37 HG2 -0.15 0.35 0.12 -0.04 2.63 2.90 1iq8B1 MET 37 HG3 -0.05 -0.22 -0.04 -0.04 2.56 2.21 1iq8B1 MET 37 HE3 -0.26 0.01 -0.22 -0.04 2.10 1.58 1iq8B1 PRO 38 HA -0.22 0.01 0.59 -0.51 4.44 4.31 1iq8B1 PRO 38 HB2 -0.38 0.00 0.01 -0.04 2.28 1.88 1iq8B1 PRO 38 HB3 -0.72 -0.00 0.08 -0.04 2.02 1.34 1iq8B1 PRO 38 HG2 -1.17 0.06 0.07 -0.04 2.03 0.95 1iq8B1 PRO 38 HG3 -1.30 0.01 0.03 -0.04 2.03 0.73 1iq8B1 PRO 38 HD2 -0.22 0.18 0.33 -0.04 3.68 3.92 1iq8B1 PRO 38 HD3 -0.17 0.41 0.33 -0.04 3.65 4.18 1iq8B1 VAL 39 H 0.06 0.60 0.33 -0.55 8.24 8.68 1iq8B1 VAL 39 HA -0.06 0.27 0.78 -0.75 4.13 4.37 1iq8B1 VAL 39 HB -0.04 -0.06 0.08 -0.04 2.12 2.06 1iq8B1 VAL 39 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.64 1iq8B1 VAL 39 HG23 -0.11 -0.03 -0.25 -0.04 0.95 0.52 1iq8B1 VAL 40 H -0.06 0.62 0.33 -0.55 8.24 8.58 1iq8B1 VAL 40 HA -0.02 0.15 1.00 -0.75 4.13 4.50 1iq8B1 VAL 40 HB -0.06 0.06 -0.03 -0.04 2.12 2.05 1iq8B1 VAL 40 HG13 -0.15 0.03 -0.14 -0.04 0.97 0.67 1iq8B1 VAL 40 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.75 1iq8B1 ASN 41 H -0.02 0.28 0.23 -0.55 8.53 8.47 1iq8B1 ASN 41 HA 0.00 0.07 0.81 -0.75 4.76 4.89 1iq8B1 ASN 41 HB2 -0.01 -0.03 0.10 -0.04 2.88 2.90 1iq8B1 ASN 41 HB3 -0.01 0.48 0.33 -0.04 2.79 3.55 1iq8B1 ASN 41 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 1iq8B1 ASN 41 HD22 0.00 0.07 -0.00 -0.04 7.74 7.77 1iq8B1 PRO 42 HA 0.00 0.16 0.34 -0.51 4.44 4.42 1iq8B1 PRO 42 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.21 1iq8B1 PRO 42 HB3 0.01 0.09 0.02 -0.04 2.02 2.10 1iq8B1 PRO 42 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 1iq8B1 PRO 42 HG3 0.01 0.10 0.01 -0.04 2.03 2.11 1iq8B1 PRO 42 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 1iq8B1 PRO 42 HD3 0.01 0.23 0.38 -0.04 3.65 4.23 1iq8B1 LYS 43 H 0.01 0.02 -0.23 -0.55 8.42 7.66 1iq8B1 LYS 43 HA -0.00 0.18 0.59 -0.75 4.32 4.34 1iq8B1 LYS 43 HB2 0.00 -0.03 -0.03 -0.04 1.87 1.77 1iq8B1 LYS 43 HB3 -0.00 0.03 0.06 -0.04 1.79 1.84 1iq8B1 LYS 43 HG2 -0.01 0.04 -0.06 -0.04 1.46 1.38 1iq8B1 LYS 43 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.30 1iq8B1 LYS 43 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1iq8B1 LYS 43 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 1iq8B1 LYS 43 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1iq8B1 LYS 43 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1iq8B1 GLN 44 H -0.00 0.19 -0.41 -0.55 8.47 7.71 1iq8B1 GLN 44 HA -0.00 0.14 0.61 -0.75 4.36 4.35 1iq8B1 GLN 44 HB2 -0.01 -0.10 0.01 -0.04 2.15 2.01 1iq8B1 GLN 44 HB3 -0.01 -0.01 -0.08 -0.04 2.02 1.88 1iq8B1 GLN 44 HG2 -0.00 0.12 0.03 -0.04 2.40 2.51 1iq8B1 GLN 44 HG3 0.00 -0.06 -0.46 -0.04 2.39 1.83 1iq8B1 GLN 44 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.89 1iq8B1 GLN 44 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 1iq8B1 MET 45 H -0.00 0.23 -0.05 -0.55 8.47 8.10 1iq8B1 MET 45 HA -0.01 0.10 0.99 -0.75 4.52 4.84 1iq8B1 MET 45 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 1iq8B1 MET 45 HB3 -0.00 0.11 -0.14 -0.04 2.03 1.96 1iq8B1 MET 45 HG2 -0.01 0.13 -0.20 -0.04 2.63 2.51 1iq8B1 MET 45 HG3 -0.00 -0.05 -0.39 -0.04 2.56 2.07 1iq8B1 MET 45 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 1iq8B1 VAL 46 H -0.02 0.15 0.02 -0.55 8.24 7.84 1iq8B1 VAL 46 HA 0.01 0.07 0.38 -0.75 4.13 3.83 1iq8B1 VAL 46 HB -0.01 -0.05 0.08 -0.04 2.12 2.11 1iq8B1 VAL 46 HG13 0.02 0.02 -0.11 -0.04 0.97 0.87 1iq8B1 VAL 46 HG23 -0.05 0.01 0.00 -0.04 0.95 0.87 1iq8B1 VAL 47 H 0.05 0.11 -0.14 -0.55 8.24 7.71 1iq8B1 VAL 47 HA 0.04 0.19 0.85 -0.75 4.13 4.45 1iq8B1 VAL 47 HB 0.01 0.05 -0.04 -0.04 2.12 2.10 1iq8B1 VAL 47 HG13 0.09 -0.00 -0.21 -0.04 0.97 0.81 1iq8B1 VAL 47 HG23 0.05 -0.01 -0.09 -0.04 0.95 0.85 1iq8B1 GLU 48 H 0.02 0.14 0.08 -0.55 8.60 8.29 1iq8B1 GLU 48 HA 0.00 0.20 0.47 -0.75 4.29 4.21 1iq8B1 GLU 48 HB2 0.03 -0.16 0.11 -0.04 2.09 2.03 1iq8B1 GLU 48 HB3 0.02 0.08 0.11 -0.04 1.99 2.17 1iq8B1 GLU 48 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 1iq8B1 GLU 48 HG3 0.03 0.02 0.05 -0.04 2.34 2.39 1iq8B1 PRO 49 HA -0.11 0.04 0.41 -0.51 4.44 4.27 1iq8B1 PRO 49 HB2 0.04 0.30 -0.03 -0.04 2.28 2.55 1iq8B1 PRO 49 HB3 -0.33 0.00 -0.00 -0.04 2.02 1.65 1iq8B1 PRO 49 HG2 -0.06 0.09 0.04 -0.04 2.03 2.06 1iq8B1 PRO 49 HG3 -0.12 -0.02 0.03 -0.04 2.03 1.88 1iq8B1 PRO 49 HD2 0.00 0.20 0.22 -0.04 3.68 4.06 1iq8B1 PRO 49 HD3 -0.02 0.14 0.22 -0.04 3.65 3.94 1iq8B1 LYS 50 H 0.06 0.18 -0.17 -0.55 8.42 7.93 1iq8B1 LYS 50 HA 0.13 0.17 0.43 -0.75 4.32 4.29 1iq8B1 LYS 50 HB2 0.05 -0.12 0.04 -0.04 1.87 1.79 1iq8B1 LYS 50 HB3 0.05 0.03 0.05 -0.04 1.79 1.88 1iq8B1 LYS 50 HG2 0.07 0.36 0.18 -0.04 1.46 2.03 1iq8B1 LYS 50 HG3 0.06 -0.05 0.11 -0.04 1.46 1.54 1iq8B1 LYS 50 HD2 0.04 -0.01 0.03 -0.04 1.69 1.70 1iq8B1 LYS 50 HD3 0.04 0.04 0.02 -0.04 1.68 1.74 1iq8B1 LYS 50 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1iq8B1 LYS 50 HE3 0.04 -0.06 0.01 -0.04 2.99 2.93 1iq8B1 GLU 51 H 0.04 0.07 -0.32 -0.55 8.60 7.85 1iq8B1 GLU 51 HA 0.05 0.08 0.43 -0.75 4.29 4.09 1iq8B1 GLU 51 HB2 0.04 -0.03 0.08 -0.04 2.09 2.14 1iq8B1 GLU 51 HB3 0.03 0.10 0.10 -0.04 1.99 2.17 1iq8B1 GLU 51 HG2 0.02 0.01 -0.21 -0.04 2.34 2.12 1iq8B1 GLU 51 HG3 0.04 0.01 0.02 -0.04 2.34 2.38 1iq8B1 LEU 52 H 0.03 0.44 -0.17 -0.55 8.37 8.12 1iq8B1 LEU 52 HA 0.09 -0.01 0.40 -0.75 4.35 4.08 1iq8B1 LEU 52 HB2 -0.04 0.11 0.17 -0.04 1.64 1.84 1iq8B1 LEU 52 HB3 -0.04 -0.00 0.02 -0.04 1.64 1.58 1iq8B1 LEU 52 HG -0.09 0.12 -0.23 -0.04 1.64 1.40 1iq8B1 LEU 52 HD13 -0.22 -0.02 -0.12 -0.04 0.93 0.53 1iq8B1 LEU 52 HD23 -0.42 -0.02 -0.06 -0.04 0.89 0.35 1iq8B1 GLU 53 H 0.19 0.81 -0.08 -0.55 8.60 8.98 1iq8B1 GLU 53 HA 0.21 0.17 0.29 -0.75 4.29 4.21 1iq8B1 GLU 53 HB2 0.36 0.01 0.10 -0.04 2.09 2.51 1iq8B1 GLU 53 HB3 0.09 0.10 0.09 -0.04 1.99 2.23 1iq8B1 GLU 53 HG2 -0.04 0.01 -0.11 -0.04 2.34 2.16 1iq8B1 GLU 53 HG3 -0.09 0.03 -0.05 -0.04 2.34 2.19 1iq8B1 LYS 54 H 0.06 0.36 -0.31 -0.55 8.42 7.97 1iq8B1 LYS 54 HA 0.00 0.06 0.48 -0.75 4.32 4.11 1iq8B1 LYS 54 HB2 0.03 0.06 0.17 -0.04 1.87 2.09 1iq8B1 LYS 54 HB3 0.03 -0.05 0.03 -0.04 1.79 1.76 1iq8B1 LYS 54 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1iq8B1 LYS 54 HG3 0.03 0.15 0.05 -0.04 1.46 1.65 1iq8B1 LYS 54 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.58 1iq8B1 LYS 54 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1iq8B1 LYS 54 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 1iq8B1 LYS 54 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1iq8B1 MET 55 H 0.00 0.40 -0.28 -0.55 8.47 8.05 1iq8B1 MET 55 HA -0.16 0.05 0.54 -0.75 4.52 4.20 1iq8B1 MET 55 HB2 0.01 0.08 0.15 -0.04 2.15 2.34 1iq8B1 MET 55 HB3 -0.46 -0.08 0.14 -0.04 2.03 1.59 1iq8B1 MET 55 HG2 -0.13 -0.04 0.01 -0.04 2.63 2.43 1iq8B1 MET 55 HG3 -0.03 0.29 0.05 -0.04 2.56 2.83 1iq8B1 MET 55 HE3 -0.04 -0.00 -0.18 -0.04 2.10 1.83 1iq8B1 GLY 56 H -0.08 0.33 -0.74 -0.55 8.43 7.40 1iq8B1 GLY 56 HA2 -0.13 0.04 0.25 -0.51 4.01 3.67 1iq8B1 GLY 56 HA3 -0.28 0.12 0.74 -0.51 4.01 4.08 1iq8B1 PHE 57 H -0.03 0.50 -0.07 -0.55 8.34 8.19 1iq8B1 PHE 57 HA -0.07 0.11 0.73 -0.75 4.62 4.64 1iq8B1 PHE 57 HB2 -0.08 -0.04 0.02 -0.04 3.15 3.00 1iq8B1 PHE 57 HB3 -0.09 0.04 0.09 -0.04 3.06 3.05 1iq8B1 PHE 57 HD2 -0.18 0.14 0.09 -0.04 7.28 7.28 1iq8B1 PHE 57 HE2 -0.32 -0.05 -0.03 -0.04 7.38 6.94 1iq8B1 PHE 57 HZ -0.34 0.04 0.04 -0.04 7.32 7.01 1iq8B1 GLU 58 H 0.03 0.33 0.16 -0.55 8.60 8.57 1iq8B1 GLU 58 HA 0.11 0.11 0.63 -0.75 4.29 4.39 1iq8B1 GLU 58 HB2 0.00 0.03 0.14 -0.04 2.09 2.23 1iq8B1 GLU 58 HB3 -0.01 -0.03 0.23 -0.04 1.99 2.14 1iq8B1 GLU 58 HG2 -0.04 0.13 -0.02 -0.04 2.34 2.37 1iq8B1 GLU 58 HG3 -0.04 0.02 0.06 -0.04 2.34 2.35 1iq8B1 ILE 59 H 0.18 0.20 -0.38 -0.55 8.25 7.70 1iq8B1 ILE 59 HA 0.19 0.33 0.71 -0.75 4.18 4.65 1iq8B1 ILE 59 HB 0.05 0.07 -0.13 -0.04 1.89 1.84 1iq8B1 ILE 59 HG12 0.01 -0.07 -0.31 -0.04 1.49 1.08 1iq8B1 ILE 59 HG13 0.06 0.13 -0.03 -0.04 1.21 1.33 1iq8B1 ILE 59 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 1iq8B1 ILE 59 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.62 1iq8B1 ILE 60 H 0.07 0.58 0.28 -0.55 8.25 8.62 1iq8B1 ILE 60 HA -0.11 0.16 0.88 -0.75 4.18 4.36 1iq8B1 ILE 60 HB -0.25 -0.00 0.12 -0.04 1.89 1.72 1iq8B1 ILE 60 HG12 -0.31 0.08 -0.11 -0.04 1.49 1.10 1iq8B1 ILE 60 HG13 -0.17 -0.08 -0.23 -0.04 1.21 0.70 1iq8B1 ILE 60 HG23 -0.42 -0.01 -0.20 -0.04 0.93 0.26 1iq8B1 ILE 60 HD13 -0.69 -0.01 -0.14 -0.04 0.88 0.00 1iq8B1 ILE 61 H -0.10 0.57 0.26 -0.55 8.25 8.44 1iq8B1 ILE 61 HA -0.01 0.43 0.86 -0.75 4.18 4.70 1iq8B1 ILE 61 HB 0.02 0.06 -0.29 -0.04 1.89 1.63 1iq8B1 ILE 61 HG12 0.05 -0.04 -0.22 -0.04 1.49 1.23 1iq8B1 ILE 61 HG13 0.06 0.04 -0.43 -0.04 1.21 0.84 1iq8B1 ILE 61 HG23 -0.04 -0.00 -0.23 -0.04 0.93 0.61 1iq8B1 ILE 61 HD13 0.19 -0.03 -0.26 -0.04 0.88 0.74 1iq8B1 THR 62 H 0.00 0.47 0.36 -0.55 8.28 8.57 1iq8B1 THR 62 HA -0.01 0.25 0.92 -0.75 4.39 4.80 1iq8B1 THR 62 HB 0.00 -0.03 -0.09 -0.04 4.32 4.16 1iq8B1 THR 62 HG23 0.01 0.14 0.16 -0.04 1.22 1.49 1iq8B1 ASN 63 H 0.05 0.29 0.18 -0.55 8.53 8.51 1iq8B1 ASN 63 HA 0.10 0.10 0.95 -0.75 4.76 5.15 1iq8B1 ASN 63 HB2 0.10 0.08 0.10 -0.04 2.88 3.12 1iq8B1 ASN 63 HB3 0.10 0.01 0.22 -0.04 2.79 3.08 1iq8B1 ASN 63 HD21 0.23 -0.02 0.01 -0.04 7.03 7.21 1iq8B1 ASN 63 HD22 0.20 0.10 -0.01 -0.04 7.74 7.99 1iq8B1 SER 64 H 0.11 0.46 0.20 -0.55 8.46 8.68 1iq8B1 SER 64 HA 0.18 0.13 0.37 -0.75 4.49 4.42 1iq8B1 SER 64 HB2 0.27 0.07 -0.07 -0.04 3.95 4.18 1iq8B1 SER 64 HB3 0.12 0.06 -0.03 -0.04 3.93 4.03 1iq8B1 TYR 65 H 0.24 0.10 -0.21 -0.55 8.29 7.87 1iq8B1 TYR 65 HA 0.08 0.15 0.33 -0.75 4.56 4.36 1iq8B1 TYR 65 HB2 0.03 0.13 0.02 -0.04 3.06 3.20 1iq8B1 TYR 65 HB3 0.05 -0.13 0.07 -0.04 2.98 2.93 1iq8B1 TYR 65 HD2 0.02 -0.01 -0.09 -0.04 7.15 7.03 1iq8B1 TYR 65 HE2 0.00 0.10 -0.15 -0.04 6.85 6.76 1iq8B1 ILE 66 H 0.15 0.01 -0.22 -0.55 8.25 7.64 1iq8B1 ILE 66 HA -0.12 0.08 0.30 -0.75 4.18 3.69 1iq8B1 ILE 66 HB 0.06 0.07 0.10 -0.04 1.89 2.09 1iq8B1 ILE 66 HG12 0.04 0.07 0.01 -0.04 1.49 1.58 1iq8B1 ILE 66 HG13 0.14 -0.12 0.04 -0.04 1.21 1.22 1iq8B1 ILE 66 HG23 0.00 0.01 -0.13 -0.04 0.93 0.78 1iq8B1 ILE 66 HD13 0.09 -0.00 0.02 -0.04 0.88 0.94 1iq8B1 ILE 67 H 0.09 0.26 -0.41 -0.55 8.25 7.64 1iq8B1 ILE 67 HA 0.04 -0.00 0.37 -0.75 4.18 3.83 1iq8B1 ILE 67 HB 0.25 0.08 0.12 -0.04 1.89 2.29 1iq8B1 ILE 67 HG12 0.06 -0.03 -0.03 -0.04 1.49 1.45 1iq8B1 ILE 67 HG13 0.08 0.10 0.04 -0.04 1.21 1.39 1iq8B1 ILE 67 HG23 0.22 -0.00 -0.28 -0.04 0.93 0.82 1iq8B1 ILE 67 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.78 1iq8B1 TYR 68 H 0.17 0.77 0.01 -0.55 8.29 8.69 1iq8B1 TYR 68 HA -0.47 0.02 0.34 -0.75 4.56 3.70 1iq8B1 TYR 68 HB2 -0.63 -0.01 0.07 -0.04 3.06 2.45 1iq8B1 TYR 68 HB3 -0.25 -0.01 0.14 -0.04 2.98 2.82 1iq8B1 TYR 68 HD2 -1.37 0.02 -0.08 -0.04 7.15 5.67 1iq8B1 TYR 68 HE2 -0.20 0.04 -0.02 -0.04 6.85 6.64 1iq8B1 LYS 69 H -0.25 0.50 -0.38 -0.55 8.42 7.74 1iq8B1 LYS 69 HA -0.43 0.15 0.71 -0.75 4.32 4.00 1iq8B1 LYS 69 HB2 -0.44 0.01 0.00 -0.04 1.87 1.40 1iq8B1 LYS 69 HB3 -0.31 -0.06 0.14 -0.04 1.79 1.53 1iq8B1 LYS 69 HG2 -0.82 0.06 -0.06 -0.04 1.46 0.60 1iq8B1 LYS 69 HG3 -0.99 -0.11 -0.04 -0.04 1.46 0.28 1iq8B1 LYS 69 HD2 -0.37 0.09 -0.20 -0.04 1.69 1.18 1iq8B1 LYS 69 HD3 0.08 0.05 -0.04 -0.04 1.68 1.73 1iq8B1 LYS 69 HE2 -0.21 -0.00 0.08 -0.04 2.99 2.82 1iq8B1 LYS 69 HE3 -0.10 0.02 0.03 -0.04 2.99 2.89 1iq8B1 ASP 70 H -0.16 0.56 -0.42 -0.55 8.40 7.83 1iq8B1 ASP 70 HA -0.11 0.11 0.95 -0.75 4.63 4.83 1iq8B1 ASP 70 HB2 -0.07 0.09 0.02 -0.04 2.71 2.70 1iq8B1 ASP 70 HB3 -0.05 0.05 0.19 -0.04 2.70 2.85 1iq8B1 GLU 71 H -0.09 0.20 0.07 -0.55 8.60 8.23 1iq8B1 GLU 71 HA -0.09 0.12 0.31 -0.75 4.29 3.88 1iq8B1 GLU 71 HB2 -0.04 -0.12 0.18 -0.04 2.09 2.06 1iq8B1 GLU 71 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 1iq8B1 GLU 71 HG2 -0.08 0.05 0.05 -0.04 2.34 2.33 1iq8B1 GLU 71 HG3 -0.08 0.02 0.11 -0.04 2.34 2.35 1iq8B1 GLU 72 H -0.03 0.10 -0.04 -0.55 8.60 8.08 1iq8B1 GLU 72 HA -0.01 0.07 0.38 -0.75 4.29 3.98 1iq8B1 GLU 72 HB2 -0.01 -0.08 0.11 -0.04 2.09 2.06 1iq8B1 GLU 72 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.02 1iq8B1 GLU 72 HG2 -0.02 -0.06 0.09 -0.04 2.34 2.31 1iq8B1 GLU 72 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1iq8B1 LEU 73 H -0.01 0.05 -0.14 -0.55 8.37 7.73 1iq8B1 LEU 73 HA 0.02 0.02 0.33 -0.75 4.35 3.97 1iq8B1 LEU 73 HB2 -0.00 0.04 0.13 -0.04 1.64 1.77 1iq8B1 LEU 73 HB3 0.04 -0.00 -0.01 -0.04 1.64 1.62 1iq8B1 LEU 73 HG 0.02 0.02 -0.02 -0.04 1.64 1.62 1iq8B1 LEU 73 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1iq8B1 LEU 73 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.70 1iq8B1 ARG 74 H -0.00 0.79 -0.19 -0.55 8.46 8.50 1iq8B1 ARG 74 HA 0.22 -0.07 0.32 -0.75 4.34 4.06 1iq8B1 ARG 74 HB2 -0.10 0.18 0.01 -0.04 1.90 1.95 1iq8B1 ARG 74 HB3 -0.04 0.05 0.14 -0.04 1.80 1.90 1iq8B1 ARG 74 HG2 0.06 -0.06 -0.13 -0.04 1.67 1.50 1iq8B1 ARG 74 HG3 -0.05 -0.09 0.02 -0.04 1.67 1.52 1iq8B1 ARG 74 HD2 -0.43 0.29 -0.01 -0.04 3.22 3.04 1iq8B1 ARG 74 HD3 -0.19 -0.10 -0.05 -0.04 3.22 2.84 1iq8B1 ARG 75 H 0.02 0.74 0.09 -0.55 8.46 8.75 1iq8B1 ARG 75 HA 0.04 -0.01 0.36 -0.75 4.34 3.98 1iq8B1 ARG 75 HB2 0.01 0.06 0.20 -0.04 1.90 2.13 1iq8B1 ARG 75 HB3 0.02 -0.05 0.02 -0.04 1.80 1.74 1iq8B1 ARG 75 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 1iq8B1 ARG 75 HG3 -0.01 0.36 0.09 -0.04 1.67 2.07 1iq8B1 ARG 75 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.06 1iq8B1 ARG 75 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1iq8B1 LYS 76 H 0.03 0.61 -0.03 -0.55 8.42 8.47 1iq8B1 LYS 76 HA 0.02 -0.00 0.39 -0.75 4.32 3.97 1iq8B1 LYS 76 HB2 0.03 0.08 0.07 -0.04 1.87 2.01 1iq8B1 LYS 76 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 1iq8B1 LYS 76 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1iq8B1 LYS 76 HG3 0.02 0.09 0.00 -0.04 1.46 1.53 1iq8B1 LYS 76 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.53 1iq8B1 LYS 76 HD3 0.02 0.05 -0.01 -0.04 1.68 1.69 1iq8B1 LYS 76 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1iq8B1 LYS 76 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 1iq8B1 ALA 77 H 0.06 0.63 -0.26 -0.55 8.40 8.28 1iq8B1 ALA 77 HA 0.01 -0.07 0.25 -0.75 4.34 3.78 1iq8B1 ALA 77 HB3 0.08 0.03 0.09 -0.04 1.41 1.56 1iq8B1 LEU 78 H 0.08 0.62 0.03 -0.55 8.37 8.56 1iq8B1 LEU 78 HA -0.01 0.06 0.36 -0.75 4.35 4.01 1iq8B1 LEU 78 HB2 0.08 0.06 0.07 -0.04 1.64 1.81 1iq8B1 LEU 78 HB3 0.06 -0.03 0.04 -0.04 1.64 1.68 1iq8B1 LEU 78 HG 0.27 0.02 0.04 -0.04 1.64 1.93 1iq8B1 LEU 78 HD13 0.22 -0.03 -0.04 -0.04 0.93 1.04 1iq8B1 LEU 78 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 1iq8B1 GLU 79 H 0.03 0.27 -0.57 -0.55 8.60 7.78 1iq8B1 GLU 79 HA 0.02 0.02 0.51 -0.75 4.29 4.09 1iq8B1 GLU 79 HB2 0.02 0.11 0.05 -0.04 2.09 2.24 1iq8B1 GLU 79 HB3 0.02 -0.02 0.25 -0.04 1.99 2.19 1iq8B1 GLU 79 HG2 0.02 -0.09 -0.05 -0.04 2.34 2.17 1iq8B1 GLU 79 HG3 0.02 0.03 -0.21 -0.04 2.34 2.13 1iq8B1 LEU 80 H 0.02 0.69 0.21 -0.55 8.37 8.74 1iq8B1 LEU 80 HA 0.02 0.14 0.81 -0.75 4.35 4.57 1iq8B1 LEU 80 HB2 0.03 0.05 -0.05 -0.04 1.64 1.62 1iq8B1 LEU 80 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1iq8B1 LEU 80 HG 0.02 0.03 0.08 -0.04 1.64 1.73 1iq8B1 LEU 80 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1iq8B1 LEU 80 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 1iq8B1 GLY 81 H 0.01 0.35 0.06 -0.55 8.43 8.31 1iq8B1 GLY 81 HA2 -0.01 0.18 0.48 -0.51 4.01 4.16 1iq8B1 GLY 81 HA3 0.04 0.13 0.75 -0.51 4.01 4.42 1iq8B1 ILE 82 H -0.03 0.52 0.23 -0.55 8.25 8.42 1iq8B1 ILE 82 HA -0.01 -0.00 0.35 -0.75 4.18 3.77 1iq8B1 ILE 82 HB -0.10 -0.03 -0.11 -0.04 1.89 1.61 1iq8B1 ILE 82 HG12 -0.10 -0.09 -0.14 -0.04 1.49 1.12 1iq8B1 ILE 82 HG13 -0.07 0.37 0.06 -0.04 1.21 1.53 1iq8B1 ILE 82 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1iq8B1 ILE 82 HD13 -0.38 -0.05 -0.13 -0.04 0.88 0.28 1iq8B1 HIS 83 H 0.03 0.26 -0.14 -0.55 8.41 8.01 1iq8B1 HIS 83 HA 0.08 0.07 0.37 -0.75 4.63 4.40 1iq8B1 HIS 83 HB2 0.01 0.01 0.09 -0.04 3.26 3.34 1iq8B1 HIS 83 HB3 0.01 0.05 0.00 -0.04 3.20 3.22 1iq8B1 HIS 83 HD2 0.03 0.15 0.11 -0.04 6.97 7.22 1iq8B1 HIS 83 HE1 0.02 0.03 0.12 -0.04 7.75 7.88 1iq8B1 ARG 84 H 0.11 0.31 -0.33 -0.55 8.46 8.00 1iq8B1 ARG 84 HA 0.07 0.05 0.57 -0.75 4.34 4.27 1iq8B1 ARG 84 HB2 0.04 0.15 -0.04 -0.04 1.90 2.01 1iq8B1 ARG 84 HB3 0.03 -0.07 0.04 -0.04 1.80 1.77 1iq8B1 ARG 84 HG2 0.06 -0.02 0.01 -0.04 1.67 1.67 1iq8B1 ARG 84 HG3 0.03 0.08 0.06 -0.04 1.67 1.79 1iq8B1 ARG 84 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1iq8B1 ARG 84 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1iq8B1 MET 85 H 0.04 0.51 -0.22 -0.55 8.47 8.25 1iq8B1 MET 85 HA 0.03 0.03 0.40 -0.75 4.52 4.22 1iq8B1 MET 85 HB2 0.02 0.10 -0.12 -0.04 2.15 2.12 1iq8B1 MET 85 HB3 0.02 0.01 0.06 -0.04 2.03 2.07 1iq8B1 MET 85 HG2 0.02 -0.01 -0.17 -0.04 2.63 2.43 1iq8B1 MET 85 HG3 0.02 -0.05 -0.06 -0.04 2.56 2.43 1iq8B1 MET 85 HE3 0.02 -0.03 -0.09 -0.04 2.10 1.96 1iq8B1 LEU 86 H 0.05 0.61 -0.21 -0.55 8.37 8.27 1iq8B1 LEU 86 HA 0.03 0.12 0.69 -0.75 4.35 4.44 1iq8B1 LEU 86 HB2 0.04 0.14 -0.03 -0.04 1.64 1.75 1iq8B1 LEU 86 HB3 0.01 -0.10 0.01 -0.04 1.64 1.52 1iq8B1 LEU 86 HG -0.01 -0.03 -0.09 -0.04 1.64 1.47 1iq8B1 LEU 86 HD13 0.00 0.02 -0.21 -0.04 0.93 0.70 1iq8B1 LEU 86 HD23 -0.06 -0.03 -0.13 -0.04 0.89 0.63 1iq8B1 ASP 87 H 0.07 0.21 -0.57 -0.55 8.40 7.56 1iq8B1 ASP 87 HA 0.07 0.07 0.29 -0.75 4.63 4.29 1iq8B1 ASP 87 HB2 0.05 0.02 -0.26 -0.04 2.71 2.48 1iq8B1 ASP 87 HB3 0.06 -0.05 0.18 -0.04 2.70 2.86 1iq8B1 TYR 88 H 0.17 0.67 -0.04 -0.55 8.29 8.54 1iq8B1 TYR 88 HA 0.03 0.10 0.75 -0.75 4.56 4.69 1iq8B1 TYR 88 HB2 0.01 0.04 -0.32 -0.04 3.06 2.75 1iq8B1 TYR 88 HB3 0.02 -0.01 -0.06 -0.04 2.98 2.89 1iq8B1 TYR 88 HD2 0.02 0.06 -0.24 -0.04 7.15 6.94 1iq8B1 TYR 88 HE2 0.02 0.12 -0.28 -0.04 6.85 6.68 1iq8B1 ASN 89 H -0.29 0.16 -0.00 -0.55 8.53 7.85 1iq8B1 ASN 89 HA -0.04 0.25 0.87 -0.75 4.76 5.08 1iq8B1 ASN 89 HB2 -0.13 -0.01 0.08 -0.04 2.88 2.77 1iq8B1 ASN 89 HB3 -0.11 0.04 0.18 -0.04 2.79 2.86 1iq8B1 ASN 89 HD21 -0.01 0.00 -0.15 -0.04 7.03 6.83 1iq8B1 ASN 89 HD22 -0.04 0.00 -0.09 -0.04 7.74 7.56 1iq8B1 GLY 90 H -1.03 0.00 -0.45 -0.55 8.43 6.40 1iq8B1 GLY 90 HA2 -0.20 0.24 0.84 -0.51 4.01 4.38 1iq8B1 GLY 90 HA3 -0.48 0.01 0.22 -0.51 4.01 3.25 1iq8B1 ILE 91 H 0.09 0.64 0.24 -0.55 8.25 8.66 1iq8B1 ILE 91 HA 0.15 0.11 0.60 -0.75 4.18 4.29 1iq8B1 ILE 91 HB 0.08 0.01 0.24 -0.04 1.89 2.18 1iq8B1 ILE 91 HG12 0.04 0.07 -0.00 -0.04 1.49 1.56 1iq8B1 ILE 91 HG13 0.03 -0.02 0.01 -0.04 1.21 1.20 1iq8B1 ILE 91 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.69 1iq8B1 ILE 91 HD13 0.02 0.01 -0.18 -0.04 0.88 0.69 1iq8B1 ILE 92 H 0.17 0.22 0.21 -0.55 8.25 8.29 1iq8B1 ILE 92 HA 0.06 0.16 0.97 -0.75 4.18 4.62 1iq8B1 ILE 92 HB -0.25 -0.03 0.13 -0.04 1.89 1.70 1iq8B1 ILE 92 HG12 0.14 -0.03 -0.25 -0.04 1.49 1.30 1iq8B1 ILE 92 HG13 0.16 0.19 -0.31 -0.04 1.21 1.21 1iq8B1 ILE 92 HG23 -0.09 -0.03 -0.25 -0.04 0.93 0.52 1iq8B1 ILE 92 HD13 -0.25 -0.00 -0.17 -0.04 0.88 0.41 1iq8B1 GLU 93 H 0.01 0.70 0.33 -0.55 8.60 9.10 1iq8B1 GLU 93 HA 0.02 0.23 0.91 -0.75 4.29 4.71 1iq8B1 GLU 93 HB2 0.03 0.03 -0.06 -0.04 2.09 2.05 1iq8B1 GLU 93 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 1iq8B1 GLU 93 HG2 0.06 -0.10 -0.20 -0.04 2.34 2.06 1iq8B1 GLU 93 HG3 0.03 0.11 -0.03 -0.04 2.34 2.42 1iq8B1 VAL 94 H 0.02 0.54 0.26 -0.55 8.24 8.52 1iq8B1 VAL 94 HA 0.03 0.11 1.09 -0.75 4.13 4.62 1iq8B1 VAL 94 HB 0.01 0.07 -0.23 -0.04 2.12 1.93 1iq8B1 VAL 94 HG13 0.03 0.03 -0.08 -0.04 0.97 0.91 1iq8B1 VAL 94 HG23 0.06 -0.06 -0.09 -0.04 0.95 0.82 1iq8B1 ASP 95 H 0.07 0.85 0.44 -0.55 8.40 9.21 1iq8B1 ASP 95 HA 0.02 0.19 0.71 -0.75 4.63 4.80 1iq8B1 ASP 95 HB2 0.17 0.13 -0.02 -0.04 2.71 2.95 1iq8B1 ASP 95 HB3 0.11 -0.07 0.15 -0.04 2.70 2.85 1iq8B1 SER 96 H -0.07 0.30 0.11 -0.55 8.46 8.26 1iq8B1 SER 96 HA 0.02 0.16 0.22 -0.75 4.49 4.13 1iq8B1 SER 96 HB2 -0.05 -0.00 -0.18 -0.04 3.95 3.68 1iq8B1 SER 96 HB3 -0.09 0.15 -0.28 -0.04 3.93 3.67 1iq8B1 GLY 97 H 0.07 0.02 -1.17 -0.55 8.43 6.80 1iq8B1 GLY 97 HA2 0.16 -0.01 0.29 -0.51 4.01 3.94 1iq8B1 GLY 97 HA3 0.12 0.16 0.52 -0.51 4.01 4.30 1iq8B1 SER 98 H -0.02 0.10 -0.65 -0.55 8.46 7.34 1iq8B1 SER 98 HA -0.07 0.10 0.26 -0.75 4.49 4.02 1iq8B1 SER 98 HB2 -0.04 0.24 0.06 -0.04 3.95 4.17 1iq8B1 SER 98 HB3 -0.07 0.03 -0.01 -0.04 3.93 3.83 1iq8B1 PHE 99 H 0.22 -0.03 -0.84 -0.55 8.34 7.14 1iq8B1 PHE 99 HA 0.06 0.14 0.35 -0.75 4.62 4.40 1iq8B1 PHE 99 HB2 0.14 -0.04 -0.03 -0.04 3.15 3.18 1iq8B1 PHE 99 HB3 0.09 0.02 -0.08 -0.04 3.06 3.05 1iq8B1 PHE 99 HD2 0.10 0.00 -0.03 -0.04 7.28 7.30 1iq8B1 PHE 99 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 1iq8B1 PHE 99 HZ 0.04 0.04 -0.03 -0.04 7.32 7.33 1iq8B1 GLN 100 H 0.04 0.53 -0.35 -0.55 8.47 8.15 1iq8B1 GLN 100 HA 0.07 0.15 0.65 -0.75 4.36 4.48 1iq8B1 GLN 100 HB2 -0.08 0.12 0.00 -0.04 2.15 2.15 1iq8B1 GLN 100 HB3 -0.03 0.07 -0.04 -0.04 2.02 1.98 1iq8B1 GLN 100 HG2 0.13 0.03 -0.03 -0.04 2.40 2.48 1iq8B1 GLN 100 HG3 0.04 0.05 -0.03 -0.04 2.39 2.40 1iq8B1 GLN 100 HE21 0.33 -0.07 -0.14 -0.04 6.97 7.05 1iq8B1 GLN 100 HE22 0.14 0.10 -0.15 -0.04 7.69 7.75 1iq8B1 LEU 101 H -0.02 0.22 -0.30 -0.55 8.37 7.72 1iq8B1 LEU 101 HA -0.01 0.00 0.22 -0.75 4.35 3.81 1iq8B1 LEU 101 HB2 -0.07 -0.07 -0.04 -0.04 1.64 1.42 1iq8B1 LEU 101 HB3 -0.03 0.33 0.15 -0.04 1.64 2.05 1iq8B1 LEU 101 HG -0.01 0.01 -0.15 -0.04 1.64 1.45 1iq8B1 LEU 101 HD13 -0.02 -0.05 -0.14 -0.04 0.93 0.68 1iq8B1 LEU 101 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 1iq8B1 MET 102 H -0.04 0.00 -0.76 -0.55 8.47 7.12 1iq8B1 MET 102 HA -0.03 0.22 0.69 -0.75 4.52 4.65 1iq8B1 MET 102 HB2 0.03 0.02 -0.00 -0.04 2.15 2.16 1iq8B1 MET 102 HB3 -0.08 0.02 0.04 -0.04 2.03 1.97 1iq8B1 MET 102 HG2 -0.09 0.02 -0.31 -0.04 2.63 2.21 1iq8B1 MET 102 HG3 -0.00 0.08 -0.01 -0.04 2.56 2.59 1iq8B1 MET 102 HE3 0.08 -0.01 -0.07 -0.04 2.10 2.05 1iq8B1 LYS 103 H -0.16 0.09 -0.12 -0.55 8.42 7.68 1iq8B1 LYS 103 HA -0.25 0.15 0.56 -0.75 4.32 4.03 1iq8B1 LYS 103 HB2 -0.08 -0.02 0.10 -0.04 1.87 1.83 1iq8B1 LYS 103 HB3 -0.37 0.01 