============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 11 1.000 31.148 12.466 50.243 -99.200 -91.000 HIS 12 0.900 28.998 5.345 45.990 -99.200 -91.000 PHE 13 1.000 25.793 2.589 53.879 -99.200 -91.000 PHE 18 1.000 17.741 -6.405 56.146 -99.200 -91.000 TRP 22 1.040 17.524 2.020 58.195 -99.200 -91.000 TRP6 22 1.020 15.295 2.507 57.577 -99.200 -91.000 PHE 26 1.000 21.917 10.055 64.328 -99.200 -91.000 TYR 28 0.840 30.534 3.081 62.570 -99.200 -91.000 HIS 31 0.900 28.701 6.081 70.185 -99.200 -91.000 PHE 39 1.000 25.025 13.290 71.724 -99.200 -91.000 PHE 47 1.000 16.789 13.210 70.185 -99.200 -91.000 TYR 55 0.840 11.420 11.726 60.753 -99.200 -91.000 TYR 60 0.840 12.180 11.860 49.446 -99.200 -91.000 HIS 61 0.900 9.610 15.030 52.035 -99.200 -91.000 TRP 63 1.040 13.608 5.737 61.448 -99.200 -91.000 TRP6 63 1.020 14.731 7.375 62.706 -99.200 -91.000 HIS 65 0.900 14.578 12.868 53.299 -99.200 -91.000 HIS 71 0.900 26.034 7.899 54.439 -99.200 -91.000 TYR 74 0.840 30.058 9.024 59.258 -99.200 -91.000 PHE 84 1.000 31.630 22.552 59.050 -99.200 -91.000 HIS 99 0.900 15.596 16.625 57.171 -99.200 -91.000 HIS 103 0.900 7.136 16.405 54.725 -99.200 -91.000 PHE 106 1.000 -0.631 16.133 51.918 -99.200 -91.000 TYR 110 0.840 -2.781 20.288 50.499 -99.200 -91.000 PHE 114 1.000 -6.822 21.398 54.443 -99.200 -91.000 HIS 116 0.900 -2.353 21.851 59.055 -99.200 -91.000 TYR 122 0.840 5.334 27.045 63.756 -99.200 -91.000 HIS 130 0.900 4.678 20.576 63.516 -99.200 -91.000 HIS 131 0.900 9.459 19.189 59.479 -99.200 -91.000 PHE 132 1.000 14.233 24.609 67.031 -99.200 -91.000 HIS 144 0.900 12.634 10.728 75.503 -99.200 -91.000 PHE 147 1.000 21.953 18.346 72.008 -99.200 -91.000 TYR 155 0.840 19.155 22.589 75.852 -99.200 -91.000 TYR 174 0.840 20.029 25.898 46.243 -99.200 -91.000 PHE 175 1.000 15.683 27.661 44.287 -99.200 -91.000 TYR 185 0.840 34.903 29.629 44.795 -99.200 -91.000 HIS 193 0.900 38.506 31.559 60.748 -99.200 -91.000 HIS 197 0.900 30.953 35.839 54.978 -99.200 -91.000 TRP 218 1.040 19.942 5.025 36.253 -99.200 -91.000 TRP6 218 1.020 18.679 7.012 36.162 -99.200 -91.000 TYR 229 0.840 8.476 12.556 39.820 -99.200 -91.000 PHE 232 1.000 7.580 16.528 44.731 -99.200 -91.000 TRP 233 1.040 3.044 12.454 40.112 -99.200 -91.000 TRP6 233 1.020 3.909 10.406 39.298 -99.200 -91.000 PHE 265 1.000 16.295 18.766 41.983 -99.200 -91.000 TYR 266 0.840 19.603 15.463 38.432 -99.200 -91.000 TYR 274 0.840 24.600 17.850 45.580 -99.200 -91.000 TRP 298 1.040 17.062 11.793 35.770 -99.200 -91.000 TRP6 298 1.020 15.029 10.610 35.