0.12 -0.04 1.79 1.51 1iq8B1 LYS 103 HG2 -0.40 -0.02 -0.02 -0.04 1.46 0.98 1iq8B1 LYS 103 HG3 -0.71 0.27 0.18 -0.04 1.46 1.16 1iq8B1 LYS 103 HD2 -0.24 0.00 0.01 -0.04 1.69 1.42 1iq8B1 LYS 103 HD3 -1.04 -0.07 0.00 -0.04 1.68 0.53 1iq8B1 LYS 103 HE2 -0.46 0.00 -0.11 -0.04 2.99 2.37 1iq8B1 LYS 103 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 1iq8B1 TYR 104 H 0.03 0.07 -0.27 -0.55 8.29 7.57 1iq8B1 TYR 104 HA -0.04 0.20 0.82 -0.75 4.56 4.78 1iq8B1 TYR 104 HB2 -0.05 0.11 0.04 -0.04 3.06 3.13 1iq8B1 TYR 104 HB3 -0.02 -0.01 0.08 -0.04 2.98 2.99 1iq8B1 TYR 104 HD2 -0.05 -0.04 -0.02 -0.04 7.15 7.01 1iq8B1 TYR 104 HE2 -0.04 -0.04 -0.02 -0.04 6.85 6.70 1iq8B1 GLY 105 H 0.02 -0.08 -0.34 -0.55 8.43 7.49 1iq8B1 GLY 105 HA2 -0.00 0.25 0.34 -0.51 4.01 4.08 1iq8B1 GLY 105 HA3 0.01 0.12 0.50 -0.51 4.01 4.12 1iq8B1 SER 106 H 0.06 0.17 -0.46 -0.55 8.46 7.68 1iq8B1 SER 106 HA -0.02 0.04 0.50 -0.75 4.49 4.25 1iq8B1 SER 106 HB2 -0.00 0.00 -0.02 -0.04 3.95 3.89 1iq8B1 SER 106 HB3 0.01 0.16 -0.17 -0.04 3.93 3.89 1iq8B1 ILE 107 H -0.07 0.23 0.13 -0.55 8.25 7.99 1iq8B1 ILE 107 HA -0.08 0.21 0.82 -0.75 4.18 4.38 1iq8B1 ILE 107 HB -0.74 0.01 -0.08 -0.04 1.89 1.03 1iq8B1 ILE 107 HG12 -0.15 -0.05 -0.01 -0.04 1.49 1.24 1iq8B1 ILE 107 HG13 -0.16 0.09 -0.14 -0.04 1.21 0.96 1iq8B1 ILE 107 HG23 -0.39 -0.01 -0.30 -0.04 0.93 0.19 1iq8B1 ILE 107 HD13 -0.28 -0.02 -0.17 -0.04 0.88 0.37 1iq8B1 GLU 108 H 0.20 0.17 0.02 -0.55 8.60 8.44 1iq8B1 GLU 108 HA 0.05 0.18 0.81 -0.75 4.29 4.58 1iq8B1 GLU 108 HB2 0.15 -0.00 0.17 -0.04 2.09 2.36 1iq8B1 GLU 108 HB3 0.08 0.03 0.11 -0.04 1.99 2.17 1iq8B1 GLU 108 HG2 0.04 0.03 -0.02 -0.04 2.34 2.34 1iq8B1 GLU 108 HG3 0.04 0.03 -0.05 -0.04 2.34 2.31 1iq8B1 VAL 109 H 0.02 0.41 -0.10 -0.55 8.24 8.03 1iq8B1 VAL 109 HA 0.07 0.04 0.40 -0.75 4.13 3.88 1iq8B1 VAL 109 HB 0.28 0.25 -0.12 -0.04 2.12 2.49 1iq8B1 VAL 109 HG13 -0.01 -0.03 -0.28 -0.04 0.97 0.61 1iq8B1 VAL 109 HG23 -0.25 0.01 -0.01 -0.04 0.95 0.67 1iq8B1 SER 110 H -0.01 0.13 0.14 -0.55 8.46 8.16 1iq8B1 SER 110 HA -0.01 0.23 0.67 -0.75 4.49 4.63 1iq8B1 SER 110 HB2 -0.01 0.02 0.17 -0.04 3.95 4.09 1iq8B1 SER 110 HB3 -0.00 0.12 0.11 -0.04 3.93 4.13 1iq8B1 ASN 111 H -0.01 0.23 0.21 -0.55 8.53 8.41 1iq8B1 ASN 111 HA 0.01 0.05 0.45 -0.75 4.76 4.51 1iq8B1 ASN 111 HB2 0.01 0.07 0.22 -0.04 2.88 3.14 1iq8B1 ASN 111 HB3 -0.00 -0.01 0.19 -0.04 2.79 2.92 1iq8B1 ASN 111 HD21 -0.05 0.31 0.13 -0.04 7.03 7.39 1iq8B1 ASN 111 HD22 -0.03 -0.01 0.06 -0.04 7.74 7.72 1iq8B1 ARG 112 H -0.01 0.08 -0.07 -0.55 8.46 7.90 1iq8B1 ARG 112 HA -0.01 0.15 0.35 -0.75 4.34 4.08 1iq8B1 ARG 112 HB2 -0.00 0.07 0.07 -0.04 1.90 1.99 1iq8B1 ARG 112 HB3 -0.01 -0.09 0.07 -0.04 1.80 1.73 1iq8B1 ARG 112 HG2 0.01 0.04 -0.04 -0.04 1.67 1.64 1iq8B1 ARG 112 HG3 0.00 -0.01 -0.30 -0.04 1.67 1.32 1iq8B1 ARG 112 HD2 0.00 -0.05 0.06 -0.04 3.22 3.19 1iq8B1 ARG 112 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1iq8B1 GLU 113 H -0.03 -0.03 -0.35 -0.55 8.60 7.64 1iq8B1 GLU 113 HA -0.02 0.14 0.43 -0.75 4.29 4.08 1iq8B1 GLU 113 HB2 -0.09 -0.04 0.17 -0.04 2.09 2.08 1iq8B1 GLU 113 HB3 -0.13 0.09 0.01 -0.04 1.99 1.92 1iq8B1 GLU 113 HG2 0.01 0.11 0.02 -0.04 2.34 2.44 1iq8B1 GLU 113 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1iq8B1 ILE 114 H -0.11 0.49 -0.05 -0.55 8.25 8.03 1iq8B1 ILE 114 HA -0.18 0.03 0.34 -0.75 4.18 3.62 1iq8B1 ILE 114 HB -0.01 -0.04 -0.02 -0.04 1.89 1.78 1iq8B1 ILE 114 HG12 -0.04 -0.06 -0.04 -0.04 1.49 1.31 1iq8B1 ILE 114 HG13 -0.05 0.19 0.17 -0.04 1.21 1.49 1iq8B1 ILE 114 HG23 -0.14 0.00 -0.06 -0.04 0.93 0.69 1iq8B1 ILE 114 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.81 1iq8B1 ILE 115 H -0.04 0.37 -0.37 -0.55 8.25 7.66 1iq8B1 ILE 115 HA -0.09 0.04 0.42 -0.75 4.18 3.79 1iq8B1 ILE 115 HB -0.06 0.08 0.11 -0.04 1.89 1.98 1iq8B1 ILE 115 HG12 0.04 0.02 -0.00 -0.04 1.49 1.50 1iq8B1 ILE 115 HG13 0.02 0.06 0.13 -0.04 1.21 1.39 1iq8B1 ILE 115 HG23 -0.20 0.01 -0.18 -0.04 0.93 0.51 1iq8B1 ILE 115 HD13 0.06 -0.05 -0.09 -0.04 0.88 0.76 1iq8B1 GLU 116 H -0.05 0.44 -0.12 -0.55 8.60 8.32 1iq8B1 GLU 116 HA -0.11 0.11 0.53 -0.75 4.29 4.07 1iq8B1 GLU 116 HB2 0.04 0.04 0.15 -0.04 2.09 2.27 1iq8B1 GLU 116 HB3 0.07 -0.02 0.07 -0.04 1.99 2.07 1iq8B1 GLU 116 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 1iq8B1 GLU 116 HG3 -0.01 0.28 0.14 -0.04 2.34 2.70 1iq8B1 PHE 117 H 0.10 0.47 -0.16 -0.55 8.34 8.19 1iq8B1 PHE 117 HA 0.03 0.06 0.42 -0.75 4.62 4.38 1iq8B1 PHE 117 HB2 -0.11 0.02 0.05 -0.04 3.15 3.06 1iq8B1 PHE 117 HB3 -0.13 0.05 0.09 -0.04 3.06 3.04 1iq8B1 PHE 117 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.26 1iq8B1 PHE 117 HE2 0.13 0.00 -0.04 -0.04 7.38 7.43 1iq8B1 PHE 117 HZ 0.10 0.03 -0.10 -0.04 7.32 7.31 1iq8B1 GLN 118 H -0.00 0.46 -0.27 -0.55 8.47 8.11 1iq8B1 GLN 118 HA -0.12 -0.03 0.41 -0.75 4.36 3.87 1iq8B1 GLN 118 HB2 -0.07 0.20 0.13 -0.04 2.15 2.37 1iq8B1 GLN 118 HB3 0.00 -0.02 -0.05 -0.04 2.02 1.91 1iq8B1 GLN 118 HG2 0.03 -0.11 -0.02 -0.04 2.40 2.25 1iq8B1 GLN 118 HG3 0.07 0.10 0.03 -0.04 2.39 2.55 1iq8B1 GLN 118 HE21 0.01 0.30 0.03 -0.04 6.97 7.27 1iq8B1 GLN 118 HE22 0.03 -0.03 -0.17 -0.04 7.69 7.49 1iq8B1 HIS 119 H -0.06 0.32 -0.25 -0.55 8.41 7.88 1iq8B1 HIS 119 HA -0.01 0.08 0.37 -0.75 4.63 4.32 1iq8B1 HIS 119 HB2 0.01 0.13 0.20 -0.04 3.26 3.56 1iq8B1 HIS 119 HB3 0.00 0.01 -0.00 -0.04 3.20 3.17 1iq8B1 HIS 119 HD2 0.02 -0.01 -0.12 -0.04 6.97 6.82 1iq8B1 HIS 119 HE1 0.02 0.40 -0.01 -0.04 7.75 8.11 1iq8B1 ARG 120 H 0.02 0.37 -0.24 -0.55 8.46 8.06 1iq8B1 ARG 120 HA 0.01 0.08 0.41 -0.75 4.34 4.10 1iq8B1 ARG 120 HB2 -0.08 0.03 0.12 -0.04 1.90 1.93 1iq8B1 ARG 120 HB3 -0.00 -0.02 0.05 -0.04 1.80 1.79 1iq8B1 ARG 120 HG2 0.06 -0.03 0.03 -0.04 1.67 1.69 1iq8B1 ARG 120 HG3 0.08 0.40 0.15 -0.04 1.67 2.26 1iq8B1 ARG 120 HD2 0.15 -0.06 -0.03 -0.04 3.22 3.24 1iq8B1 ARG 120 HD3 0.08 -0.02 -0.00 -0.04 3.22 3.24 1iq8B1 ILE 121 H -0.22 0.32 -0.22 -0.55 8.25 7.58 1iq8B1 ILE 121 HA -0.10 0.29 0.69 -0.75 4.18 4.30 1iq8B1 ILE 121 HB -0.15 -0.20 0.14 -0.04 1.89 1.64 1iq8B1 ILE 121 HG12 -0.32 0.22 0.11 -0.04 1.49 1.46 1iq8B1 ILE 121 HG13 -0.13 -0.06 -0.19 -0.04 1.21 0.78 1iq8B1 ILE 121 HG23 -0.58 0.04 -0.18 -0.04 0.93 0.17 1iq8B1 ILE 121 HD13 -0.23 -0.05 -0.07 -0.04 0.88 0.50 1iq8B1 GLY 122 H -0.01 0.37 -0.49 -0.55 8.43 7.75 1iq8B1 GLY 122 HA2 0.05 0.15 0.29 -0.51 4.01 3.98 1iq8B1 GLY 122 HA3 0.08 0.01 0.46 -0.51 4.01 4.06 1iq8B1 VAL 123 H 0.01 0.30 -0.06 -0.55 8.24 7.94 1iq8B1 VAL 123 HA -0.02 -0.03 0.40 -0.75 4.13 3.73 1iq8B1 VAL 123 HB -0.01 0.15 0.04 -0.04 2.12 2.27 1iq8B1 VAL 123 HG13 0.04 -0.03 -0.50 -0.04 0.97 0.44 1iq8B1 VAL 123 HG23 -0.03 -0.04 -0.14 -0.04 0.95 0.70 1iq8B1 ASP 124 H 0.06 0.26 0.29 -0.55 8.40 8.47 1iq8B1 ASP 124 HA 0.09 0.15 0.61 -0.75 4.63 4.73 1iq8B1 ASP 124 HB2 0.09 0.03 0.17 -0.04 2.71 2.95 1iq8B1 ASP 124 HB3 0.07 -0.00 -0.01 -0.04 2.70 2.72 1iq8B1 ILE 125 H 0.04 0.32 0.18 -0.55 8.25 8.24 1iq8B1 ILE 125 HA 0.04 0.41 0.87 -0.75 4.18 4.75 1iq8B1 ILE 125 HB 0.02 -0.16 0.06 -0.04 1.89 1.77 1iq8B1 ILE 125 HG12 0.01 0.13 -0.24 -0.04 1.49 1.35 1iq8B1 ILE 125 HG13 0.03 -0.09 -0.51 -0.04 1.21 0.60 1iq8B1 ILE 125 HG23 0.01 0.00 -0.25 -0.04 0.93 0.65 1iq8B1 ILE 125 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.61 1iq8B1 GLY 126 H 0.06 0.70 0.22 -0.55 8.43 8.86 1iq8B1 GLY 126 HA2 0.02 0.07 0.88 -0.51 4.01 4.47 1iq8B1 GLY 126 HA3 0.04 0.06 0.31 -0.51 4.01 3.91 1iq8B1 THR 127 H -0.01 0.27 0.23 -0.55 8.28 8.23 1iq8B1 THR 127 HA -0.13 0.23 0.77 -0.75 4.39 4.51 1iq8B1 THR 127 HB -0.14 -0.24 0.06 -0.04 4.32 3.95 1iq8B1 THR 127 HG23 -0.47 0.06 0.16 -0.04 1.22 0.93 1iq8B1 PHE 128 H -0.67 0.22 0.21 -0.55 8.34 7.55 1iq8B1 PHE 128 HA -0.04 0.20 0.85 -0.75 4.62 4.88 1iq8B1 PHE 128 HB2 -0.03 -0.07 0.08 -0.04 3.15 3.09 1iq8B1 PHE 128 HB3 -0.00 0.09 0.02 -0.04 3.06 3.13 1iq8B1 PHE 128 HD2 -0.05 -0.01 -0.22 -0.04 7.28 6.95 1iq8B1 PHE 128 HE2 -0.51 0.08 -0.00 -0.04 7.38 6.91 1iq8B1 PHE 128 HZ -0.33 0.07 -0.02 -0.04 7.32 7.00 1iq8B1 LEU 129 H 0.18 0.15 0.10 -0.55 8.37 8.25 1iq8B1 LEU 129 HA -0.05 0.06 0.66 -0.75 4.35 4.26 1iq8B1 LEU 129 HB2 0.04 -0.02 0.20 -0.04 1.64 1.82 1iq8B1 LEU 129 HB3 -0.02 0.04 0.06 -0.04 1.64 1.68 1iq8B1 LEU 129 HG -0.00 -0.02 -0.00 -0.04 1.64 1.58 1iq8B1 LEU 129 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1iq8B1 LEU 129 HD23 -0.07 -0.02 -0.14 -0.04 0.89 0.62 1iq8B1 ASP 130 H -0.23 0.28 0.08 -0.55 8.40 7.99 1iq8B1 ASP 130 HA 0.08 0.11 0.53 -0.75 4.63 4.60 1iq8B1 ASP 130 HB2 -0.10 0.10 -0.03 -0.04 2.71 2.64 1iq8B1 ASP 130 HB3 -0.27 0.04 0.03 -0.04 2.70 2.45 1iq8B1 ILE 131 H 0.00 0.20 0.13 -0.55 8.25 8.03 1iq8B1 ILE 131 HA -0.02 0.19 0.72 -0.75 4.18 4.32 1iq8B1 ILE 131 HB 0.01 0.01 0.15 -0.04 1.89 2.02 1iq8B1 ILE 131 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 1iq8B1 ILE 131 HG13 0.01 0.00 -0.01 -0.04 1.21 1.17 1iq8B1 ILE 131 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 1iq8B1 ILE 131 HD13 0.00 0.01 0.05 -0.04 0.88 0.90 1iq8B1 PRO 132 HA 0.00 0.07 0.36 -0.51 4.44 4.36 1iq8B1 PRO 132 HB2 0.08 0.03 0.12 -0.04 2.28 2.47 1iq8B1 PRO 132 HB3 0.07 -0.13 0.02 -0.04 2.02 1.93 1iq8B1 PRO 132 HG2 0.10 -0.02 -0.11 -0.04 2.03 1.97 1iq8B1 PRO 132 HG3 -0.01 0.00 -0.15 -0.04 2.03 1.83 1iq8B1 PRO 132 HD2 0.01 0.11 -0.08 -0.04 3.68 3.68 1iq8B1 PRO 132 HD3 -0.01 0.32 0.21 -0.04 3.65 4.12 1iq8B1 THR 133 H 0.02 0.41 0.06 -0.55 8.28 8.21 1iq8B1 THR 133 HA 0.02 0.07 0.27 -0.75 4.39 4.00 1iq8B1 THR 133 HB 0.05 -0.13 -0.01 -0.04 4.32 4.19 1iq8B1 THR 133 HG23 0.05 0.03 -0.14 -0.04 1.22 1.12 1iq8B1 PRO 134 HA 0.03 0.08 0.41 -0.51 4.44 4.45 1iq8B1 PRO 134 HB2 0.02 -0.06 -0.06 -0.04 2.28 2.13 1iq8B1 PRO 134 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1iq8B1 PRO 134 HG2 0.00 0.04 0.05 -0.04 2.03 2.09 1iq8B1 PRO 134 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1iq8B1 PRO 134 HD2 0.02 0.02 0.14 -0.04 3.68 3.82 1iq8B1 PRO 134 HD3 0.02 0.18 0.19 -0.04 3.65 3.99 1iq8B1 PRO 135 HA 0.00 0.08 0.37 -0.51 4.44 4.38 1iq8B1 PRO 135 HB2 -0.00 -0.03 0.07 -0.04 2.28 2.28 1iq8B1 PRO 135 HB3 -0.01 0.03 0.01 -0.04 2.02 2.02 1iq8B1 PRO 135 HG2 0.01 -0.04 -0.04 -0.04 2.03 1.92 1iq8B1 PRO 135 HG3 0.02 0.17 0.07 -0.04 2.03 2.25 1iq8B1 PRO 135 HD2 0.02 0.10 0.14 -0.04 3.68 3.90 1iq8B1 PRO 135 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 1iq8B1 ASP 136 H 0.00 0.13 -0.17 -0.55 8.40 7.81 1iq8B1 ASP 136 HA -0.06 0.25 1.04 -0.75 4.63 5.11 1iq8B1 ASP 136 HB2 -0.01 -0.00 0.16 -0.04 2.71 2.82 1iq8B1 ASP 136 HB3 -0.02 0.03 0.10 -0.04 2.70 2.77 1iq8B1 ALA 137 H 0.07 0.25 -0.27 -0.55 8.40 7.91 1iq8B1 ALA 137 HA 0.05 0.15 0.57 -0.75 4.34 4.36 1iq8B1 ALA 137 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.43 1iq8B1 PRO 138 HA 0.10 0.12 0.49 -0.51 4.44 4.63 1iq8B1 PRO 138 HB2 0.02 -0.16 0.10 -0.04 2.28 2.19 1iq8B1 PRO 138 HB3 0.02 0.07 0.13 -0.04 2.02 2.21 1iq8B1 PRO 138 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 1iq8B1 PRO 138 HG3 0.03 0.12 0.09 -0.04 2.03 2.24 1iq8B1 PRO 138 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 1iq8B1 PRO 138 HD3 0.04 0.23 0.23 -0.04 3.65 4.11 1iq8B1 ARG 139 H 0.04 0.20 0.18 -0.55 8.46 8.34 1iq8B1 ARG 139 HA -0.58 0.10 0.34 -0.75 4.34 3.45 1iq8B1 ARG 139 HB2 -0.31 0.07 0.14 -0.04 1.90 1.76 1iq8B1 ARG 139 HB3 -0.13 -0.01 0.13 -0.04 1.80 1.74 1iq8B1 ARG 139 HG2 -0.22 0.00 -0.25 -0.04 1.67 1.16 1iq8B1 ARG 139 HG3 -0.56 -0.01 0.04 -0.04 1.67 1.10 1iq8B1 ARG 139 HD2 -0.12 0.01 0.01 -0.04 3.22 3.08 1iq8B1 ARG 139 HD3 -0.14 0.03 -0.03 -0.04 3.22 3.04 1iq8B1 GLU 140 H -0.05 0.09 -0.23 -0.55 8.60 7.86 1iq8B1 GLU 140 HA -0.07 0.09 0.37 -0.75 4.29 3.92 1iq8B1 GLU 140 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.04 1iq8B1 GLU 140 HB3 -0.03 0.06 -0.01 -0.04 1.99 1.97 1iq8B1 GLU 140 HG2 -0.04 0.05 0.03 -0.04 2.34 2.34 1iq8B1 GLU 140 HG3 -0.04 -0.06 0.04 -0.04 2.34 2.25 1iq8B1 GLN 141 H -0.02 0.21 -0.30 -0.55 8.47 7.81 1iq8B1 GLN 141 HA -0.01 0.06 0.48 -0.75 4.36 4.14 1iq8B1 GLN 141 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1iq8B1 GLN 141 HB3 0.02 0.12 0.11 -0.04 2.02 2.23 1iq8B1 GLN 141 HG2 0.02 -0.00 -0.25 -0.04 2.40 2.13 1iq8B1 GLN 141 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1iq8B1 GLN 141 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 1iq8B1 GLN 141 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1iq8B1 ALA 142 H -0.01 0.45 -0.13 -0.55 8.40 8.16 1iq8B1 ALA 142 HA 0.03 0.01 0.29 -0.75 4.34 3.92 1iq8B1 ALA 142 HB3 0.01 0.02 -0.05 -0.04 1.41 1.34 1iq8B1 VAL 143 H -0.10 0.61 -0.23 -0.55 8.24 7.97 1iq8B1 VAL 143 HA -0.04 0.05 0.48 -0.75 4.13 3.87 1iq8B1 VAL 143 HB -0.09 0.07 0.14 -0.04 2.12 2.19 1iq8B1 VAL 143 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1iq8B1 VAL 143 HG23 -0.16 -0.00 0.00 -0.04 0.95 0.75 1iq8B1 LYS 144 H -0.03 0.55 -0.04 -0.55 8.42 8.34 1iq8B1 LYS 144 HA -0.01 0.01 0.41 -0.75 4.32 3.98 1iq8B1 LYS 144 HB2 -0.02 0.14 0.22 -0.04 1.87 2.17 1iq8B1 LYS 144 HB3 -0.01 -0.01 0.24 -0.04 1.79 1.97 1iq8B1 LYS 144 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 1iq8B1 LYS 144 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1iq8B1 LYS 144 HD2 -0.00 -0.01 -0.13 -0.04 1.69 1.51 1iq8B1 LYS 144 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1iq8B1 LYS 144 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1iq8B1 LYS 144 HE3 -0.00 0.01 0.05 -0.04 2.99 3.00 1iq8B1 GLU 145 H 0.00 0.64 0.05 -0.55 8.60 8.74 1iq8B1 GLU 145 HA 0.01 -0.02 0.46 -0.75 4.29 3.98 1iq8B1 GLU 145 HB2 0.01 0.13 0.10 -0.04 2.09 2.30 1iq8B1 GLU 145 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 1iq8B1 GLU 145 HG2 0.00 -0.02 0.05 -0.04 2.34 2.32 1iq8B1 GLU 145 HG3 0.00 0.01 0.10 -0.04 2.34 2.42 1iq8B1 LEU 146 H 0.02 0.41 -0.39 -0.55 8.37 7.87 1iq8B1 LEU 146 HA 0.03 0.03 0.56 -0.75 4.35 4.21 1iq8B1 LEU 146 HB2 0.05 0.15 0.25 -0.04 1.64 2.05 1iq8B1 LEU 146 HB3 0.06 0.09 0.25 -0.04 1.64 2.01 1iq8B1 LEU 146 HG 0.17 -0.03 -0.15 -0.04 1.64 1.59 1iq8B1 LEU 146 HD13 0.02 0.00 0.10 -0.04 0.93 1.01 1iq8B1 LEU 146 HD23 0.20 -0.02 -0.01 -0.04 0.89 1.02 1iq8B1 GLU 147 H 0.03 0.57 -0.02 -0.55 8.60 8.64 1iq8B1 GLU 147 HA 0.06 0.04 0.51 -0.75 4.29 4.14 1iq8B1 GLU 147 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 1iq8B1 GLU 147 HB3 0.03 -0.06 0.06 -0.04 1.99 1.98 1iq8B1 GLU 147 HG2 0.05 0.19 0.12 -0.04 2.34 2.65 1iq8B1 GLU 147 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 1iq8B1 ILE 148 H 0.02 0.47 -0.12 -0.55 8.25 8.07 1iq8B1 ILE 148 HA 0.00 0.02 0.49 -0.75 4.18 3.94 1iq8B1 ILE 148 HB 0.01 0.09 0.20 -0.04 1.89 2.15 1iq8B1 ILE 148 HG12 0.00 -0.04 0.04 -0.04 1.49 1.45 1iq8B1 ILE 148 HG13 0.00 0.22 0.08 -0.04 1.21 1.47 1iq8B1 ILE 148 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.85 1iq8B1 ILE 148 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.79 1iq8B1 THR 149 H 0.02 0.66 -0.03 -0.55 8.28 8.38 1iq8B1 THR 149 HA 0.08 -0.02 0.42 -0.75 4.39 4.11 1iq8B1 THR 149 HB 0.03 0.25 0.33 -0.04 4.32 4.90 1iq8B1 THR 149 HG23 0.12 -0.01 -0.09 -0.04 1.22 1.19 1iq8B1 LEU 150 H 0.01 0.63 -0.12 -0.55 8.37 8.33 1iq8B1 LEU 150 HA -0.07 0.03 0.46 -0.75 4.35 4.02 1iq8B1 LEU 150 HB2 -0.00 0.07 0.16 -0.04 1.64 1.82 1iq8B1 LEU 150 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.56 1iq8B1 LEU 150 HG -0.02 0.22 0.10 -0.04 1.64 1.90 1iq8B1 LEU 150 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.70 1iq8B1 LEU 150 HD23 -0.09 -0.01 -0.00 -0.04 0.89 0.74 1iq8B1 SER 151 H -0.02 0.55 -0.15 -0.55 8.46 8.28 1iq8B1 SER 151 HA -0.04 0.05 0.50 -0.75 4.49 4.25 1iq8B1 SER 151 HB2 -0.02 -0.06 0.11 -0.04 3.95 3.93 1iq8B1 SER 151 HB3 -0.01 0.11 0.19 -0.04 3.93 4.18 1iq8B1 ARG 152 H -0.06 0.60 -0.15 -0.55 8.46 8.29 1iq8B1 ARG 152 HA -0.09 -0.04 0.50 -0.75 4.34 3.96 1iq8B1 ARG 152 HB2 0.01 0.26 0.13 -0.04 1.90 2.26 1iq8B1 ARG 152 HB3 0.02 -0.20 0.03 -0.04 1.80 1.61 1iq8B1 ARG 152 HG2 -0.00 -0.17 0.10 -0.04 1.67 1.55 1iq8B1 ARG 152 HG3 -0.01 0.10 0.07 -0.04 1.67 1.80 1iq8B1 ARG 152 HD2 0.05 0.08 -0.06 -0.04 3.22 3.24 1iq8B1 ARG 152 HD3 0.06 -0.07 0.09 -0.04 3.22 3.26 1iq8B1 ALA 153 H -0.33 0.37 -0.33 -0.55 8.40 7.55 1iq8B1 ALA 153 HA -1.36 -0.03 0.47 -0.75 4.34 2.66 1iq8B1 ALA 153 HB3 -0.37 0.06 0.08 -0.04 1.41 1.15 1iq8B1 ARG 154 H -0.13 0.42 -0.21 -0.55 8.46 7.98 1iq8B1 ARG 154 HA -0.04 0.08 0.46 -0.75 4.34 4.09 1iq8B1 ARG 154 HB2 -0.06 0.11 0.26 -0.04 1.90 2.18 1iq8B1 ARG 154 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.69 1iq8B1 ARG 154 HG2 -0.03 0.01 0.04 -0.04 1.67 1.65 1iq8B1 ARG 154 HG3 -0.04 0.11 0.05 -0.04 1.67 1.76 1iq8B1 ARG 154 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 1iq8B1 ARG 154 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.16 1iq8B1 GLU 155 H -0.09 0.39 -0.16 -0.55 8.60 8.19 1iq8B1 GLU 155 HA -0.04 0.06 0.43 -0.75 4.29 3.99 1iq8B1 GLU 155 HB2 -0.04 0.02 0.12 -0.04 2.09 2.15 1iq8B1 GLU 155 HB3 -0.06 0.07 0.15 -0.04 1.99 2.11 1iq8B1 GLU 155 HG2 -0.02 0.01 -0.24 -0.04 2.34 2.05 1iq8B1 GLU 155 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1iq8B1 ALA 156 H -0.12 0.44 -0.19 -0.55 8.40 7.97 1iq8B1 ALA 156 HA 0.03 -0.03 0.36 -0.75 4.34 3.94 1iq8B1 ALA 156 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1iq8B1 GLU 157 H -0.01 0.59 -0.18 -0.55 8.60 8.45 1iq8B1 GLU 157 HA -0.30 0.07 0.39 -0.75 4.29 3.70 1iq8B1 GLU 157 HB2 -0.34 -0.00 0.10 -0.04 2.09 1.81 1iq8B1 GLU 157 HB3 -0.11 0.09 0.15 -0.04 1.99 2.08 1iq8B1 GLU 157 HG2 -0.16 0.03 -0.16 -0.04 2.34 2.00 1iq8B1 GLU 157 HG3 -0.36 0.04 0.11 -0.04 2.34 2.09 1iq8B1 GLU 158 H -0.05 0.27 -0.38 -0.55 8.60 7.90 1iq8B1 GLU 158 HA -0.05 0.12 0.65 -0.75 4.29 4.26 1iq8B1 GLU 158 HB2 -0.02 0.03 0.15 -0.04 2.09 2.21 1iq8B1 GLU 158 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.91 1iq8B1 GLU 158 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1iq8B1 GLU 158 HG3 -0.04 0.16 0.06 -0.04 2.34 2.47 1iq8B1 ILE 159 H 0.00 0.37 -0.02 -0.55 8.25 8.05 1iq8B1 ILE 159 HA 0.04 0.14 0.73 -0.75 4.18 4.33 1iq8B1 ILE 159 HB 0.04 -0.03 0.02 -0.04 1.89 1.88 1iq8B1 ILE 159 HG12 0.02 -0.00 -0.06 -0.04 1.49 1.40 1iq8B1 ILE 159 HG13 0.00 0.18 0.05 -0.04 1.21 1.40 1iq8B1 ILE 159 HG23 0.08 -0.03 0.02 -0.04 0.93 0.96 1iq8B1 ILE 159 HD13 0.01 -0.06 -0.03 -0.04 0.88 0.75 1iq8B1 LYS 160 H 0.03 0.46 -0.11 -0.55 8.42 8.25 1iq8B1 LYS 160 HA 0.26 -0.16 0.38 -0.75 4.32 4.04 1iq8B1 LYS 160 HB2 0.06 0.17 0.10 -0.04 1.87 2.16 1iq8B1 LYS 160 HB3 -0.02 0.10 0.10 -0.04 1.79 1.94 1iq8B1 LYS 160 HG2 0.04 -0.02 -0.11 -0.04 1.46 1.33 1iq8B1 LYS 160 HG3 0.16 -0.15 0.05 -0.04 1.46 1.48 1iq8B1 LYS 160 HD2 0.13 -0.06 0.03 -0.04 1.69 1.74 1iq8B1 LYS 160 HD3 0.16 -0.12 -0.08 -0.04 1.68 1.60 1iq8B1 LYS 160 HE2 -0.30 0.06 0.17 -0.04 2.99 2.88 1iq8B1 LYS 160 HE3 -0.20 0.05 0.08 -0.04 2.99 2.88 1iq8B1 GLU 161 H 0.23 0.05 0.17 -0.55 8.60 8.51 1iq8B1 GLU 161 HA -0.09 0.18 0.72 -0.75 4.29 4.35 1iq8B1 GLU 161 HB2 -0.95 -0.06 0.10 -0.04 2.09 1.14 1iq8B1 GLU 161 HB3 -0.26 -0.03 0.21 -0.04 1.99 1.87 1iq8B1 GLU 161 HG2 -0.05 0.28 -0.22 -0.04 2.34 2.30 1iq8B1 GLU 161 HG3 -0.16 -0.10 0.00 -0.04 2.34 2.04 1iq8B1 ILE 162 H 0.08 0.21 0.07 -0.55 8.25 8.06 1iq8B1 ILE 162 HA 0.01 0.19 0.65 -0.75 4.18 4.27 1iq8B1 ILE 162 HB 0.28 -0.21 -0.14 -0.04 1.89 1.77 1iq8B1 ILE 162 HG12 0.03 0.08 0.15 -0.04 1.49 1.71 1iq8B1 ILE 162 HG13 -0.07 0.19 -0.15 -0.04 1.21 1.13 1iq8B1 ILE 162 HG23 0.10 0.06 -0.21 -0.04 0.93 0.84 1iq8B1 ILE 162 HD13 0.18 -0.01 -0.06 -0.04 0.88 0.95 1iq8B1 PRO 163 HA 0.04 0.05 0.54 -0.51 4.44 4.55 1iq8B1 PRO 163 HB2 0.02 0.01 0.11 -0.04 2.28 2.39 1iq8B1 PRO 163 HB3 0.01 -0.00 0.03 -0.04 2.02 2.02 1iq8B1 PRO 163 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1iq8B1 PRO 163 HG3 0.01 -0.04 0.01 -0.04 2.03 1.97 1iq8B1 PRO 163 HD2 0.04 0.48 0.35 -0.04 3.68 4.51 1iq8B1 PRO 163 HD3 0.02 0.09 0.23 -0.04 3.65 3.95 1iq8B1 MET 164 H 0.10 0.14 0.26 -0.55 8.47 8.42 1iq8B1 MET 164 HA 0.07 0.18 1.00 -0.75 4.52 5.01 1iq8B1 MET 164 HB2 0.36 0.06 -0.00 -0.04 2.15 2.52 1iq8B1 MET 164 HB3 0.27 0.05 -0.14 -0.04 2.03 2.18 1iq8B1 MET 164 HG2 0.13 -0.13 -0.24 -0.04 2.63 2.35 1iq8B1 MET 164 HG3 0.17 0.20 -0.34 -0.04 2.56 2.55 1iq8B1 MET 164 HE3 0.12 -0.07 -0.35 -0.04 2.10 1.76 1iq8B1 ASN 165 H -0.04 0.60 0.34 -0.55 8.53 8.88 1iq8B1 ASN 165 HA -0.12 0.21 0.64 -0.75 4.76 4.74 1iq8B1 ASN 165 HB2 -0.20 -0.03 0.21 -0.04 2.88 2.82 1iq8B1 ASN 165 HB3 -0.25 -0.08 -0.07 -0.04 2.79 2.35 1iq8B1 ASN 165 HD21 0.05 -0.02 -0.16 -0.04 7.03 6.86 1iq8B1 ASN 165 HD22 -0.07 -0.06 -0.10 -0.04 7.74 7.47 1iq8B1 ALA 166 H -0.20 0.77 0.28 -0.55 8.40 8.71 1iq8B1 ALA 166 HA -0.38 0.01 0.79 -0.75 4.34 4.01 1iq8B1 ALA 166 HB3 -0.60 0.04 0.04 -0.04 1.41 0.85 1iq8B1 THR 167 H -0.50 0.04 -0.04 -0.55 8.28 7.22 1iq8B1 THR 167 HA -0.17 0.31 0.57 -0.75 4.39 4.35 1iq8B1 THR 167 HB -0.35 -0.08 -0.02 -0.04 4.32 3.84 1iq8B1 THR 167 HG23 -0.25 0.00 -0.40 -0.04 1.22 0.53 1iq8B1 ILE 168 H -0.10 0.66 0.30 -0.55 8.25 8.56 1iq8B1 ILE 168 HA -0.08 0.07 0.45 -0.75 4.18 3.86 1iq8B1 ILE 168 HB -0.07 -0.08 0.19 -0.04 1.89 1.89 1iq8B1 ILE 168 HG12 -0.16 0.03 -0.12 -0.04 1.49 1.19 1iq8B1 ILE 168 HG13 -0.10 0.11 0.08 -0.04 1.21 1.25 1iq8B1 ILE 168 HG23 -0.05 -0.03 -0.06 -0.04 0.93 0.74 1iq8B1 ILE 168 HD13 -0.12 0.02 -0.07 -0.04 0.88 0.67 1iq8B1 GLN 169 H -0.03 0.20 0.06 -0.55 8.47 8.16 1iq8B1 GLN 169 HA -0.01 0.14 0.83 -0.75 4.36 4.56 1iq8B1 GLN 169 HB2 -0.05 0.06 -0.45 -0.04 2.15 1.66 1iq8B1 GLN 169 HB3 -0.01 0.02 0.18 -0.04 2.02 2.17 1iq8B1 GLN 169 HG2 -0.02 0.40 -0.05 -0.04 2.40 2.68 1iq8B1 GLN 169 HG3 0.00 -0.12 -0.00 -0.04 2.39 2.23 1iq8B1 GLN 169 HE21 -0.14 -0.14 -0.25 -0.04 6.97 6.40 1iq8B1 GLN 169 HE22 -0.12 0.01 -0.47 -0.04 7.69 7.07 1iq8B1 GLY 170 H 0.03 0.25 -0.04 -0.55 8.43 8.12 1iq8B1 GLY 170 HA2 0.07 0.27 0.89 -0.51 4.01 4.73 1iq8B1 GLY 170 HA3 0.08 -0.04 0.16 -0.51 4.01 3.71 1iq8B1 SER 171 H 0.06 0.10 -0.12 -0.55 8.46 7.95 1iq8B1 SER 171 HA 0.05 0.19 0.19 -0.75 4.49 4.16 1iq8B1 SER 171 HB2 0.12 -0.04 -0.15 -0.04 3.95 3.84 1iq8B1 SER 171 HB3 0.30 0.02 -0.01 -0.04 3.93 4.21 1iq8B1 THR 172 H -0.07 0.24 0.23 -0.55 8.28 8.14 1iq8B1 THR 172 HA -0.06 0.17 0.69 -0.75 4.39 4.44 1iq8B1 THR 172 HB -0.19 -0.08 0.25 -0.04 4.32 4.26 1iq8B1 THR 172 HG23 -0.06 -0.03 0.01 -0.04 1.22 1.10 1iq8B1 TYR 173 H 0.14 0.52 -0.37 -0.55 8.29 8.03 1iq8B1 TYR 173 HA 0.01 0.16 0.94 -0.75 4.56 4.91 1iq8B1 TYR 173 HB2 0.01 0.10 0.20 -0.04 3.06 3.33 1iq8B1 TYR 173 HB3 0.01 -0.11 0.07 -0.04 2.98 2.91 1iq8B1 TYR 173 HD2 0.01 0.09 0.02 -0.04 7.15 7.22 1iq8B1 TYR 173 HE2 0.00 0.03 -0.06 -0.04 6.85 6.78 1iq8B1 THR 174 H 0.04 0.27 0.11 -0.55 8.28 8.15 1iq8B1 THR 174 HA 0.03 0.12 0.29 -0.75 4.39 4.08 1iq8B1 THR 174 HB 0.03 0.07 0.00 -0.04 4.32 4.38 1iq8B1 THR 174 HG23 0.02 0.05 -0.01 -0.04 1.22 1.24 1iq8B1 ASP 175 H 0.09 0.07 -0.19 -0.55 8.40 7.83 1iq8B1 ASP 175 HA 0.06 0.16 0.44 -0.75 4.63 4.54 1iq8B1 ASP 175 HB2 0.03 0.07 0.05 -0.04 2.71 2.82 1iq8B1 ASP 175 HB3 0.05 0.02 0.07 -0.04 2.70 2.80 1iq8B1 LEU 176 H 0.12 0.16 -0.28 -0.55 8.37 7.82 1iq8B1 LEU 176 HA 0.12 0.07 0.46 -0.75 4.35 4.25 1iq8B1 LEU 176 HB2 0.14 0.24 0.18 -0.04 1.64 2.16 1iq8B1 LEU 176 HB3 0.10 -0.00 0.03 -0.04 1.64 1.73 1iq8B1 LEU 176 HG 0.01 -0.11 0.02 -0.04 1.64 1.52 1iq8B1 LEU 176 HD13 -0.13 0.03 -0.07 -0.04 0.93 0.72 1iq8B1 LEU 176 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1iq8B1 ARG 177 H 0.08 0.49 -0.12 -0.55 8.46 8.35 1iq8B1 ARG 177 HA 0.02 -0.08 0.34 -0.75 4.34 3.87 1iq8B1 ARG 177 HB2 0.02 0.12 0.07 -0.04 1.90 2.07 1iq8B1 ARG 177 HB3 -0.01 0.05 -0.09 -0.04 1.80 1.71 1iq8B1 ARG 177 HG2 0.05 0.08 -0.12 -0.04 1.67 1.64 1iq8B1 ARG 177 HG3 0.01 0.00 -0.10 -0.04 1.67 1.54 1iq8B1 ARG 177 HD2 -0.01 0.10 -0.07 -0.04 3.22 3.20 1iq8B1 ARG 177 HD3 0.01 -0.20 -0.10 -0.04 3.22 2.90 1iq8B1 ARG 178 H 0.05 0.48 -0.24 -0.55 8.46 8.20 1iq8B1 ARG 178 HA 0.01 0.18 0.32 -0.75 4.34 4.09 1iq8B1 ARG 178 HB2 0.03 0.04 0.11 -0.04 1.90 2.03 1iq8B1 ARG 178 HB3 0.07 0.06 0.17 -0.04 1.80 2.05 1iq8B1 ARG 178 HG2 0.06 -0.01 -0.19 -0.04 1.67 1.48 1iq8B1 ARG 178 HG3 0.03 0.08 0.01 -0.04 1.67 1.74 1iq8B1 ARG 178 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.16 1iq8B1 ARG 178 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 1iq8B1 TYR 179 H 0.17 0.45 -0.21 -0.55 8.29 8.15 1iq8B1 TYR 179 HA -0.01 0.04 0.43 -0.75 4.56 4.27 1iq8B1 TYR 179 HB2 -0.00 0.00 0.12 -0.04 3.06 3.14 1iq8B1 TYR 179 HB3 -0.01 0.04 0.23 -0.04 2.98 3.20 1iq8B1 TYR 179 HD2 -0.01 0.02 0.00 -0.04 7.15 7.12 1iq8B1 TYR 179 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1iq8B1 ALA 180 H 0.05 0.74 -0.08 -0.55 8.40 8.57 1iq8B1 ALA 180 HA -0.26 -0.03 0.39 -0.75 4.34 3.68 1iq8B1 ALA 180 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 1iq8B1 ALA 181 H -0.07 0.70 -0.13 -0.55 8.40 8.36 1iq8B1 ALA 181 HA -0.21 -0.05 0.37 -0.75 4.34 3.70 1iq8B1 ALA 181 HB3 -0.09 0.01 -0.02 -0.04 1.41 1.27 1iq8B1 ARG 182 H -0.07 0.50 -0.13 -0.55 8.46 8.20 1iq8B1 ARG 182 HA -0.04 0.21 0.48 -0.75 4.34 4.24 1iq8B1 ARG 182 HB2 -0.04 0.00 0.20 -0.04 1.90 2.02 1iq8B1 ARG 182 HB3 -0.01 -0.09 0.03 -0.04 1.80 1.69 1iq8B1 ARG 182 HG2 0.01 0.08 0.11 -0.04 1.67 1.83 1iq8B1 ARG 182 HG3 0.03 0.16 0.05 -0.04 1.67 1.87 1iq8B1 ARG 182 HD2 0.05 -0.09 -0.00 -0.04 3.22 3.14 1iq8B1 ARG 182 HD3 0.03 0.01 0.02 -0.04 3.22 3.23 1iq8B1 ARG 183 H -0.21 0.52 -0.11 -0.55 8.46 8.10 1iq8B1 ARG 183 HA -0.09 0.03 0.47 -0.75 4.34 3.99 1iq8B1 ARG 183 HB2 -0.28 0.05 0.18 -0.04 1.90 1.81 1iq8B1 ARG 183 HB3 -0.17 -0.08 -0.00 -0.04 1.80 1.51 1iq8B1 ARG 183 HG2 -0.68 0.31 0.10 -0.04 1.67 1.36 1iq8B1 ARG 183 HG3 -0.75 -0.12 -0.01 -0.04 1.67 0.75 1iq8B1 ARG 183 HD2 -0.11 0.04 -0.04 -0.04 3.22 3.06 1iq8B1 ARG 183 HD3 -0.10 -0.06 -0.01 -0.04 3.22 3.01 1iq8B1 LEU 184 H -0.13 0.61 0.06 -0.55 8.37 8.36 1iq8B1 LEU 184 HA 0.12 -0.04 0.40 -0.75 4.35 4.07 1iq8B1 LEU 184 HB2 -0.19 0.15 0.08 -0.04 1.64 1.64 1iq8B1 LEU 184 HB3 0.03 0.04 -0.08 -0.04 1.64 1.59 1iq8B1 LEU 184 HG -0.07 -0.08 -0.14 -0.04 1.64 1.30 1iq8B1 LEU 184 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1iq8B1 LEU 184 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.65 1iq8B1 SER 185 H -0.11 0.49 -0.31 -0.55 8.46 7.97 1iq8B1 SER 185 HA 0.14 -0.00 0.46 -0.75 4.49 4.33 1iq8B1 SER 185 HB2 -0.13 -0.03 0.25 -0.04 3.95 4.00 1iq8B1 SER 185 HB3 -0.05 0.17 0.23 -0.04 3.93 4.24 1iq8B1 SER 186 H 0.01 0.29 -0.38 -0.55 8.46 7.83 1iq8B1 SER 186 HA 0.02 0.07 0.60 -0.75 4.49 4.43 1iq8B1 SER 186 HB2 0.01 -0.13 0.12 -0.04 3.95 3.91 1iq8B1 SER 186 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 1iq8B1 MET 187 H 0.11 0.21 -0.31 -0.55 8.47 7.93 1iq8B1 MET 187 HA -0.02 0.03 0.64 -0.75 4.52 4.43 1iq8B1 MET 187 HB2 0.35 0.08 0.07 -0.04 2.15 2.62 1iq8B1 MET 187 HB3 -0.04 -0.08 0.02 -0.04 2.03 1.89 1iq8B1 MET 187 HG2 0.02 -0.04 -0.02 -0.04 2.63 2.54 1iq8B1 MET 187 HG3 0.06 0.18 -0.02 -0.04 2.56 2.74 1iq8B1 MET 187 HE3 0.01 -0.02 -0.32 -0.04 2.10 1.73 1iq8B1 ASN 188 H -0.22 0.06 0.10 -0.55 8.53 7.93 1iq8B1 ASN 188 HA -0.06 0.29 0.82 -0.75 4.76 5.05 1iq8B1 ASN 188 HB2 -0.09 0.04 0.08 -0.04 2.88 2.87 1iq8B1 ASN 188 HB3 -0.11 -0.02 0.11 -0.04 2.79 2.73 1iq8B1 ASN 188 HD21 -0.12 0.01 0.06 -0.04 7.03 6.94 1iq8B1 ASN 188 HD22 -0.09 0.02 0.02 -0.04 7.74 7.65 1iq8B1 PHE 189 H 0.10 0.53 0.20 -0.55 8.34 8.61 1iq8B1 PHE 189 HA -0.02 0.07 0.80 -0.75 4.62 4.73 1iq8B1 PHE 189 HB2 -0.02 0.14 -0.06 -0.04 3.15 3.17 1iq8B1 PHE 189 HB3 -0.08 -0.02 0.04 -0.04 3.06 2.96 1iq8B1 PHE 189 HD2 0.09 0.12 -0.16 -0.04 7.28 7.29 1iq8B1 PHE 189 HE2 0.05 -0.07 -0.12 -0.04 7.38 7.21 1iq8B1 PHE 189 HZ -0.20 0.12 0.06 -0.04 7.32 7.27 1iq8B1 GLU 190 H 0.08 0.20 0.27 -0.55 8.60 8.61 1iq8B1 GLU 190 HA -0.06 0.32 0.98 -0.75 4.29 4.78 1iq8B1 GLU 190 HB2 -0.06 -0.01 -0.08 -0.04 2.09 1.90 1iq8B1 GLU 190 HB3 -0.03 0.05 0.04 -0.04 1.99 2.02 1iq8B1 GLU 190 HG2 0.03 0.13 0.22 -0.04 2.34 2.67 1iq8B1 GLU 190 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1iq8B1 ILE 191 H -0.15 0.28 0.21 -0.55 8.25 8.04 1iq8B1 ILE 191 HA -0.26 0.36 0.87 -0.75 4.18 4.40 1iq8B1 ILE 191 HB -0.10 -0.13 -0.12 -0.04 1.89 1.50 1iq8B1 ILE 191 HG12 -0.20 0.14 -0.19 -0.04 1.49 1.20 1iq8B1 ILE 191 HG13 -0.12 -0.08 -0.60 -0.04 1.21 0.37 1iq8B1 ILE 191 HG23 -0.09 -0.01 -0.33 -0.04 0.93 0.46 1iq8B1 ILE 191 HD13 -0.07 -0.02 -0.23 -0.04 0.88 0.51 1iq8B1 HIS 192 H -0.12 0.69 0.10 -0.55 8.41 8.54 1iq8B1 HIS 192 HA -0.12 0.21 1.08 -0.75 4.63 5.05 1iq8B1 HIS 192 HB2 -0.07 0.09 0.12 -0.04 3.26 3.36 1iq8B1 HIS 192 HB3 -0.08 -0.03 0.04 -0.04 3.20 3.08 1iq8B1 HIS 192 HD2 -0.04 0.07 -0.11 -0.04 6.97 6.85 1iq8B1 HIS 192 HE1 0.06 0.02 -0.21 -0.04 7.75 7.57 1iq8B1 PRO 193 HA -0.06 0.19 0.73 -0.51 4.44 4.79 1iq8B1 PRO 193 HB2 -0.33 -0.09 -0.13 -0.04 2.28 1.68 1iq8B1 PRO 193 HB3 -0.40 -0.03 -0.02 -0.04 2.02 1.53 1iq8B1 PRO 193 HG2 -0.27 -0.04 -0.12 -0.04 2.03 1.56 1iq8B1 PRO 193 HG3 -0.10 0.06 -0.18 -0.04 2.03 1.77 1iq8B1 PRO 193 HD2 -0.18 0.01 -0.35 -0.04 3.68 3.12 1iq8B1 PRO 193 HD3 -0.13 0.26 -0.36 -0.04 3.65 3.38 1iq8B1 ILE 194 H -0.06 0.53 0.39 -0.55 8.25 8.56 1iq8B1 ILE 194 HA -0.06 0.16 0.86 -0.75 4.18 4.39 1iq8B1 ILE 194 HB -0.01 -0.12 0.17 -0.04 1.89 1.89 1iq8B1 ILE 194 HG12 -0.04 0.05 -0.07 -0.04 1.49 1.38 1iq8B1 ILE 194 HG13 -0.04 0.05 -0.26 -0.04 1.21 0.92 1iq8B1 ILE 194 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1iq8B1 ILE 194 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 1iq8B1 GLY 195 H -0.07 0.68 0.16 -0.55 8.43 8.65 1iq8B1 GLY 195 HA2 0.01 0.06 0.81 -0.51 4.01 4.39 1iq8B1 GLY 195 HA3 -0.09 0.01 0.22 -0.51 4.01 3.64 1iq8B1 GLY 196 H 0.06 0.07 0.08 -0.55 8.43 8.10 1iq8B1 GLY 196 HA2 0.06 0.04 0.20 -0.51 4.01 3.80 1iq8B1 GLY 196 HA3 0.03 0.20 0.39 -0.51 4.01 4.13 1iq8B1 VAL 197 H 0.08 0.10 -0.24 -0.55 8.24 7.62 1iq8B1 VAL 197 HA 0.05 0.26 0.93 -0.75 4.13 4.62 1iq8B1 VAL 197 HB 0.07 -0.08 0.01 -0.04 2.12 2.08 1iq8B1 VAL 197 HG13 0.04 0.06 -0.29 -0.04 0.97 0.74 1iq8B1 VAL 197 HG23 0.08 0.00 -0.18 -0.04 0.95 0.81 1iq8B1 VAL 198 H 0.10 0.04 -0.08 -0.55 8.24 7.76 1iq8B1 VAL 198 HA 0.07 0.10 0.34 -0.75 4.13 3.89 1iq8B1 VAL 198 HB 0.16 0.04 0.06 -0.04 2.12 2.34 1iq8B1 VAL 198 HG13 0.13 0.01 -0.12 -0.04 0.97 0.94 1iq8B1 VAL 198 HG23 0.04 -0.01 0.02 -0.04 0.95 0.97 1iq8B1 PRO 199 HA 0.05 0.08 0.37 -0.51 4.44 4.43 1iq8B1 PRO 199 HB2 0.03 0.05 -0.04 -0.04 2.28 2.27 1iq8B1 PRO 199 HB3 0.03 0.07 0.04 -0.04 2.02 2.11 1iq8B1 PRO 199 HG2 0.05 0.09 -0.00 -0.04 2.03 2.13 1iq8B1 PRO 199 HG3 0.07 0.06 -0.01 -0.04 2.03 2.10 1iq8B1 PRO 199 HD2 0.07 0.20 -0.27 -0.04 3.68 3.63 1iq8B1 PRO 199 HD3 0.11 0.01 0.01 -0.04 3.65 3.75 1iq8B1 LEU 200 H 0.03 0.18 -0.54 -0.55 8.37 7.49 1iq8B1 LEU 200 HA -0.02 0.06 0.41 -0.75 4.35 4.05 1iq8B1 LEU 200 HB2 0.03 0.13 0.06 -0.04 1.64 1.81 1iq8B1 LEU 200 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.62 1iq8B1 LEU 200 HG 0.02 0.01 0.00 -0.04 1.64 1.62 1iq8B1 LEU 200 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 1iq8B1 LEU 200 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 1iq8B1 LEU 201 H 0.05 0.61 -0.06 -0.55 8.37 8.42 1iq8B1 LEU 201 HA -0.06 -0.02 0.28 -0.75 4.35 3.79 1iq8B1 LEU 201 HB2 0.10 0.09 0.12 -0.04 1.64 1.92 1iq8B1 LEU 201 HB3 0.17 -0.06 -0.02 -0.04 1.64 1.69 1iq8B1 LEU 201 HG 0.11 0.15 -0.02 -0.04 1.64 1.84 1iq8B1 LEU 201 HD13 0.14 -0.02 -0.19 -0.04 0.93 0.82 1iq8B1 LEU 201 HD23 0.29 -0.02 -0.09 -0.04 0.89 1.02 1iq8B1 GLU 202 H 0.06 0.54 -0.15 -0.55 8.60 8.51 1iq8B1 GLU 202 HA 0.14 0.02 0.37 -0.75 4.29 4.07 1iq8B1 GLU 202 HB2 0.04 0.07 0.02 -0.04 2.09 2.19 1iq8B1 GLU 202 HB3 0.06 -0.01 0.03 -0.04 1.99 2.02 1iq8B1 GLU 202 HG2 0.12 -0.08 0.01 -0.04 2.34 2.35 1iq8B1 GLU 202 HG3 0.09 0.40 0.06 -0.04 2.34 2.84 1iq8B1 SER 203 H -0.01 0.35 -0.39 -0.55 8.46 7.86 1iq8B1 SER 203 HA -0.06 0.12 0.62 -0.75 4.49 4.41 1iq8B1 SER 203 HB2 -0.04 0.03 0.13 -0.04 3.95 4.02 1iq8B1 SER 203 HB3 -0.04 -0.06 0.14 -0.04 3.93 3.94 1iq8B1 TYR 204 H 0.01 0.41 -0.67 -0.55 8.29 7.48 1iq8B1 TYR 204 HA -1.27 0.05 0.28 -0.75 4.56 2.86 1iq8B1 TYR 204 HB2 -0.25 0.17 -0.24 -0.04 3.06 2.69 1iq8B1 TYR 204 HB3 -0.45 -0.18 0.26 -0.04 2.98 2.58 1iq8B1 TYR 204 HD2 -0.73 0.10 0.03 -0.04 7.15 6.51 1iq8B1 TYR 204 HE2 -0.04 0.00 0.01 -0.04 6.85 6.79 1iq8B1 ARG 205 H -0.25 0.69 -0.26 -0.55 8.46 8.09 1iq8B1 ARG 205 HA -0.08 0.13 0.68 -0.75 4.34 4.31 1iq8B1 ARG 205 HB2 -0.07 -0.01 0.14 -0.04 1.90 1.93 1iq8B1 ARG 205 HB3 -0.03 -0.12 0.14 -0.04 1.80 1.75 1iq8B1 ARG 205 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.60 1iq8B1 ARG 205 HG3 -0.05 0.19 -0.16 -0.04 1.67 1.60 1iq8B1 ARG 205 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 1iq8B1 ARG 205 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.13 1iq8B1 PHE 206 H -0.28 0.48 -0.44 -0.55 8.34 7.55 1iq8B1 PHE 206 HA 0.02 0.05 0.28 -0.75 4.62 4.22 1iq8B1 PHE 206 HB2 0.02 0.13 -0.07 -0.04 3.15 3.18 1iq8B1 PHE 206 HB3 0.02 0.03 -0.04 -0.04 3.06 3.04 1iq8B1 PHE 206 HD2 -0.08 -0.05 -0.22 -0.04 7.28 6.89 1iq8B1 PHE 206 HE2 -0.59 -0.01 -0.05 -0.04 7.38 6.70 1iq8B1 PHE 206 HZ -1.06 0.03 -0.04 -0.04 7.32 6.21 1iq8B1 ARG 207 H 0.13 0.16 -0.14 -0.55 8.46 8.05 1iq8B1 ARG 207 HA 0.14 0.12 0.45 -0.75 4.34 4.28 1iq8B1 ARG 207 HB2 0.09 0.02 0.06 -0.04 1.90 2.03 1iq8B1 ARG 207 HB3 0.06 0.03 -0.06 -0.04 1.80 1.79 1iq8B1 ARG 207 HG2 0.09 0.00 0.05 -0.04 1.67 1.78 1iq8B1 ARG 207 HG3 0.07 0.05 -0.24 -0.04 1.67 1.51 1iq8B1 ARG 207 HD2 0.05 -0.02 -0.12 -0.04 3.22 3.09 1iq8B1 ARG 207 HD3 0.04 0.04 -0.04 -0.04 3.22 3.23 1iq8B1 ASP 208 H 0.05 0.13 -0.27 -0.55 8.40 7.76 1iq8B1 ASP 208 HA 0.03 0.08 0.42 -0.75 4.63 4.41 1iq8B1 ASP 208 HB2 0.01 0.13 0.07 -0.04 2.71 2.88 1iq8B1 ASP 208 HB3 0.00 0.03 -0.01 -0.04 2.70 2.67 1iq8B1 VAL 209 H 0.08 0.26 -0.32 -0.55 8.24 7.71 1iq8B1 VAL 209 HA 0.05 0.04 0.36 -0.75 4.13 3.83 1iq8B1 VAL 209 HB 0.17 0.13 0.08 -0.04 2.12 2.46 1iq8B1 VAL 209 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.90 1iq8B1 VAL 209 HG23 0.09 0.03 -0.09 -0.04 0.95 0.94 1iq8B1 VAL 210 H 0.11 0.45 -0.22 -0.55 8.24 8.03 1iq8B1 VAL 210 HA 0.07 0.04 0.35 -0.75 4.13 3.84 1iq8B1 VAL 210 HB 0.13 0.12 0.20 -0.04 2.12 2.53 1iq8B1 VAL 210 HG13 0.16 -0.00 -0.21 -0.04 0.97 0.89 1iq8B1 VAL 210 HG23 0.16 0.06 0.01 -0.04 0.95 1.14 1iq8B1 ASP 211 H 0.06 0.42 -0.15 -0.55 8.40 8.18 1iq8B1 ASP 211 HA -0.05 0.06 0.38 -0.75 4.63 4.26 1iq8B1 ASP 211 HB2 0.04 0.07 0.11 -0.04 2.71 2.89 1iq8B1 ASP 211 HB3 0.04 -0.05 0.01 -0.04 2.70 2.65 1iq8B1 ILE 212 H 0.01 0.46 -0.27 -0.55 8.25 7.90 1iq8B1 ILE 212 HA -0.02 -0.02 0.36 -0.75 4.18 3.75 1iq8B1 ILE 212 HB 0.01 0.06 0.12 -0.04 1.89 2.03 1iq8B1 ILE 212 HG12 -0.00 0.00 -0.06 -0.04 1.49 1.40 1iq8B1 ILE 212 HG13 -0.00 0.09 0.00 -0.04 1.21 1.26 1iq8B1 ILE 212 HG23 -0.00 -0.01 -0.23 -0.04 0.93 0.64 1iq8B1 ILE 212 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.63 1iq8B1 VAL 213 H -0.02 0.68 -0.09 -0.55 8.24 8.27 1iq8B1 VAL 213 HA -0.05 -0.01 0.38 -0.75 4.13 3.69 1iq8B1 VAL 213 HB -0.01 0.07 0.14 -0.04 2.12 2.28 1iq8B1 VAL 213 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.72 1iq8B1 VAL 213 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 1iq8B1 ILE 214 H -0.17 0.65 -0.05 -0.55 8.25 8.13 1iq8B1 ILE 214 HA -0.55 0.12 0.44 -0.75 4.18 3.44 1iq8B1 ILE 214 HB -0.51 0.01 0.11 -0.04 1.89 1.46 1iq8B1 ILE 214 HG12 -0.35 0.05 0.04 -0.04 1.49 1.19 1iq8B1 ILE 214 HG13 -0.16 0.09 0.10 -0.04 1.21 1.20 1iq8B1 ILE 214 HG23 -0.71 -0.01 -0.08 -0.04 0.93 0.09 1iq8B1 ILE 214 HD13 -0.06 -0.02 0.03 -0.04 0.88 0.79 1iq8B1 SER 215 H -0.17 0.48 -0.18 -0.55 8.46 8.04 1iq8B1 SER 215 HA -0.10 0.01 0.39 -0.75 4.49 4.03 1iq8B1 SER 215 HB2 -0.05 0.07 0.12 -0.04 3.95 4.05 1iq8B1 SER 215 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 1iq8B1 SER 216 H -0.10 0.42 -0.33 -0.55 8.46 7.91 1iq8B1 SER 216 HA -0.06 -0.00 0.28 -0.75 4.49 3.95 1iq8B1 SER 216 HB2 -0.07 0.16 0.16 -0.04 3.95 4.16 1iq8B1 SER 216 HB3 -0.07 -0.02 -0.05 -0.04 3.93 3.75 1iq8B1 LYS 217 H -0.15 0.65 -0.01 -0.55 8.42 8.36 1iq8B1 LYS 217 HA -0.01 0.02 0.30 -0.75 4.32 3.87 1iq8B1 LYS 217 HB2 -0.41 -0.04 0.14 -0.04 1.87 1.52 1iq8B1 LYS 217 HB3 0.10 0.03 0.01 -0.04 1.79 1.89 1iq8B1 LYS 217 HG2 -0.04 -0.14 -0.00 -0.04 1.46 1.23 1iq8B1 LYS 217 HG3 -0.09 -0.04 -0.07 -0.04 1.46 1.22 1iq8B1 LYS 217 HD2 0.01 -0.12 -0.17 -0.04 1.69 1.37 1iq8B1 LYS 217 HD3 0.13 0.47 0.13 -0.04 1.68 2.38 1iq8B1 LYS 217 HE2 0.14 -0.03 0.03 -0.04 2.99 3.09 1iq8B1 LYS 217 HE3 0.03 -0.07 0.00 -0.04 2.99 2.90 1iq8B1 MET 218 H -0.16 0.50 -0.30 -0.55 8.47 7.97 1iq8B1 MET 218 HA 0.25 0.03 0.40 -0.75 4.52 4.45 1iq8B1 MET 218 HB2 -0.03 0.11 0.11 -0.04 2.15 2.29 1iq8B1 MET 218 HB3 0.07 -0.08 0.01 -0.04 2.03 1.98 1iq8B1 MET 218 HG2 0.21 -0.06 0.04 -0.04 2.63 2.78 1iq8B1 MET 218 HG3 -0.29 0.12 0.06 -0.04 2.56 2.41 1iq8B1 MET 218 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.09 1iq8B1 ALA 219 H -0.00 0.39 -0.37 -0.55 8.40 7.87 1iq8B1 ALA 219 HA 0.04 0.18 0.87 -0.75 4.34 4.68 1iq8B1 ALA 219 HB3 0.00 -0.05 0.09 -0.04 1.41 1.41 1iq8B1 LEU 220 H 0.03 0.39 -0.27 -0.55 8.37 7.98 1iq8B1 LEU 220 HA -0.05 0.16 0.87 -0.75 4.35 4.57 1iq8B1 LEU 220 HB2 0.01 0.07 -0.02 -0.04 1.64 1.65 1iq8B1 LEU 220 HB3 0.01 0.07 -0.07 -0.04 1.64 1.60 1iq8B1 LEU 220 HG -0.09 0.17 -0.20 -0.04 1.64 1.49 1iq8B1 LEU 220 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 1iq8B1 LEU 220 HD23 -0.37 0.01 -0.02 -0.04 0.89 0.47 1iq8B1 ARG 221 H 0.03 0.12 0.12 -0.55 8.46 8.18 1iq8B1 ARG 221 HA 0.03 0.09 0.43 -0.75 4.34 4.13 1iq8B1 ARG 221 HB2 0.04 -0.03 0.15 -0.04 1.90 2.03 1iq8B1 ARG 221 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.71 1iq8B1 ARG 221 HG2 0.03 -0.03 0.04 -0.04 1.67 1.67 1iq8B1 ARG 221 HG3 0.05 0.03 0.15 -0.04 1.67 1.86 1iq8B1 ARG 221 HD2 0.03 0.13 0.09 -0.04 3.22 3.43 1iq8B1 ARG 221 HD3 0.04 -0.00 0.07 -0.04 3.22 3.29 1iq8B1 PRO 222 HA 0.01 0.15 0.36 -0.51 4.44 4.46 1iq8B1 PRO 222 HB2 0.17 -0.05 -0.02 -0.04 2.28 2.33 1iq8B1 PRO 222 HB3 0.05 0.03 0.08 -0.04 2.02 2.13 1iq8B1 PRO 222 HG2 0.19 -0.07 -0.00 -0.04 2.03 2.10 1iq8B1 PRO 222 HG3 0.16 0.18 0.08 -0.04 2.03 2.40 1iq8B1 PRO 222 HD2 0.05 0.02 0.17 -0.04 3.68 3.87 1iq8B1 PRO 222 HD3 0.07 0.23 0.31 -0.04 3.65 4.22 1iq8B1 ASP 223 H -0.21 0.07 -0.47 -0.55 8.40 7.24 1iq8B1 ASP 223 HA -0.96 0.10 0.47 -0.75 4.63 3.48 1iq8B1 ASP 223 HB2 -0.70 -0.05 0.10 -0.04 2.71 2.02 1iq8B1 ASP 223 HB3 -1.14 -0.05 -0.15 -0.04 2.70 1.32 1iq8B1 ARG 224 H -0.07 0.37 -0.42 -0.55 8.46 7.78 1iq8B1 ARG 224 HA -0.17 0.22 0.92 -0.75 4.34 4.56 1iq8B1 ARG 224 HB2 0.03 0.04 0.00 -0.04 1.90 1.94 1iq8B1 ARG 224 HB3 -0.16 -0.01 -0.10 -0.04 1.80 1.49 1iq8B1 ARG 224 HG2 -0.08 0.08 -0.04 -0.04 1.67 1.59 1iq8B1 ARG 224 HG3 -0.04 -0.13 -0.22 -0.04 1.67 1.23 1iq8B1 ARG 224 HD2 0.17 -0.08 -0.01 -0.04 3.22 3.26 1iq8B1 ARG 224 HD3 -0.15 -0.10 -0.22 -0.04 3.22 2.71 1iq8B1 PRO 225 HA -0.51 0.09 0.38 -0.51 4.44 3.89 1iq8B1 PRO 225 HB2 -0.36 -0.13 -0.10 -0.04 2.28 1.65 1iq8B1 PRO 225 HB3 -0.63 -0.03 -0.05 -0.04 2.02 1.26 1iq8B1 PRO 225 HG2 -0.57 -0.01 -0.05 -0.04 2.03 1.36 1iq8B1 PRO 225 HG3 -2.20 0.05 -0.05 -0.04 2.03 -0.22 1iq8B1 PRO 225 HD2 -0.33 0.31 0.34 -0.04 3.68 3.95 1iq8B1 PRO 225 HD3 -0.42 0.24 0.25 -0.04 3.65 3.68 1iq8B1 VAL 226 H -0.15 0.13 0.19 -0.55 8.24 7.86 1iq8B1 VAL 226 HA -0.05 0.33 0.95 -0.75 4.13 4.60 1iq8B1 VAL 226 HB -0.07 0.09 0.29 -0.04 2.12 2.39 1iq8B1 VAL 226 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.69 1iq8B1 VAL 226 HG23 -0.02 0.07 -0.09 -0.04 0.95 0.87 1iq8B1 HIS 227 H 0.01 0.47 0.00 -0.55 8.41 8.35 1iq8B1 HIS 227 HA -0.24 0.19 0.81 -0.75 4.63 4.63 1iq8B1 HIS 227 HB2 -0.11 0.08 -0.26 -0.04 3.26 2.93 1iq8B1 HIS 227 HB3 -0.06 -0.07 -0.06 -0.04 3.20 2.96 1iq8B1 HIS 227 HD2 -0.10 0.21 -0.76 -0.04 6.97 6.27 1iq8B1 HIS 227 HE1 0.08 -0.02 -0.28 -0.04 7.75 7.49 1iq8B1 LEU 228 H -0.19 0.68 0.22 -0.55 8.37 8.53 1iq8B1 LEU 228 HA 0.01 0.11 0.70 -0.75 4.35 4.41 1iq8B1 LEU 228 HB2 -0.14 0.09 0.08 -0.04 1.64 1.62 1iq8B1 LEU 228 HB3 -0.08 -0.03 0.24 -0.04 1.64 1.73 1iq8B1 LEU 228 HG 0.11 -0.10 -0.14 -0.04 1.64 1.47 1iq8B1 LEU 228 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 1iq8B1 LEU 228 HD23 0.16 0.00 -0.05 -0.04 0.89 0.96 1iq8B1 PHE 229 H 0.05 0.39 0.18 -0.55 8.34 8.41 1iq8B1 PHE 229 HA -0.20 -0.04 0.26 -0.75 4.62 3.88 1iq8B1 PHE 229 HB2 -0.33 0.08 -0.02 -0.04 3.15 2.84 1iq8B1 PHE 229 HB3 -0.15 -0.06 0.09 -0.04 3.06 2.90 1iq8B1 PHE 229 HD2 -0.48 -0.00 -0.15 -0.04 7.28 6.61 1iq8B1 PHE 229 HE2 -0.17 0.01 -0.14 -0.04 7.38 7.04 1iq8B1 PHE 229 HZ -0.13 -0.08 -0.11 -0.04 7.32 6.95 1iq8B1 GLY 230 H -0.45 0.14 0.14 -0.55 8.43 7.71 1iq8B1 GLY 230 HA2 -0.32 -0.01 0.31 -0.51 4.01 3.48 1iq8B1 GLY 230 HA3 -0.21 0.05 0.51 -0.51 4.01 3.85 1iq8B1 ALA 231 H 0.09 0.46 -0.20 -0.55 8.40 8.20 1iq8B1 ALA 231 HA 0.17 0.04 0.57 -0.75 4.34 4.37 1iq8B1 ALA 231 HB3 0.33 0.03 0.07 -0.04 1.41 1.80 1iq8B1 GLY 232 H 0.09 0.32 0.06 -0.55 8.43 8.36 1iq8B1 GLY 232 HA2 0.17 0.22 0.50 -0.51 4.01 4.38 1iq8B1 GLY 232 HA3 0.03 -0.23 0.35 -0.51 4.01 3.66 1iq8B1 HIS 233 H 0.14 0.14 -0.19 -0.55 8.41 7.95 1iq8B1 HIS 233 HA -0.22 0.27 0.94 -0.75 4.63 4.87 1iq8B1 HIS 233 HB2 -0.05 -0.02 -0.04 -0.04 3.26 3.11 1iq8B1 HIS 233 HB3 -0.04 -0.02 0.06 -0.04 3.20 3.15 1iq8B1 HIS 233 HD2 0.16 -0.01 -0.09 -0.04 6.97 6.98 1iq8B1 HIS 233 HE1 -0.03 0.36 0.07 -0.04 7.75 8.11 1iq8B1 PRO 234 HA -2.65 0.04 0.28 -0.51 4.44 1.60 1iq8B1 PRO 234 HB2 -0.31 0.10 -0.12 -0.04 2.28 1.91 1iq8B1 PRO 234 HB3 -0.45 0.07 0.01 -0.04 2.02 1.61 1iq8B1 PRO 234 HG2 -0.37 0.04 -0.14 -0.04 2.03 1.52 1iq8B1 PRO 234 HG3 -0.40 0.04 -0.03 -0.04 2.03 1.61 1iq8B1 PRO 234 HD2 -1.09 0.15 0.10 -0.04 3.68 2.80 1iq8B1 PRO 234 HD3 -0.59 0.20 0.24 -0.04 3.65 3.46 1iq8B1 ILE 235 H 0.47 0.01 -0.61 -0.55 8.25 7.57 1iq8B1 ILE 235 HA -0.14 0.42 0.39 -0.75 4.18 4.10 1iq8B1 ILE 235 HB -0.25 -0.01 -0.12 -0.04 1.89 1.47 1iq8B1 ILE 235 HG12 -0.35 -0.06 -0.06 -0.04 1.49 0.97 1iq8B1 ILE 235 HG13 -0.13 0.16 -0.02 -0.04 1.21 1.18 1iq8B1 ILE 235 HG23 -0.42 -0.03 -0.15 -0.04 0.93 0.30 1iq8B1 ILE 235 HD13 -0.23 -0.02 -0.14 -0.04 0.88 0.45 1iq8B1 VAL 236 H -0.22 0.36 -0.24 -0.55 8.24 7.59 1iq8B1 VAL 236 HA -0.23 0.21 0.81 -0.75 4.13 4.17 1iq8B1 VAL 236 HB 0.01 -0.03 0.06 -0.04 2.12 2.11 1iq8B1 VAL 236 HG13 -0.33 -0.01 -0.11 -0.04 0.97 0.48 1iq8B1 VAL 236 HG23 0.18 0.06 -0.16 -0.04 0.95 1.00 1iq8B1 PHE 237 H -0.20 0.37 -0.26 -0.55 8.34 7.70 1iq8B1 PHE 237 HA -0.31 0.05 0.25 -0.75 4.62 3.85 1iq8B1 PHE 237 HB2 -0.19 0.09 0.07 -0.04 3.15 3.08 1iq8B1 PHE 237 HB3 -0.29 0.05 -0.13 -0.04 3.06 2.65 1iq8B1 PHE 237 HD2 -0.36 -0.04 -0.18 -0.04 7.28 6.65 1iq8B1 PHE 237 HE2 -0.22 0.08 -0.20 -0.04 7.38 7.00 1iq8B1 PHE 237 HZ -0.20 -0.02 -0.31 -0.04 7.32 6.74 1iq8B1 ALA 238 H 0.03 0.22 -0.12 -0.55 8.40 7.98 1iq8B1 ALA 238 HA -0.02 0.08 0.34 -0.75 4.34 3.99 1iq8B1 ALA 238 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.30 1iq8B1 LEU 239 H -0.02 0.12 -0.30 -0.55 8.37 7.63 1iq8B1 LEU 239 HA 0.03 0.04 0.30 -0.75 4.35 3.97 1iq8B1 LEU 239 HB2 -0.01 0.01 0.03 -0.04 1.64 1.63 1iq8B1 LEU 239 HB3 -0.01 0.05 0.06 -0.04 1.64 1.69 1iq8B1 LEU 239 HG 0.11 0.03 -0.32 -0.04 1.64 1.42 1iq8B1 LEU 239 HD13 0.22 0.01 -0.07 -0.04 0.93 1.05 1iq8B1 LEU 239 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.77 1iq8B1 ALA 240 H 0.12 0.69 -0.09 -0.55 8.40 8.57 1iq8B1 ALA 240 HA 0.12 0.01 0.38 -0.75 4.34 4.10 1iq8B1 ALA 240 HB3 0.35 -0.01 0.02 -0.04 1.41 1.72 1iq8B1 VAL 241 H 0.14 0.68 -0.09 -0.55 8.24 8.42 1iq8B1 VAL 241 HA 0.08 0.14 0.55 -0.75 4.13 4.14 1iq8B1 VAL 241 HB 0.01 0.04 0.11 -0.04 2.12 2.23 1iq8B1 VAL 241 HG13 -0.03 0.00 -0.04 -0.04 0.97 0.86 1iq8B1 VAL 241 HG23 0.16 0.05 0.03 -0.04 0.95 1.15 1iq8B1 ALA 242 H -0.05 0.46 -0.29 -0.55 8.40 7.98 1iq8B1 ALA 242 HA -0.28 0.03 0.52 -0.75 4.34 3.86 1iq8B1 ALA 242 HB3 -0.48 0.00 0.07 -0.04 1.41 0.96 1iq8B1 MET 243 H 0.04 0.30 -0.58 -0.55 8.47 7.68 1iq8B1 MET 243 HA 0.27 0.11 0.71 -0.75 4.52 4.86 1iq8B1 MET 243 HB2 0.08 0.11 0.05 -0.04 2.15 2.35 1iq8B1 MET 243 HB3 0.09 -0.04 0.05 -0.04 2.03 2.09 1iq8B1 MET 243 HG2 0.21 -0.00 -0.06 -0.04 2.63 2.74 1iq8B1 MET 243 HG3 0.13 0.21 -0.03 -0.04 2.56 2.83 1iq8B1 MET 243 HE3 0.10 -0.01 -0.17 -0.04 2.10 1.98 1iq8B1 GLY 244 H 0.02 0.27 -0.45 -0.55 8.43 7.72 1iq8B1 GLY 244 HA2 -0.01 0.17 0.22 -0.51 4.01 3.88 1iq8B1 GLY 244 HA3 0.04 0.18 0.65 -0.51 4.01 4.36 1iq8B1 VAL 245 H 0.01 0.22 0.07 -0.55 8.24 