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hqwA1 PRO 455 HA -0.05 -0.02 0.23 -0.51 4.44 4.10 3hqwA1 PRO 455 HB2 -0.04 -0.19 -0.05 -0.04 2.28 1.97 3hqwA1 PRO 455 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 3hqwA1 PRO 455 HG2 -0.05 0.02 0.02 -0.04 2.03 1.98 3hqwA1 PRO 455 HG3 -0.06 0.04 0.03 -0.04 2.03 2.00 3hqwA1 PRO 455 HD2 -0.07 0.01 0.03 -0.04 3.68 3.61 3hqwA1 PRO 455 HD3 -0.06 0.05 0.02 -0.04 3.65 3.62 3hqwA1 ALA 456 H -0.03 0.18 0.10 -0.55 8.40 8.11 3hqwA1 ALA 456 HA -0.04 0.12 0.34 -0.75 4.34 4.00 3hqwA1 ALA 456 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 3hqwA1 ARG 457 H -0.02 0.08 -0.14 -0.55 8.46 7.83 3hqwA1 ARG 457 HA -0.00 0.11 0.39 -0.75 4.34 4.08 3hqwA1 ARG 457 HB2 0.01 0.01 0.07 -0.04 1.90 1.96 3hqwA1 ARG 457 HB3 0.02 -0.01 0.02 -0.04 1.80 1.79 3hqwA1 ARG 457 HG2 0.06 -0.00 -0.14 -0.04 1.67 1.55 3hqwA1 ARG 457 HG3 0.04 0.02 0.03 -0.04 1.67 1.72 3hqwA1 ARG 457 HD2 0.06 0.03 -0.04 -0.04 3.22 3.23 3hqwA1 ARG 457 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 3hqwA1 ILE 458 H -0.03 0.10 -0.30 -0.55 8.25 7.47 3hqwA1 ILE 458 HA -0.05 0.06 0.46 -0.75 4.18 3.90 3hqwA1 ILE 458 HB -0.09 0.15 0.09 -0.04 1.89 2.00 3hqwA1 ILE 458 HG12 0.25 0.05 -0.04 -0.04 1.49 1.72 3hqwA1 ILE 458 HG13 0.06 -0.14 -0.04 -0.04 1.21 1.05 3hqwA1 ILE 458 HG23 -0.18 0.02 -0.13 -0.04 0.93 0.59 3hqwA1 ILE 458 HD13 0.07 0.01 -0.02 -0.04 0.88 0.90 3hqwA1 CYS 459 H -0.14 0.48 -0.05 -0.55 8.50 8.24 3hqwA1 CYS 459 HA -0.28 0.05 0.35 -0.75 4.58 3.95 3hqwA1 CYS 459 HB2 -0.07 0.03 0.11 -0.04 2.97 2.99 3hqwA1 CYS 459 HB3 -0.04 0.01 -0.01 -0.04 2.97 2.88 3hqwA1 ARG 460 H -0.07 0.34 -0.37 -0.55 8.46 7.80 3hqwA1 ARG 460 HA -0.03 0.08 0.48 -0.75 4.34 4.11 3hqwA1 ARG 460 HB2 -0.02 -0.00 0.10 -0.04 1.90 1.94 3hqwA1 ARG 460 HB3 -0.02 0.07 0.18 -0.04 1.80 1.99 3hqwA1 ARG 460 HG2 -0.01 0.00 -0.20 -0.04 1.67 1.42 3hqwA1 ARG 460 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.63 3hqwA1 ARG 460 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 3hqwA1 ARG 460 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 3hqwA1 ASP 461 H -0.09 0.54 0.06 -0.55 8.40 8.36 3hqwA1 ASP 461 HA -0.05 0.05 0.28 -0.75 4.63 4.16 3hqwA1 ASP 461 HB2 0.07 0.09 0.13 -0.04 2.71 2.96 3hqwA1 ASP 461 HB3 0.18 -0.06 0.08 -0.04 2.70 2.86 3hqwA1 ILE 462 H -0.44 0.58 -0.22 -0.55 8.25 7.63 3hqwA1 ILE 462 HA -1.45 0.02 0.43 -0.75 4.18 2.42 3hqwA1 ILE 462 HB -0.77 0.02 0.06 -0.04 1.89 1.15 3hqwA1 ILE 462 HG12 -0.11 0.04 -0.06 -0.04 1.49 1.32 3hqwA1 ILE 462 HG13 -0.68 -0.03 0.02 -0.04 1.21 0.47 3hqwA1 ILE 462 HG23 -0.10 0.02 -0.16 -0.04 0.93 0.65 3hqwA1 ILE 462 HD13 -0.22 -0.02 -0.06 -0.04 0.88 0.53 3hqwA1 GLU 463 H -0.11 0.28 -0.43 -0.55 8.60 7.80 3hqwA1 GLU 463 HA 0.01 0.10 0.51 -0.75 4.29 4.16 3hqwA1 GLU 463 HB2 -0.04 0.10 0.05 -0.04 2.09 2.16 3hqwA1 GLU 463 HB3 -0.06 -0.05 0.07 -0.04 1.99 1.91 3hqwA1 GLU 463 HG2 0.02 0.14 0.03 -0.04 2.34 2.49 3hqwA1 GLU 463 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 3hqwA1 LEU 464 H -0.09 0.38 -0.37 -0.55 8.37 7.74 3hqwA1 LEU 464 HA -0.08 0.05 0.58 -0.75 4.35 4.15 