7.99 1iq8B1 VAL 245 HA -0.10 0.11 0.67 -0.75 4.13 4.05 1iq8B1 VAL 245 HB -0.04 -0.05 -0.25 -0.04 2.12 1.73 1iq8B1 VAL 245 HG13 -0.65 -0.05 -0.14 -0.04 0.97 0.09 1iq8B1 VAL 245 HG23 -0.03 -0.00 -0.13 -0.04 0.95 0.74 1iq8B1 ASP 246 H -0.17 0.62 0.41 -0.55 8.40 8.71 1iq8B1 ASP 246 HA -0.02 0.22 1.00 -0.75 4.63 5.08 1iq8B1 ASP 246 HB2 -0.14 -0.07 0.02 -0.04 2.71 2.48 1iq8B1 ASP 246 HB3 0.07 -0.05 0.05 -0.04 2.70 2.73 1iq8B1 LEU 247 H -0.37 0.42 0.33 -0.55 8.37 8.20 1iq8B1 LEU 247 HA -0.20 0.39 1.08 -0.75 4.35 4.87 1iq8B1 LEU 247 HB2 -0.37 -0.15 -0.13 -0.04 1.64 0.96 1iq8B1 LEU 247 HB3 -0.53 0.01 -0.08 -0.04 1.64 0.99 1iq8B1 LEU 247 HG -0.18 -0.07 -0.61 -0.04 1.64 0.75 1iq8B1 LEU 247 HD13 -0.16 -0.00 -0.29 -0.04 0.93 0.44 1iq8B1 LEU 247 HD23 -0.12 0.03 -0.11 -0.04 0.89 0.65 1iq8B1 PHE 248 H -0.10 0.57 0.38 -0.55 8.34 8.63 1iq8B1 PHE 248 HA -0.04 0.14 0.77 -0.75 4.62 4.73 1iq8B1 PHE 248 HB2 -0.27 -0.06 -0.06 -0.04 3.15 2.72 1iq8B1 PHE 248 HB3 -0.05 0.25 0.08 -0.04 3.06 3.29 1iq8B1 PHE 248 HD2 -0.13 0.13 -0.15 -0.04 7.28 7.09 1iq8B1 PHE 248 HE2 -0.07 0.02 -0.21 -0.04 7.38 7.07 1iq8B1 PHE 248 HZ -0.07 0.05 -0.17 -0.04 7.32 7.09 1iq8B1 ASP 249 H 0.12 0.25 0.03 -0.55 8.40 8.25 1iq8B1 ASP 249 HA -0.05 0.34 0.80 -0.75 4.63 4.96 1iq8B1 ASP 249 HB2 -0.09 0.10 -0.06 -0.04 2.71 2.62 1iq8B1 ASP 249 HB3 0.05 0.08 -0.23 -0.04 2.70 2.55 1iq8B1 SER 250 H -0.06 0.58 0.11 -0.55 8.46 8.54 1iq8B1 SER 250 HA -0.02 0.08 1.08 -0.75 4.49 4.87 1iq8B1 SER 250 HB2 0.04 0.11 -0.11 -0.04 3.95 3.95 1iq8B1 SER 250 HB3 -0.03 0.08 0.02 -0.04 3.93 3.96 1iq8B1 ALA 251 H -0.06 0.09 0.24 -0.55 8.40 8.12 1iq8B1 ALA 251 HA -0.09 0.28 0.88 -0.75 4.34 4.66 1iq8B1 ALA 251 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 1iq8B1 SER 252 H -0.08 -0.05 0.18 -0.55 8.46 7.96 1iq8B1 SER 252 HA -0.09 0.07 0.38 -0.75 4.49 4.10 1iq8B1 SER 252 HB2 -0.26 0.11 0.01 -0.04 3.95 3.77 1iq8B1 SER 252 HB3 -0.94 0.09 -0.06 -0.04 3.93 2.98 1iq8B1 TYR 253 H 0.03 0.11 -0.25 -0.55 8.29 7.63 1iq8B1 TYR 253 HA -0.20 0.08 0.32 -0.75 4.56 4.00 1iq8B1 TYR 253 HB2 -0.16 0.08 -0.01 -0.04 3.06 2.92 1iq8B1 TYR 253 HB3 -0.19 0.03 -0.00 -0.04 2.98 2.77 1iq8B1 TYR 253 HD2 -0.14 -0.01 -0.22 -0.04 7.15 6.73 1iq8B1 TYR 253 HE2 -0.15 0.03 0.05 -0.04 6.85 6.74 1iq8B1 ALA 254 H -1.10 0.16 -0.39 -0.55 8.40 6.52 1iq8B1 ALA 254 HA -0.29 0.15 0.70 -0.75 4.34 4.15 1iq8B1 ALA 254 HB3 -0.66 0.02 0.08 -0.04 1.41 0.81 1iq8B1 LEU 255 H -0.21 0.46 0.13 -0.55 8.37 8.20 1iq8B1 LEU 255 HA -0.01 0.06 0.43 -0.75 4.35 4.07 1iq8B1 LEU 255 HB2 0.09 -0.07 0.05 -0.04 1.64 1.68 1iq8B1 LEU 255 HB3 0.09 0.02 -0.01 -0.04 1.64 1.70 1iq8B1 LEU 255 HG -0.08 0.14 0.03 -0.04 1.64 1.70 1iq8B1 LEU 255 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.83 1iq8B1 LEU 255 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83 1iq8B1 TYR 256 H 0.20 0.80 -0.09 -0.55 8.29 8.65 1iq8B1 TYR 256 HA 0.02 0.04 0.41 -0.75 4.56 4.28 1iq8B1 TYR 256 HB2 0.01 0.13 0.01 -0.04 3.06 3.18 1iq8B1 TYR 256 HB3 0.06 0.05 -0.15 -0.04 2.98 2.89 1iq8B1 TYR 256 HD2 0.06 -0.05 -0.17 -0.04 7.15 6.95 1iq8B1 TYR 256 HE2 0.18 -0.01 -0.09 -0.04 6.85 6.89 1iq8B1 ALA 257 H 0.09 0.25 -0.32 -0.55 8.40 7.87 1iq8B1 ALA 257 HA 0.11 0.05 0.39 -0.75 4.34 4.14 1iq8B1 ALA 257 HB3 0.04 0.10 0.15 -0.04 1.41 1.66 1iq8B1 LYS 258 H 0.02 0.41 -0.25 -0.55 8.42 8.05 1iq8B1 LYS 258 HA 0.02 0.02 0.47 -0.75 4.32 4.08 1iq8B1 LYS 258 HB2 0.01 0.12 0.11 -0.04 1.87 2.07 1iq8B1 LYS 258 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 1iq8B1 LYS 258 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 1iq8B1 LYS 258 HG3 -0.02 0.17 0.04 -0.04 1.46 1.61 1iq8B1 LYS 258 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1iq8B1 LYS 258 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 1iq8B1 LYS 258 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 1iq8B1 LYS 258 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.79 1iq8B1 ASP 259 H 0.04 0.37 -0.47 -0.55 8.40 7.79 1iq8B1 ASP 259 HA 0.01 0.16 0.86 -0.75 4.63 4.90 1iq8B1 ASP 259 HB2 -0.03 0.03 0.12 -0.04 2.71 2.79 1iq8B1 ASP 259 HB3 -0.03 -0.05 0.17 -0.04 2.70 2.75 1iq8B1 ASP 260 H 0.04 0.41 -0.40 -0.55 8.40 7.91 1iq8B1 ASP 260 HA 0.07 0.09 0.29 -0.75 4.63 4.32 1iq8B1 ASP 260 HB2 0.02 0.14 -0.14 -0.04 2.71 2.69 1iq8B1 ASP 260 HB3 0.04 -0.21 0.24 -0.04 2.70 2.73 1iq8B1 ARG 261 H 0.10 0.60 -0.19 -0.55 8.46 8.42 1iq8B1 ARG 261 HA 0.12 0.20 0.98 -0.75 4.34 4.89 1iq8B1 ARG 261 HB2 0.05 -0.12 0.00 -0.04 1.90 1.79 1iq8B1 ARG 261 HB3 0.03 -0.04 -0.08 -0.04 1.80 1.67 1iq8B1 ARG 261 HG2 -0.02 0.06 -0.23 -0.04 1.67 1.44 1iq8B1 ARG 261 HG3 -0.08 0.06 -0.13 -0.04 1.67 1.47 1iq8B1 ARG 261 HD2 -0.16 -0.02 -0.12 -0.04 3.22 2.88 1iq8B1 ARG 261 HD3 -0.13 0.01 -0.07 -0.04 3.22 2.98 1iq8B1 TYR 262 H 0.29 0.88 0.30 -0.55 8.29 9.21 1iq8B1 TYR 262 HA 0.21 0.09 0.77 -0.75 4.56 4.87 1iq8B1 TYR 262 HB2 0.10 -0.01 -0.16 -0.04 3.06 2.96 1iq8B1 TYR 262 HB3 0.13 -0.04 0.04 -0.04 2.98 3.06 1iq8B1 TYR 262 HD2 -0.02 -0.05 -0.18 -0.04 7.15 6.86 1iq8B1 TYR 262 HE2 -0.54 -0.02 -0.10 -0.04 6.85 6.15 1iq8B1 MET 263 H 0.04 0.13 0.15 -0.55 8.47 8.25 1iq8B1 MET 263 HA 0.16 0.18 0.78 -0.75 4.52 4.89 1iq8B1 MET 263 HB2 -0.24 -0.03 0.11 -0.04 2.15 1.95 1iq8B1 MET 263 HB3 -0.35 0.04 0.03 -0.04 2.03 1.71 1iq8B1 MET 263 HG2 -0.28 0.01 -0.04 -0.04 2.63 2.28 1iq8B1 MET 263 HG3 -0.07 0.01 -0.04 -0.04 2.56 2.41 1iq8B1 MET 263 HE3 -0.61 -0.02 -0.23 -0.04 2.10 1.20 1iq8B1 THR 264 H 0.13 0.64 0.42 -0.55 8.28 8.93 1iq8B1 THR 264 HA 0.08 0.19 0.72 -0.75 4.39 4.63 1iq8B1 THR 264 HB 0.22 0.08 -0.14 -0.04 4.32 4.44 1iq8B1 THR 264 HG23 0.13 -0.10 -0.05 -0.04 1.22 1.16 1iq8B1 PRO 265 HA -0.06 0.02 0.36 -0.51 4.44 4.25 1iq8B1 PRO 265 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 1iq8B1 PRO 265 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 1iq8B1 PRO 265 HG2 0.02 0.09 0.07 -0.04 2.03 2.16 1iq8B1 PRO 265 HG3 -0.02 0.04 0.05 -0.04 2.03 2.05 1iq8B1 PRO 265 HD2 0.07 0.14 0.21 -0.04 3.68 4.05 1iq8B1 PRO 265 HD3 0.04 0.16 0.21 -0.04 3.65 4.01 1iq8B1 GLU 266 H 0.09 0.02 -0.36 -0.55 8.60 7.81 1iq8B1 GLU 266 HA 0.03 0.22 0.78 -0.75 4.29 4.57 1iq8B1 GLU 266 HB2 0.10 -0.04 -0.02 -0.04 2.09 2.09 1iq8B1 GLU 266 HB3 0.08 0.08 0.11 -0.04 1.99 2.22 1iq8B1 GLU 266 HG2 0.05 0.05 -0.02 -0.04 2.34 2.38 1iq8B1 GLU 266 HG3 0.04 0.06 -0.06 -0.04 2.34 2.34 1iq8B1 GLY 267 H 0.19 0.21 -0.20 -0.55 8.43 8.09 1iq8B1 GLY 267 HA2 0.08 0.00 0.25 -0.51 4.01 3.84 1iq8B1 GLY 267 HA3 0.19 0.15 0.57 -0.51 4.01 4.41 1iq8B1 THR 268 H 0.23 0.28 0.18 -0.55 8.28 8.42 1iq8B1 THR 268 HA 0.33 0.29 1.08 -0.75 4.39 5.35 1iq8B1 THR 268 HB 0.20 -0.01 0.01 -0.04 4.32 4.49 1iq8B1 THR 268 HG23 0.20 0.01 -0.21 -0.04 1.22 1.18 1iq8B1 LYS 269 H 0.29 0.71 0.33 -0.55 8.42 9.20 1iq8B1 LYS 269 HA 0.12 0.17 0.91 -0.75 4.32 4.77 1iq8B1 LYS 269 HB2 0.20 -0.02 -0.05 -0.04 1.87 1.96 1iq8B1 LYS 269 HB3 0.08 0.06 -0.00 -0.04 1.79 1.88 1iq8B1 LYS 269 HG2 0.25 -0.06 -0.28 -0.04 1.46 1.33 1iq8B1 LYS 269 HG3 0.17 0.02 -0.10 -0.04 1.46 1.52 1iq8B1 LYS 269 HD2 0.09 0.03 -0.02 -0.04 1.69 1.75 1iq8B1 LYS 269 HD3 0.13 0.11 -0.14 -0.04 1.68 1.73 1iq8B1 LYS 269 HE2 0.11 0.03 -0.06 -0.04 2.99 3.02 1iq8B1 LYS 269 HE3 0.15 -0.06 -0.21 -0.04 2.99 2.83 1iq8B1 ARG 270 H 0.05 0.17 0.16 -0.55 8.46 8.29 1iq8B1 ARG 270 HA 0.06 0.28 0.84 -0.75 4.34 4.76 1iq8B1 ARG 270 HB2 0.01 -0.06 0.12 -0.04 1.90 1.93 1iq8B1 ARG 270 HB3 0.01 0.01 0.09 -0.04 1.80 1.87 1iq8B1 ARG 270 HG2 0.00 0.08 -0.02 -0.04 1.67 1.69 1iq8B1 ARG 270 HG3 0.02 -0.01 0.02 -0.04 1.67 1.65 1iq8B1 ARG 270 HD2 -0.01 0.03 0.01 -0.04 3.22 3.22 1iq8B1 ARG 270 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 1iq8B1 LEU 271 H 0.05 0.75 0.32 -0.55 8.37 8.95 1iq8B1 LEU 271 HA -0.01 0.05 0.33 -0.75 4.35 3.96 1iq8B1 LEU 271 HB2 0.08 0.06 0.06 -0.04 1.64 1.80 1iq8B1 LEU 271 HB3 0.03 0.01 0.11 -0.04 1.64 1.74 1iq8B1 LEU 271 HG -0.00 -0.00 -0.17 -0.04 1.64 1.43 1iq8B1 LEU 271 HD13 0.09 -0.01 0.00 -0.04 0.93 0.98 1iq8B1 LEU 271 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.76 1iq8B1 ASP 272 H -0.01 0.11 -0.20 -0.55 8.40 7.76 1iq8B1 ASP 272 HA -0.04 0.13 0.46 -0.75 4.63 4.42 1iq8B1 ASP 272 HB2 -0.02 0.03 0.07 -0.04 2.71 2.75 1iq8B1 ASP 272 HB3 -0.02 0.02 0.07 -0.04 2.70 2.73 1iq8B1 GLU 273 H -0.03 0.38 -0.55 -0.55 8.60 7.85 1iq8B1 GLU 273 HA -0.04 0.17 0.76 -0.75 4.29 4.43 1iq8B1 GLU 273 HB2 -0.01 -0.00 0.01 -0.04 2.09 2.05 1iq8B1 GLU 273 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.00 1iq8B1 GLU 273 HG2 -0.00 0.02 0.24 -0.04 2.34 2.55 1iq8B1 GLU 273 HG3 0.01 -0.01 0.09 -0.04 2.34 2.38 1iq8B1 LEU 274 H -0.10 0.35 -0.29 -0.55 8.37 7.78 1iq8B1 LEU 274 HA -0.10 0.12 0.94 -0.75 4.35 4.56 1iq8B1 LEU 274 HB2 -0.20 0.12 0.13 -0.04 1.64 1.65 1iq8B1 LEU 274 HB3 -0.32 -0.01 -0.12 -0.04 1.64 1.15 1iq8B1 LEU 274 HG -0.09 0.07 -0.22 -0.04 1.64 1.36 1iq8B1 LEU 274 HD13 -0.43 -0.03 -0.15 -0.04 0.93 0.29 1iq8B1 LEU 274 HD23 -0.10 0.05 0.01 -0.04 0.89 0.81 1iq8B1 ASP 275 H -0.13 0.12 0.20 -0.55 8.40 8.05 1iq8B1 ASP 275 HA -0.36 0.17 0.86 -0.75 4.63 4.55 1iq8B1 ASP 275 HB2 -0.27 -0.00 0.09 -0.04 2.71 2.48 1iq8B1 ASP 275 HB3 -0.75 -0.01 0.06 -0.04 2.70 1.96 1iq8B1 TYR 276 H -0.10 0.13 0.18 -0.55 8.29 7.95 1iq8B1 TYR 276 HA -0.18 0.18 0.84 -0.75 4.56 4.64 1iq8B1 TYR 276 HB2 -0.03 -0.02 -0.08 -0.04 3.06 2.89 1iq8B1 TYR 276 HB3 -0.03 0.08 0.02 -0.04 2.98 3.00 1iq8B1 TYR 276 HD2 -0.04 -0.01 -0.01 -0.04 7.15 7.05 1iq8B1 TYR 276 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 1iq8B1 PHE 277 H 0.09 0.24 0.14 -0.55 8.34 8.26 1iq8B1 PHE 277 HA -0.13 0.16 0.78 -0.75 4.62 4.68 1iq8B1 PHE 277 HB2 0.05 0.15 0.26 -0.04 3.15 3.57 1iq8B1 PHE 277 HB3 0.10 -0.06 0.02 -0.04 3.06 3.09 1iq8B1 PHE 277 HD2 -0.30 0.22 0.01 -0.04 7.28 7.17 1iq8B1 PHE 277 HE2 -0.19 0.02 -0.40 -0.04 7.38 6.77 1iq8B1 PHE 277 HZ -0.05 0.02 -0.20 -0.04 7.32 7.05 1iq8B1 PRO 278 HA 0.14 0.12 0.48 -0.51 4.44 4.67 1iq8B1 PRO 278 HB2 0.15 0.00 0.19 -0.04 2.28 2.59 1iq8B1 PRO 278 HB3 0.13 0.02 0.05 -0.04 2.02 2.19 1iq8B1 PRO 278 HG2 0.37 0.01 0.02 -0.04 2.03 2.39 1iq8B1 PRO 278 HG3 0.22 0.02 0.04 -0.04 2.03 2.27 1iq8B1 PRO 278 HD2 0.21 0.05 0.18 -0.04 3.68 4.07 1iq8B1 PRO 278 HD3 0.13 0.31 0.13 -0.04 3.65 4.18 1iq8B1 CYS 279 H 0.20 0.71 -0.29 -0.55 8.50 8.57 1iq8B1 CYS 279 HA 0.11 0.10 0.59 -0.75 4.58 4.63 1iq8B1 CYS 279 HB2 0.28 0.16 -0.31 -0.04 2.97 3.06 1iq8B1 CYS 279 HB3 0.20 -0.03 -0.18 -0.04 2.97 2.92 1iq8B1 SER 280 H 0.03 0.11 0.10 -0.55 8.46 8.15 1iq8B1 SER 280 HA 0.01 0.32 0.82 -0.75 4.49 4.89 1iq8B1 SER 280 HB2 -0.02 -0.02 0.01 -0.04 3.95 3.88 1iq8B1 SER 280 HB3 -0.03 0.04 0.13 -0.04 3.93 4.02 1iq8B1 CYS 281 H -0.04 -0.02 -0.05 -0.55 8.50 7.85 1iq8B1 CYS 281 HA -0.42 0.21 0.34 -0.75 4.58 3.95 1iq8B1 CYS 281 HB2 -0.73 0.13 0.16 -0.04 2.97 2.48 1iq8B1 CYS 281 HB3 -0.08 0.02 0.11 -0.04 2.97 2.98 1iq8B1 PRO 282 HA -0.21 0.14 0.35 -0.51 4.44 4.21 1iq8B1 PRO 282 HB2 -0.14 -0.02 0.02 -0.04 2.28 2.10 1iq8B1 PRO 282 HB3 -0.11 0.07 0.09 -0.04 2.02 2.02 1iq8B1 PRO 282 HG2 -0.83 0.08 0.08 -0.04 2.03 1.31 1iq8B1 PRO 282 HG3 -0.56 0.09 0.09 -0.04 2.03 1.61 1iq8B1 PRO 282 HD2 -2.17 0.07 0.18 -0.04 3.68 1.72 1iq8B1 PRO 282 HD3 -1.35 0.16 0.21 -0.04 3.65 2.62 1iq8B1 VAL 283 H -0.12 -0.03 -0.53 -0.55 8.24 7.02 1iq8B1 VAL 283 HA 0.18 0.20 0.65 -0.75 4.13 4.40 1iq8B1 VAL 283 HB 0.04 -0.11 0.06 -0.04 2.12 2.06 1iq8B1 VAL 283 HG13 0.05 0.03 -0.18 -0.04 0.97 0.83 1iq8B1 VAL 283 HG23 0.16 0.04 -0.03 -0.04 0.95 1.09 1iq8B1 CYS 284 H -0.06 -0.01 -0.08 -0.55 8.50 7.80 1iq8B1 CYS 284 HA -0.07 0.13 0.31 -0.75 4.58 4.20 1iq8B1 CYS 284 HB2 0.01 -0.10 -0.29 -0.04 2.97 2.55 1iq8B1 CYS 284 HB3 0.07 0.11 0.02 -0.04 2.97 3.14 1iq8B1 SER 285 H -0.03 0.31 -0.72 -0.55 8.46 7.47 1iq8B1 SER 285 HA 0.01 0.09 0.51 -0.75 4.49 4.35 1iq8B1 SER 285 HB2 -0.08 0.23 -0.27 -0.04 3.95 3.79 1iq8B1 SER 285 HB3 -0.09 -0.05 -0.17 -0.04 3.93 3.58 1iq8B1 LYS 286 H -0.02 0.26 -0.26 -0.55 8.42 7.85 1iq8B1 LYS 286 HA -0.11 0.22 1.03 -0.75 4.32 4.70 1iq8B1 LYS 286 HB2 -0.42 -0.08 0.09 -0.04 1.87 1.42 1iq8B1 LYS 286 HB3 -0.18 -0.03 -0.00 -0.04 1.79 1.54 1iq8B1 LYS 286 HG2 -0.08 0.33 0.27 -0.04 1.46 1.95 1iq8B1 LYS 286 HG3 -0.72 -0.07 -0.00 -0.04 1.46 0.63 1iq8B1 LYS 286 HD2 -0.28 -0.08 0.01 -0.04 1.69 1.29 1iq8B1 LYS 286 HD3 -0.10 -0.02 0.05 -0.04 1.68 1.57 1iq8B1 LYS 286 HE2 0.41 -0.07 -0.00 -0.04 2.99 3.29 1iq8B1 LYS 286 HE3 0.09 -0.07 -0.01 -0.04 2.99 2.95 1iq8B1 TYR 287 H 0.19 0.41 0.05 -0.55 8.29 8.39 1iq8B1 TYR 287 HA 0.08 0.20 0.98 -0.75 4.56 5.06 1iq8B1 TYR 287 HB2 0.17 -0.01 -0.13 -0.04 3.06 3.05 1iq8B1 TYR 287 HB3 0.12 -0.09 0.01 -0.04 2.98 2.99 1iq8B1 TYR 287 HD2 0.05 0.05 -0.02 -0.04 7.15 7.19 1iq8B1 TYR 287 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.79 1iq8B1 THR 288 H 0.22 0.07 0.13 -0.55 8.28 8.14 1iq8B1 THR 288 HA 0.04 0.30 0.82 -0.75 4.39 4.80 1iq8B1 THR 288 HB 0.02 0.10 0.01 -0.04 4.32 4.41 1iq8B1 THR 288 HG23 -0.01 -0.10 -0.07 -0.04 1.22 1.00 1iq8B1 PRO 289 HA -0.42 0.06 0.36 -0.51 4.44 3.94 1iq8B1 PRO 289 HB2 -0.39 0.06 0.06 -0.04 2.28 1.96 1iq8B1 PRO 289 HB3 -0.46 0.15 -0.01 -0.04 2.02 1.66 1iq8B1 PRO 289 HG2 -0.67 -0.01 -0.73 -0.04 2.03 0.58 1iq8B1 PRO 289 HG3 -1.97 0.02 -0.27 -0.04 2.03 -0.23 1iq8B1 PRO 289 HD2 -0.45 0.21 0.11 -0.04 3.68 3.52 1iq8B1 PRO 289 HD3 -0.85 0.13 0.11 -0.04 3.65 3.00 1iq8B1 GLN 290 H -0.19 0.20 -0.08 -0.55 8.47 7.86 1iq8B1 GLN 290 HA -0.08 0.09 0.37 -0.75 4.36 3.99 1iq8B1 GLN 290 HB2 -0.05 0.02 0.02 -0.04 2.15 2.10 1iq8B1 GLN 290 HB3 -0.10 0.07 0.10 -0.04 2.02 2.05 1iq8B1 GLN 290 HG2 -0.05 -0.07 -0.06 -0.04 2.40 2.18 1iq8B1 GLN 290 HG3 -0.06 0.05 -0.01 -0.04 2.39 2.32 1iq8B1 GLN 290 HE21 -0.15 0.11 0.07 -0.04 6.97 6.95 1iq8B1 GLN 290 HE22 -0.07 0.01 0.02 -0.04 7.69 7.60 1iq8B1 GLU 291 H -0.01 0.08 -0.44 -0.55 8.60 7.69 1iq8B1 GLU 291 HA 0.03 0.07 0.46 -0.75 4.29 4.09 1iq8B1 GLU 291 HB2 0.15 -0.05 0.14 -0.04 2.09 2.29 1iq8B1 GLU 291 HB3 0.16 0.05 0.02 -0.04 1.99 2.19 1iq8B1 GLU 291 HG2 0.07 0.04 0.03 -0.04 2.34 2.45 1iq8B1 GLU 291 HG3 0.04 -0.06 0.00 -0.04 2.34 2.28 1iq8B1 LEU 292 H 0.03 0.44 -0.26 -0.55 8.37 8.04 1iq8B1 LEU 292 HA -0.06 0.00 0.41 -0.75 4.35 3.95 1iq8B1 LEU 292 HB2 0.18 0.12 0.16 -0.04 1.64 2.06 1iq8B1 LEU 292 HB3 0.09 -0.01 -0.05 -0.04 1.64 1.63 1iq8B1 LEU 292 HG 0.31 -0.04 -0.12 -0.04 1.64 1.75 1iq8B1 LEU 292 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.86 1iq8B1 LEU 292 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.65 1iq8B1 ARG 293 H -0.01 0.38 -0.07 -0.55 8.46 8.20 1iq8B1 ARG 293 HA -0.00 0.03 0.38 -0.75 4.34 3.99 1iq8B1 ARG 293 HB2 -0.03 0.07 0.09 -0.04 1.90 1.99 1iq8B1 ARG 293 HB3 -0.02 -0.04 0.00 -0.04 1.80 1.70 1iq8B1 ARG 293 HG2 -0.02 -0.07 -0.09 -0.04 1.67 1.45 1iq8B1 ARG 293 HG3 -0.04 0.16 -0.04 -0.04 1.67 1.71 1iq8B1 ARG 293 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 1iq8B1 ARG 293 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.05 1iq8B1 GLU 294 H -0.01 0.39 -0.21 -0.55 8.60 8.22 1iq8B1 GLU 294 HA -0.01 -0.03 0.34 -0.75 4.29 3.84 1iq8B1 GLU 294 HB2 -0.00 0.10 0.14 -0.04 2.09 2.29 1iq8B1 GLU 294 HB3 0.00 -0.03 -0.08 -0.04 1.99 1.84 1iq8B1 GLU 294 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1iq8B1 GLU 294 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 1iq8B1 MET 295 H -0.02 0.24 -0.65 -0.55 8.47 7.49 1iq8B1 MET 295 HA -0.01 0.04 0.49 -0.75 4.52 4.28 1iq8B1 MET 295 HB2 -0.04 0.09 -0.00 -0.04 2.15 2.16 1iq8B1 MET 295 HB3 -0.03 -0.12 0.07 -0.04 2.03 1.90 1iq8B1 MET 295 HG2 -0.05 -0.07 0.00 -0.04 2.63 2.47 1iq8B1 MET 295 HG3 -0.06 0.37 0.14 -0.04 2.56 2.97 1iq8B1 MET 295 HE3 -0.10 -0.01 0.02 -0.04 2.10 1.97 1iq8B1 PRO 296 HA 0.00 0.12 0.53 -0.51 4.44 4.58 1iq8B1 PRO 296 HB2 0.00 -0.17 0.13 -0.04 2.28 2.20 1iq8B1 PRO 296 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 1iq8B1 PRO 296 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1iq8B1 PRO 296 HG3 0.00 0.13 0.11 -0.04 2.03 2.23 1iq8B1 PRO 296 HD2 -0.00 0.00 0.24 -0.04 3.68 3.88 1iq8B1 PRO 296 HD3 0.00 0.21 0.25 -0.04 3.65 4.08 1iq8B1 LYS 297 H 0.00 0.19 0.21 -0.55 8.42 8.26 1iq8B1 LYS 297 HA 0.01 0.14 0.37 -0.75 4.32 4.07 1iq8B1 LYS 297 HB2 0.00 0.00 0.21 -0.04 1.87 2.05 1iq8B1 LYS 297 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 1iq8B1 LYS 297 HG2 0.01 0.05 0.10 -0.04 1.46 1.58 1iq8B1 LYS 297 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 1iq8B1 LYS 297 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1iq8B1 LYS 297 HD3 0.01 -0.05 0.10 -0.04 1.68 1.69 1iq8B1 LYS 297 HE2 0.01 -0.06 0.07 -0.04 2.99 2.97 1iq8B1 LYS 297 HE3 0.01 0.20 0.16 -0.04 2.99 3.33 1iq8B1 GLU 298 H 0.01 0.06 -0.26 -0.55 8.60 7.86 1iq8B1 GLU 298 HA 0.01 0.08 0.42 -0.75 4.29 4.05 1iq8B1 GLU 298 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 1iq8B1 GLU 298 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 1iq8B1 GLU 298 HG2 0.01 0.02 -0.19 -0.04 2.34 2.14 1iq8B1 GLU 298 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 1iq8B1 GLU 299 H 0.00 0.19 -0.05 -0.55 8.60 8.20 1iq8B1 GLU 299 HA 0.01 0.04 0.49 -0.75 4.29 4.08 1iq8B1 GLU 299 HB2 0.00 -0.04 0.13 -0.04 2.09 2.15 1iq8B1 GLU 299 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 1iq8B1 GLU 299 HG2 -0.05 0.00 -0.17 -0.04 2.34 2.08 1iq8B1 GLU 299 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 1iq8B1 ARG 300 H -0.01 0.58 -0.21 -0.55 8.46 8.27 1iq8B1 ARG 300 HA -0.02 0.01 0.32 -0.75 4.34 3.89 1iq8B1 ARG 300 HB2 -0.00 0.14 -0.16 -0.04 1.90 1.84 1iq8B1 ARG 300 HB3 0.01 0.05 0.02 -0.04 1.80 1.84 1iq8B1 ARG 300 HG2 0.03 -0.12 -0.15 -0.04 1.67 1.40 1iq8B1 ARG 300 HG3 0.01 0.16 -0.08 -0.04 1.67 1.72 1iq8B1 ARG 300 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 1iq8B1 ARG 300 HD3 0.02 -0.09 -0.09 -0.04 3.22 3.02 1iq8B1 THR 301 H 0.02 0.60 -0.15 -0.55 8.28 8.19 1iq8B1 THR 301 HA 0.04 0.11 0.36 -0.75 4.39 4.14 1iq8B1 THR 301 HB 0.02 0.09 0.15 -0.04 4.32 4.54 1iq8B1 THR 301 HG23 0.01 -0.05 -0.22 -0.04 1.22 0.91 1iq8B1 ARG 302 H 0.03 0.47 -0.17 -0.55 8.46 8.24 1iq8B1 ARG 302 HA 0.05 -0.02 0.40 -0.75 4.34 4.01 1iq8B1 ARG 302 HB2 0.03 0.17 0.27 -0.04 1.90 2.33 1iq8B1 ARG 302 HB3 0.05 -0.03 0.02 -0.04 1.80 1.80 1iq8B1 ARG 302 HG2 0.04 -0.01 0.13 -0.04 1.67 1.79 1iq8B1 ARG 302 HG3 0.03 -0.02 0.09 -0.04 1.67 1.73 1iq8B1 ARG 302 HD2 0.06 -0.11 0.04 -0.04 3.22 3.16 1iq8B1 ARG 302 HD3 0.05 0.09 0.12 -0.04 3.22 3.44 1iq8B1 LEU 303 H 0.03 0.62 -0.08 -0.55 8.37 8.39 1iq8B1 LEU 303 HA 0.09 -0.02 0.44 -0.75 4.35 4.11 1iq8B1 LEU 303 HB2 -0.02 0.15 0.10 -0.04 1.64 1.82 1iq8B1 LEU 303 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.49 1iq8B1 LEU 303 HG -0.01 0.12 0.06 -0.04 1.64 1.77 1iq8B1 LEU 303 HD13 -0.30 -0.00 -0.07 -0.04 0.93 0.51 1iq8B1 LEU 303 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 1iq8B1 LEU 304 H 0.07 0.67 -0.12 -0.55 8.37 8.44 1iq8B1 LEU 304 HA 0.14 -0.04 0.46 -0.75 4.35 4.16 1iq8B1 LEU 304 HB2 0.09 0.14 0.23 -0.04 1.64 2.06 1iq8B1 LEU 304 HB3 0.14 -0.01 0.05 -0.04 1.64 1.78 1iq8B1 LEU 304 HG 0.09 0.13 0.01 -0.04 1.64 1.84 1iq8B1 LEU 304 HD13 0.11 0.03 -0.09 -0.04 0.93 0.94 1iq8B1 LEU 304 HD23 0.22 -0.03 -0.10 -0.04 0.89 0.94 1iq8B1 ALA 305 H 0.09 0.64 -0.15 -0.55 8.40 8.44 1iq8B1 ALA 305 HA 0.13 0.17 0.45 -0.75 4.34 4.35 1iq8B1 ALA 305 HB3 0.12 0.02 0.07 -0.04 1.41 1.59 1iq8B1 LEU 306 H 0.13 0.60 -0.08 -0.55 8.37 8.47 1iq8B1 LEU 306 HA 0.05 0.01 0.41 -0.75 4.35 4.07 1iq8B1 LEU 306 HB2 0.21 0.11 0.16 -0.04 1.64 2.07 1iq8B1 LEU 306 HB3 0.35 -0.06 0.00 -0.04 1.64 1.89 1iq8B1 LEU 306 HG 0.11 0.22 0.06 -0.04 1.64 2.00 1iq8B1 LEU 306 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 1iq8B1 LEU 306 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 1iq8B1 HIS 307 H 0.22 0.64 -0.14 -0.55 8.41 8.58 1iq8B1 HIS 307 HA 0.19 -0.09 0.43 -0.75 4.63 4.41 1iq8B1 HIS 307 HB2 -0.05 -0.09 0.10 -0.04 3.26 3.18 1iq8B1 HIS 307 HB3 -0.03 0.19 0.24 -0.04 3.20 3.56 1iq8B1 HIS 307 HD2 -0.40 -0.01 0.04 -0.04 6.97 6.55 1iq8B1 HIS 307 HE1 -0.31 0.01 -0.04 -0.04 7.75 7.36 1iq8B1 ASN 308 H 0.03 0.74 -0.05 -0.55 8.53 8.70 1iq8B1 ASN 308 HA -0.39 -0.04 0.45 -0.75 4.76 4.02 1iq8B1 ASN 308 HB2 0.06 0.23 0.28 -0.04 2.88 3.41 1iq8B1 ASN 308 HB3 -0.07 -0.17 0.11 -0.04 2.79 2.63 1iq8B1 ASN 308 HD21 0.15 0.12 0.04 -0.04 7.03 7.30 1iq8B1 ASN 308 HD22 0.07 0.49 0.23 -0.04 7.74 8.48 1iq8B1 LEU 309 H -0.06 0.57 -0.20 -0.55 8.37 8.14 1iq8B1 LEU 309 HA -0.19 -0.04 0.47 -0.75 4.35 3.84 1iq8B1 LEU 309 HB2 -0.23 0.14 0.18 -0.04 1.64 1.69 1iq8B1 LEU 309 HB3 -0.17 -0.00 0.02 -0.04 1.64 1.45 1iq8B1 LEU 309 HG -0.36 0.10 0.02 -0.04 1.64 1.35 1iq8B1 LEU 309 HD13 -0.32 -0.01 -0.09 -0.04 0.93 0.47 1iq8B1 LEU 309 HD23 -1.32 -0.02 -0.00 -0.04 0.89 -0.49 1iq8B1 TRP 310 H 0.04 0.59 -0.07 -0.55 7.97 7.99 1iq8B1 TRP 310 HA -0.05 0.08 0.54 -0.75 4.62 4.44 1iq8B1 TRP 310 HB2 -0.12 0.09 0.26 -0.04 3.23 3.42 1iq8B1 TRP 310 HB3 -0.07 -0.08 0.05 -0.04 3.23 3.09 1iq8B1 TRP 310 HD1 -0.00 0.04 -0.25 -0.04 7.22 6.97 1iq8B1 TRP 310 HE1 0.02 -0.02 -0.01 -0.04 10.20 10.15 1iq8B1 TRP 310 HE3 -0.05 -0.05 0.08 -0.04 7.59 7.53 1iq8B1 TRP 310 HZ2 0.00 0.01 0.02 -0.04 7.44 7.43 1iq8B1 TRP 310 HZ3 -0.05 0.03 0.03 -0.04 7.13 7.10 1iq8B1 TRP 310 HH2 -0.03 0.05 0.03 -0.04 7.19 7.20 1iq8B1 VAL 311 H -0.16 0.62 -0.04 -0.55 8.24 8.10 1iq8B1 VAL 311 HA -0.03 0.01 0.46 -0.75 4.13 3.82 1iq8B1 VAL 311 HB -0.33 0.09 0.09 -0.04 2.12 1.92 1iq8B1 VAL 311 HG13 -0.13 -0.03 -0.27 -0.04 0.97 0.50 1iq8B1 VAL 311 HG23 -0.30 0.06 0.02 -0.04 0.95 0.69 1iq8B1 ILE 312 H -0.10 0.51 -0.21 -0.55 8.25 7.91 1iq8B1 ILE 312 HA 0.05 -0.05 0.40 -0.75 4.18 3.82 1iq8B1 ILE 312 HB -0.02 0.14 0.22 -0.04 1.89 2.19 1iq8B1 ILE 312 HG12 -0.02 -0.08 -0.03 -0.04 1.49 1.32 1iq8B1 ILE 312 HG13 -0.16 0.05 0.08 -0.04 1.21 1.14 1iq8B1 ILE 312 HG23 0.15 -0.01 -0.19 -0.04 0.93 0.83 1iq8B1 ILE 312 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.70 1iq8B1 LYS 313 H -0.00 0.65 -0.08 -0.55 8.42 8.43 1iq8B1 LYS 313 HA -0.08 0.01 0.37 -0.75 4.32 3.87 1iq8B1 LYS 313 HB2 -0.23 0.13 0.19 -0.04 1.87 1.92 1iq8B1 LYS 313 HB3 -0.07 0.03 0.12 -0.04 1.79 1.82 1iq8B1 LYS 313 HG2 -0.18 -0.05 0.01 -0.04 1.46 1.20 1iq8B1 LYS 313 