3hqwA1 LEU 464 HB2 -0.22 0.08 0.07 -0.04 1.64 1.54 3hqwA1 LEU 464 HB3 -0.56 -0.15 0.02 -0.04 1.64 0.91 3hqwA1 LEU 464 HG -0.07 0.05 0.04 -0.04 1.64 1.62 3hqwA1 LEU 464 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.82 3hqwA1 LEU 464 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 3hqwA1 PHE 465 H 0.14 0.13 0.15 -0.55 8.34 8.21 3hqwA1 PHE 465 HA 0.04 0.15 0.45 -0.75 4.62 4.51 3hqwA1 PHE 465 HB2 0.07 -0.08 0.07 -0.04 3.15 3.17 3hqwA1 PHE 465 HB3 0.04 0.05 -0.03 -0.04 3.06 3.07 3hqwA1 PHE 465 HD2 -0.00 -0.03 0.06 -0.04 7.28 7.26 3hqwA1 PHE 465 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 3hqwA1 PHE 465 HZ -0.02 0.07 -0.13 -0.04 7.32 7.20 3hqwA1 HIS 466 H -0.05 -0.02 -0.27 -0.55 8.41 7.52 3hqwA1 HIS 466 HA 0.15 0.27 0.52 -0.75 4.63 4.81 3hqwA1 HIS 466 HB2 0.08 -0.22 0.19 -0.04 3.26 3.26 3hqwA1 HIS 466 HB3 0.10 0.19 0.05 -0.04 3.20 3.51 3hqwA1 HIS 466 HD2 0.07 -0.06 -0.12 -0.04 6.97 6.82 3hqwA1 HIS 466 HE1 0.08 0.01 -0.01 -0.04 7.75 7.79 3hqwA1 PHE 467 H 0.18 0.44 -0.57 -0.55 8.34 7.84 3hqwA1 PHE 467 HA -0.09 -0.11 0.45 -0.75 4.62 4.11 3hqwA1 PHE 467 HB2 -0.13 0.27 0.11 -0.04 3.15 3.36 3hqwA1 PHE 467 HB3 -0.51 0.06 -0.04 -0.04 3.06 2.53 3hqwA1 PHE 467 HD2 -0.53 -0.01 -0.18 -0.04 7.28 6.53 3hqwA1 PHE 467 HE2 -0.15 -0.09 -0.12 -0.04 7.38 6.98 3hqwA1 PHE 467 HZ -0.09 -0.09 -0.07 -0.04 7.32 7.03 3hqwA1 ASP 468 H -0.55 0.12 0.19 -0.55 8.40 7.62 3hqwA1 ASP 468 HA -0.35 0.17 0.73 -0.75 4.63 4.43 3hqwA1 ASP 468 HB2 -0.16 0.09 0.05 -0.04 2.71 2.65 3hqwA1 ASP 468 HB3 -0.25 -0.03 0.13 -0.04 2.70 2.50 3hqwA1 ILE 469 H -0.43 0.18 0.06 -0.55 8.25 7.51 3hqwA1 ILE 469 HA -0.57 0.14 0.27 -0.75 4.18 3.27 3hqwA1 ILE 469 HB -0.23 -0.03 0.06 -0.04 1.89 1.65 3hqwA1 ILE 469 HG12 -0.58 -0.04 0.01 -0.04 1.49 0.85 3hqwA1 ILE 469 HG13 -0.68 0.14 -0.23 -0.04 1.21 0.40 3hqwA1 ILE 469 HG23 -0.24 0.03 -0.14 -0.04 0.93 0.53 3hqwA1 ILE 469 HD13 -1.46 -0.02 -0.05 -0.04 0.88 -0.69 3hqwA1 GLY 470 H -0.18 -0.02 -0.33 -0.55 8.43 7.35 3hqwA1 GLY 470 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 3hqwA1 GLY 470 HA3 0.12 0.09 0.29 -0.51 4.01 4.00 3hqwA1 PRO 471 HA 0.12 0.19 0.57 -0.51 4.44 4.81 3hqwA1 PRO 471 HB2 -0.32 0.03 0.09 -0.04 2.28 2.03 3hqwA1 PRO 471 HB3 -0.14 0.04 0.05 -0.04 2.02 1.93 3hqwA1 PRO 471 HG2 -1.07 0.03 -0.03 -0.04 2.03 0.92 3hqwA1 PRO 471 HG3 -0.30 0.06 0.04 -0.04 2.03 1.78 3hqwA1 PRO 471 HD2 -0.07 0.11 0.16 -0.04 3.68 3.83 3hqwA1 PRO 471 HD3 -0.08 0.11 0.15 -0.04 3.65 3.79 3hqwA1 PHE 472 H 0.03 0.18 -0.21 -0.55 8.34 7.78 3hqwA1 PHE 472 HA -0.23 0.12 0.73 -0.75 4.62 4.49 3hqwA1 PHE 472 HB2 -0.12 0.04 0.15 -0.04 3.15 3.19 3hqwA1 PHE 472 HB3 -0.16 -0.04 0.03 -0.04 3.06 2.86 3hqwA1 PHE 472 HD2 -0.05 0.02 0.01 -0.04 7.28 7.22 3hqwA1 PHE 472 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 3hqwA1 PHE 472 