HG3 -0.41 -0.02 0.07 -0.04 1.46 1.05 1iq8B1 LYS 313 HD2 -0.59 0.14 0.08 -0.04 1.69 1.27 1iq8B1 LYS 313 HD3 -0.78 -0.05 0.04 -0.04 1.68 0.85 1iq8B1 LYS 313 HE2 -0.45 0.06 0.07 -0.04 2.99 2.62 1iq8B1 LYS 313 HE3 -0.14 -0.08 0.03 -0.04 2.99 2.76 1iq8B1 GLU 314 H 0.06 0.56 -0.22 -0.55 8.60 8.44 1iq8B1 GLU 314 HA 0.04 0.04 0.48 -0.75 4.29 4.10 1iq8B1 GLU 314 HB2 0.11 0.05 0.13 -0.04 2.09 2.34 1iq8B1 GLU 314 HB3 0.04 0.05 0.20 -0.04 1.99 2.25 1iq8B1 GLU 314 HG2 0.03 -0.03 -0.17 -0.04 2.34 2.13 1iq8B1 GLU 314 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 1iq8B1 GLU 315 H 0.03 0.70 -0.02 -0.55 8.60 8.76 1iq8B1 GLU 315 HA 0.02 -0.00 0.42 -0.75 4.29 3.98 1iq8B1 GLU 315 HB2 0.03 0.17 0.20 -0.04 2.09 2.46 1iq8B1 GLU 315 HB3 0.20 -0.05 -0.04 -0.04 1.99 2.05 1iq8B1 GLU 315 HG2 -0.05 0.00 0.06 -0.04 2.34 2.31 1iq8B1 GLU 315 HG3 -0.14 0.01 0.04 -0.04 2.34 2.21 1iq8B1 ILE 316 H 0.06 0.55 -0.24 -0.55 8.25 8.06 1iq8B1 ILE 316 HA -0.07 -0.02 0.39 -0.75 4.18 3.73 1iq8B1 ILE 316 HB -0.07 0.16 0.10 -0.04 1.89 2.04 1iq8B1 ILE 316 HG12 -0.03 0.19 0.03 -0.04 1.49 1.63 1iq8B1 ILE 316 HG13 -0.18 -0.05 -0.10 -0.04 1.21 0.84 1iq8B1 ILE 316 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 1iq8B1 ILE 316 HD13 -0.79 -0.03 -0.19 -0.04 0.88 -0.17 1iq8B1 LYS 317 H -0.02 0.46 -0.18 -0.55 8.42 8.13 1iq8B1 LYS 317 HA -0.03 0.05 0.47 -0.75 4.32 4.06 1iq8B1 LYS 317 HB2 0.00 0.11 0.16 -0.04 1.87 2.11 1iq8B1 LYS 317 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 1iq8B1 LYS 317 HG2 -0.05 0.00 0.09 -0.04 1.46 1.47 1iq8B1 LYS 317 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 1iq8B1 LYS 317 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 1iq8B1 LYS 317 HD3 -0.04 0.01 0.02 -0.04 1.68 1.63 1iq8B1 LYS 317 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1iq8B1 LYS 317 HE3 -0.04 0.04 0.00 -0.04 2.99 2.95 1iq8B1 ARG 318 H 0.00 0.50 -0.21 -0.55 8.46 8.19 1iq8B1 ARG 318 HA -0.00 0.02 0.43 -0.75 4.34 4.03 1iq8B1 ARG 318 HB2 0.01 0.06 0.09 -0.04 1.90 2.02 1iq8B1 ARG 318 HB3 0.01 0.09 0.16 -0.04 1.80 2.01 1iq8B1 ARG 318 HG2 -0.00 -0.04 -0.11 -0.04 1.67 1.48 1iq8B1 ARG 318 HG3 0.01 -0.01 0.03 -0.04 1.67 1.65 1iq8B1 ARG 318 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1iq8B1 ARG 318 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1iq8B1 VAL 319 H -0.01 0.60 -0.14 -0.55 8.24 8.15 1iq8B1 VAL 319 HA -0.04 -0.03 0.40 -0.75 4.13 3.70 1iq8B1 VAL 319 HB -0.04 0.16 0.14 -0.04 2.12 2.34 1iq8B1 VAL 319 HG13 -0.05 -0.00 -0.17 -0.04 0.97 0.71 1iq8B1 VAL 319 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 1iq8B1 LYS 320 H -0.04 0.60 -0.12 -0.55 8.42 8.31 1iq8B1 LYS 320 HA -0.04 0.03 0.40 -0.75 4.32 3.95 1iq8B1 LYS 320 HB2 -0.04 0.05 0.13 -0.04 1.87 1.97 1iq8B1 LYS 320 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.69 1iq8B1 LYS 320 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.35 1iq8B1 LYS 320 HG3 -0.05 0.26 0.09 -0.04 1.46 1.73 1iq8B1 LYS 320 HD2 -0.04 -0.05 -0.08 -0.04 1.69 1.48 1iq8B1 LYS 320 HD3 -0.04 0.11 -0.22 -0.04 1.68 1.50 1iq8B1 LYS 320 HE2 -0.06 -0.01 -0.14 -0.04 2.99 2.75 1iq8B1 LYS 320 HE3 -0.04 -0.06 -0.04 -0.04 2.99 2.80 1iq8B1 GLN 321 H -0.02 0.67 -0.18 -0.55 8.47 8.39 1iq8B1 GLN 321 HA -0.02 0.03 0.42 -0.75 4.36 4.03 1iq8B1 GLN 321 HB2 -0.01 0.04 0.11 -0.04 2.15 2.24 1iq8B1 GLN 321 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1iq8B1 GLN 321 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.30 1iq8B1 GLN 321 HG3 -0.01 -0.03 -0.17 -0.04 2.39 2.14 1iq8B1 GLN 321 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1iq8B1 GLN 321 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1iq8B1 ALA 322 H -0.03 0.49 -0.37 -0.55 8.40 7.95 1iq8B1 ALA 322 HA -0.03 0.02 0.36 -0.75 4.34 3.94 1iq8B1 ALA 322 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.30 1iq8B1 ILE 323 H -0.06 0.57 -0.15 -0.55 8.25 8.06 1iq8B1 ILE 323 HA -0.09 -0.10 0.34 -0.75 4.18 3.57 1iq8B1 ILE 323 HB -0.05 0.15 0.11 -0.04 1.89 2.05 1iq8B1 ILE 323 HG12 -0.11 -0.04 -0.09 -0.04 1.49 1.21 1iq8B1 ILE 323 HG13 -0.09 0.07 -0.02 -0.04 1.21 1.13 1iq8B1 ILE 323 HG23 -0.05 -0.00 -0.41 -0.04 0.93 0.42 1iq8B1 ILE 323 HD13 -0.06 -0.01 -0.21 -0.04 0.88 0.55 1iq8B1 LYS 324 H -0.04 0.58 -0.20 -0.55 8.42 8.20 1iq8B1 LYS 324 HA -0.03 0.03 0.37 -0.75 4.32 3.93 1iq8B1 LYS 324 HB2 -0.03 0.18 0.16 -0.04 1.87 2.14 1iq8B1 LYS 324 HB3 -0.03 0.03 0.02 -0.04 1.79 1.77 1iq8B1 LYS 324 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.36 1iq8B1 LYS 324 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 1iq8B1 LYS 324 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1iq8B1 LYS 324 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.61 1iq8B1 LYS 324 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.93 1iq8B1 LYS 324 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.91 1iq8B1 GLU 325 H -0.03 0.35 -0.28 -0.55 8.60 8.09 1iq8B1 GLU 325 HA -0.03 0.15 0.76 -0.75 4.29 4.42 1iq8B1 GLU 325 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.07 1iq8B1 GLU 325 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.97 1iq8B1 GLU 325 HG2 -0.02 0.50 0.21 -0.04 2.34 2.98 1iq8B1 GLU 325 HG3 -0.02 -0.11 -0.01 -0.04 2.34 2.17 1iq8B1 GLY 326 H -0.04 0.47 -0.43 -0.55 8.43 7.89 1iq8B1 GLY 326 HA2 -0.03 0.07 0.40 -0.51 4.01 3.94 1iq8B1 GLY 326 HA3 -0.02 -0.03 0.57 -0.51 4.01 4.01 1iq8B1 GLU 327 H -0.05 0.73 -0.00 -0.55 8.60 8.73 1iq8B1 GLU 327 HA -0.04 0.18 0.86 -0.75 4.29 4.53 1iq8B1 GLU 327 HB2 -0.01 0.07 -0.02 -0.04 2.09 2.09 1iq8B1 GLU 327 HB3 0.02 -0.14 0.17 -0.04 1.99 2.00 1iq8B1 GLU 327 HG2 -0.03 0.19 -0.38 -0.04 2.34 2.07 1iq8B1 GLU 327 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.23 1iq8B1 LEU 328 H -0.16 0.26 -0.15 -0.55 8.37 7.77 1iq8B1 LEU 328 HA -0.15 0.08 0.32 -0.75 4.35 3.85 1iq8B1 LEU 328 HB2 -0.26 0.07 -0.02 -0.04 1.64 1.39 1iq8B1 LEU 328 HB3 -0.58 0.02 -0.10 -0.04 1.64 0.94 1iq8B1 LEU 328 HG -0.18 0.06 -0.06 -0.04 1.64 1.42 1iq8B1 LEU 328 HD13 -0.36 0.06 -0.10 -0.04 0.93 0.49 1iq8B1 LEU 328 HD23 -0.19 -0.03 -0.01 -0.04 0.89 0.63 1iq8B1 TRP 329 H -0.29 0.19 -0.16 -0.55 7.97 7.16 1iq8B1 TRP 329 HA -0.26 0.08 0.35 -0.75 4.62 4.04 1iq8B1 TRP 329 HB2 -1.15 0.05 0.03 -0.04 3.23 2.12 1iq8B1 TRP 329 HB3 -2.12 0.02 -0.02 -0.04 3.23 1.06 1iq8B1 TRP 329 HD1 -0.35 0.06 0.01 -0.04 7.22 6.89 1iq8B1 TRP 329 HE1 -0.07 0.05 0.05 -0.04 10.20 10.19 1iq8B1 TRP 329 HE3 0.06 -0.09 0.01 -0.04 7.59 7.52 1iq8B1 TRP 329 HZ2 0.07 0.05 0.05 -0.04 7.44 7.57 1iq8B1 TRP 329 HZ3 0.31 -0.01 -0.05 -0.04 7.13 7.33 1iq8B1 TRP 329 HH2 0.17 0.07 -0.06 -0.04 7.19 7.33 1iq8B1 ARG 330 H -0.07 0.17 -0.49 -0.55 8.46 7.52 1iq8B1 ARG 330 HA 0.40 0.04 0.37 -0.75 4.34 4.39 1iq8B1 ARG 330 HB2 0.14 0.00 0.08 -0.04 1.90 2.08 1iq8B1 ARG 330 HB3 0.11 0.12 0.04 -0.04 1.80 2.03 1iq8B1 ARG 330 HG2 0.29 -0.06 0.02 -0.04 1.67 1.88 1iq8B1 ARG 330 HG3 0.39 0.03 -0.00 -0.04 1.67 2.04 1iq8B1 ARG 330 HD2 0.25 0.01 -0.05 -0.04 3.22 3.39 1iq8B1 ARG 330 HD3 0.18 0.05 -0.04 -0.04 3.22 3.37 1iq8B1 LEU 331 H 0.00 0.42 -0.12 -0.55 8.37 8.13 1iq8B1 LEU 331 HA 0.03 0.04 0.41 -0.75 4.35 4.08 1iq8B1 LEU 331 HB2 -0.01 0.04 0.08 -0.04 1.64 1.72 1iq8B1 LEU 331 HB3 -0.05 0.13 0.15 -0.04 1.64 1.83 1iq8B1 LEU 331 HG -0.03 -0.07 -0.25 -0.04 1.64 1.26 1iq8B1 LEU 331 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1iq8B1 LEU 331 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 1iq8B1 VAL 332 H -0.02 0.62 -0.17 -0.55 8.24 8.12 1iq8B1 VAL 332 HA -0.07 -0.05 0.33 -0.75 4.13 3.58 1iq8B1 VAL 332 HB 0.17 0.10 0.08 -0.04 2.12 2.42 1iq8B1 VAL 332 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1iq8B1 VAL 332 HG23 -0.19 0.05 -0.18 -0.04 0.95 0.59 1iq8B1 ASP 333 H 0.12 0.57 -0.25 -0.55 8.40 8.29 1iq8B1 ASP 333 HA -0.39 -0.03 0.34 -0.75 4.63 3.79 1iq8B1 ASP 333 HB2 0.63 0.10 0.09 -0.04 2.71 3.50 1iq8B1 ASP 333 HB3 0.32 0.15 0.10 -0.04 2.70 3.23 1iq8B1 GLU 334 H 0.06 0.49 -0.23 -0.55 8.60 8.37 1iq8B1 GLU 334 HA 0.04 0.02 0.44 -0.75 4.29 4.05 1iq8B1 GLU 334 HB2 0.07 0.01 0.09 -0.04 2.09 2.22 1iq8B1 GLU 334 HB3 0.03 0.11 0.17 -0.04 1.99 2.27 1iq8B1 GLU 334 HG2 0.02 -0.01 -0.25 -0.04 2.34 2.06 1iq8B1 GLU 334 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 1iq8B1 ARG 335 H -0.03 0.58 -0.12 -0.55 8.46 8.34 1iq8B1 ARG 335 HA -0.01 0.05 0.47 -0.75 4.34 4.09 1iq8B1 ARG 335 HB2 -0.06 0.04 0.14 -0.04 1.90 1.98 1iq8B1 ARG 335 HB3 -0.07 0.01 0.08 -0.04 1.80 1.78 1iq8B1 ARG 335 HG2 -0.02 0.13 0.04 -0.04 1.67 1.78 1iq8B1 ARG 335 HG3 -0.04 -0.13 0.01 -0.04 1.67 1.47 1iq8B1 ARG 335 HD2 -0.04 0.15 0.04 -0.04 3.22 3.32 1iq8B1 ARG 335 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1iq8B1 ALA 336 H -0.10 0.52 -0.26 -0.55 8.40 8.02 1iq8B1 ALA 336 HA 0.05 -0.05 0.29 -0.75 4.34 3.87 1iq8B1 ALA 336 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 1iq8B1 ARG 337 H 0.01 0.42 -0.63 -0.55 8.46 7.71 1iq8B1 ARG 337 HA -0.02 0.04 0.54 -0.75 4.34 4.14 1iq8B1 ARG 337 HB2 0.01 0.11 0.05 -0.04 1.90 2.02 1iq8B1 ARG 337 HB3 -0.03 -0.08 0.13 -0.04 1.80 1.79 1iq8B1 ARG 337 HG2 0.01 0.26 0.11 -0.04 1.67 2.01 1iq8B1 ARG 337 HG3 -0.00 -0.05 0.06 -0.04 1.67 1.63 1iq8B1 ARG 337 HD2 -0.10 -0.06 -0.01 -0.04 3.22 3.01 1iq8B1 ARG 337 HD3 -0.08 -0.05 -0.24 -0.04 3.22 2.81 1iq8B1 SER 338 H 0.04 0.50 -0.36 -0.55 8.46 8.10 1iq8B1 SER 338 HA 0.06 0.04 0.50 -0.75 4.49 4.34 1iq8B1 SER 338 HB2 0.02 -0.04 0.17 -0.04 3.95 4.06 1iq8B1 SER 338 HB3 0.06 0.25 0.26 -0.04 3.93 4.46 1iq8B1 HIS 339 H 0.16 0.28 -0.18 -0.55 8.41 8.13 1iq8B1 HIS 339 HA 0.12 0.20 0.61 -0.75 4.63 4.80 1iq8B1 HIS 339 HB2 0.15 0.29 -0.27 -0.04 3.26 3.39 1iq8B1 HIS 339 HB3 0.14 -0.19 0.00 -0.04 3.20 3.11 1iq8B1 HIS 339 HD2 0.32 0.09 0.11 -0.04 6.97 7.44 1iq8B1 HIS 339 HE1 0.21 0.04 0.09 -0.04 7.75 8.05 1iq8B1 PRO 340 HA 0.24 0.11 0.47 -0.51 4.44 4.75 1iq8B1 PRO 340 HB2 0.09 0.01 0.11 -0.04 2.28 2.45 1iq8B1 PRO 340 HB3 0.10 0.06 0.12 -0.04 2.02 2.26 1iq8B1 PRO 340 HG2 -0.13 0.07 0.12 -0.04 2.03 2.06 1iq8B1 PRO 340 HG3 -0.03 0.09 0.12 -0.04 2.03 2.16 1iq8B1 PRO 340 HD2 -1.30 0.09 0.25 -0.04 3.68 2.68 1iq8B1 PRO 340 HD3 -0.32 0.25 0.24 -0.04 3.65 3.78 1iq8B1 LYS 341 H 0.92 0.19 -0.11 -0.55 8.42 8.86 1iq8B1 LYS 341 HA 0.25 0.07 0.54 -0.75 4.32 4.44 1iq8B1 LYS 341 HB2 0.33 -0.01 0.17 -0.04 1.87 2.33 1iq8B1 LYS 341 HB3 0.24 -0.01 0.10 -0.04 1.79 2.09 1iq8B1 LYS 341 HG2 0.14 0.19 0.16 -0.04 1.46 1.92 1iq8B1 LYS 341 HG3 0.13 -0.12 0.18 -0.04 1.46 1.61 1iq8B1 LYS 341 HD2 0.24 -0.11 -0.08 -0.04 1.69 1.70 1iq8B1 LYS 341 HD3 0.38 0.02 0.06 -0.04 1.68 2.11 1iq8B1 LYS 341 HE2 0.11 0.07 0.03 -0.04 2.99 3.16 1iq8B1 LYS 341 HE3 0.10 -0.04 0.03 -0.04 2.99 3.04 1iq8B1 LEU 342 H 0.39 0.24 -0.21 -0.55 8.37 8.25 1iq8B1 LEU 342 HA 0.13 -0.01 0.47 -0.75 4.35 4.18 1iq8B1 LEU 342 HB2 0.05 -0.03 0.13 -0.04 1.64 1.75 1iq8B1 LEU 342 HB3 0.06 0.14 0.04 -0.04 1.64 1.83 1iq8B1 LEU 342 HG -0.83 -0.05 -0.05 -0.04 1.64 0.67 1iq8B1 LEU 342 HD13 -0.17 0.07 -0.06 -0.04 0.93 0.72 1iq8B1 LEU 342 HD23 -0.28 -0.03 -0.00 -0.04 0.89 0.53 1iq8B1 TYR 343 H 0.34 0.57 0.05 -0.55 8.29 8.70 1iq8B1 TYR 343 HA 0.23 0.01 0.49 -0.75 4.56 4.54 1iq8B1 TYR 343 HB2 0.13 0.31 0.16 -0.04 3.06 3.61 1iq8B1 TYR 343 HB3 0.13 0.03 0.22 -0.04 2.98 3.33 1iq8B1 TYR 343 HD2 0.18 -0.00 0.03 -0.04 7.15 7.32 1iq8B1 TYR 343 HE2 0.09 -0.04 -0.01 -0.04 6.85 6.84 1iq8B1 SER 344 H 0.20 0.54 -0.17 -0.55 8.46 8.48 1iq8B1 SER 344 HA -0.16 0.03 0.42 -0.75 4.49 4.03 1iq8B1 SER 344 HB2 0.07 0.06 0.16 -0.04 3.95 4.20 1iq8B1 SER 344 HB3 0.13 0.10 0.25 -0.04 3.93 4.37 1iq8B1 ALA 345 H 0.18 0.52 -0.16 -0.55 8.40 8.39 1iq8B1 ALA 345 HA 0.13 -0.04 0.37 -0.75 4.34 4.04 1iq8B1 ALA 345 HB3 0.20 0.00 -0.10 -0.04 1.41 1.47 1iq8B1 TYR 346 H 0.27 0.53 -0.33 -0.55 8.29 8.21 1iq8B1 TYR 346 HA 0.18 0.02 0.45 -0.75 4.56 4.46 1iq8B1 TYR 346 HB2 0.18 0.01 0.08 -0.04 3.06 3.29 1iq8B1 TYR 346 HB3 0.17 0.18 0.22 -0.04 2.98 3.50 1iq8B1 TYR 346 HD2 0.34 0.01 0.00 -0.04 7.15 7.46 1iq8B1 TYR 346 HE2 0.43 -0.04 -0.08 -0.04 6.85 7.13 1iq8B1 LYS 347 H -0.04 0.52 -0.10 -0.55 8.42 8.24 1iq8B1 LYS 347 HA -0.29 0.03 0.44 -0.75 4.32 3.75 1iq8B1 LYS 347 HB2 -0.21 0.14 0.19 -0.04 1.87 1.94 1iq8B1 LYS 347 HB3 -0.17 -0.03 0.01 -0.04 1.79 1.55 1iq8B1 LYS 347 HG2 -0.23 -0.04 0.02 -0.04 1.46 1.17 1iq8B1 LYS 347 HG3 -0.31 -0.03 0.02 -0.04 1.46 1.10 1iq8B1 LYS 347 HD2 -1.01 -0.06 -0.03 -0.04 1.69 0.54 1iq8B1 LYS 347 HD3 -0.95 0.08 -0.08 -0.04 1.68 0.69 1iq8B1 LYS 347 HE2 -0.23 0.02 -0.01 -0.04 2.99 2.74 1iq8B1 LYS 347 HE3 -0.17 -0.02 -0.02 -0.04 2.99 2.74 1iq8B1 ARG 348 H 0.02 0.40 -0.22 -0.55 8.46 8.11 1iq8B1 ARG 348 HA -0.02 0.04 0.44 -0.75 4.34 4.04 1iq8B1 ARG 348 HB2 0.04 -0.01 0.08 -0.04 1.90 1.97 1iq8B1 ARG 348 HB3 0.11 0.09 0.15 -0.04 1.80 2.11 1iq8B1 ARG 348 HG2 0.11 -0.04 -0.01 -0.04 1.67 1.68 1iq8B1 ARG 348 HG3 0.19 0.03 -0.20 -0.04 1.67 1.64 1iq8B1 ARG 348 HD2 -0.07 0.01 0.09 -0.04 3.22 3.21 1iq8B1 ARG 348 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1iq8B1 LEU 349 H 0.16 0.53 -0.16 -0.55 8.37 8.35 1iq8B1 LEU 349 HA 0.35 0.00 0.37 -0.75 4.35 4.32 1iq8B1 LEU 349 HB2 0.28 -0.01 0.11 -0.04 1.64 1.98 1iq8B1 LEU 349 HB3 0.34 0.12 0.16 -0.04 1.64 2.22 1iq8B1 LEU 349 HG 0.51 0.01 -0.26 -0.04 1.64 1.86 1iq8B1 LEU 349 HD13 0.34 -0.01 0.03 -0.04 0.93 1.25 1iq8B1 LEU 349 HD23 0.44 -0.01 -0.08 -0.04 0.89 1.21 1iq8B1 LEU 350 H 0.03 0.39 -0.29 -0.55 8.37 7.96 1iq8B1 LEU 350 HA 0.07 0.04 0.33 -0.75 4.35 4.04 1iq8B1 LEU 350 HB2 -0.14 0.08 0.07 -0.04 1.64 1.61 1iq8B1 LEU 350 HB3 -0.10 0.07 0.04 -0.04 1.64 1.61 1iq8B1 LEU 350 HG -0.19 0.13 0.03 -0.04 1.64 1.57 1iq8B1 LEU 350 HD13 -0.32 -0.03 -0.09 -0.04 0.93 0.45 1iq8B1 LEU 350 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.53 1iq8B1 GLU 351 H -0.01 0.35 -0.50 -0.55 8.60 7.89 1iq8B1 GLU 351 HA -0.03 0.06 0.56 -0.75 4.29 4.12 1iq8B1 GLU 351 HB2 -0.22 0.14 0.10 -0.04 2.09 2.07 1iq8B1 GLU 351 HB3 -0.13 -0.09 0.13 -0.04 1.99 1.86 1iq8B1 GLU 351 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.21 1iq8B1 GLU 351 HG3 -0.08 0.34 0.16 -0.04 2.34 2.72 1iq8B1 HIS 352 H 0.14 0.52 -0.38 -0.55 8.41 8.14 1iq8B1 HIS 352 HA 0.13 0.05 0.65 -0.75 4.63 4.70 1iq8B1 HIS 352 HB2 0.20 0.26 0.23 -0.04 3.26 3.91 1iq8B1 HIS 352 HB3 0.20 -0.11 0.22 -0.04 3.20 3.47 1iq8B1 HIS 352 HD2 0.09 0.03 -0.11 -0.04 6.97 6.94 1iq8B1 HIS 352 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.66 1iq8B1 TYR 353 H 0.23 0.44 -0.70 -0.55 8.29 7.71 1iq8B1 TYR 353 HA 0.09 0.05 0.36 -0.75 4.56 4.30 1iq8B1 TYR 353 HB2 0.02 0.18 0.11 -0.04 3.06 3.32 1iq8B1 TYR 353 HB3 0.03 -0.03 0.11 -0.04 2.98 3.05 1iq8B1 TYR 353 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.10 1iq8B1 TYR 353 HE2 0.01 0.06 0.01 -0.04 6.85 6.89 1iq8B1 THR 354 H 0.13 0.12 -0.12 -0.55 8.28 7.86 1iq8B1 THR 354 HA -0.26 0.09 0.36 -0.75 4.39 3.82 1iq8B1 THR 354 HB 0.10 -0.05 0.05 -0.04 4.32 4.38 1iq8B1 THR 354 HG23 0.00 0.02 -0.11 -0.04 1.22 1.10 1iq8B1 PHE 355 H 0.24 0.09 -0.21 -0.55 8.34 7.90 1iq8B1 PHE 355 HA -0.02 0.10 0.45 -0.75 4.62 4.40 1iq8B1 PHE 355 HB2 0.07 -0.04 0.08 -0.04 3.15 3.23 1iq8B1 PHE 355 HB3 0.12 0.07 0.16 -0.04 3.06 3.36 1iq8B1 PHE 355 HD2 0.17 -0.01 -0.02 -0.04 7.28 7.38 1iq8B1 PHE 355 HE2 0.20 0.05 -0.10 -0.04 7.38 7.49 1iq8B1 PHE 355 HZ 0.05 0.18 -0.05 -0.04 7.32 7.47 1iq8B1 LEU 356 H 0.20 0.42 -0.01 -0.55 8.37 8.43 1iq8B1 LEU 356 HA -0.14 0.05 0.37 -0.75 4.35 3.88 1iq8B1 LEU 356 HB2 0.16 0.05 0.13 -0.04 1.64 1.94 1iq8B1 LEU 356 HB3 0.30 -0.11 0.04 -0.04 1.64 1.83 1iq8B1 LEU 356 HG 0.50 0.07 0.08 -0.04 1.64 2.25 1iq8B1 LEU 356 HD13 0.38 -0.02 -0.13 -0.04 0.93 1.11 1iq8B1 LEU 356 HD23 0.51 -0.03 0.04 -0.04 0.89 1.37 1iq8B1 GLU 357 H -0.28 0.75 -0.08 -0.55 8.60 8.44 1iq8B1 GLU 357 HA -0.12 -0.06 0.37 -0.75 4.29 3.72 1iq8B1 GLU 357 HB2 -0.96 -0.02 0.11 -0.04 2.09 1.18 1iq8B1 GLU 357 HB3 -0.52 0.08 0.06 -0.04 1.99 1.57 1iq8B1 GLU 357 HG2 -0.09 -0.04 0.04 -0.04 2.34 2.21 1iq8B1 GLU 357 HG3 -0.27 -0.08 -0.02 -0.04 2.34 1.94 1iq8B1 GLU 358 H -0.43 0.36 -0.38 -0.55 8.60 7.60 1iq8B1 GLU 358 HA -0.35 0.05 0.41 -0.75 4.29 3.65 1iq8B1 GLU 358 HB2 -0.44 -0.05 0.14 -0.04 2.09 1.71 1iq8B1 GLU 358 HB3 -1.02 0.21 0.16 -0.04 1.99 1.30 1iq8B1 GLU 358 HG2 -1.74 0.00 -0.20 -0.04 2.34 0.36 1iq8B1 GLU 358 HG3 -0.49 -0.00 0.15 -0.04 2.34 1.95 1iq8B1 PHE 359 H -0.36 0.34 -0.30 -0.55 8.34 7.47 1iq8B1 PHE 359 HA -0.11 0.13 0.90 -0.75 4.62 4.78 1iq8B1 PHE 359 HB2 -0.16 -0.02 -0.10 -0.04 3.15 2.83 1iq8B1 PHE 359 HB3 -0.11 0.01 0.10 -0.04 3.06 3.02 1iq8B1 PHE 359 HD2 -0.35 -0.04 -0.03 -0.04 7.28 6.82 1iq8B1 PHE 359 HE2 -0.38 -0.07 -0.04 -0.04 7.38 6.84 1iq8B1 PHE 359 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 1iq8B1 GLU 360 H -0.04 0.21 -0.13 -0.55 8.60 8.09 1iq8B1 GLU 360 HA 0.10 -0.08 0.51 -0.75 4.29 4.06 1iq8B1 GLU 360 HB2 0.11 -0.02 0.05 -0.04 2.09 2.19 1iq8B1 GLU 360 HB3 0.04 0.10 0.11 -0.04 1.99 2.21 1iq8B1 GLU 360 HG2 0.17 -0.22 -0.07 -0.04 2.34 2.18 1iq8B1 GLU 360 HG3 0.15 0.28 -0.13 -0.04 2.34 2.60 1iq8B1 PRO 361 HA -0.07 0.11 0.38 -0.51 4.44 4.34 1iq8B1 PRO 361 HB2 0.13 -0.03 0.00 -0.04 2.28 2.35 1iq8B1 PRO 361 HB3 0.22 0.04 0.08 -0.04 2.02 2.32 1iq8B1 PRO 361 HG2 0.08 0.01 0.07 -0.04 2.03 2.15 1iq8B1 PRO 361 HG3 -0.07 0.11 0.07 -0.04 2.03 2.10 1iq8B1 PRO 361 HD2 0.09 -0.15 0.26 -0.04 3.68 3.84 1iq8B1 PRO 361 HD3 0.04 0.40 0.40 -0.04 3.65 4.45 1iq8B1 ILE 362 H 0.05 0.63 0.18 -0.55 8.25 8.56 1iq8B1 ILE 362 HA 0.06 0.12 0.46 -0.75 4.18 4.07 1iq8B1 ILE 362 HB 0.01 0.04 -0.02 -0.04 1.89 1.88 1iq8B1 ILE 362 HG12 -0.02 -0.05 0.02 -0.04 1.49 1.39 1iq8B1 ILE 362 HG13 0.02 -0.05 0.07 -0.04 1.21 1.21 1iq8B1 ILE 362 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.68 1iq8B1 ILE 362 HD13 -0.04 0.02 0.04 -0.04 0.88 0.86 1iq8B1 THR 363 H 0.07 0.22 -0.12 -0.55 8.28 7.90 1iq8B1 THR 363 HA -0.71 0.12 0.63 -0.75 4.39 3.69 1iq8B1 THR 363 HB -0.12 0.07 -0.21 -0.04 4.32 4.01 1iq8B1 THR 363 HG23 -0.09 -0.01 -0.12 -0.04 1.22 0.95 1iq8B1 LYS 364 H -1.07 0.24 0.15 -0.55 8.42 7.18 1iq8B1 LYS 364 HA -0.16 0.18 0.88 -0.75 4.32 4.47 1iq8B1 LYS 364 HB2 -0.01 0.08 0.02 -0.04 1.87 1.92 1iq8B1 LYS 364 HB3 -0.02 -0.11 0.15 -0.04 1.79 1.76 1iq8B1 LYS 364 HG2 0.02 0.06 0.04 -0.04 1.46 1.54 1iq8B1 LYS 364 HG3 0.02 -0.00 -0.46 -0.04 1.46 0.97 1iq8B1 LYS 364 HD2 0.21 -0.01 -0.04 -0.04 1.69 1.80 1iq8B1 LYS 364 HD3 0.07 0.10 0.10 -0.04 1.68 1.91 1iq8B1 LYS 364 HE2 0.09 -0.03 0.07 -0.04 2.99 3.08 1iq8B1 LYS 364 HE3 0.16 0.12 -0.05 -0.04 2.99 3.18 1iq8B1 LYS 365 H -0.09 0.16 0.17 -0.55 8.42 8.10 1iq8B1 LYS 365 HA -0.07 0.08 0.54 -0.75 4.32 4.10 1iq8B1 LYS 365 HB2 -0.05 -0.03 0.06 -0.04 1.87 1.81 1iq8B1 LYS 365 HB3 -0.08 -0.02 0.10 -0.04 1.79 1.75 1iq8B1 LYS 365 HG2 -0.06 -0.07 0.10 -0.04 1.46 1.39 1iq8B1 LYS 365 HG3 -0.04 0.14 -0.01 -0.04 1.46 1.51 1iq8B1 LYS 365 HD2 -0.04 0.09 0.11 -0.04 1.69 1.80 1iq8B1 LYS 365 HD3 -0.04 -0.08 0.04 -0.04 1.68 1.55 1iq8B1 LYS 365 HE2 -0.08 -0.08 0.05 -0.04 2.99 2.84 1iq8B1 LYS 365 HE3 -0.08 0.03 0.07 -0.04 2.99 2.97 1iq8B1 SER 366 H -0.03 0.02 0.03 -0.55 8.46 7.93 1iq8B1 SER 366 HA -0.05 0.03 0.56 -0.75 4.49 4.26 1iq8B1 SER 366 HB2 -0.04 0.32 0.15 -0.04 3.95 4.35 1iq8B1 SER 366 HB3 -0.01 0.05 0.10 -0.04 3.93 4.02 1iq8B1 ALA 367 H -0.20 0.06 0.13 -0.55 8.40 7.84 1iq8B1 ALA 367 HA 0.07 0.09 0.47 -0.75 4.34 4.22 1iq8B1 ALA 367 HB3 -0.11 0.09 -0.01 -0.04 1.41 1.34 1iq8B1 LEU 368 H 0.06 0.14 -0.08 -0.55 8.37 7.95 1iq8B1 LEU 368 HA 0.16 0.05 0.50 -0.75 4.35 4.31 1iq8B1 LEU 368 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 1iq8B1 LEU 368 HB3 0.10 -0.03 0.14 -0.04 1.64 1.81 1iq8B1 LEU 368 HG 0.12 -0.02 -0.06 -0.04 1.64 1.63 1iq8B1 LEU 368 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1iq8B1 LEU 368 HD23 0.20 -0.03 -0.23 -0.04 0.89 0.79 1iq8B1 PHE 369 H 0.40 0.15 0.18 -0.55 8.34 8.51 1iq8B1 PHE 369 HA 0.09 0.43 1.05 -0.75 4.62 5.44 1iq8B1 PHE 369 HB2 0.24 -0.06 0.09 -0.04 3.15 3.38 1iq8B1 PHE 369 HB3 0.13 -0.03 -0.16 -0.04 3.06 2.95 1iq8B1 PHE 369 HD2 0.11 0.07 -0.13 -0.04 7.28 7.29 1iq8B1 PHE 369 HE2 0.08 0.02 -0.08 -0.04 7.38 7.36 1iq8B1 PHE 369 HZ 0.07 -0.02 -0.05 -0.04 7.32 7.27 1iq8B1 LYS 370 H 0.09 0.58 0.27 -0.55 8.42 8.79 1iq8B1 LYS 370 HA -0.18 0.09 0.80 -0.75 4.32 4.27 1iq8B1 LYS 370 HB2 -0.10 0.05 -0.00 -0.04 1.87 1.78 1iq8B1 LYS 370 HB3 -0.06 -0.08 0.23 -0.04 1.79 1.85 1iq8B1 LYS 370 HG2 -0.12 -0.11 -0.24 -0.04 1.46 0.95 1iq8B1 LYS 370 HG3 -0.20 0.05 -0.00 -0.04 1.46 1.27 1iq8B1 LYS 370 HD2 -0.12 0.10 -0.04 -0.04 1.69 1.60 1iq8B1 LYS 370 HD3 -0.08 -0.10 -0.01 -0.04 1.68 1.45 1iq8B1 LYS 370 HE2 -0.10 -0.09 -0.16 -0.04 2.99 2.60 1iq8B1 LYS 370 HE3 -0.13 0.05 -0.05 -0.04 2.99 2.81 1iq8B1 ILE 371 H -0.14 0.18 0.10 -0.55 8.25 7.84 1iq8B1 ILE 371 HA -0.02 0.26 0.93 -0.75 4.18 4.59 1iq8B1 ILE 371 HB 0.08 -0.00 0.14 -0.04 1.89 2.06 1iq8B1 ILE 371 HG12 0.33 0.01 -0.05 -0.04 1.49 1.74 1iq8B1 ILE 371 HG13 0.20 0.09 -0.07 -0.04 1.21 1.39 1iq8B1 ILE 371 HG23 0.07 0.01 -0.17 -0.04 0.93 0.80 1iq8B1 ILE 371 HD13 0.26 -0.02 -0.15 -0.04 0.88 0.94 1iq8B1 SER 372 H -0.15 0.27 0.04 -0.55 8.46 8.07 1iq8B1 SER 372 HA -0.04 0.15 0.36 -0.75 4.49 4.20 1iq8B1 SER 372 HB2 0.04 -0.05 0.18 -0.04 3.95 4.08 1iq8B1 SER 372 HB3 0.04 0.38 -0.06 -0.04 3.93 4.25 1iq8B1 ASN 373 H -0.03 0.22 0.16 -0.55 8.53 8.32 1iq8B1 ASN 373 HA -0.12 0.17 0.52 -0.75 4.76 4.58 1iq8B1 ASN 373 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.92 1iq8B1 ASN 373 HB3 -0.06 0.07 0.03 -0.04 2.79 2.79 1iq8B1 ASN 373 HD21 -0.04 0.03 0.00 -0.04 7.03 6.97 1iq8B1 ASN 373 HD22 -0.06 0.04 0.03 -0.04 7.74 7.71 1iq8B1 GLU 374 H -0.03 0.06 -0.10 -0.55 8.60 7.98 1iq8B1 GLU 374 HA -0.19 0.16 0.36 -0.75 4.29 3.87 1iq8B1 GLU 374 HB2 0.16 -0.03 -0.00 -0.04 2.09 2.18 1iq8B1 GLU 374 HB3 -0.20 0.08 -0.09 -0.04 1.99 1.74 1iq8B1 GLU 374 HG2 0.04 0.06 -0.04 -0.04 2.34 2.36 1iq8B1 GLU 374 HG3 -0.14 0.06 -0.01 -0.04 2.34 2.20 1iq8B1 SER 375 H -0.43 0.07 -0.46 -0.55 8.46 7.10 1iq8B1 SER 375 HA -2.87 0.07 0.34 -0.75 4.49 1.28 1iq8B1 SER 375 HB2 -2.07 0.15 0.13 -0.04 3.95 2.12 1iq8B1 SER 375 HB3 -1.14 -0.05 0.07 -0.04 3.93 2.76 1iq8B1 LEU 376 H -0.41 0.29 -0.57 -0.55 8.37 7.13 1iq8B1 LEU 376 HA -0.36 0.06 0.42 -0.75 4.35 