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 3hqwA1 GLU 473 H -0.50 0.29 0.15 -0.55 8.60 7.99 3hqwA1 GLU 473 HA -2.84 0.10 0.20 -0.75 4.29 1.00 3hqwA1 GLU 473 HB2 -0.36 -0.01 0.10 -0.04 2.09 1.78 3hqwA1 GLU 473 HB3 -0.41 0.03 0.01 -0.04 1.99 1.58 3hqwA1 GLU 473 HG2 -1.22 0.01 -0.01 -0.04 2.34 1.08 3hqwA1 GLU 473 HG3 -0.38 0.07 0.09 -0.04 2.34 2.08 3hqwA1 ASN 474 H -0.24 0.09 -0.16 -0.55 8.53 7.67 3hqwA1 ASN 474 HA -0.07 0.13 0.43 -0.75 4.76 4.50 3hqwA1 ASN 474 HB2 -0.05 0.04 0.13 -0.04 2.88 2.95 3hqwA1 ASN 474 HB3 -0.08 0.01 0.08 -0.04 2.79 2.75 3hqwA1 ASN 474 HD21 -0.05 0.01 -0.04 -0.04 7.03 6.91 3hqwA1 ASN 474 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.67 3hqwA1 MET 475 H -0.24 0.43 -0.48 -0.55 8.47 7.63 3hqwA1 MET 475 HA 0.00 0.11 0.84 -0.75 4.52 4.72 3hqwA1 MET 475 HB2 0.03 0.22 0.08 -0.04 2.15 2.43 3hqwA1 MET 475 HB3 0.06 -0.02 0.06 -0.04 2.03 2.09 3hqwA1 MET 475 HG2 -0.06 0.01 -0.03 -0.04 2.63 2.51 3hqwA1 MET 475 HG3 -0.08 -0.09 -0.10 -0.04 2.56 2.26 3hqwA1 MET 475 HE3 -0.03 0.00 0.00 -0.04 2.10 2.03 3hqwA1 TRP 476 H -0.11 0.47 -0.10 -0.55 7.97 7.68 3hqwA1 TRP 476 HA -0.03 0.05 0.31 -0.75 4.62 4.20 3hqwA1 TRP 476 HB2 -0.05 0.11 0.12 -0.04 3.23 3.37 3hqwA1 TRP 476 HB3 -0.32 -0.04 0.02 -0.04 3.23 2.85 3hqwA1 TRP 476 HD1 -0.04 -0.02 -0.13 -0.04 7.22 6.98 3hqwA1 TRP 476 HE1 -0.08 0.22 -0.36 -0.04 10.20 9.94 3hqwA1 TRP 476 HE3 -0.50 0.04 -0.08 -0.04 7.59 7.01 3hqwA1 TRP 476 HZ2 -0.11 0.15 -0.06 -0.04 7.44 7.38 3hqwA1 TRP 476 HZ3 0.07 -0.08 -0.07 -0.04 7.13 7.01 3hqwA1 TRP 476 HH2 -0.06 -0.01 -0.03 -0.04 7.19 7.05 3hqwA1 PRO 477 HA 0.30 0.07 0.46 -0.51 4.44 4.76 3hqwA1 PRO 477 HB2 0.14 0.03 0.01 -0.04 2.28 2.41 3hqwA1 PRO 477 HB3 0.21 0.04 0.04 -0.04 2.02 2.26 3hqwA1 PRO 477 HG2 0.17 0.06 0.02 -0.04 2.03 2.24 3hqwA1 PRO 477 HG3 0.45 0.06 0.01 -0.04 2.03 2.51 3hqwA1 PRO 477 HD2 0.14 0.13 -0.32 -0.04 3.68 3.59 3hqwA1 PRO 477 HD3 0.36 0.26 0.15 -0.04 3.65 4.38 3hqwA1 GLY 478 H 0.11 0.25 -0.31 -0.55 8.43 7.93 3hqwA1 GLY 478 HA2 0.06 0.01 0.38 -0.51 4.01 3.95 3hqwA1 GLY 478 HA3 0.05 0.08 0.26 -0.51 4.01 3.90 3hqwA1 ILE 479 H 0.12 0.43 -0.20 -0.55 8.25 8.05 3hqwA1 ILE 479 HA 0.00 0.01 0.48 -0.75 4.18 3.92 3hqwA1 ILE 479 HB 0.15 0.11 0.18 -0.04 1.89 2.29 3hqwA1 ILE 479 HG12 0.03 -0.04 -0.00 -0.04 1.49 1.43 3hqwA1 ILE 479 HG13 0.08 0.03 0.02 -0.04 1.21 1.30 3hqwA1 ILE 479 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.78 3hqwA1 ILE 479 HD13 0.26 -0.03 -0.09 -0.04 0.88 0.98 3hqwA1 PHE 480 H 0.21 0.54 -0.13 -0.55 8.34 8.40 3hqwA1 PHE 480 HA -0.05 0.06 0.39 -0.75 4.62 4.27 3hqwA1 PHE 480 HB2 -0.04 0.02 0.08 -0.04 3.15 3.17 3hqwA1 PHE 480 HB3 0.04 0.09 0.14 -0.04 3.06 3.28 3hqwA1 PHE 480 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 3hqwA1 PHE 480 HE2 0.00 0.03 -0.07 -0.04 7.38 7.30 3hqwA1 PHE 480 HZ 0.06 -0.02 -0.35 -0.04 7.32 6.97 3hqwA1 VAL 481 H 0.10 0.60 -0.05 -0.55 8.24 8.34 3hqwA1 VAL 481 HA -0.26 0.00 0.38 -0.75 4.13 3.51 3hqwA1 VAL 481 HB -0.04 0.07 0.13 -0.04 2.12 2.24 3hqwA1 VAL 481 HG13 -0.43 -0.02 -0.12 -0.04 0.97 0.36 3hqwA1 VAL 481 HG23 0.04 0.03 -0.02 -0.04 0.95 0.96 3hqwA1 TYR 482 H 0.03 0.59 -0.25 -0.55 8.29 8.11 3hqwA1 TYR 482 HA -0.10 -0.04 0.36 -0.75 4.56 4.02 3hqwA1 TYR 482 HB2 -0.08 0.01 0.11 -0.04 3.06 3.06 3hqwA1 TYR 482 HB3 -0.15 0.19 0.15 -0.04 2.98 3.14 3hqwA1 TYR 482 HD2 -0.15 0.02 -0.10 -0.04 7.15 6.87 3hqwA1 TYR 482 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.71 3hqwA1 MET 483 H -0.17 0.49 -0.22 -0.55 8.47 8.02 3hqwA1 MET 483 HA -0.54 0.03 0.37 -0.75 4.52 3.63 3hqwA1 MET 483 HB2 -0.38 0.08 0.13 -0.04 2.15 1.94 3hqwA1 MET 483 HB3 -0.40 -0.04 -0.01 -0.04 2.03 1.54 3hqwA1 MET 483 HG2 -1.35 -0.02 -0.02 -0.04 2.63 1.19 3hqwA1 MET 483 HG3 -0.29 0.23 0.06 -0.04 2.56 2.53 3hqwA1 MET 483 HE3 0.04 0.01 -0.19 -0.04 2.10 1.92 3hqwA1 ILE 484 H -0.42 0.64 -0.11 -0.55 8.25 7.81 3hqwA1 ILE 484 HA -0.11 0.01 0.42 -0.75 4.18 3.75 3hqwA1 ILE 484 HB -0.36 0.10 0.15 -0.04 1.89 1.74 3hqwA1 ILE 484 HG12 -0.89 0.03 -0.02 -0.04 1.49 0.57 3hqwA1 ILE 484 HG13 -0.58 -0.04 -0.07 -0.04 1.21 0.48 3hqwA1 ILE 484 HG23 0.21 -0.02 -0.20 -0.04 0.93 0.88 3hqwA1 ILE 484 HD13 0.09 -0.02 -0.03 -0.04 0.88 0.88 3hqwA1 HIS 485 H -0.13 0.67 -0.16 -0.55 8.41 8.25 3hqwA1 HIS 485 HA -0.01 0.14 0.17 -0.75 4.63 4.17 3hqwA1 HIS 485 HB2 -0.12 0.14 0.09 -0.04 3.26 3.34 3hqwA1 HIS 485 HB3 -0.07 -0.11 -0.09 -0.04 3.20 2.88 3hqwA1 HIS 485 HD2 0.07 0.05 -0.13 -0.04 6.97 6.92 3hqwA1 HIS 485 HE1 0.04 -0.07 -0.00 -0.04 7.75 7.68 3hqwA1 ARG 486 H -0.14 0.58 -0.17 -0.55 8.46 8.17 3hqwA1 ARG 486 HA -0.08 -0.00 0.50 -0.75 4.34 4.01 3hqwA1 ARG 486 HB2 0.06 0.11 0.09 -0.04 1.90 2.12 3hqwA1 ARG 486 HB3 -0.00 -0.02 -0.01 -0.04 1.80 1.73 3hqwA1 ARG 486 HG2 -0.57 -0.06 0.02 -0.04 1.67 1.02 3hqwA1 ARG 486 HG3 -0.92 0.01 -0.06 -0.04 1.67 0.66 3hqwA1 ARG 486 HD2 -0.15 -0.04 0.01 -0.04 3.22 3.00 3hqwA1 ARG 486 HD3 -0.38 -0.06 -0.02 -0.04 3.22 2.72 3hqwA1 SER 487 H 0.04 0.42 -0.22 -0.55 8.46 8.16 3hqwA1 SER 487 HA 0.01 0.11 0.56 -0.75 4.49 4.41 3hqwA1 SER 487 HB2 0.12 0.05 0.06 -0.04 3.95 4.13 3hqwA1 SER 487 HB3 0.06 0.02 0.06 -0.04 3.93 4.02 3hqwA1 CYS 488 H 0.05 0.55 -0.03 -0.55 8.50 8.52 3hqwA1 CYS 488 HA 0.02 0.12 0.81 -0.75 4.58 4.77 3hqwA1 CYS 488 HB2 0.12 0.14 -0.01 -0.04 2.97 3.17 3hqwA1 CYS 488 HB3 0.01 -0.12 0.06 -0.04 2.97 2.89 3hqwA1 GLY 489 H 0.02 0.33 -0.12 -0.55 8.43 8.11 3hqwA1 GLY 489 HA2 -0.04 0.09 0.39 -0.51 4.01 3.94 3hqwA1 GLY 489 HA3 -0.04 0.06 0.67 -0.51 4.01 4.20 3hqwA1 THR 490 H -0.12 0.14 0.17 -0.55 8.28 7.91 3hqwA1 THR 490 HA -0.69 0.15 0.58 -0.75 4.39 3.68 3hqwA1 THR 490 HB -0.37 -0.01 0.09 -0.04 4.32 3.99 3hqwA1 THR 490 HG23 -0.26 0.02 0.03 -0.04 1.22 0.97 3hqwA1 SER 491 H -0.09 0.10 -0.10 -0.55 8.46 7.83 3hqwA1 SER 491 HA -0.05 0.15 0.44 -0.75 4.49 4.29 3hqwA1 SER 491 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 3hqwA1 SER 491 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.86 3hqwA1 CYS 492 H -0.05 0.18 -0.65 -0.55 8.50 7.44 3hqwA1 CYS 492 HA -0.12 0.14 0.79 -0.75 4.58 4.64 3hqwA1 CYS 492 HB2 -0.22 0.09 -0.19 -0.04 2.97 2.61 3hqwA1 CYS 492 HB3 -0.19 -0.06 0.01 -0.04 2.97 2.69 3hqwA1 PHE 493 H 0.08 0.20 0.01 -0.55 8.34 8.07 3hqwA1 PHE 493 HA 0.01 0.18 0.51 -0.75 4.62 4.58 3hqwA1 PHE 493 HB2 0.08 0.00 0.01 -0.04 3.15 3.21 3hqwA1 PHE 493 HB3 0.02 -0.01 -0.08 -0.04 3.06 2.95 3hqwA1 PHE 493 HD2 -0.02 0.07 0.02 -0.04 7.28 7.31 3hqwA1 PHE 493 HE2 -0.20 -0.02 -0.12 -0.04 7.38 6.99 3hqwA1 PHE 493 HZ 0.15 -0.04 -0.09 -0.04 7.32 7.30 3hqwA1 GLU 494 H 0.14 0.17 0.01 -0.55 8.60 8.38 3hqwA1 GLU 494 HA 0.07 0.11 0.66 -0.75 4.29 4.38 3hqwA1 GLU 494 HB2 0.06 0.09 0.09 -0.04 2.09 2.29 3hqwA1 GLU 494 HB3 0.06 -0.05 0.11 -0.04 1.99 2.08 3hqwA1 GLU 494 HG2 0.04 -0.11 0.01 -0.04 2.34 2.24 3hqwA1 GLU 494 HG3 0.03 0.10 0.03 -0.04 2.34 2.46 3hqwA1 LEU 495 H 0.08 0.20 0.19 -0.55 8.37 8.29 3hqwA1 LEU 495 HA 0.13 0.12 0.13 -0.75 4.35 3.98 3hqwA1 LEU 495 HB2 0.12 0.12 0.15 -0.04 1.64 1.99 3hqwA1 LEU 495 HB3 0.07 -0.05 0.14 -0.04 1.64 1.77 3hqwA1 LEU 495 HG 0.07 -0.02 -0.18 -0.04 1.64 1.47 3hqwA1 LEU 495 HD13 0.16 0.01 0.02 -0.04 0.93 1.08 3hqwA1 LEU 495 HD23 0.09 0.01 -0.00 -0.04 0.89 0.95 3hqwA1 GLU 496 H 0.04 0.10 -0.07 -0.55 8.60 8.12 3hqwA1 GLU 496 HA 0.02 0.10 0.39 -0.75 4.29 4.04 3hqwA1 GLU 496 HB2 0.02 -0.00 0.10 -0.04 2.09 2.16 3hqwA1 GLU 496 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 3hqwA1 GLU 496 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.27 3hqwA1 GLU 496 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 3hqwA1 LYS 497 H 0.02 0.07 -0.30 -0.55 8.42 7.65 3hqwA1 LYS 497 HA -0.04 0.22 0.48 -0.75 4.32 4.22 3hqwA1 LYS 497 HB2 0.01 -0.06 0.02 -0.04 1.87 1.80 3hqwA1 LYS 497 HB3 0.03 0.11 0.05 -0.04 1.79 1.94 3hqwA1 LYS 497 HG2 -0.02 -0.03 -0.46 -0.04 1.46 0.91 3hqwA1 LYS 497 HG3 -0.01 0.27 -0.23 -0.04 1.46 1.45 3hqwA1 LYS 497 HD2 0.04 -0.09 -0.09 -0.04 1.69 1.51 3hqwA1 LYS 497 HD3 0.03 0.28 -0.48 -0.04 1.68 1.48 3hqwA1 LYS 497 HE2 0.02 0.04 -0.20 -0.04 2.99 2.81 3hqwA1 LYS 497 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.87 3hqwA1 LEU 498 H 0.03 0.49 -0.12 -0.55 8.37 8.22 3hqwA1 LEU 498 HA -0.08 0.04 0.43 -0.75 4.35 3.98 3hqwA1 LEU 498 HB2 -0.07 -0.00 -0.00 -0.04 1.64 1.52 3hqwA1 LEU 498 HB3 0.03 0.10 0.07 -0.04 1.64 1.79 3hqwA1 LEU 498 HG 0.03 -0.02 -0.22 -0.04 1.64 1.38 3hqwA1 LEU 498 HD13 -0.39 -0.00 -0.00 -0.04 0.93 0.49 3hqwA1 LEU 498 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 3hqwA1 CYS 499 H 0.03 