3.72 1iq8B1 LEU 376 HB2 -0.22 0.22 0.10 -0.04 1.64 1.69 1iq8B1 LEU 376 HB3 -0.22 0.02 0.08 -0.04 1.64 1.48 1iq8B1 LEU 376 HG -0.24 -0.03 0.08 -0.04 1.64 1.41 1iq8B1 LEU 376 HD13 -0.14 -0.01 0.05 -0.04 0.93 0.80 1iq8B1 LEU 376 HD23 -0.24 0.02 0.03 -0.04 0.89 0.66 1iq8B1 ARG 377 H -0.37 0.43 -0.48 -0.55 8.46 7.49 1iq8B1 ARG 377 HA -0.17 0.19 0.84 -0.75 4.34 4.44 1iq8B1 ARG 377 HB2 -0.20 0.04 0.09 -0.04 1.90 1.79 1iq8B1 ARG 377 HB3 -0.14 -0.00 0.13 -0.04 1.80 1.75 1iq8B1 ARG 377 HG2 -0.13 -0.01 -0.01 -0.04 1.67 1.48 1iq8B1 ARG 377 HG3 -0.15 0.08 -0.15 -0.04 1.67 1.40 1iq8B1 ARG 377 HD2 -0.12 -0.03 -0.07 -0.04 3.22 2.97 1iq8B1 ARG 377 HD3 -0.16 0.05 -0.08 -0.04 3.22 2.99 1iq8B1 TRP 378 H -0.20 0.33 -0.28 -0.55 7.97 7.27 1iq8B1 TRP 378 HA -0.56 0.11 0.48 -0.75 4.62 3.90 1iq8B1 TRP 378 HB2 -0.21 0.07 0.10 -0.04 3.23 3.15 1iq8B1 TRP 378 HB3 -0.46 -0.07 0.04 -0.04 3.23 2.69 1iq8B1 TRP 378 HD1 -0.54 0.08 -0.10 -0.04 7.22 6.62 1iq8B1 TRP 378 HE1 0.34 -0.01 -0.15 -0.04 10.20 10.34 1iq8B1 TRP 378 HE3 -0.01 0.02 0.02 -0.04 7.59 7.57 1iq8B1 TRP 378 HZ2 0.23 0.04 -0.18 -0.04 7.44 7.49 1iq8B1 TRP 378 HZ3 0.12 0.01 0.08 -0.04 7.13 7.30 1iq8B1 TRP 378 HH2 0.18 0.00 -0.05 -0.04 7.19 7.28 1iq8B1 PRO 379 HA 0.33 0.08 0.39 -0.51 4.44 4.73 1iq8B1 PRO 379 HB2 0.15 -0.02 0.08 -0.04 2.28 2.45 1iq8B1 PRO 379 HB3 0.13 0.10 -0.01 -0.04 2.02 2.20 1iq8B1 PRO 379 HG2 0.26 0.04 0.06 -0.04 2.03 2.35 1iq8B1 PRO 379 HG3 0.11 0.09 0.10 -0.04 2.03 2.28 1iq8B1 PRO 379 HD2 -0.87 0.03 0.19 -0.04 3.68 2.99 1iq8B1 PRO 379 HD3 -0.61 0.18 0.25 -0.04 3.65 3.43 1iq8B1 VAL 380 H 0.11 0.09 -0.18 -0.55 8.24 7.71 1iq8B1 VAL 380 HA 0.14 0.15 0.34 -0.75 4.13 4.00 1iq8B1 VAL 380 HB 0.15 -0.06 -0.04 -0.04 2.12 2.14 1iq8B1 VAL 380 HG13 0.07 0.03 -0.07 -0.04 0.97 0.95 1iq8B1 VAL 380 HG23 0.21 0.03 -0.02 -0.04 0.95 1.14 1iq8B1 VAL 381 H 0.10 0.31 -0.39 -0.55 8.24 7.71 1iq8B1 VAL 381 HA 0.18 0.04 0.46 -0.75 4.13 4.06 1iq8B1 VAL 381 HB -0.08 0.13 -0.06 -0.04 2.12 2.08 1iq8B1 VAL 381 HG13 -0.38 -0.01 -0.09 -0.04 0.97 0.44 1iq8B1 VAL 381 HG23 -0.08 -0.01 -0.04 -0.04 0.95 0.78 1iq8B1 ARG 382 H -0.00 0.44 -0.10 -0.55 8.46 8.24 1iq8B1 ARG 382 HA -0.11 0.02 0.39 -0.75 4.34 3.88 1iq8B1 ARG 382 HB2 -0.28 0.09 0.10 -0.04 1.90 1.77 1iq8B1 ARG 382 HB3 -0.78 -0.06 0.02 -0.04 1.80 0.94 1iq8B1 ARG 382 HG2 -0.16 0.03 -0.12 -0.04 1.67 1.38 1iq8B1 ARG 382 HG3 -0.32 0.05 -0.06 -0.04 1.67 1.29 1iq8B1 ARG 382 HD2 -0.23 -0.02 0.03 -0.04 3.22 2.96 1iq8B1 ARG 382 HD3 -0.21 -0.00 0.03 -0.04 3.22 3.00 1iq8B1 ARG 383 H 0.17 0.65 -0.12 -0.55 8.46 8.61 1iq8B1 ARG 383 HA 0.18 -0.01 0.40 -0.75 4.34 4.15 1iq8B1 ARG 383 HB2 0.20 0.02 0.08 -0.04 1.90 2.16 1iq8B1 ARG 383 HB3 0.12 0.04 0.11 -0.04 1.80 2.03 1iq8B1 ARG 383 HG2 0.03 -0.04 -0.25 -0.04 1.67 1.37 1iq8B1 ARG 383 HG3 0.06 -0.04 0.00 -0.04 1.67 1.65 1iq8B1 ARG 383 HD2 0.05 0.01 -0.03 -0.04 3.22 3.21 1iq8B1 ARG 383 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 1iq8B1 ALA 384 H 0.09 0.54 -0.06 -0.55 8.40 8.43 1iq8B1 ALA 384 HA 0.20 0.05 0.41 -0.75 4.34 4.25 1iq8B1 ALA 384 HB3 -0.29 0.02 0.13 -0.04 1.41 1.22 1iq8B1 LYS 385 H 0.14 0.49 -0.43 -0.55 8.42 8.07 1iq8B1 LYS 385 HA 0.15 -0.01 0.49 -0.75 4.32 4.19 1iq8B1 LYS 385 HB2 0.19 0.27 0.16 -0.04 1.87 2.45 1iq8B1 LYS 385 HB3 0.05 0.07 0.13 -0.04 1.79 2.00 1iq8B1 LYS 385 HG2 0.07 -0.07 0.02 -0.04 1.46 1.44 1iq8B1 LYS 385 HG3 0.21 -0.02 0.08 -0.04 1.46 1.69 1iq8B1 LYS 385 HD2 0.01 0.06 -0.01 -0.04 1.69 1.70 1iq8B1 LYS 385 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.60 1iq8B1 LYS 385 HE2 0.03 0.05 0.04 -0.04 2.99 3.08 1iq8B1 LYS 385 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.89 1iq8B1 GLU 386 H 0.07 0.58 0.01 -0.55 8.60 8.71 1iq8B1 GLU 386 HA 0.04 -0.03 0.48 -0.75 4.29 4.03 1iq8B1 GLU 386 HB2 0.07 0.11 0.17 -0.04 2.09 2.40 1iq8B1 GLU 386 HB3 0.05 -0.09 0.08 -0.04 1.99 1.99 1iq8B1 GLU 386 HG2 -0.01 -0.12 0.07 -0.04 2.34 2.24 1iq8B1 GLU 386 HG3 0.00 0.71 0.21 -0.04 2.34 3.22 1iq8B1 ARG 387 H 0.10 0.70 -0.00 -0.55 8.46 8.70 1iq8B1 ARG 387 HA 0.07 0.01 0.49 -0.75 4.34 4.15 1iq8B1 ARG 387 HB2 0.14 0.06 0.11 -0.04 1.90 2.17 1iq8B1 ARG 387 HB3 -0.00 0.02 0.12 -0.04 1.80 1.89 1iq8B1 ARG 387 HG2 -0.02 -0.09 0.06 -0.04 1.67 1.57 1iq8B1 ARG 387 HG3 0.00 0.07 0.06 -0.04 1.67 1.76 1iq8B1 ARG 387 HD2 -0.34 -0.02 -0.00 -0.04 3.22 2.82 1iq8B1 ARG 387 HD3 -0.31 0.20 0.10 -0.04 3.22 3.16 1iq8B1 ALA 388 H 0.15 0.39 -0.40 -0.55 8.40 7.98 1iq8B1 ALA 388 HA 0.07 0.04 0.60 -0.75 4.34 4.30 1iq8B1 ALA 388 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 1iq8B1 LYS 389 H 0.05 0.46 -0.09 -0.55 8.42 8.29 1iq8B1 LYS 389 HA 0.02 -0.02 0.36 -0.75 4.32 3.93 1iq8B1 LYS 389 HB2 0.04 0.18 0.17 -0.04 1.87 2.22 1iq8B1 LYS 389 HB3 0.03 -0.06 0.01 -0.04 1.79 1.73 1iq8B1 LYS 389 HG2 0.02 -0.07 0.11 -0.04 1.46 1.48 1iq8B1 LYS 389 HG3 0.04 0.28 0.18 -0.04 1.46 1.91 1iq8B1 LYS 389 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 1iq8B1 LYS 389 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1iq8B1 LYS 389 HE2 0.03 0.04 0.09 -0.04 2.99 3.11 1iq8B1 LYS 389 HE3 0.02 -0.07 0.04 -0.04 2.99 2.94 1iq8B1 SER 390 H 0.06 0.27 -0.24 -0.55 8.46 8.01 1iq8B1 SER 390 HA 0.06 0.05 0.42 -0.75 4.49 4.26 1iq8B1 SER 390 HB2 0.07 -0.03 0.04 -0.04 3.95 3.99 1iq8B1 SER 390 HB3 0.06 0.03 0.09 -0.04 3.93 4.07 1iq8B1 ILE 391 H 0.07 0.30 -0.16 -0.55 8.25 7.91 1iq8B1 ILE 391 HA 0.24 0.01 0.41 -0.75 4.18 4.08 1iq8B1 ILE 391 HB -0.06 0.13 0.21 -0.04 1.89 2.13 1iq8B1 ILE 391 HG12 -0.06 0.12 0.02 -0.04 1.49 1.52 1iq8B1 ILE 391 HG13 -0.01 -0.09 0.01 -0.04 1.21 1.07 1iq8B1 ILE 391 HG23 -0.39 -0.04 -0.12 -0.04 0.93 0.34 1iq8B1 ILE 391 HD13 0.11 0.05 -0.02 -0.04 0.88 0.99 1iq8B1 ASN 392 H 0.01 0.74 -0.04 -0.55 8.53 8.69 1iq8B1 ASN 392 HA 0.02 -0.00 0.46 -0.75 4.76 4.48 1iq8B1 ASN 392 HB2 -0.00 0.14 0.09 -0.04 2.88 3.07 1iq8B1 ASN 392 HB3 -0.02 -0.05 -0.03 -0.04 2.79 2.65 1iq8B1 ASN 392 HD21 -0.12 0.03 0.03 -0.04 7.03 6.93 1iq8B1 ASN 392 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.62 1iq8B1 GLU 393 H 0.05 0.64 -0.10 -0.55 8.60 8.64 1iq8B1 GLU 393 HA 0.03 0.00 0.43 -0.75 4.29 4.00 1iq8B1 GLU 393 HB2 0.03 0.09 0.16 -0.04 2.09 2.33 1iq8B1 GLU 393 HB3 0.04 0.04 0.12 -0.04 1.99 2.15 1iq8B1 GLU 393 HG2 0.02 -0.01 0.16 -0.04 2.34 2.46 1iq8B1 GLU 393 HG3 0.02 -0.05 0.09 -0.04 2.34 2.37 1iq8B1 ARG 394 H 0.14 0.09 -1.00 -0.55 8.46 7.14 1iq8B1 ARG 394 HA -0.02 0.12 0.87 -0.75 4.34 4.56 1iq8B1 ARG 394 HB2 0.04 0.03 -0.06 -0.04 1.90 1.88 1iq8B1 ARG 394 HB3 0.24 0.09 0.11 -0.04 1.80 2.20 1iq8B1 ARG 394 HG2 -0.73 -0.01 -0.28 -0.04 1.67 0.61 1iq8B1 ARG 394 HG3 -0.20 -0.05 0.03 -0.04 1.67 1.41 1iq8B1 ARG 394 HD2 0.13 0.00 -0.06 -0.04 3.22 3.25 1iq8B1 ARG 394 HD3 -0.22 -0.06 -0.05 -0.04 3.22 2.85 1iq8B1 PHE 395 H 0.43 0.68 0.27 -0.55 8.34 9.17 1iq8B1 PHE 395 HA 0.06 0.13 0.78 -0.75 4.62 4.84 1iq8B1 PHE 395 HB2 0.14 0.07 0.08 -0.04 3.15 3.39 1iq8B1 PHE 395 HB3 0.39 -0.09 0.08 -0.04 3.06 3.40 1iq8B1 PHE 395 HD2 -0.23 0.14 0.12 -0.04 7.28 7.27 1iq8B1 PHE 395 HE2 -0.08 0.01 -0.02 -0.04 7.38 7.24 1iq8B1 PHE 395 HZ -0.02 -0.00 -0.25 -0.04 7.32 7.00 1iq8B1 GLY 396 H 0.13 0.39 0.06 -0.55 8.43 8.46 1iq8B1 GLY 396 HA2 0.04 0.10 0.34 -0.51 4.01 3.97 1iq8B1 GLY 396 HA3 0.05 -0.04 0.36 -0.51 4.01 3.86 1iq8B1 GLU 397 H -0.00 0.10 0.20 -0.55 8.60 8.36 1iq8B1 GLU 397 HA -0.08 0.02 0.38 -0.75 4.29 3.86 1iq8B1 GLU 397 HB2 -0.42 0.09 -0.12 -0.04 2.09 1.60 1iq8B1 GLU 397 HB3 -0.38 -0.07 0.23 -0.04 1.99 1.73 1iq8B1 GLU 397 HG2 0.03 0.05 0.09 -0.04 2.34 2.47 1iq8B1 GLU 397 HG3 -0.09 0.01 0.01 -0.04 2.34 2.22 1iq8B1 LEU 398 H -0.04 0.00 -0.18 -0.55 8.37 7.60 1iq8B1 LEU 398 HA -0.08 0.17 0.25 -0.75 4.35 3.93 1iq8B1 LEU 398 HB2 -0.02 -0.05 -0.05 -0.04 1.64 1.48 1iq8B1 LEU 398 HB3 -0.02 0.06 -0.15 -0.04 1.64 1.49 1iq8B1 LEU 398 HG -0.02 -0.10 -0.15 -0.04 1.64 1.33 1iq8B1 LEU 398 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 1iq8B1 LEU 398 HD23 -0.05 0.04 -0.32 -0.04 0.89 0.52 1iq8B1 VAL 399 H -0.02 0.48 0.29 -0.55 8.24 8.44 1iq8B1 VAL 399 HA 0.02 0.12 0.84 -0.75 4.13 4.35 1iq8B1 VAL 399 HB -0.01 -0.02 -0.05 -0.04 2.12 2.00 1iq8B1 VAL 399 HG13 0.18 0.11 -0.17 -0.04 0.97 1.05 1iq8B1 VAL 399 HG23 0.06 0.03 0.12 -0.04 0.95 1.12 1iq8B1 GLU 400 H 0.09 0.10 0.16 -0.55 8.60 8.40 1iq8B1 GLU 400 HA 0.09 0.35 0.78 -0.75 4.29 4.76 1iq8B1 GLU 400 HB2 0.09 -0.04 0.09 -0.04 2.09 2.19 1iq8B1 GLU 400 HB3 0.07 0.04 0.03 -0.04 1.99 2.09 1iq8B1 GLU 400 HG2 0.04 0.05 -0.02 -0.04 2.34 2.37 1iq8B1 GLU 400 HG3 0.04 -0.07 0.05 -0.04 2.34 2.32 1iq8B1 HIS 401 H 0.14 0.82 0.13 -0.55 8.41 8.96 1iq8B1 HIS 401 HA 0.03 0.25 0.71 -0.75 4.63 4.86 1iq8B1 HIS 401 HB2 -0.12 0.09 -0.44 -0.04 3.26 2.76 1iq8B1 HIS 401 HB3 0.04 -0.21 -0.30 -0.04 3.20 2.69 1iq8B1 HIS 401 HD2 -1.27 0.04 -0.12 -0.04 6.97 5.58 1iq8B1 HIS 401 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1iq8B1 PRO 402 HA 0.01 0.07 0.39 -0.51 4.44 4.41 1iq8B1 PRO 402 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.18 1iq8B1 PRO 402 HB3 -0.01 -0.08 0.07 -0.04 2.02 1.96 1iq8B1 PRO 402 HG2 -0.02 0.20 -0.18 -0.04 2.03 1.99 1iq8B1 PRO 402 HG3 0.01 0.04 -0.08 -0.04 2.03 1.96 1iq8B1 PRO 402 HD2 -0.83 0.12 0.09 -0.04 3.68 3.02 1iq8B1 PRO 402 HD3 -0.09 0.21 0.10 -0.04 3.65 3.83 1iq8B1 ILE 403 H 0.42 0.10 -0.22 -0.55 8.25 8.00 1iq8B1 ILE 403 HA -0.14 0.18 0.73 -0.75 4.18 4.20 1iq8B1 ILE 403 HB -0.15 0.01 0.00 -0.04 1.89 1.71 1iq8B1 ILE 403 HG12 -0.14 -0.02 -0.13 -0.04 1.49 1.16 1iq8B1 ILE 403 HG13 -0.00 -0.09 -0.20 -0.04 1.21 0.88 1iq8B1 ILE 403 HG23 -0.84 0.02 -0.22 -0.04 0.93 -0.16 1iq8B1 ILE 403 HD13 -0.01 0.02 -0.21 -0.04 0.88 0.64 1iq8B1 PHE 404 H 0.08 0.03 -0.13 -0.55 8.34 7.76 1iq8B1 PHE 404 HA -0.08 0.23 0.64 -0.75 4.62 4.65 1iq8B1 PHE 404 HB2 -0.29 -0.04 -0.14 -0.04 3.15 2.64 1iq8B1 PHE 404 HB3 -0.05 0.06 0.02 -0.04 3.06 3.05 1iq8B1 PHE 404 HD2 -0.75 -0.01 -0.06 -0.04 7.28 6.41 1iq8B1 PHE 404 HE2 -0.33 0.15 -0.07 -0.04 7.38 7.09 1iq8B1 PHE 404 HZ -0.41 0.01 -0.12 -0.04 7.32 6.76 1iq8B1 GLY 405 H 0.13 0.28 -0.46 -0.55 8.43 7.84 1iq8B1 GLY 405 HA2 0.06 0.08 0.36 -0.51 4.01 3.99 1iq8B1 GLY 405 HA3 0.05 0.10 0.51 -0.51 4.01 4.15 1iq8B1 ARG 406 H 0.06 0.59 -0.04 -0.55 8.46 8.52 1iq8B1 ARG 406 HA 0.06 0.49 0.85 -0.75 4.34 4.98 1iq8B1 ARG 406 HB2 0.00 -0.06 -0.07 -0.04 1.90 1.74 1iq8B1 ARG 406 HB3 0.03 0.00 -0.19 -0.04 1.80 1.60 1iq8B1 ARG 406 HG2 0.00 0.01 0.02 -0.04 1.67 1.67 1iq8B1 ARG 406 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.52 1iq8B1 ARG 406 HD2 0.02 -0.02 -0.11 -0.04 3.22 3.07 1iq8B1 ARG 406 HD3 0.03 -0.06 0.15 -0.04 3.22 3.30 1iq8B1 VAL 407 H -0.02 0.44 0.17 -0.55 8.24 8.28 1iq8B1 VAL 407 HA -0.18 0.15 0.75 -0.75 4.13 4.10 1iq8B1 VAL 407 HB -0.38 0.04 -0.24 -0.04 2.12 1.50 1iq8B1 VAL 407 HG13 -0.25 0.01 -0.28 -0.04 0.97 0.41 1iq8B1 VAL 407 HG23 -1.04 0.05 -0.05 -0.04 0.95 -0.14 1iq8B1 SER 408 H -0.25 0.13 0.08 -0.55 8.46 7.86 1iq8B1 SER 408 HA -0.17 0.28 0.30 -0.75 4.49 4.15 1iq8B1 SER 408 HB2 -0.08 0.05 0.03 -0.04 3.95 3.91 1iq8B1 SER 408 HB3 -0.23 -0.07 0.03 -0.04 3.93 3.61 1iq8B1 ARG 409 H -0.33 0.87 0.38 -0.55 8.46 8.83 1iq8B1 ARG 409 HA -0.14 0.04 0.43 -0.75 4.34 3.92 1iq8B1 ARG 409 HB2 -0.16 -0.02 0.10 -0.04 1.90 1.78 1iq8B1 ARG 409 HB3 -0.20 0.08 0.14 -0.04 1.80 1.79 1iq8B1 ARG 409 HG2 -0.66 0.16 0.20 -0.04 1.67 1.33 1iq8B1 ARG 409 HG3 -1.19 -0.04 -0.17 -0.04 1.67 0.23 1iq8B1 ARG 409 HD2 -0.19 0.01 0.00 -0.04 3.22 2.99 1iq8B1 ARG 409 HD3 -0.40 -0.04 -0.01 -0.04 3.22 2.73 1iq8B1 TYR 410 H -0.55 0.10 -0.52 -0.55 8.29 6.78 1iq8B1 TYR 410 HA -1.33 0.10 0.44 -0.75 4.56 3.02 1iq8B1 TYR 410 HB2 -0.48 0.01 -0.04 -0.04 3.06 2.50 1iq8B1 TYR 410 HB3 -0.57 0.04 0.09 -0.04 2.98 2.50 1iq8B1 TYR 410 HD2 -0.85 0.01 -0.09 -0.04 7.15 6.18 1iq8B1 TYR 410 HE2 0.06 0.09 -0.01 -0.04 6.85 6.94 1iq8B1 LEU 411 H -0.31 0.57 -0.36 -0.55 8.37 7.72 1iq8B1 LEU 411 HA -0.24 0.19 0.79 -0.75 4.35 4.34 1iq8B1 LEU 411 HB2 -0.72 0.07 -0.02 -0.04 1.64 0.93 1iq8B1 LEU 411 HB3 -0.80 0.04 0.06 -0.04 1.64 0.90 1iq8B1 LEU 411 HG -0.40 -0.12 -0.20 -0.04 1.64 0.88 1iq8B1 LEU 411 HD13 -0.51 -0.01 -0.00 -0.04 0.93 0.37 1iq8B1 LEU 411 HD23 -0.46 0.06 -0.16 -0.04 0.89 0.29 1iq8B1 SER 412 H -0.13 0.22 -0.31 -0.55 8.46 7.70 1iq8B1 SER 412 HA 0.17 0.05 0.25 -0.75 4.49 4.20 1iq8B1 SER 412 HB2 0.21 -0.04 0.10 -0.04 3.95 4.18 1iq8B1 SER 412 HB3 0.07 -0.03 0.15 -0.04 3.93 4.07 1iq8B1 LEU 413 H 0.12 0.12 -0.54 -0.55 8.37 7.53 1iq8B1 LEU 413 HA 0.14 0.12 0.61 -0.75 4.35 4.46 1iq8B1 LEU 413 HB2 0.14 0.05 -0.05 -0.04 1.64 1.74 1iq8B1 LEU 413 HB3 0.08 -0.03 0.09 -0.04 1.64 1.75 1iq8B1 LEU 413 HG 0.28 0.05 -0.05 -0.04 1.64 1.87 1iq8B1 LEU 413 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.88 1iq8B1 LEU 413 HD23 0.05 -0.00 -0.17 -0.04 0.89 0.72 1iq8B1 THR 414 H 0.11 0.54 -0.29 -0.55 8.28 8.09 1iq8B1 THR 414 HA 0.13 0.30 1.09 -0.75 4.39 5.16 1iq8B1 THR 414 HB 0.01 0.00 0.09 -0.04 4.32 4.39 1iq8B1 THR 414 HG23 0.17 0.06 -0.04 -0.04 1.22 1.38 1iq8B1 TYR 415 H 0.24 0.70 0.29 -0.55 8.29 8.97 1iq8B1 TYR 415 HA 0.03 -0.14 0.43 -0.75 4.56 4.13 1iq8B1 TYR 415 HB2 0.04 0.01 0.24 -0.04 3.06 3.31 1iq8B1 TYR 415 HB3 0.05 0.06 0.20 -0.04 2.98 3.25 1iq8B1 TYR 415 HD2 0.04 0.07 -0.04 -0.04 7.15 7.18 1iq8B1 TYR 415 HE2 0.04 0.16 -0.08 -0.04 6.85 6.93 1iq8B1 PRO 416 HA -0.78 0.01 0.31 -0.51 4.44 3.47 1iq8B1 PRO 416 HB2 -0.40 -0.06 0.09 -0.04 2.28 1.87 1iq8B1 PRO 416 HB3 -1.39 0.06 0.04 -0.04 2.02 0.69 1iq8B1 PRO 416 HG2 -0.67 -0.01 -0.15 -0.04 2.03 1.16 1iq8B1 PRO 416 HG3 -0.30 0.10 -0.03 -0.04 2.03 1.75 1iq8B1 PRO 416 HD2 -1.13 0.09 0.29 -0.04 3.68 2.89 1iq8B1 PRO 416 HD3 -0.36 0.17 0.12 -0.04 3.65 3.55 1iq8B1 PHE 417 H -0.33 0.55 0.04 -0.55 8.34 8.05 1iq8B1 PHE 417 HA -0.09 -0.02 0.48 -0.75 4.62 4.23 1iq8B1 PHE 417 HB2 -0.09 0.27 0.12 -0.04 3.15 3.41 1iq8B1 PHE 417 HB3 -0.14 -0.10 -0.08 -0.04 3.06 2.69 1iq8B1 PHE 417 HD2 -0.70 0.08 -0.11 -0.04 7.28 6.51 1iq8B1 PHE 417 HE2 -1.15 0.00 -0.09 -0.04 7.38 6.11 1iq8B1 PHE 417 HZ -0.54 0.14 -0.06 -0.04 7.32 6.81 1iq8B1 ALA 418 H 0.25 0.33 -0.28 -0.55 8.40 8.15 1iq8B1 ALA 418 HA 0.43 0.13 0.32 -0.75 4.34 4.47 1iq8B1 ALA 418 HB3 0.18 -0.04 -0.16 -0.04 1.41 1.35 1iq8B1 GLN 419 H 0.18 0.07 -0.16 -0.55 8.47 8.02 1iq8B1 GLN 419 HA 0.16 0.06 0.29 -0.75 4.36 4.11 1iq8B1 GLN 419 HB2 0.15 -0.08 -0.04 -0.04 2.15 2.14 1iq8B1 GLN 419 HB3 0.11 -0.02 0.08 -0.04 2.02 2.15 1iq8B1 GLN 419 HG2 0.13 0.12 0.00 -0.04 2.40 2.61 1iq8B1 GLN 419 HG3 0.13 -0.02 -0.00 -0.04 2.39 2.46 1iq8B1 GLN 419 HE21 0.33 -0.11 0.13 -0.04 6.97 7.28 1iq8B1 GLN 419 HE22 0.16 0.25 0.13 -0.04 7.69 8.19 1iq8B1 SER 420 H 0.20 0.14 -1.02 -0.55 8.46 7.23 1iq8B1 SER 420 HA 0.18 0.01 0.44 -0.75 4.49 4.36 1iq8B1 SER 420 HB2 0.25 0.37 0.23 -0.04 3.95 4.76 1iq8B1 SER 420 HB3 0.23 0.10 0.11 -0.04 3.93 4.33 1iq8B1 GLU 421 H 0.27 0.59 0.34 -0.55 8.60 9.26 1iq8B1 GLU 421 HA 0.12 0.04 0.69 -0.75 4.29 4.39 1iq8B1 GLU 421 HB2 0.30 0.20 -0.19 -0.04 2.09 2.36 1iq8B1 GLU 421 HB3 0.49 -0.07 0.02 -0.04 1.99 2.39 1iq8B1 GLU 421 HG2 -0.07 0.06 -0.19 -0.04 2.34 2.10 1iq8B1 GLU 421 HG3 0.06 -0.06 0.03 -0.04 2.34 2.34 1iq8B1 ALA 422 H 0.02 0.34 0.04 -0.55 8.40 8.25 1iq8B1 ALA 422 HA -0.04 0.17 0.85 -0.75 4.34 4.57 1iq8B1 ALA 422 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.41 1iq8B1 GLU 423 H -0.04 0.13 0.16 -0.55 8.60 8.31 1iq8B1 GLU 423 HA -0.05 0.09 0.43 -0.75 4.29 4.00 1iq8B1 GLU 423 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 1iq8B1 GLU 423 HB3 -0.03 0.01 0.05 -0.04 1.99 1.98 1iq8B1 GLU 423 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 1iq8B1 GLU 423 HG3 -0.04 0.03 0.05 -0.04 2.34 2.34 1iq8B1 ASP 424 H -0.01 0.03 -0.18 -0.55 8.40 7.69 1iq8B1 ASP 424 HA -0.00 0.15 0.86 -0.75 4.63 4.88 1iq8B1 ASP 424 HB2 0.00 -0.04 0.05 -0.04 2.71 2.68 1iq8B1 ASP 424 HB3 0.01 0.09 0.03 -0.04 2.70 2.78 1iq8B1 ASP 425 H 0.01 0.08 0.11 -0.55 8.40 8.04 1iq8B1 ASP 425 HA 0.05 0.12 0.48 -0.75 4.63 4.52 1iq8B1 ASP 425 HB2 0.01 -0.05 0.02 -0.04 2.71 2.65 1iq8B1 ASP 425 HB3 0.03 0.06 0.07 -0.04 2.70 2.82 1iq8B1 PHE 426 H 0.13 0.29 0.16 -0.55 8.34 8.37 1iq8B1 PHE 426 HA -0.09 0.11 0.95 -0.75 4.62 4.84 1iq8B1 PHE 426 HB2 -0.29 -0.11 -0.01 -0.04 3.15 2.70 1iq8B1 PHE 426 HB3 -0.08 0.24 0.18 -0.04 3.06 3.36 1iq8B1 PHE 426 HD2 -0.05 0.13 0.07 -0.04 7.28 7.39 1iq8B1 PHE 426 HE2 0.09 0.12 -0.13 -0.04 7.38 7.42 1iq8B1 PHE 426 HZ 0.08 -0.12 -0.11 -0.04 7.32 7.13 1iq8B1 LYS 427 H -0.24 0.14 0.07 -0.55 8.42 7.84 1iq8B1 LYS 427 HA -0.25 0.06 0.61 -0.75 4.32 3.98 1iq8B1 LYS 427 HB2 -0.18 -0.02 0.14 -0.04 1.87 1.77 1iq8B1 LYS 427 HB3 -0.16 0.04 -0.04 -0.04 1.79 1.59 1iq8B1 LYS 427 HG2 -0.09 0.02 -0.04 -0.04 1.46 1.31 1iq8B1 LYS 427 HG3 -0.08 -0.01 -0.05 -0.04 1.46 1.27 1iq8B1 LYS 427 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.58 1iq8B1 LYS 427 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 1iq8B1 LYS 427 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 1iq8B1 LYS 427 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1iq8B1 ILE 428 H -0.27 0.14 0.19 -0.55 8.25 7.75 1iq8B1 ILE 428 HA -0.44 0.11 0.57 -0.75 4.18 3.67 1iq8B1 ILE 428 HB -0.08 -0.09 0.04 -0.04 1.89 1.73 1iq8B1 ILE 428 HG12 -0.00 0.12 -0.05 -0.04 1.49 1.52 1iq8B1 ILE 428 HG13 -0.16 0.07 0.06 -0.04 1.21 1.14 1iq8B1 ILE 428 HG23 0.04 0.00 -0.33 -0.04 0.93 0.60 1iq8B1 ILE 428 HD13 0.10 -0.00 -0.02 -0.04 0.88 0.92 1iq8B1 GLU 429 H -0.06 0.17 0.12 -0.55 8.60 8.28 1iq8B1 GLU 429 HA -0.04 0.07 0.74 -0.75 4.29 4.32 1iq8B1 GLU 429 HB2 -0.01 -0.01 0.19 -0.04 2.09 2.22 1iq8B1 GLU 429 HB3 0.03 0.04 -0.04 -0.04 1.99 1.98 1iq8B1 GLU 429 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.24 1iq8B1 GLU 429 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1iq8B1 LYS 430 H -0.02 0.10 0.13 -0.55 8.42 8.08 1iq8B1 LYS 430 HA -0.06 0.12 0.50 -0.75 4.32 4.13 1iq8B1 LYS 430 HB2 -0.03 -0.08 0.11 -0.04 1.87 1.83 1iq8B1 LYS 430 HB3 -0.06 0.18 0.03 -0.04 1.79 1.90 1iq8B1 LYS 430 HG2 -0.04 0.04 -0.05 -0.04 1.46 1.36 1iq8B1 LYS 430 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.37 1iq8B1 LYS 430 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1iq8B1 LYS 430 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 1iq8B1 LYS 430 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 1iq8B1 LYS 430 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 1iq8B1 PRO 431 HA -0.07 -0.01 0.43 -0.51 4.44 4.28 1iq8B1 PRO 431 HB2 -0.31 0.09 -0.01 -0.04 2.28 2.01 1iq8B1 PRO 431 HB3 -0.72 -0.11 -0.08 -0.04 2.02 1.08 1iq8B1 PRO 431 HG2 -0.64 0.02 0.13 -0.04 2.03 1.50 1iq8B1 PRO 431 HG3 -2.15 0.06 0.07 -0.04 2.03 -0.03 1iq8B1 PRO 431 HD2 -0.23 0.48 0.34 -0.04 3.68 4.23 1iq8B1 PRO 431 HD3 -0.25 0.10 0.28 -0.04 3.65 3.74 1iq8B1 THR 432 H 0.08 -0.05 0.09 -0.55 8.28 7.85 1iq8B1 THR 432 HA 0.01 0.29 0.73 -0.75 4.39 4.67 1iq8B1 THR 432 HB 0.04 -0.04 0.24 -0.04 4.32 4.51 1iq8B1 THR 432 HG23 0.06 0.06 -0.01 -0.04 1.22 1.29 1iq8B1 LYS 433 H 0.02 0.17 0.20 -0.55 8.42 8.26 1iq8B1 LYS 433 HA 0.01 0.24 0.73 -0.75 4.32 4.55 1iq8B1 LYS 433 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 1iq8B1 LYS 433 HB3 0.01 0.05 0.10 -0.04 1.79 1.92 1iq8B1 LYS 433 HG2 0.00 0.08 0.02 -0.04 1.46 1.52 1iq8B1 LYS 433 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1iq8B1 LYS 433 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1iq8B1 LYS 433 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1iq8B1 LYS 433 HE2 0.00 0.04 0.01 -0.04 2.99 3.01 1iq8B1 LYS 433 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1iq8B1 GLU 434 H 0.05 0.05 0.06 -0.55 8.60 8.22 1iq8B1 GLU 434 HA 0.04 0.24 0.74 -0.75 4.29 4.56 1iq8B1 GLU 434 HB2 0.06 -0.00 0.06 -0.04 2.09 2.17 1iq8B1 GLU 434 HB3 0.05 0.07 0.17 -0.04 1.99 2.24 1iq8B1 GLU 434 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 1iq8B1 GLU 434 HG3 0.03 0.07 -0.01 -0.04 2.34 2.39 1iq8B1 ASP 435 H 0.09 0.05 -0.49 -0.55 8.40 7.50 1iq8B1 ASP 435 HA 0.15 0.27 0.94 -0.75 4.63 5.24 1iq8B1 ASP 435 HB2 0.29 -0.27 0.05 -0.04 2.71 2.74 1iq8B1 ASP 435 HB3 0.74 0.10 0.05 -0.04 2.70 3.55 1iq8B1 ALA 436 H 0.05 0.16 -0.22 -0.55 8.40 7.84 1iq8B1 ALA 436 HA -0.05 0.11 0.33 -0.75 4.34 3.98 1iq8B1 ALA 436 HB3 0.00 0.04 0.09 -0.04 1.41 1.51 1iq8B1 ILE 437 H 0.05 0.15 -0.21 -0.55 8.25 7.69 1iq8B1 ILE 437 HA 0.06 0.06 0.39 -0.75 4.18 3.94 1iq8B1 ILE 437 HB 0.05 0.00 0.06 -0.04 1.89 1.96 1iq8B1 ILE 437 HG12 0.07 0.21 0.00 -0.04 1.49 1.74 1iq8B1 ILE 437 HG13 0.08 -0.01 -0.05 -0.04 1.21 1.19 1iq8B1 ILE 437 HG23 0.04 0.00 -0.13 -0.04 0.93 0.81 1iq8B1 ILE 437 HD13 0.10 -0.02 -0.25 -0.04 0.88 0.67 1iq8B1 LYS 438 H 0.07 -0.01 -0.48 -0.55 8.42 7.45 1iq8B1 LYS 438 HA -0.03 0.06 0.37 -0.75 4.32 3.97 1iq8B1 LYS 438 HB2 -0.04 -0.00 0.19 -0.04 1.87 1.99 1iq8B1 LYS 438 HB3 -0.14 0.08 0.13 -0.04 1.79 1.82 1iq8B1 LYS 438 HG2 -0.59 -0.02 0.04 -0.04 1.46 0.85 1iq8B1 LYS 438 HG3 -0.94 -0.01 0.03 -0.04 1.46 0.50 1iq8B1 LYS 438 HD2 -0.09 -0.01 0.06 -0.04 1.69 1.61 1iq8B1 LYS 438 HD3 -0.08 0.02 0.07 -0.04 1.68 1.65 1iq8B1 LYS 438 HE2 -0.16 0.02 0.05 -0.04 2.99 2.85 1iq8B1 LYS 438 HE3 -0.13 0.00 0.03 -0.04 2.99 2.86 1iq8B1 TYR 439 H 0.30 0.52 -0.22 -0.55 8.29 8.33 1iq8B1 TYR 439 HA -0.06 0.06 0.58 -0.75 4.56 4.39 1iq8B1 TYR 439 HB2 0.00 0.12 0.16 -0.04 3.06 3.31 1iq8B1 TYR 439 HB3 -0.00 0.03 0.02 -0.04 2.98 2.99 1iq8B1 TYR 439 HD2 0.07 0.20 0.01 -0.04 7.15 7.39 1iq8B1 TYR 439 HE2 0.15 -0.01 -0.02 -0.04 6.85 6.93 1iq8B1 VAL 440 H 0.08 0.32 -0.08 -0.55 8.24 8.00 1iq8B1 VAL 440 HA -0.06 0.02 0.35 -0.75 4.13 3.69 1iq8B1 VAL 440 HB 0.01 0.15 0.13 -0.04 2.12 2.36 1iq8B1 VAL 440 HG13 -0.26 -0.02 -0.16 -0.04 0.97 0.49 1iq8B1 VAL 440 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.91 1iq8B1 MET 441 H 0.03 0.49 -0.28 -0.55 8.47 8.16 1iq8B1 MET 441 HA 0.09 0.02 0.43 -0.75 4.52 4.31 1iq8B1 MET 441 HB2 0.23 0.10 0.09 -0.04 2.15 2.53 1iq8B1 MET 441 HB3 0.27 -0.10 0.02 -0.04 2.03 2.18 1iq8B1 MET 441 HG2 0.18 0.15 0.12 -0.04 2.63 3.05 1iq8B1 MET 441 HG3 0.11 0.12 0.11 -0.04 2.56 2.86 1iq8B1 MET 441 HE3 0.08 -0.01 -0.06 -0.04 2.10 2.07 1iq8B1 ALA 442 H -0.25 0.41 -0.21 -0.55 8.40 7.80 1iq8B1 ALA 442 HA -0.73 0.01 0.46 -0.75 4.34 3.33 1iq8B1 ALA 442 HB3 -0.79 0.05 0.05 -0.04 1.41 0.69 1iq8B1 ILE 443 H -0.13 0.58 -0.10 -0.55 8.25 8.05 1iq8B1 ILE 443 HA -0.02 0.09 0.43 -0.75 4.18 3.93 1iq8B1 ILE 443 HB -0.09 0.05 0.14 -0.04 1.89 1.95 1iq8B1 ILE 443 HG12 -0.03 -0.01 0.08 -0.04 1.49 1.49 1iq8B1 ILE 443 HG13 -0.05 0.38 0.14 -0.04 1.21 1.64 1iq8B1 ILE 443 HG23 -0.04 -0.02 -0.01 -0.04 0.93 0.82 1iq8B1 ILE 443 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 1iq8B1 ALA 444 H -0.08 0.62 -0.11 -0.55 8.40 8.29 1iq8B1 ALA 444 HA -0.22 -0.01 0.43 -0.75 4.34 3.78 1iq8B1 ALA 444 HB3 0.14 0.03 -0.07 -0.04 1.41 1.47 1iq8B1 GLU 445 H 0.06 0.51 -0.29 -0.55 8.60 8.33 1iq8B1 GLU 445 HA 0.13 0.04 0.22 -0.75 4.29 3.93 1iq8B1 GLU 445 HB2 0.16 0.09 0.10 -0.04 2.09 2.40 1iq8B1 GLU 445 HB3 0.08 0.14 0.01 -0.04 1.99 2.17 1iq8B1 GLU 445 HG2 0.17 0.03 -0.07 -0.04 2.34 2.43 1iq8B1 GLU 445 HG3 0.11 -0.00 -0.07 -0.04 2.34 2.34 1iq8B1 TYR 446 H 0.07 0.16 -0.70 -0.55 8.29 7.28 1iq8B1 TYR 446 HA -0.03 0.09 0.59 -0.75 4.56 4.46 1iq8B1 TYR 446 HB2 -0.09 -0.02 0.08 -0.04 3.06 2.98 1iq8B1 TYR 446 HB3 -0.10 0.05 0.27 -0.04 2.98 3.15 1iq8B1 TYR 446 HD2 -0.02 0.00 -0.10 -0.04 7.15 6.99 1iq8B1 TYR 446 HE2 0.05 0.05 0.02 -0.04 6.85 6.93 1iq8B1 GLN 447 H -0.14 0.77 0.22 -0.55 8.47 8.77 1iq8B1 GLN 447 HA -0.36 0.11 0.59 -0.75 4.36 3.95 1iq8B1 GLN 447 HB2 -0.33 0.05 0.16 -0.04 2.15 1.99 1iq8B1 GLN 447 HB3 -1.21 -0.10 0.17 -0.04 2.02 0.84 1iq8B1 GLN 447 HG2 -0.47 0.02 -0.01 -0.04 2.40 1.89 1iq8B1 GLN 447 HG3 -0.23 0.05 0.08 -0.04 2.39 2.25 1iq8B1 GLN 447 HE21 0.07 0.39 0.16 -0.04 6.97 7.55 1iq8B1 GLN 447 HE22 0.01 -0.06 0.09 -0.04 7.69 7.70 1iq8B1 PHE 448 H -0.27 0.48 0.14 -0.55 8.34 8.14 1iq8B1 PHE 448 HA 0.01 0.14 0.72 -0.75 4.62 4.73 1iq8B1 PHE 448 HB2 0.09 0.05 0.04 -0.04 3.15 3.30 1iq8B1 PHE 448 HB3 0.06 -0.01 0.10 -0.04 3.06 3.17 1iq8B1 PHE 448 HD2 0.12 0.06 -0.04 -0.04 7.28 7.37 1iq8B1 PHE 448 HE2 0.06 -0.05 -0.02 -0.04 7.38 7.33 1iq8B1 PHE 448 HZ 0.07 -0.03 -0.05 -0.04 7.32 7.26 1iq8B1 GLY 449 H 0.03 0.12 -0.56 -0.55 8.43 7.47 1iq8B1 GLY 449 HA2 0.03 0.10 0.32 -0.51 4.01 3.95 1iq8B1 GLY 449 HA3 0.06 0.11 0.53 -0.51 4.01 4.20 1iq8B1 GLU 450 H 0.06 0.11 0.16 -0.55 8.60 8.38 1iq8B1 GLU 450 HA 0.08 -0.07 0.40 -0.75 4.29 3.95 1iq8B1 GLU 450 HB2 0.05 0.02 0.18 -0.04 2.09 2.30 1iq8B1 GLU 450 HB3 0.05 0.04 0.12 -0.04 1.99 2.16 1iq8B1 GLU 450 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 1iq8B1 GLU 450 HG3 0.05 0.03 -0.18 -0.04 2.34 2.20 1iq8B1 GLY 451 H 0.09 0.07 0.15 -0.55 8.43 8.20 1iq8B1 GLY 451 HA2 0.07 -0.05 0.38 -0.51 4.01 3.90 1iq8B1 GLY 451 HA3 0.06 0.26 0.59 -0.51 4.01 4.40 1iq8B1 ALA 452 H 0.13 0.64 -0.44 -0.55 8.40 8.19 1iq8B1 ALA 452 HA 0.15 0.09 0.19 -0.75 4.34 4.01 1iq8B1 ALA 452 HB3 0.32 0.03 -0.22 -0.04 1.41 1.50 1iq8B1 SER 453 H 0.18 0.05 -0.50 -0.55 8.46 7.64 1iq8B1 SER 453 HA 0.34 0.07 0.34 -0.75 4.49 4.48 1iq8B1 SER 453 HB2 0.19 0.02 -0.02 -0.04 3.95 4.10 1iq8B1 SER 453 HB3 0.22 0.14 0.07 -0.04 3.93 4.32 1iq8B1 ARG 454 H 0.10 0.50 -0.26 -0.55 8.46 8.25 1iq8B1 ARG 454 HA 0.05 -0.03 0.27 -0.75 4.34 3.88 1iq8B1 ARG 454 HB2 0.04 0.26 0.05 -0.04 1.90 2.21 1iq8B1 ARG 454 HB3 0.02 -0.03 0.04 -0.04 1.80 1.78 1iq8B1 ARG 454 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 1iq8B1 ARG 454 HG3 0.05 -0.09 0.05 -0.04 1.67 1.64 1iq8B1 ARG 454 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1iq8B1 ARG 454 HD3 0.03 -0.07 0.03 -0.04 3.22 3.17 1iq8B1 ALA 455 H 0.05 0.44 -0.78 -0.55 8.40 7.56 1iq8B1 ALA 455 HA -0.19 0.08 0.52 -0.75 4.34 4.00 1iq8B1 ALA 455 HB3 -0.35 0.04 -0.06 -0.04 1.41 0.99 1iq8B1 PHE 456 H 0.15 0.84 -0.34 -0.55 8.34 8.44 1iq8B1 PHE 456 HA 0.05 0.05 0.66 -0.75 4.62 4.62 1iq8B1 PHE 456 HB2 0.08 0.03 0.10 -0.04 3.15 3.32 1iq8B1 PHE 456 HB3 0.07 -0.09 0.00 -0.04 3.06 3.00 1iq8B1 PHE 456 HD2 0.10 0.00 -0.13 -0.04 7.28 7.21 1iq8B1 PHE 456 HE2 0.14 -0.04 -0.19 -0.04 7.38 7.26 1iq8B1 PHE 456 HZ 0.09 -0.01 -0.15 -0.04 7.32 7.21 1iq8B1 ASP 457 H 0.06 0.10 -0.12 -0.55 8.40 7.89 1iq8B1 ASP 457 HA 0.09 0.24 0.91 -0.75 4.63 5.11 1iq8B1 ASP 457 HB2 0.03 -0.08 0.13 -0.04 2.71 2.75 1iq8B1 ASP 457 HB3 0.03 -0.00 -0.01 -0.04 2.70 2.68 1iq8B1 ASP 458 H 0.03 0.12 0.07 -0.55 8.40 8.08 1iq8B1 ASP 458 HA 0.03 0.15 0.51 -0.75 4.63 4.56 1iq8B1 ASP 458 HB2 0.02 -0.01 0.20 -0.04 2.71 2.88 1iq8B1 ASP 458 HB3 0.02 0.02 0.10 -0.04 2.70 2.79 1iq8B1 ALA 459 H 0.09 0.15 -1.01 -0.55 8.40 7.08 1iq8B1 ALA 459 HA 0.07 0.20 0.82 -0.75 4.34 4.67 1iq8B1 ALA 459 HB3 0.16 0.00 -0.09 -0.04 1.41 1.44 1iq8B1 LYS 460 H 0.06 0.66 0.41 -0.55 8.42 9.00 1iq8B1 LYS 460 HA 0.04 0.16 0.89 -0.75 4.32 4.66 1iq8B1 LYS 460 HB2 0.04 -0.05 0.11 -0.04 1.87 1.92 1iq8B1 LYS 460 HB3 0.03 0.01 -0.05 -0.04 1.79 1.74 1iq8B1 LYS 460 HG2 0.03 0.05 -0.02 -0.04 1.46 1.48 1iq8B1 LYS 460 HG3 0.03 0.03 -0.14 -0.04 1.46 1.35 1iq8B1 LYS 460 HD2 0.02 -0.09 -0.04 -0.04 1.69 1.55 1iq8B1 LYS 460 HD3 0.02 0.01 -0.04 -0.04 1.68 1.64 1iq8B1 LYS 460 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1iq8B1 LYS 460 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1iq8B1 VAL 461 H 0.03 0.20 0.09 -0.55 8.24 8.02 1iq8B1 VAL 461 HA 0.03 0.26 0.94 -0.75 4.13 4.60 1iq8B1 VAL 461 HB 0.02 -0.14 -0.13 -0.04 2.12 1.82 1iq8B1 VAL 461 HG13 -0.00 0.05 -0.21 -0.04 0.97 0.77 1iq8B1 VAL 461 HG23 0.04 0.04 -0.35 -0.04 0.95 0.64 1iq8B1 GLU 462 H 0.01 0.42 0.11 -0.55 8.60 8.60 1iq8B1 GLU 462 HA 0.00 0.13 0.79 -0.75 4.29 4.46 1iq8B1 GLU 462 HB2 0.00 0.08 -0.03 -0.04 2.09 2.11 1iq8B1 GLU 462 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 1iq8B1 GLU 462 HG2 0.01 0.34 0.20 -0.04 2.34 2.85 1iq8B1 GLU 462 HG3 0.01 -0.10 -0.01 -0.04 2.34 2.20 1iq8B1 LEU 463 H -0.01 0.15 0.12 -0.55 8.37 8.09 1iq8B1 LEU 463 HA -0.03 0.27 0.47 -0.75 4.35 4.31 1iq8B1 LEU 463 HB2 -0.02 0.01 0.05 -0.04 1.64 1.65 1iq8B1 LEU 463 HB3 -0.03 -0.01 -0.24 -0.04 1.64 1.31 1iq8B1 LEU 463 HG -0.03 -0.07 -0.11 -0.04 1.64 1.39 1iq8B1 LEU 463 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.78 1iq8B1 LEU 463 HD23 -0.08 0.04 -0.48 -0.04 0.89 0.32 1iq8B1 SER 464 H -0.02 0.55 0.12 -0.55 8.46 8.57 1iq8B1 SER 464 HA -0.01 0.04 0.27 -0.75 4.49 4.05 1iq8B1 SER 464 HB2 -0.01 -0.14 0.17 -0.04 3.95 3.93 1iq8B1 SER 464 HB3 -0.01 0.10 0.09 -0.04 3.93 4.07 1iq8B1 LYS 465 H -0.00 0.08 0.12 -0.55 8.42 8.06 1iq8B1 LYS 465 HA -0.00 0.06 0.38 -0.75 4.32 4.01 1iq8B1 LYS 465 HB2 -0.00 0.03 0.06 -0.04 1.87 1.91 1iq8B1 LYS 465 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.89 1iq8B1 LYS 465 HG2 -0.00 -0.05 0.10 -0.04 1.46 1.47 1iq8B1 LYS 465 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1iq8B1 LYS 465 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 1iq8B1 LYS 465 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 1iq8B1 LYS 465 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1iq8B1 LYS 465 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1iq8B1 THR 466 H -0.01 -0.11 -0.41 -0.55 8.28 7.21 1iq8B1 THR 466 HA -0.01 0.13 0.47 -0.75 4.39 4.23 1iq8B1 THR 466 HB -0.02 -0.00 0.15 -0.04 4.32 4.41 1iq8B1 THR 466 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1iq8B1 GLY 467 H -0.03 0.10 0.02 -0.55 8.43 7.97 1iq8B1 GLY 467 HA2 -0.03 0.28 0.76 -0.51 4.01 4.51 1iq8B1 GLY 467 HA3 -0.04 0.04 0.31 -0.51 4.01 3.80 1iq8B1 MET 468 H -0.03 0.01 -0.15 -0.55 8.47 7.75 1iq8B1 MET 468 HA -0.08 0.28 0.87 -0.75 4.52 4.83 1iq8B1 MET 468 HB2 -0.02 -0.14 0.08 -0.04 2.15 2.03 1iq8B1 MET 468 HB3 -0.02 0.21 0.01 -0.04 2.03 2.18 1iq8B1 MET 468 HG2 -0.02 -0.21 -0.03 -0.04 2.63 2.32 1iq8B1 MET 468 HG3 -0.01 0.06 0.00 -0.04 2.56 2.58 1iq8B1 MET 468 HE3 0.00 0.02 0.00 -0.04 2.10 2.09 1iq8B1 PRO 469 HA -0.04 0.04 0.26 -0.51 4.44 4.19 1iq8B1 PRO 469 HB2 -0.03 0.03 0.03 -0.04 2.28 2.27 1iq8B1 PRO 469 HB3 -0.04 0.01 0.02 -0.04 2.02 1.96 1iq8B1 PRO 469 HG2 -0.25 0.04 0.09 -0.04 2.03 1.87 1iq8B1 PRO 469 HG3 -0.20 0.00 0.04 -0.04 2.03 1.83 1iq8B1 PRO 469 HD2 -0.09 0.12 0.22 -0.04 3.68 3.88 1iq8B1 PRO 469 HD3 -0.18 0.26 0.35 -0.04 3.65 4.04 1iq8B1 ARG 470 H -0.01 0.31 0.11 -0.55 8.46 8.31 1iq8B1 ARG 470 HA 0.00 0.32 0.96 -0.75 4.34 4.87 1iq8B1 ARG 470 HB2 -0.00 0.15 0.16 -0.04 1.90 2.18 1iq8B1 ARG 470 HB3 0.01 -0.15 0.21 -0.04 1.80 1.83 1iq8B1 ARG 470 HG2 -0.01 0.11 -0.40 -0.04 1.67 1.33 1iq8B1 ARG 470 HG3 -0.00 -0.12 -0.02 -0.04 1.67 1.48 1iq8B1 ARG 470 HD2 0.00 -0.11 0.00 -0.04 3.22 3.08 1iq8B1 ARG 470 HD3 0.00 0.35 0.13 -0.04 3.22 3.66 1iq8B1 GLN 471 H 0.01 0.13 0.18 -0.55 8.47 8.24 1iq8B1 GLN 471 HA 0.03 0.13 0.75 -0.75 4.36 4.51 1iq8B1 GLN 471 HB2 0.02 -0.00 0.14 -0.04 2.15 2.26 1iq8B1 GLN 471 HB3 0.02 -0.05 0.15 -0.04 2.02 2.09 1iq8B1 GLN 471 HG2 0.03 -0.01 -0.22 -0.04 2.40 2.16 1iq8B1 GLN 471 HG3 0.04 0.08 0.03 -0.04 2.39 2.50 1iq8B1 GLN 471 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1iq8B1 GLN 471 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.58 1iq8B1 VAL 472 H 0.06 0.96 0.55 -0.55 8.24 9.26 1iq8B1 VAL 472 HA 0.06 0.30 1.03 -0.75 4.13 4.77 1iq8B1 VAL 472 HB 0.13 -0.20 0.16 -0.04 2.12 2.17 1iq8B1 VAL 472 HG13 0.18 0.02 -0.11 -0.04 0.97 1.02 1iq8B1 VAL 472 HG23 0.01 0.03 -0.10 -0.04 0.95 0.84 1iq8B1 LYS 473 H 0.07 0.57 0.41 -0.55 8.42 8.92 1iq8B1 LYS 473 HA 0.06 0.27 1.03 -0.75 4.32 4.93 1iq8B1 LYS 473 HB2 0.04 -0.02 -0.07 -0.04 1.87 1.77 1iq8B1 LYS 473 HB3 0.03 -0.18 -0.09 -0.04 1.79 1.51 1iq8B1 LYS 473 HG2 0.04 0.01 -0.40 -0.04 1.46 1.06 1iq8B1 LYS 473 HG3 0.04 -0.02 -0.73 -0.04 1.46 0.72 1iq8B1 LYS 473 HD2 0.02 -0.00 -0.18 -0.04 1.69 1.49 1iq8B1 LYS 473 HD3 0.02 -0.04 -0.28 -0.04 1.68 1.34 1iq8B1 LYS 473 HE2 0.02 -0.00 -0.17 -0.04 2.99 2.80 1iq8B1 LYS 473 HE3 0.02 -0.00 -0.16 -0.04 2.99 2.80 1iq8B1 VAL 474 H 0.03 0.44 0.24 -0.55 8.24 8.40 1iq8B1 VAL 474 HA 0.03 0.15 0.80 -0.75 4.13 4.36 1iq8B1 VAL 474 HB 0.02 0.01 0.07 -0.04 2.12 2.18 1iq8B1 VAL 474 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 1iq8B1 VAL 474 HG23 0.04 0.05 -0.25 -0.04 0.95 0.75 1iq8B1 ASN 475 H 0.02 0.21 0.12 -0.55 8.53 8.33 1iq8B1 ASN 475 HA 0.01 0.04 0.33 -0.75 4.76 4.39 1iq8B1 ASN 475 HB2 0.01 0.16 0.02 -0.04 2.88 3.03 1iq8B1 ASN 475 HB3 0.01 0.02 0.18 -0.04 2.79 2.95 1iq8B1 ASN 475 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 1iq8B1 ASN 475 HD22 0.01 -0.01 0.08 -0.04 7.74 7.78 1iq8B1 GLY 476 H 0.02 -0.01 -0.33 -0.55 8.43 7.56 1iq8B1 GLY 476 HA2 0.02 -0.02 0.20 -0.51 4.01 3.70 1iq8B1 GLY 476 HA3 0.01 0.15 0.50 -0.51 4.01 4.17 1iq8B1 LYS 477 H 0.02 0.17 -0.23 -0.55 8.42 7.82 1iq8B1 LYS 477 HA 0.02 0.19 0.96 -0.75 4.32 4.73 1iq8B1 LYS 477 HB2 0.01 -0.01 -0.00 -0.04 1.87 1.83 1iq8B1 LYS 477 HB3 0.01 0.09 -0.09 -0.04 1.79 1.75 1iq8B1 LYS 477 HG2 0.02 -0.09 0.24 -0.04 1.46 1.58 1iq8B1 LYS 477 HG3 0.01 -0.05 -0.16 -0.04 1.46 1.22 1iq8B1 LYS 477 HD2 0.00 0.11 -0.00 -0.04 1.69 1.76 1iq8B1 LYS 477 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.54 1iq8B1 LYS 477 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1iq8B1 LYS 477 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1iq8B1 ARG 478 H 0.02 0.19 0.11 -0.55 8.46 8.23 1iq8B1 ARG 478 HA 0.05 0.23 0.69 -0.75 4.34 4.56 1iq8B1 ARG 478 HB2 0.03 0.00 0.13 -0.04 1.90 2.02 1iq8B1 ARG 478 HB3 0.04 -0.06 0.14 -0.04 1.80 1.87 1iq8B1 ARG 478 HG2 0.04 0.05 -0.02 -0.04 1.67 1.71 1iq8B1 ARG 478 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.63 1iq8B1 ARG 478 HD2 0.07 -0.01 -0.31 -0.04 3.22 2.92 1iq8B1 ARG 478 HD3 0.05 0.01 -0.16 -0.04 3.22 3.08 1iq8B1 LEU 479 H 0.09 0.50 0.35 -0.55 8.37 8.76 1iq8B1 LEU 479 HA 0.07 -0.02 0.54 -0.75 4.35 4.19 1iq8B1 LEU 479 HB2 0.27 -0.04 0.04 -0.04 1.64 1.87 1iq8B1 LEU 479 HB3 0.25 0.04 -0.02 -0.04 1.64 1.87 1iq8B1 LEU 479 HG 0.08 -0.01 -0.12 -0.04 1.64 1.54 1iq8B1 LEU 479 HD13 0.04 0.04 -0.07 -0.04 0.93 0.89 1iq8B1 LEU 479 HD23 -0.03 -0.00 -0.20 -0.04 0.89 0.62 1iq8B1 ALA 480 H 0.15 0.33 0.27 -0.55 8.40 8.61 1iq8B1 ALA 480 HA 0.12 0.20 0.55 -0.75 4.34 4.45 1iq8B1 ALA 480 HB3 0.17 0.00 -0.15 -0.04 1.41 1.39 1iq8B1 THR 481 H 0.07 0.31 0.11 -0.55 8.28 8.22 1iq8B1 THR 481 HA 0.03 0.21 0.73 -0.75 4.39 4.61 1iq8B1 THR 481 HB 0.03 0.02 0.05 -0.04 4.32 4.38 1iq8B1 THR 481 HG23 0.02 0.01 -0.29 -0.04 1.22 0.92 1iq8B1 VAL 482 H 0.01 0.53 0.05 -0.55 8.24 8.28 1iq8B1 VAL 482 HA 0.00 0.08 0.31 -0.75 4.13 3.77 1iq8B1 VAL 482 HB -0.00 0.22 0.00 -0.04 2.12 2.30 1iq8B1 VAL 482 HG13 0.01 0.06 -0.20 -0.04 0.97 0.80 1iq8B1 VAL 482 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.77 1iq8B1 ARG 483 H 0.01 0.69 0.36 -0.55 8.46 8.97 1iq8B1 ARG 483 HA 0.01 0.08 0.45 -0.75 4.34 4.12 1iq8B1 ARG 483 HB2 0.01 -0.23 0.13 -0.04 1.90 1.78 1iq8B1 ARG 483 HB3 -0.00 -0.14 0.17 -0.04 1.80 1.79 1iq8B1 ARG 483 HG2 0.01 0.02 0.06 -0.04 1.67 1.71 1iq8B1 ARG 483 HG3 0.02 0.25 0.07 -0.04 1.67 1.97 1iq8B1 ARG 483 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1iq8B1 ARG 483 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 1iq8B1 ALA 484 H 0.00 0.11 0.22 -0.55 8.40 8.19 1iq8B1 ALA 484 HA 0.01 0.26 0.74 -0.75 4.34 4.59 1iq8B1 ALA 484 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1iq8B1 ASP 485 H 0.00 -0.02 0.05 -0.55 8.40 7.88 1iq8B1 ASP 485 HA 0.02 0.26 0.78 -0.75 4.63 4.94 1iq8B1 ASP 485 HB2 -0.02 0.11 0.11 -0.04 2.71 2.87 1iq8B1 ASP 485 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.68 1iq8B1 ASP 486 H 0.02 -0.18 -0.15 -0.55 8.40 7.54 1iq8B1 ASP 486 HA 0.09 0.25 0.76 -0.75 4.63 4.97 1iq8B1 ASP 486 HB2 0.02 0.02 0.14 -0.04 2.71 2.84 1iq8B1 ASP 486 HB3 -0.06 0.15 -0.16 -0.04 2.70 2.58 1iq8B1 GLY 487 H 0.04 -0.02 -0.07 -0.55 8.43 7.84 1iq8B1 GLY 487 HA2 0.04 0.16 0.30 -0.51 4.01 4.00 1iq8B1 GLY 487 HA3 0.08 0.29 0.46 -0.51 4.01 4.33 1iq8B1 LEU 488 H 0.03 -0.08 -0.13 -0.55 8.37 7.65 1iq8B1 LEU 488 HA 0.01 0.23 0.82 -0.75 4.35 4.65 1iq8B1 LEU 488 HB2 0.01 -0.08 -0.05 -0.04 1.64 1.48 1iq8B1 LEU 488 HB3 -0.01 0.06 0.04 -0.04 1.64 1.68 1iq8B1 LEU 488 HG 0.09 -0.01 -0.25 -0.04 1.64 1.43 1iq8B1 LEU 488 HD13 0.03 0.03 -0.07 -0.04 0.93 0.88 1iq8B1 LEU 488 HD23 0.11 0.05 -0.01 -0.04 0.89 1.00 1iq8B1 LEU 489 H -0.07 0.19 0.09 -0.55 8.37 8.03 1iq8B1 LEU 489 HA 0.02 0.15 0.56 -0.75 4.35 4.32 1iq8B1 LEU 489 HB2 0.10 0.04 0.04 -0.04 1.64 1.78 1iq8B1 LEU 489 HB3 0.12 -0.05 -0.18 -0.04 1.64 1.48 1iq8B1 LEU 489 HG -0.11 0.02 -0.11 -0.04 1.64 1.40 1iq8B1 LEU 489 HD13 -0.26 0.03 -0.08 -0.04 0.93 0.57 1iq8B1 LEU 489 HD23 -0.10 -0.01 -0.23 -0.04 0.89 0.51 1iq8B1 THR 490 H 0.06 0.52 0.22 -0.55 8.28 8.53 1iq8B1 THR 490 HA 0.09 0.15 0.75 -0.75 4.39 4.63 1iq8B1 THR 490 HB 0.05 -0.01 0.23 -0.04 4.32 4.55 1iq8B1 THR 490 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 1iq8B1 LEU 491 H 0.14 0.20 0.04 -0.55 8.37 8.21 1iq8B1 LEU 491 HA 0.14 0.02 0.50 -0.75 4.35 4.26 1iq8B1 LEU 491 HB2 0.06 -0.01 0.05 -0.04 1.64 1.70 1iq8B1 LEU 491 HB3 0.04 0.04 -0.08 -0.04 1.64 1.60 1iq8B1 LEU 491 HG 0.21 0.04 -0.04 -0.04 1.64 1.81 1iq8B1 LEU 491 HD13 -0.26 0.01 -0.13 -0.04 0.93 0.51 1iq8B1 LEU 491 HD23 0.14 -0.02 -0.14 -0.04 0.89 0.83 1iq8B1 GLY 492 H 0.10 0.65 0.40 -0.55 8.43 9.02 1iq8B1 GLY 492 HA2 0.04 0.18 0.78 -0.51 4.01 4.50 1iq8B1 GLY 492 HA3 0.05 0.13 0.27 -0.51 4.01 3.95 1iq8B1 ILE 493 H 0.02 0.24 0.12 -0.55 8.25 8.08 1iq8B1 ILE 493 HA 0.01 0.06 0.26 -0.75 4.18 3.75 1iq8B1 ILE 493 HB 0.01 0.03 0.08 -0.04 1.89 1.96 1iq8B1 ILE 493 HG12 0.00 -0.01 -0.14 -0.04 1.49 1.29 1iq8B1 ILE 493 HG13 -0.00 0.27 -0.27 -0.04 1.21 1.16 1iq8B1 ILE 493 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 1iq8B1 ILE 493 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.72 1iq8B1 GLU 494 H 0.01 0.08 -0.51 -0.55 8.60 7.64 1iq8B1 GLU 494 HA -0.01 0.11 0.55 -0.75 4.29 4.18 1iq8B1 GLU 494 HB2 0.00 -0.02 0.00 -0.04 2.09 2.03 1iq8B1 GLU 494 HB3 0.02 0.28 -0.04 -0.04 1.99 2.21 1iq8B1 GLU 494 HG2 0.00 -0.06 -0.21 -0.04 2.34 2.04 1iq8B1 GLU 494 HG3 -0.01 0.00 -0.32 -0.04 2.34 1.97 1iq8B1 GLY 495 H 0.03 0.28 0.15 -0.55 8.43 8.34 1iq8B1 GLY 495 HA2 -0.09 0.03 0.52 -0.51 4.01 3.97 1iq8B1 GLY 495 HA3 0.07 0.22 0.45 -0.51 4.01 4.24 1iq8B1 ALA 496 H -0.00 0.57 -0.20 -0.55 8.40 8.21 1iq8B1 ALA 496 HA -0.06 0.05 0.34 -0.75 4.34 3.91 1iq8B1 ALA 496 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.34 1iq8B1 LYS 497 H -0.03 0.32 -0.33 -0.55 8.42 7.83 1iq8B1 LYS 497 HA -0.03 0.02 0.37 -0.75 4.32 3.93 1iq8B1 LYS 497 HB2 -0.03 0.14 0.17 -0.04 1.87 2.11 1iq8B1 LYS 497 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 1iq8B1 LYS 497 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.34 1iq8B1 LYS 497 HG3 -0.03 0.41 0.18 -0.04 1.46 1.98 1iq8B1 LYS 497 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1iq8B1 LYS 497 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 1iq8B1 LYS 497 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1iq8B1 LYS 497 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.89 1iq8B1 ARG 498 H -0.07 0.36 -0.22 -0.55 8.46 7.98 1iq8B1 ARG 498 HA -0.05 0.03 0.43 -0.75 4.34 3.99 1iq8B1 ARG 498 HB2 -0.22 0.11 0.13 -0.04 1.90 1.88 1iq8B1 ARG 498 HB3 -0.15 -0.02 0.06 -0.04 1.80 1.64 1iq8B1 ARG 498 HG2 -0.07 -0.06 0.01 -0.04 1.67 1.52 1iq8B1 ARG 498 HG3 -0.09 0.17 0.09 -0.04 1.67 1.80 1iq8B1 ARG 498 HD2 -0.18 0.10 0.04 -0.04 3.22 3.14 1iq8B1 ARG 498 HD3 -0.11 -0.01 0.02 -0.04 3.22 3.08 1iq8B1 LEU 499 H -0.11 0.48 -0.19 -0.55 8.37 8.02 1iq8B1 LEU 499 HA -0.09 -0.00 0.42 -0.75 4.35 3.92 1iq8B1 LEU 499 HB2 -0.15 0.14 0.18 -0.04 1.64 1.78 1iq8B1 LEU 499 HB3 -0.13 0.05 -0.05 -0.04 1.64 1.47 1iq8B1 LEU 499 HG -0.28 0.03 -0.03 -0.04 1.64 1.33 1iq8B1 LEU 499 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1iq8B1 LEU 499 HD23 -0.61 -0.02 -0.10 -0.04 0.89 0.12 1iq8B1 HIS 500 H 0.07 0.62 -0.18 -0.55 8.41 8.38 1iq8B1 HIS 500 HA -0.01 0.05 0.31 -0.75 4.63 4.23 1iq8B1 HIS 500 HB2 -0.02 -0.00 0.07 -0.04 3.26 3.27 1iq8B1 HIS 500 HB3 -0.02 0.15 0.16 -0.04 3.20 3.45 1iq8B1 HIS 500 HD2 0.03 -0.04 -0.12 -0.04 6.97 6.79 1iq8B1 HIS 500 HE1 0.03 0.05 0.07 -0.04 7.75 7.85 1iq8B1 ARG 501 H 0.09 0.29 -0.25 -0.55 8.46 8.03 1iq8B1 ARG 501 HA 0.07 0.09 0.55 -0.75 4.34 4.29 1iq8B1 ARG 501 HB2 0.03 -0.07 -0.01 -0.04 1.90 1.81 1iq8B1 ARG 501 HB3 0.08 -0.07 0.06 -0.04 1.80 1.83 1iq8B1 ARG 501 HG2 0.03 0.35 0.24 -0.04 1.67 2.24 1iq8B1 ARG 501 HG3 -0.00 0.14 0.09 -0.04 1.67 1.86 1iq8B1 ARG 501 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1iq8B1 ARG 501 HD3 -0.01 -0.08 -0.07 -0.04 3.22 3.02 1iq8B1 VAL 502 H -0.01 0.45 -0.17 -0.55 8.24 7.96 1iq8B1 VAL 502 HA -0.00 -0.03 0.46 -0.75 4.13 3.81 1iq8B1 VAL 502 HB -0.03 0.04 0.09 -0.04 2.12 2.18 1iq8B1 VAL 502 HG13 0.02 -0.05 -0.23 -0.04 0.97 0.66 1iq8B1 VAL 502 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 1iq8B1 LEU 503 H -0.03 0.74 -0.07 -0.55 8.37 8.46 1iq8B1 LEU 503 HA 0.00 0.12 0.84 -0.75 4.35 4.57 1iq8B1 LEU 503 HB2 -0.04 0.08 0.02 -0.04 1.64 1.66 1iq8B1 LEU 503 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.54 1iq8B1 LEU 503 HG -0.00 -0.07 -0.06 -0.04 1.64 1.47 1iq8B1 LEU 503 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1iq8B1 LEU 503 HD23 0.05 -0.01 -0.26 -0.04 0.89 0.63 1iq8B1 PRO 504 HA 0.01 0.04 0.48 -0.51 4.44 4.46 1iq8B1 PRO 504 HB2 0.03 0.01 0.03 -0.04 2.28 2.30 1iq8B1 PRO 504 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 1iq8B1 PRO 504 HG2 0.02 -0.04 0.08 -0.04 2.03 2.05 1iq8B1 PRO 504 HG3 0.02 0.07 0.04 -0.04 2.03 2.11 1iq8B1 PRO 504 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 1iq8B1 PRO 504 HD3 0.01 0.29 0.31 -0.04 3.65 4.22 1iq8B1 TYR 505 H 0.11 0.09 0.18 -0.55 8.29 8.12 1iq8B1 TYR 505 HA -0.04 0.05 0.38 -0.75 4.56 4.20 1iq8B1 TYR 505 HB2 -0.05 0.07 0.12 -0.04 3.06 3.17 1iq8B1 TYR 505 HB3 -0.01 -0.04 0.09 -0.04 2.98 2.98 1iq8B1 TYR 505 HD2 0.01 0.01 -0.18 -0.04 7.15 6.96 1iq8B1 TYR 505 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.71 1iq8B1 PRO 506 HA -0.95 0.05 0.29 -0.51 4.44 3.33 1iq8B1 PRO 506 HB2 -0.23 -0.04 0.08 -0.04 2.28 2.05 1iq8B1 PRO 506 HB3 -0.94 0.03 0.02 -0.04 2.02 1.09 1iq8B1 PRO 506 HG2 -0.07 -0.03 -0.04 -0.04 2.03 1.86 1iq8B1 PRO 506 HG3 0.06 0.03 0.04 -0.04 2.03 2.11 1iq8B1 PRO 506 HD2 -0.02 0.11 0.32 -0.04 3.68 4.04 1iq8B1 PRO 506 HD3 0.03 0.09 0.08 -0.04 3.65 3.80 1iq8B1 ARG 507 H -0.09 0.57 0.04 -0.55 8.46 8.43 1iq8B1 ARG 507 HA -0.06 -0.12 0.39 -0.75 4.34 3.80 1iq8B1 ARG 507 HB2 -0.04 0.22 0.02 -0.04 1.90 2.06 1iq8B1 ARG 507 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.73 1iq8B1 ARG 507 HG2 -0.02 -0.13 0.04 -0.04 1.67 1.52 1iq8B1 ARG 507 HG3 -0.01 0.10 0.03 -0.04 1.67 1.75 1iq8B1 ARG 507 HD2 0.02 0.09 0.00 -0.04 3.22 3.29 1iq8B1 ARG 507 HD3 0.02 -0.06 0.02 -0.04 3.22 3.15 1iq8B1 MET 508 H -0.05 0.06 0.22 -0.55 8.47 8.15 1iq8B1 MET 508 HA -0.02 0.01 0.38 -0.75 4.52 4.13 1iq8B1 MET 508 HB2 -0.04 0.31 0.16 -0.04 2.15 2.54 1iq8B1 MET 508 HB3 -0.02 -0.15 0.21 -0.04 2.03 2.03 1iq8B1 MET 508 HG2 0.06 0.02 0.02 -0.04 2.63 2.69 1iq8B1 MET 508 HG3 0.01 0.01 -0.34 -0.04 2.56 2.20 1iq8B1 MET 508 HE3 -0.15 0.02 -0.12 -0.04 2.10 1.81 1iq8B1 ARG 509 H -0.10 0.56 -0.32 -0.55 8.46 8.05 1iq8B1 ARG 509 HA 0.01 0.33 0.76 -0.75 4.34 4.67 1iq8B1 ARG 509 HB2 -0.17 0.04 0.01 -0.04 1.90 1.74 1iq8B1 ARG 509 HB3 0.05 -0.06 -0.20 -0.04 1.80 1.55 1iq8B1 ARG 509 HG2 0.16 -0.09 -0.13 -0.04 1.67 1.58 1iq8B1 ARG 509 HG3 0.08 0.08 -0.13 -0.04 1.67 1.66 1iq8B1 ARG 509 HD2 -0.07 0.19 -0.30 -0.04 3.22 3.00 1iq8B1 ARG 509 HD3 -0.16 -0.21 -0.40 -0.04 3.22 2.41 1iq8B1 VAL 510 H 0.04 0.52 0.20 -0.55 8.24 8.45 1iq8B1 VAL 510 HA -0.03 0.17 0.89 -0.75 4.13 4.40 1iq8B1 VAL 510 HB 0.02 0.03 -0.10 -0.04 2.12 2.03 1iq8B1 VAL 510 HG13 -0.03 0.01 -0.26 -0.04 0.97 0.66 1iq8B1 VAL 510 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.79 1iq8B1 VAL 511 H 0.09 0.88 0.25 -0.55 8.24 8.92 1iq8B1 VAL 511 HA 0.14 0.39 0.91 -0.75 4.13 4.81 1iq8B1 VAL 511 HB 0.26 -0.09 0.14 -0.04 2.12 2.39 1iq8B1 VAL 511 HG13 0.16 -0.00 -0.28 -0.04 0.97 0.81 1iq8B1 VAL 511 HG23 0.34 0.01 -0.22 -0.04 0.95 1.03 1iq8B1 VAL 512 H 0.10 0.43 0.33 -0.55 8.24 8.55 1iq8B1 VAL 512 HA 0.12 0.30 1.12 -0.75 4.13 4.92 1iq8B1 VAL 512 HB 0.11 -0.12 0.05 -0.04 2.12 2.11 1iq8B1 VAL 512 HG13 0.09 0.02 -0.22 -0.04 0.97 0.83 1iq8B1 VAL 512 HG23 0.07 0.07 -0.19 -0.04 0.95 0.86 1iq8B1 ASN 513 H 0.16 0.36 0.29 -0.55 8.53 8.79 1iq8B1 ASN 513 HA 0.10 0.15 0.50 -0.75 4.76 4.75 1iq8B1 ASN 513 HB2 0.23 0.06 0.21 -0.04 2.88 3.33 1iq8B1 ASN 513 HB3 0.12 -0.47 0.18 -0.04 2.79 2.58 1iq8B1 ASN 513 HD21 0.08 0.13 0.03 -0.04 7.03 7.23 1iq8B1 ASN 513 HD22 0.09 -0.07 0.11 -0.04 7.74 7.83 1iq8B1 LYS 514 H 0.06 0.00 0.27 -0.55 8.42 8.20 1iq8B1 LYS 514 HA 0.04 0.14 0.64 -0.75 4.32 4.39 1iq8B1 LYS 514 HB2 0.04 0.02 0.15 -0.04 1.87 2.04 1iq8B1 LYS 514 HB3 0.03 0.04 0.11 -0.04 1.79 1.93 1iq8B1 LYS 514 HG2 0.03 0.03 0.07 -0.04 1.46 1.55 1iq8B1 LYS 514 HG3 0.04 -0.01 0.07 -0.04 1.46 1.52 1iq8B1 LYS 514 HD2 0.03 0.03 0.09 -0.04 1.69 1.80 1iq8B1 LYS 514 HD3 0.03 0.04 0.05 -0.04 1.68 1.76 1iq8B1 LYS 514 HE2 0.05 0.08 0.06 -0.04 2.99 3.14 1iq8B1 LYS 514 HE3 0.06 0.00 0.30 -0.04 2.99 3.30 1iq8B1 GLU 515 H 0.06 0.04 0.05 -0.55 8.60 8.20 1iq8B1 GLU 515 HA 0.03 0.15 0.50 -0.75 4.29 4.21 1iq8B1 GLU 515 HB2 0.06 0.00 0.12 -0.04 2.09 2.23 1iq8B1 GLU 515 HB3 0.10 0.03 0.04 -0.04 1.99 2.12 1iq8B1 GLU 515 HG2 -0.11 0.01 0.08 -0.04 2.34 2.28 1iq8B1 GLU 515 HG3 0.02 0.00 0.08 -0.04 2.34 2.41 1iq8B1 ALA 516 H -0.02 0.01 -0.61 -0.55 8.40 7.24 1iq8B1 ALA 516 HA -0.34 0.20 0.83 -0.75 4.34 4.27 1iq8B1 ALA 516 HB3 -0.26 0.02 0.01 -0.04 1.41 1.14 1iq8B1 GLU 517 H 0.03 0.11 -0.32 -0.55 8.60 7.87 1iq8B1 GLU 517 HA 0.04 0.02 0.30 -0.75 4.29 3.91 1iq8B1 GLU 517 HB2 0.04 0.09 0.27 -0.04 2.09 2.45 1iq8B1 GLU 517 HB3 0.03 0.08 0.08 -0.04 1.99 2.15 1iq8B1 GLU 517 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 1iq8B1 GLU 517 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 1iq8B1 PRO 518 HA -0.01 0.07 0.43 -0.51 4.44 4.42 1iq8B1 PRO 518 HB2 0.02 0.02 0.01 -0.04 2.28 2.28 1iq8B1 PRO 518 HB3 -0.06 0.03 0.03 -0.04 2.02 1.98 1iq8B1 PRO 518 HG2 0.06 0.07 0.02 -0.04 2.03 2.14 1iq8B1 PRO 518 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 1iq8B1 PRO 518 HD2 0.13 0.09 -0.44 -0.04 3.68 3.42 1iq8B1 PRO 518 HD3 0.05 0.25 0.06 -0.04 3.65 3.96 1iq8B1 PHE 519 H 0.43 0.19 -0.23 -0.55 8.34 8.18 1iq8B1 PHE 519 HA -0.04 0.01 0.35 -0.75 4.62 4.19 1iq8B1 PHE 519 HB2 -0.13 0.12 0.08 -0.04 3.15 3.18 1iq8B1 PHE 519 HB3 -0.07 0.01 -0.02 -0.04 3.06 2.94 1iq8B1 PHE 519 HD2 -0.10 -0.02 0.02 -0.04 7.28 7.14 1iq8B1 PHE 519 HE2 -0.09 0.00 0.02 -0.04 7.38 7.28 1iq8B1 PHE 519 HZ -0.07 -0.01 0.01 -0.04 7.32 7.20 1iq8B1 ALA 520 H 0.11 0.46 -0.37 -0.55 8.40 8.06 1iq8B1 ALA 520 HA 0.07 0.16 0.36 -0.75 4.34 4.18 1iq8B1 ALA 520 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 1iq8B1 ARG 521 H 0.02 0.49 -0.02 -0.55 8.46 8.40 1iq8B1 ARG 521 HA 0.00 0.12 0.53 -0.75 4.34 4.24 1iq8B1 ARG 521 HB2 -0.01 0.17 0.22 -0.04 1.90 2.24 1iq8B1 ARG 521 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.70 1iq8B1 ARG 521 HG2 -0.00 0.00 0.15 -0.04 1.67 1.78 1iq8B1 ARG 521 HG3 0.01 0.12 0.09 -0.04 1.67 1.84 1iq8B1 ARG 521 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1iq8B1 ARG 521 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1iq8B1 LYS 522 H -0.02 0.35 -0.28 -0.55 8.42 7.90 1iq8B1 LYS 522 HA -0.03 0.20 0.50 -0.75 4.32 4.24 1iq8B1 LYS 522 HB2 -0.07 0.06 0.10 -0.04 1.87 1.93 1iq8B1 LYS 522 HB3 -0.05 -0.04 0.00 -0.04 1.79 1.67 1iq8B1 LYS 522 HG2 -0.11 -0.06 0.01 -0.04 1.46 1.26 1iq8B1 LYS 522 HG3 -0.07 0.05 0.02 -0.04 1.46 1.42 1iq8B1 LYS 522 HD2 -0.14 -0.08 -0.05 -0.04 1.69 1.37 1iq8B1 LYS 522 HD3 -0.10 0.14 0.02 -0.04 1.68 1.70 1iq8B1 LYS 522 HE2 -0.40 -0.15 -0.46 -0.04 2.99 1.94 1iq8B1 LYS 522 HE3 -0.22 0.05 0.01 -0.04 2.99 2.80 1iq8B1 GLY 523 H 0.02 0.37 -0.25 -0.55 8.43 8.02 1iq8B1 GLY 523 HA2 0.03 0.02 0.17 -0.51 4.01 3.71 1iq8B1 GLY 523 HA3 0.02 0.08 0.85 -0.51 4.01 4.45 1iq8B1 LYS 524 H 0.06 0.45 0.17 -0.55 8.42 8.54 1iq8B1 LYS 524 HA 0.09 0.06 0.60 -0.75 4.32 4.31 1iq8B1 LYS 524 HB2 0.19 0.02 0.01 -0.04 1.87 2.05 1iq8B1 LYS 524 HB3 0.18 -0.01 0.03 -0.04 1.79 1.95 1iq8B1 LYS 524 HG2 0.04 0.01 -0.03 -0.04 1.46 1.43 1iq8B1 LYS 524 HG3 0.13 -0.06 0.02 -0.04 1.46 1.51 1iq8B1 LYS 524 HD2 0.10 -0.03 0.01 -0.04 1.69 1.73 1iq8B1 LYS 524 HD3 0.06 0.07 -0.10 -0.04 1.68 1.67 1iq8B1 LYS 524 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.90 1iq8B1 LYS 524 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 1iq8B1 ASP 525 H 0.13 0.08 0.15 -0.55 8.40 8.21 1iq8B1 ASP 525 HA 0.06 -0.09 0.40 -0.75 4.63 4.26 1iq8B1 ASP 525 HB2 0.18 -0.05 0.07 -0.04 2.71 2.87 1iq8B1 ASP 525 HB3 -0.04 0.14 0.09 -0.04 2.70 2.85 1iq8B1 VAL 526 H 0.04 0.31 0.22 -0.55 8.24 8.26 1iq8B1 VAL 526 HA 0.19 0.16 0.74 -0.75 4.13 4.46 1iq8B1 VAL 526 HB 0.04 -0.12 0.08 -0.04 2.12 2.08 1iq8B1 VAL 526 HG13 0.12 0.02 -0.26 -0.04 0.97 0.81 1iq8B1 VAL 526 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 1iq8B1 PHE 527 H 0.51 0.19 0.12 -0.55 8.34 8.61 1iq8B1 PHE 527 HA 0.07 0.07 0.82 -0.75 4.62 4.82 1iq8B1 PHE 527 HB2 0.38 -0.02 0.05 -0.04 3.15 3.52 1iq8B1 PHE 527 HB3 0.10 0.05 -0.08 -0.04 3.06 3.09 1iq8B1 PHE 527 HD2 0.06 0.04 -0.20 -0.04 7.28 7.14 1iq8B1 PHE 527 HE2 0.04 0.00 -0.11 -0.04 7.38 7.27 1iq8B1 PHE 527 HZ 0.03 0.00 -0.07 -0.04 7.32 7.25 1iq8B1 ALA 528 H 0.04 0.60 0.10 -0.55 8.40 8.59 1iq8B1 ALA 528 HA 0.06 -0.00 0.30 -0.75 4.34 3.94 1iq8B1 ALA 528 HB3 0.07 0.07 -0.18 -0.04 1.41 1.33 1iq8B1 LYS 529 H -0.03 0.02 -0.32 -0.55 8.42 7.53 1iq8B1 LYS 529 HA -0.13 0.33 0.40 -0.75 4.32 4.16 1iq8B1 LYS 529 HB2 -0.35 0.00 0.18 -0.04 1.87 1.67 1iq8B1 LYS 529 HB3 -0.26 0.14 0.11 -0.04 1.79 1.74 1iq8B1 LYS 529 HG2 -0.50 -0.11 -0.12 -0.04 1.46 0.69 1iq8B1 LYS 529 HG3 -1.45 -0.05 -0.31 -0.04 1.46 -0.39 1iq8B1 LYS 529 HD2 -0.41 0.01 0.03 -0.04 1.69 1.27 1iq8B1 LYS 529 HD3 -0.31 0.12 0.04 -0.04 1.68 1.50 1iq8B1 LYS 529 HE2 -0.25 -0.05 -0.04 -0.04 2.99 2.61 1iq8B1 LYS 529 HE3 -0.67 -0.05 -0.06 -0.04 2.99 2.17 1iq8B1 PHE 530 H 0.10 0.44 -0.59 -0.55 8.34 7.73 1iq8B1 PHE 530 HA 0.01 0.15 0.91 -0.75 4.62 4.93 1iq8B1 PHE 530 HB2 0.04 0.13 0.03 -0.04 3.15 3.31 1iq8B1 PHE 530 HB3 0.01 -0.30 0.14 -0.04 3.06 2.87 1iq8B1 PHE 530 HD2 0.01 -0.06 -0.02 -0.04 7.28 7.16 1iq8B1 PHE 530 HE2 -0.17 -0.01 -0.07 -0.04 7.38 7.09 1iq8B1 PHE 530 HZ -0.20 0.01 -0.05 -0.04 7.32 7.04 1iq8B1 VAL 531 H 0.10 0.66 0.02 -0.55 8.24 8.47 1iq8B1 VAL 531 HA 0.11 0.02 0.68 -0.75 4.13 4.18 1iq8B1 VAL 531 HB 0.06 0.41 0.10 -0.04 2.12 2.66 1iq8B1 VAL 531 HG13 0.03 -0.04 -0.33 -0.04 0.97 0.59 1iq8B1 VAL 531 HG23 0.08 -0.05 -0.22 -0.04 0.95 0.73 1iq8B1 ILE 532 H 0.12 0.54 0.34 -0.55 8.25 8.71 1iq8B1 ILE 532 HA 0.09 0.26 0.80 -0.75 4.18 4.59 1iq8B1 ILE 532 HB 0.11 -0.04 0.02 -0.04 1.89 1.93 1iq8B1 ILE 532 HG12 0.13 0.20 -0.10 -0.04 1.49 1.69 1iq8B1 ILE 532 HG13 0.17 -0.02 -0.15 -0.04 1.21 1.17 1iq8B1 ILE 532 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.81 1iq8B1 ILE 532 HD13 0.09 -0.05 -0.12 -0.04 0.88 0.76 1iq8B1 PHE 533 H 0.17 0.35 0.21 -0.55 8.34 8.51 1iq8B1 PHE 533 HA 0.04 0.19 0.53 -0.75 4.62 4.63 1iq8B1 PHE 533 HB2 0.06 0.10 -0.17 -0.04 3.15 3.11 1iq8B1 PHE 533 HB3 0.09 -0.10 -0.08 -0.04 3.06 2.93 1iq8B1 PHE 533 HD2 0.05 0.02 -0.08 -0.04 7.28 7.22 1iq8B1 PHE 533 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.18 1iq8B1 PHE 533 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 1iq8B1 ALA 534 H -1.34 0.33 0.10 -0.55 8.40 6.94 1iq8B1 ALA 534 HA -0.31 0.17 0.68 -0.75 4.34 4.13 1iq8B1 ALA 534 HB3 -0.18 0.06 -0.06 -0.04 1.41 1.19 1iq8B1 ASP 535 H -0.25 0.62 0.24 -0.55 8.40 8.46 1iq8B1 ASP 535 HA -0.20 0.07 0.46 -0.75 4.63 4.21 1iq8B1 ASP 535 HB2 -0.14 0.45 0.21 -0.04 2.71 3.19 1iq8B1 ASP 535 HB3 -0.12 -0.01 0.19 -0.04 2.70 2.72 1iq8B1 PRO 536 HA -0.11 0.02 0.48 -0.51 4.44 4.32 1iq8B1 PRO 536 HB2 -0.03 0.04 0.00 -0.04 2.28 2.24 1iq8B1 PRO 536 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 1iq8B1 PRO 536 HG2 0.04 0.02 0.10 -0.04 2.03 2.14 1iq8B1 PRO 536 HG3 0.01 0.09 0.13 -0.04 2.03 2.22 1iq8B1 PRO 536 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 1iq8B1 PRO 536 HD3 -0.05 0.14 0.27 -0.04 3.65 3.97 1iq8B1 GLY 537 H -0.06 0.03 -0.24 -0.55 8.43 7.60 1iq8B1 GLY 537 HA2 -0.06 0.11 0.38 -0.51 4.01 3.93 1iq8B1 GLY 537 HA3 -0.04 -0.02 0.25 -0.51 4.01 3.68 1iq8B1 ILE 538 H -0.08 0.25 -0.49 -0.55 8.25 7.39 1iq8B1 ILE 538 HA -0.04 0.05 0.46 -0.75 4.18 3.89 1iq8B1 ILE 538 HB -0.09 0.05 0.11 -0.04 1.89 1.93 1iq8B1 ILE 538 HG12 -0.03 0.06 -0.02 -0.04 1.49 1.46 1iq8B1 ILE 538 HG13 -0.06 -0.15 0.00 -0.04 1.21 0.96 1iq8B1 ILE 538 HG23 -0.06 -0.02 -0.24 -0.04 0.93 0.58 1iq8B1 ILE 538 HD13 -0.07 -0.01 -0.19 -0.04 0.88 0.57 1iq8B1 ARG 539 H -0.04 0.12 0.21 -0.55 8.46 8.19 1iq8B1 ARG 539 HA -0.09 0.24 0.82 -0.75 4.34 4.55 1iq8B1 ARG 539 HB2 -0.05 -0.12 0.02 -0.04 1.90 1.71 1iq8B1 ARG 539 HB3 -0.06 0.20 -0.03 -0.04 1.80 1.87 1iq8B1 ARG 539 HG2 -0.07 0.07 -0.21 -0.04 1.67 1.42 1iq8B1 ARG 539 HG3 -0.06 -0.04 -0.04 -0.04 1.67 1.49 1iq8B1 ARG 539 HD2 -0.11 0.16 -0.07 -0.04 3.22 3.16 1iq8B1 ARG 539 HD3 -0.13 0.08 0.01 -0.04 3.22 3.15 1iq8B1 PRO 540 HA -0.29 0.00 -0.06 -0.51 4.44 3.58 1iq8B1 PRO 540 HB2 -0.50 -0.08 -0.01 -0.04 2.28 1.65 1iq8B1 PRO 540 HB3 -0.67 0.17 -0.13 -0.04 2.02 1.35 1iq8B1 PRO 540 HG2 -0.13 0.24 -0.05 -0.04 2.03 2.05 1iq8B1 PRO 540 HG3 -0.16 -0.15 -0.18 -0.04 2.03 1.51 1iq8B1 PRO 540 HD2 -0.10 0.22 -0.28 -0.04 3.68 3.47 1iq8B1 PRO 540 HD3 -0.09 0.19 0.04 -0.04 3.65 3.75 1iq8B1 TYR 541 H -0.19 0.47 0.04 -0.55 8.29 8.06 1iq8B1 TYR 541 HA -0.03 0.15 0.41 -0.75 4.56 4.34 1iq8B1 TYR 541 HB2 -0.05 0.07 0.22 -0.04 3.06 3.26 1iq8B1 TYR 541 HB3 -0.05 -0.09 0.18 -0.04 2.98 2.99 1iq8B1 TYR 541 HD2 -0.05 0.06 0.05 -0.04 7.15 7.16 1iq8B1 TYR 541 HE2 -0.06 0.01 0.05 -0.04 6.85 6.80 1iq8B1 ASP 542 H 0.01 0.36 -0.12 -0.55 8.40 8.10 1iq8B1 ASP 542 HA 0.06 0.08 0.54 -0.75 4.63 4.57 1iq8B1 ASP 542 HB2 0.01 0.08 0.14 -0.04 2.71 2.89 1iq8B1 ASP 542 HB3 0.06 0.12 0.01 -0.04 2.70 2.86 1iq8B1 GLU 543 H 0.19 0.15 0.22 -0.55 8.60 8.62 1iq8B1 GLU 543 HA 0.10 0.19 0.85 -0.75 4.29 4.67 1iq8B1 GLU 543 HB2 0.48 -0.00 0.18 -0.04 2.09 2.71 1iq8B1 GLU 543 HB3 0.14 -0.05 0.10 -0.04 1.99 2.14 1iq8B1 GLU 543 HG2 0.20 0.02 0.13 -0.04 2.34 2.66 1iq8B1 GLU 543 HG3 0.36 0.04 0.14 -0.04 2.34 2.83 1iq8B1 VAL 544 H 0.04 0.68 0.35 -0.55 8.24 8.77 1iq8B1 VAL 544 HA 0.02 0.27 1.01 -0.75 4.13 4.68 1iq8B1 VAL 544 HB 0.02 -0.12 -0.22 -0.04 2.12 1.75 1iq8B1 VAL 544 HG13 0.00 0.07 -0.31 -0.04 0.97 0.69 1iq8B1 VAL 544 HG23 0.00 0.01 -0.34 -0.04 0.95 0.58 1iq8B1 LEU 545 H 0.01 0.96 0.25 -0.55 8.37 9.04 1iq8B1 LEU 545 HA 0.03 0.13 0.96 -0.75 4.35 4.72 1iq8B1 LEU 545 HB2 0.05 0.02 -0.04 -0.04 1.64 1.62 1iq8B1 LEU 545 HB3 0.12 -0.01 -0.05 -0.04 1.64 1.66 1iq8B1 LEU 545 HG -0.03 -0.01 -0.12 -0.04 1.64 1.43 1iq8B1 LEU 545 HD13 0.01 0.03 -0.13 -0.04 0.93 0.79 1iq8B1 LEU 545 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.75 1iq8B1 VAL 546 H 0.04 0.38 0.10 -0.55 8.24 8.21 1iq8B1 VAL 546 HA 0.06 0.15 0.55 -0.75 4.13 4.13 1iq8B1 VAL 546 HB 0.04 -0.12 -0.02 -0.04 2.12 1.98 1iq8B1 VAL 546 HG13 0.06 0.01 -0.15 -0.04 0.97 0.85 1iq8B1 VAL 546 HG23 0.04 0.02 -0.27 -0.04 0.95 0.70 1iq8B1 VAL 547 H 0.09 0.71 0.44 -0.55 8.24 8.93 1iq8B1 VAL 547 HA 0.08 0.20 0.87 -0.75 4.13 4.53 1iq8B1 VAL 547 HB 0.17 0.08 -0.43 -0.04 2.12 1.90 1iq8B1 VAL 547 HG13 0.21 0.05 -0.26 -0.04 0.97 0.93 1iq8B1 VAL 547 HG23 0.22 -0.05 -0.50 -0.04 0.95 0.58 1iq8B1 ASN 548 H 0.08 0.24 0.20 -0.55 8.53 8.50 1iq8B1 ASN 548 HA 0.08 0.27 0.87 -0.75 4.76 5.23 1iq8B1 ASN 548 HB2 0.05 -0.06 0.20 -0.04 2.88 3.03 1iq8B1 ASN 548 HB3 0.05 0.09 0.09 -0.04 2.79 2.98 1iq8B1 ASN 548 HD21 0.02 0.04 -0.01 -0.04 7.03 7.03 1iq8B1 ASN 548 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1iq8B1 GLU 549 H 0.06 0.20 0.15 -0.55 8.60 8.46 1iq8B1 GLU 549 HA 0.07 0.15 0.34 -0.75 4.29 4.09 1iq8B1 GLU 549 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 1iq8B1 GLU 549 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 1iq8B1 GLU 549 HG2 0.06 0.05 0.02 -0.04 2.34 2.43 1iq8B1 GLU 549 HG3 0.06 0.04 0.06 -0.04 2.34 2.46 1iq8B1 ASN 550 H 0.02 -0.01 -0.38 -0.55 8.53 7.61 1iq8B1 ASN 550 HA -0.04 0.23 0.70 -0.75 4.76 4.89 1iq8B1 ASN 550 HB2 0.01 -0.08 0.01 -0.04 2.88 2.78 1iq8B1 ASN 550 HB3 -0.00 0.06 0.08 -0.04 2.79 2.88 1iq8B1 ASN 550 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 1iq8B1 ASN 550 HD22 0.00 -0.05 -0.02 -0.04 7.74 7.63 1iq8B1 ASP 551 H 0.05 0.47 -0.40 -0.55 8.40 7.98 1iq8B1 ASP 551 HA 0.20 0.08 0.19 -0.75 4.63 4.34 1iq8B1 ASP 551 HB2 -0.10 -0.02 -0.21 -0.04 2.71 2.35 1iq8B1 ASP 551 HB3 0.06 0.15 0.19 -0.04 2.70 3.06 1iq8B1 GLU 552 H 0.07 -0.09 -0.16 -0.55 8.60 7.87 1iq8B1 GLU 552 HA -0.02 0.19 0.73 -0.75 4.29 4.44 1iq8B1 GLU 552 HB2 0.02 -0.18 0.04 -0.04 2.09 1.93 1iq8B1 GLU 552 HB3 -0.01 0.11 -0.07 -0.04 1.99 1.97 1iq8B1 GLU 552 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.31 1iq8B1 GLU 552 HG3 0.01 0.11 -0.22 -0.04 2.34 2.21 1iq8B1 LEU 553 H -0.30 0.17 0.09 -0.55 8.37 7.79 1iq8B1 LEU 553 HA -0.02 0.14 0.43 -0.75 4.35 4.16 1iq8B1 LEU 553 HB2 -0.51 0.06 0.08 -0.04 1.64 1.23 1iq8B1 LEU 553 HB3 -0.19 -0.04 0.10 -0.04 1.64 1.47 1iq8B1 LEU 553 HG -0.05 -0.06 -0.25 -0.04 1.64 1.24 1iq8B1 LEU 553 HD13 0.05 0.08 0.01 -0.04 0.93 1.03 1iq8B1 LEU 553 HD23 -0.07 0.00 -0.16 -0.04 0.89 0.62 1iq8B1 LEU 554 H 0.02 0.84 0.46 -0.55 8.37 9.15 1iq8B1 LEU 554 HA -0.00 0.12 0.87 -0.75 4.35 4.59 1iq8B1 LEU 554 HB2 0.04 0.03 -0.17 -0.04 1.64 1.49 1iq8B1 LEU 554 HB3 0.03 -0.07 -0.06 -0.04 1.64 1.50 1iq8B1 LEU 554 HG 0.04 0.12 -0.06 -0.04 1.64 1.70 1iq8B1 LEU 554 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 1iq8B1 LEU 554 HD23 0.02 0.01 -0.09 -0.04 0.89 0.78 1iq8B1 ALA 555 H 0.02 0.40 0.29 -0.55 8.40 8.56 1iq8B1 ALA 555 HA 0.01 0.05 0.39 -0.75 4.34 4.03 1iq8B1 ALA 555 HB3 0.02 0.10 0.04 -0.04 1.41 1.53 1iq8B1 THR 556 H 0.02 0.62 0.39 -0.55 8.28 8.77 1iq8B1 THR 556 HA 0.02 0.29 1.05 -0.75 4.39 5.00 1iq8B1 THR 556 HB 0.02 -0.05 -0.03 -0.04 4.32 4.22 1iq8B1 THR 556 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 1iq8B1 GLY 557 H 0.03 0.54 0.37 -0.55 8.43 8.82 1iq8B1 GLY 557 HA2 0.03 0.01 0.56 -0.51 4.01 4.10 1iq8B1 GLY 557 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 1iq8B1 GLN 558 H 0.03 0.55 0.25 -0.55 8.47 8.75 1iq8B1 GLN 558 HA 0.05 0.38 1.10 -0.75 4.36 5.14 1iq8B1 GLN 558 HB2 0.05 -0.05 -0.01 -0.04 2.15 2.10 1iq8B1 GLN 558 HB3 0.04 -0.05 0.15 -0.04 2.02 2.11 1iq8B1 GLN 558 HG2 0.14 0.10 -0.22 -0.04 2.40 2.37 1iq8B1 GLN 558 HG3 0.10 0.19 -0.18 -0.04 2.39 2.47 1iq8B1 GLN 558 HE21 -0.03 -0.12 0.01 -0.04 6.97 6.79 1iq8B1 GLN 558 HE22 0.08 0.53 0.09 -0.04 7.69 8.36 1iq8B1 ALA 559 H 0.03 0.60 0.18 -0.55 8.40 8.66 1iq8B1 ALA 559 HA -0.02 0.16 0.71 -0.75 4.34 4.43 1iq8B1 ALA 559 HB3 -0.04 0.04 0.05 -0.04 1.41 1.41 1iq8B1 LEU 560 H -0.09 0.56 0.31 -0.55 8.37 8.61 1iq8B1 LEU 560 HA -0.09 0.12 0.82 -0.75 4.35 4.45 1iq8B1 LEU 560 HB2 -0.14 0.15 -0.04 -0.04 1.64 1.57 1iq8B1 LEU 560 HB3 -0.09 0.01 0.04 -0.04 1.64 1.56 1iq8B1 LEU 560 HG -0.06 -0.06 -0.39 -0.04 1.64 1.09 1iq8B1 LEU 560 HD13 -0.11 0.02 -0.17 -0.04 0.93 0.63 1iq8B1 LEU 560 HD23 0.07 0.01 -0.19 -0.04 0.89 0.74 1iq8B1 LEU 561 H -0.14 0.08 0.16 -0.55 8.37 7.92 1iq8B1 LEU 561 HA -0.19 0.23 0.82 -0.75 4.35 4.45 1iq8B1 LEU 561 HB2 -0.12 -0.00 -0.08 -0.04 1.64 1.40 1iq8B1 LEU 561 HB3 -0.14 -0.04 0.03 -0.04 1.64 1.45 1iq8B1 LEU 561 HG -0.23 -0.08 -0.24 -0.04 1.64 1.05 1iq8B1 LEU 561 HD13 -0.22 0.00 -0.16 -0.04 0.93 0.52 1iq8B1 LEU 561 HD23 -0.52 0.03 -0.08 -0.04 0.89 0.28 1iq8B1 SER 562 H -0.03 0.13 0.10 -0.55 8.46 8.12 1iq8B1 SER 562 HA -0.08 0.16 0.27 -0.75 4.49 4.09 1iq8B1 SER 562 HB2 -0.08 0.28 0.26 -0.04 3.95 4.36 1iq8B1 SER 562 HB3 -0.01 0.13 0.20 -0.04 3.93 4.22 1iq8B1 GLY 563 H -0.08 0.56 0.10 -0.55 8.43 8.46 1iq8B1 GLY 563 HA2 -0.10 -0.02 0.21 -0.51 4.01 3.60 1iq8B1 GLY 563 HA3 -0.13 0.33 0.19 -0.51 4.01 3.90 1iq8B1 ARG 564 H -0.04 0.21 -0.11 -0.55 8.46 7.97 1iq8B1 ARG 564 HA -0.01 0.06 0.36 -0.75 4.34 4.00 1iq8B1 ARG 564 HB2 0.00 0.02 0.12 -0.04 1.90 2.00 1iq8B1 ARG 564 HB3 0.06 0.00 0.07 -0.04 1.80 1.90 1iq8B1 ARG 564 HG2 0.13 -0.00 -0.28 -0.04 1.67 1.47 1iq8B1 ARG 564 HG3 0.07 -0.02 0.03 -0.04 1.67 1.70 1iq8B1 ARG 564 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 1iq8B1 ARG 564 HD3 0.19 0.02 -0.01 -0.04 3.22 3.38 1iq8B1 GLU 565 H 0.10 0.10 -0.32 -0.55 8.60 7.92 1iq8B1 GLU 565 HA 0.26 0.04 0.38 -0.75 4.29 4.22 1iq8B1 GLU 565 HB2 0.06 -0.01 0.09 -0.04 2.09 2.19 1iq8B1 GLU 565 HB3 0.18 0.02 -0.04 -0.04 1.99 2.10 1iq8B1 GLU 565 HG2 0.30 0.04 -0.01 -0.04 2.34 2.63 1iq8B1 GLU 565 HG3 0.30 -0.03 0.02 -0.04 2.34 2.59 1iq8B1 MET 566 H 0.02 0.51 -0.28 -0.55 8.47 8.18 1iq8B1 MET 566 HA 0.03 -0.05 0.27 -0.75 4.52 4.02 1iq8B1 MET 566 HB2 -0.03 0.20 -0.03 -0.04 2.15 2.24 1iq8B1 MET 566 HB3 -0.00 -0.07 -0.15 -0.04 2.03 1.77 1iq8B1 MET 566 HG2 -0.05 -0.11 -0.07 -0.04 2.63 2.36 1iq8B1 MET 566 HG3 -0.05 0.21 -0.28 -0.04 2.56 2.40 1iq8B1 MET 566 HE3 -0.06 0.01 -0.16 -0.04 2.10 1.86 1iq8B1 ILE 567 H 0.04 0.29 -0.47 -0.55 8.25 7.55 1iq8B1 ILE 567 HA 0.05 0.15 0.33 -0.75 4.18 3.95 1iq8B1 ILE 567 HB 0.05 0.09 0.12 -0.04 1.89 2.11 1iq8B1 ILE 567 HG12 -0.02 -0.10 -0.28 -0.04 1.49 1.05 1iq8B1 ILE 567 HG13 -0.06 0.23 -0.04 -0.04 1.21 1.29 1iq8B1 ILE 567 HG23 0.08 0.00 -0.14 -0.04 0.93 0.84 1iq8B1 ILE 567 HD13 -0.08 -0.05 0.02 -0.04 0.88 0.72 1iq8B1 VAL 568 H 0.10 0.24 -0.01 -0.55 8.24 8.02 1iq8B1 VAL 568 HA 0.03 0.09 0.45 -0.75 4.13 3.94 1iq8B1 VAL 568 HB -0.03 -0.06 0.06 -0.04 2.12 2.05 1iq8B1 VAL 568 HG13 0.05 0.02 0.05 -0.04 0.97 1.05 1iq8B1 VAL 568 HG23 0.01 0.00 -0.01 -0.04 0.95 0.91 1iq8B1 PHE 569 H 0.29 0.52 -0.15 -0.55 8.34 8.45 1iq8B1 PHE 569 HA 0.07 -0.00 0.52 -0.75 4.62 4.45 1iq8B1 PHE 569 HB2 0.02 0.13 0.04 -0.04 3.15 3.30 1iq8B1 PHE 569 HB3 0.04 -0.04 -0.01 -0.04 3.06 3.00 1iq8B1 PHE 569 HD2 0.07 0.10 0.09 -0.04 7.28 7.50 1iq8B1 PHE 569 HE2 0.00 -0.00 -0.12 -0.04 7.38 7.23 1iq8B1 PHE 569 HZ 0.04 0.06 -0.11 -0.04 7.32 7.27 1iq8B1 GLN 570 H 0.14 0.12 0.24 -0.55 8.47 8.42 1iq8B1 GLN 570 HA -0.11 0.19 0.80 -0.75 4.36 4.49 1iq8B1 GLN 570 HB2 -0.37 -0.00 0.10 -0.04 2.15 1.84 1iq8B1 GLN 570 HB3 -0.37 -0.08 0.19 -0.04 2.02 1.72 1iq8B1 GLN 570 HG2 -0.06 0.19 -0.10 -0.04 2.40 2.39 1iq8B1 GLN 570 HG3 -0.11 -0.06 0.02 -0.04 2.39 2.20 1iq8B1 GLN 570 HE21 -0.02 0.10 -0.08 -0.04 6.97 6.93 1iq8B1 GLN 570 HE22 -0.02 0.17 -0.28 -0.04 7.69 7.52 1iq8B1 TYR 571 H 0.33 0.21 0.10 -0.55 8.29 8.37 1iq8B1 TYR 571 HA 0.09 0.12 0.87 -0.75 4.56 4.89 1iq8B1 TYR 571 HB2 0.15 0.15 0.04 -0.04 3.06 3.37 1iq8B1 TYR 571 HB3 0.08 -0.07 0.02 -0.04 2.98 2.97 1iq8B1 TYR 571 HD2 0.07 -0.02 0.04 -0.04 7.15 7.20 1iq8B1 TYR 571 HE2 0.02 0.05 0.03 -0.04 6.85 6.90 1iq8B1 GLY 572 H 0.23 0.07 0.09 -0.55 8.43 8.28 1iq8B1 GLY 572 HA2 0.02 -0.01 0.36 -0.51 4.01 3.86 1iq8B1 GLY 572 HA3 -0.03 0.22 0.54 -0.51 4.01 4.22 1iq8B1 ARG 573 H -0.26 0.15 0.13 -0.55 8.46 7.93 1iq8B1 ARG 573 HA -0.66 0.01 0.63 -0.75 4.34 3.56 1iq8B1 ARG 573 HB2 -0.27 0.03 0.03 -0.04 1.90 1.65 1iq8B1 ARG 573 HB3 -0.31 0.05 -0.14 -0.04 1.80 1.36 1iq8B1 ARG 573 HG2 -1.43 -0.01 -0.13 -0.04 1.67 0.06 1iq8B1 ARG 573 HG3 -0.59 -0.04 -0.02 -0.04 1.67 0.98 1iq8B1 ARG 573 HD2 -0.20 0.02 -0.05 -0.04 3.22 2.95 1iq8B1 ARG 573 HD3 -0.15 -0.02 -0.03 -0.04 3.22 2.98 1iq8B1 ALA 574 H -0.16 0.66 0.41 -0.55 8.40 8.77 1iq8B1 ALA 574 HA -0.12 0.16 0.78 -0.75 4.34 4.41 1iq8B1 ALA 574 HB3 -0.02 0.01 -0.11 -0.04 1.41 1.25 1iq8B1 VAL 575 H -0.07 0.45 0.25 -0.55 8.24 8.32 1iq8B1 VAL 575 HA -0.03 0.30 0.95 -0.75 4.13 4.59 1iq8B1 VAL 575 HB 0.01 -0.12 -0.02 -0.04 2.12 1.95 1iq8B1 VAL 575 HG13 0.01 -0.01 -0.51 -0.04 0.97 0.43 1iq8B1 VAL 575 HG23 0.00 0.01 -0.36 -0.04 0.95 0.57 1iq8B1 LYS 576 H -0.00 1.02 0.23 -0.55 8.42 9.10 1iq8B1 LYS 576 HA -0.02 0.07 0.76 -0.75 4.32 4.38 1iq8B1 LYS 576 HB2 -0.01 0.02 0.03 -0.04 1.87 1.87 1iq8B1 LYS 576 HB3 0.01 0.03 0.24 -0.04 1.79 2.03 1iq8B1 LYS 576 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.27 1iq8B1 LYS 576 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 1iq8B1 LYS 576 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 1iq8B1 LYS 576 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 1iq8B1 LYS 576 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1iq8B1 LYS 576 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 1iq8B1 VAL 577 H 0.02 0.13 -0.01 -0.55 8.24 7.83 1iq8B1 VAL 577 HA 0.03 0.01 0.43 -0.75 4.13 3.84 1iq8B1 VAL 577 HB 0.04 0.10 -0.27 -0.04 2.12 1.95 1iq8B1 VAL 577 HG13 0.03 -0.01 -0.32 -0.04 0.97 0.63 1iq8B1 VAL 577 HG23 0.05 0.07 -0.21 -0.04 0.95 0.81 1iq8B1 ARG 578 H 0.03 0.38 0.50 -0.55 8.46 8.81 1iq8B1 ARG 578 HA 0.02 0.09 0.66 -0.75 4.34 4.36 1iq8B1 ARG 578 HB2 0.03 -0.01 0.04 -0.04 1.90 1.92 1iq8B1 ARG 578 HB3 0.02 -0.03 0.03 -0.04 1.80 1.79 1iq8B1 ARG 578 HG2 0.02 0.01 0.01 -0.04 1.67 1.68 1iq8B1 ARG 578 HG3 0.03 -0.06 0.08 -0.04 1.67 1.67 1iq8B1 ARG 578 HD2 0.04 0.05 -0.04 -0.04 3.22 3.23 1iq8B1 ARG 578 HD3 0.04 -0.00 -0.04 -0.04 3.22 3.17 1iq8B1 LYS 579 H 0.02 0.32 0.23 -0.55 8.42 8.43 1iq8B1 LYS 579 HA 0.02 0.15 0.55 -0.75 4.32 4.28 1iq8B1 LYS 579 HB2 0.02 0.09 -0.24 -0.04 1.87 1.70 1iq8B1 LYS 579 HB3 0.01 -0.16 0.01 -0.04 1.79 1.61 1iq8B1 LYS 579 HG2 0.01 0.17 0.00 -0.04 1.46 1.59 1iq8B1 LYS 579 HG3 0.01 0.02 0.19 -0.04 1.46 1.64 1iq8B1 LYS 579 HD2 0.01 -0.15 0.03 -0.04 1.69 1.54 1iq8B1 LYS 579 HD3 0.01 -0.00 0.05 -0.04 1.68 1.69 1iq8B1 LYS 579 HE2 0.01 0.05 0.10 -0.04 2.99 3.11 1iq8B1 LYS 579 HE3 0.01 0.11 0.05 -0.04 2.99 3.12 1iq8B1 GLY 580 H 0.01 0.21 0.11 -0.55 8.43 8.22 1iq8B1 GLY 580 HA2 0.01 0.10 0.90 -0.51 4.01 4.51 1iq8B1 GLY 580 HA3 0.01 0.26 0.20 -0.51 4.01 3.97 1iq8B1 VAL 581 H -0.00 0.61 0.27 -0.55 8.24 8.58 1iq8B1 VAL 581 HA -0.01 0.03 0.46 -0.75 4.13 3.86 1iq8B1 VAL 581 HB -0.02 0.02 0.06 -0.04 2.12 2.15 1iq8B1 VAL 581 HG13 -0.03 -0.02 0.00 -0.04 0.97 0.89 1iq8B1 VAL 581 HG23 -0.02 0.08 -0.51 -0.04 0.95 0.45 1iq8B1 GLU 582 H -0.01 0.54 -0.10 -0.55 8.60 8.49 1iq8B1 GLU 582 HA -0.02 0.16 0.67 -0.75 4.29 4.35 1iq8B1 GLU 582 HB2 -0.02 -0.05 -0.08 -0.04 2.09 1.90 1iq8B1 GLU 582 HB3 -0.02 0.08 -0.23 -0.04 1.99 1.77 1iq8B1 GLU 582 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 1iq8B1 GLU 582 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26