0.49 -0.22 -0.55 8.50 8.25 3hqwA1 CYS 499 HA 0.06 0.00 0.35 -0.75 4.58 4.24 3hqwA1 CYS 499 HB2 0.02 0.09 0.17 -0.04 2.97 3.21 3hqwA1 CYS 499 HB3 0.02 -0.03 0.01 -0.04 2.97 2.93 3hqwA1 ARG 500 H -0.03 0.47 -0.16 -0.55 8.46 8.19 3hqwA1 ARG 500 HA -0.07 -0.02 0.40 -0.75 4.34 3.89 3hqwA1 ARG 500 HB2 -0.12 0.06 0.17 -0.04 1.90 1.96 3hqwA1 ARG 500 HB3 -0.26 0.18 0.16 -0.04 1.80 1.85 3hqwA1 ARG 500 HG2 -0.89 0.00 -0.15 -0.04 1.67 0.59 3hqwA1 ARG 500 HG3 -0.17 -0.08 0.02 -0.04 1.67 1.40 3hqwA1 ARG 500 HD2 -0.37 0.25 -0.09 -0.04 3.22 2.97 3hqwA1 ARG 500 HD3 -0.20 -0.00 -0.06 -0.04 3.22 2.92 3hqwA1 PHE 501 H 0.09 0.54 -0.18 -0.55 8.34 8.24 3hqwA1 PHE 501 HA 0.18 0.05 0.46 -0.75 4.62 4.56 3hqwA1 PHE 501 HB2 -0.04 0.08 0.16 -0.04 3.15 3.32 3hqwA1 PHE 501 HB3 -0.07 0.09 0.22 -0.04 3.06 3.26 3hqwA1 PHE 501 HD2 0.02 0.08 -0.05 -0.04 7.28 7.29 3hqwA1 PHE 501 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 3hqwA1 PHE 501 HZ 0.04 0.01 -0.05 -0.04 7.32 7.28 3hqwA1 ILE 502 H 0.15 0.63 -0.06 -0.55 8.25 8.42 3hqwA1 ILE 502 HA -0.06 0.01 0.37 -0.75 4.18 3.74 3hqwA1 ILE 502 HB 0.10 0.11 0.17 -0.04 1.89 2.24 3hqwA1 ILE 502 HG12 0.17 -0.04 0.01 -0.04 1.49 1.59 3hqwA1 ILE 502 HG13 0.27 0.10 0.07 -0.04 1.21 1.61 3hqwA1 ILE 502 HG23 0.26 -0.03 -0.10 -0.04 0.93 1.02 3hqwA1 ILE 502 HD13 0.27 -0.03 -0.10 -0.04 0.88 0.99 3hqwA1 MET 503 H -0.04 0.54 -0.18 -0.55 8.47 8.24 3hqwA1 MET 503 HA -0.20 -0.02 0.45 -0.75 4.52 3.99 3hqwA1 MET 503 HB2 -0.05 0.12 0.13 -0.04 2.15 2.31 3hqwA1 MET 503 HB3 -0.08 -0.05 0.05 -0.04 2.03 1.91 3hqwA1 MET 503 HG2 -0.01 0.26 0.08 -0.04 2.63 2.91 3hqwA1 MET 503 HG3 -0.03 -0.05 0.01 -0.04 2.56 2.45 3hqwA1 MET 503 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.09 3hqwA1 SER 504 H -0.09 0.52 -0.17 -0.55 8.46 8.17 3hqwA1 SER 504 HA -0.12 0.02 0.57 -0.75 4.49 4.21 3hqwA1 SER 504 HB2 0.01 0.14 0.17 -0.04 3.95 4.23 3hqwA1 SER 504 HB3 -0.15 -0.04 0.02 -0.04 3.93 3.72 3hqwA1 VAL 505 H -0.37 0.54 -0.12 -0.55 8.24 7.74 3hqwA1 VAL 505 HA -0.24 0.03 0.45 -0.75 4.13 3.62 3hqwA1 VAL 505 HB -0.28 0.09 0.17 -0.04 2.12 2.06 3hqwA1 VAL 505 HG13 0.19 -0.03 -0.18 -0.04 0.97 0.91 3hqwA1 VAL 505 HG23 -0.74 0.05 -0.02 -0.04 0.95 0.20 3hqwA1 LYS 506 H -0.69 0.60 -0.05 -0.55 8.42 7.73 3hqwA1 LYS 506 HA -1.45 -0.05 0.38 -0.75 4.32 2.45 3hqwA1 LYS 506 HB2 -2.02 -0.02 0.11 -0.04 1.87 -0.10 3hqwA1 LYS 506 HB3 -0.70 0.15 0.18 -0.04 1.79 1.38 3hqwA1 LYS 506 HG2 -0.57 0.06 -0.28 -0.04 1.46 0.63 3hqwA1 LYS 506 HG3 -1.59 -0.10 0.01 -0.04 1.46 -0.26 3hqwA1 LYS 506 HD2 -0.30 -0.02 -0.01 -0.04 1.69 1.32 3hqwA1 LYS 506 HD3 -0.28 0.04 -0.02 -0.04 1.68 1.38 3hqwA1 LYS 506 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.83 3hqwA1 LYS 506 HE3 -0.05 -0.05 -0.07 -0.04 2.99 2.79 3hqwA1 LYS 507 H -0.31 0.42 -0.27 -0.55 8.42 7.70 3hqwA1 LYS 507 HA -0.16 -0.02 0.41 -0.75 4.32 3.80 3hqwA1 LYS 507 HB2 -0.14 -0.02 0.15 -0.04 1.87 1.81 3hqwA1 LYS 507 HB3 -0.14 0.14 0.16 -0.04 1.79 1.90 3hqwA1 LYS 507 HG2 -0.08 0.02 -0.16 -0.04 1.46 1.20 3hqwA1 LYS 507 HG3 -0.08 -0.05 0.09 -0.04 1.46 1.38 3hqwA1 LYS 507 HD2 -0.05 -0.04 -0.00 -0.04 1.69 1.55 3hqwA1 LYS 507 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.54 3hqwA1 LYS 507 HE2 -0.08 0.05 0.02 -0.04 2.99 2.94 3hqwA1 LYS 507 HE3 -0.08 0.04 0.01 -0.04 2.99 2.92 3hqwA1 ASN 508 H -0.16 0.38 -0.40 -0.55 8.53 7.80 3hqwA1 ASN 508 HA -0.09 0.07 0.67 -0.75 4.76 4.66 3hqwA1 ASN 508 HB2 -0.16 0.21 0.16 -0.04 2.88 3.05 3hqwA1 ASN 508 HB3 -0.19 -0.13 0.04 -0.04 2.79 2.47 3hqwA1 ASN 508 HD21 -0.09 -0.05 -0.01 -0.04 7.03 6.84 3hqwA1 ASN 508 HD22 -0.14 -0.01 -0.02 -0.04 7.74 7.52 3hqwA1 TYR 509 H 0.04 0.37 -0.16 -0.55 8.29 7.99 3hqwA1 TYR 509 HA -0.00 -0.06 0.92 -0.75 4.56 4.66 3hqwA1 TYR 509 HB2 -0.02 0.17 0.18 -0.04 3.06 3.35 3hqwA1 TYR 509 HB3 0.09 -0.13 0.05 -0.04 2.98 2.96 3hqwA1 TYR 509 HD2 0.01 0.15 -0.08 -0.04 7.15 7.19 3hqwA1 TYR 509 HE2 0.03 0.03 -0.17 -0.04 6.85 6.70 3hqwA1 ARG 510 H 0.15 0.15 0.20 -0.55 8.46 8.40 3hqwA1 ARG 510 HA 0.05 0.23 0.72 -0.75 4.34 4.59 3hqwA1 ARG 510 HB2 0.07 0.14 0.05 -0.04 1.90 2.11 3hqwA1 ARG 510 HB3 0.04 -0.07 -0.01 -0.04 1.80 1.73 3hqwA1 ARG 510 HG2 0.03 0.02 -0.11 -0.04 1.67 1.57 3hqwA1 ARG 510 HG3 0.02 -0.03 -0.19 -0.04 1.67 1.43 3hqwA1 ARG 510 HD2 0.06 0.25 -0.33 -0.04 3.22 3.15 3hqwA1 ARG 510 HD3 0.04 -0.07 -0.07 -0.04 3.22 3.09 3hqwA1 ARG 511 H 0.04 0.19 0.07 -0.55 8.46 8.20 3hqwA1 ARG 511 HA 0.06 0.10 0.59 -0.75 4.34 4.33 3hqwA1 ARG 511 HB2 0.02 0.00 0.22 -0.04 1.90 2.10 3hqwA1 ARG 511 HB3 0.03 0.00 0.12 -0.04 1.80 1.91 3hqwA1 ARG 511 HG2 0.04 0.02 -0.06 -0.04 1.67 1.63 3hqwA1 ARG 511 HG3 0.02 0.03 0.07 -0.04 1.67 1.75 3hqwA1 ARG 511 HD2 0.01 0.00 0.03 -0.04 3.22 3.23 3hqwA1 ARG 511 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 3hqwA1 VAL 512 H 0.04 0.39 -0.20 -0.55 8.24 7.93 3hqwA1 VAL 512 HA -0.01 0.23 0.71 -0.75 4.13 4.30 3hqwA1 VAL 512 HB -0.04 -0.05 -0.01 -0.04 2.12 1.97 3hqwA1 VAL 512 HG13 0.00 -0.01 -0.31 -0.04 0.97 0.61 3hqwA1 VAL 512 HG23 0.02 -0.02 -0.32 -0.04 0.95 0.59 3hqwA1 PRO 513 HA -0.02 0.12 0.40 -0.51 4.44 4.42 3hqwA1 PRO 513 HB2 -0.08 0.10 0.09 -0.04 2.28 2.35 3hqwA1 PRO 513 HB3 -0.05 0.03 0.12 -0.04 2.02 2.09 3hqwA1 PRO 513 HG2 -0.05 0.05 -0.06 -0.04 2.03 1.93 3hqwA1 PRO 513 HG3 -0.02 0.08 0.04 -0.04 2.03 2.09 3hqwA1 PRO 513 HD2 -0.06 0.04 0.18 -0.04 3.68 3.79 3hqwA1 PRO 513 HD3 -0.04 0.20 0.20 -0.04 3.65 3.97 3hqwA1 TYR 514 H -0.04 -0.04 -0.17 -0.55 8.29 7.49 3hqwA1 TYR 514 HA -0.24 0.25 0.98 -0.75 4.56 4.80 3hqwA1 TYR 514 HB2 -0.35 0.07 -0.48 -0.04 3.06 2.27 3hqwA1 TYR 514 HB3 -0.40 -0.05 0.02 -0.04 2.98 2.51 3hqwA1 TYR 514 HD2 -0.78 -0.00 -0.03 -0.04 7.15 6.29 3hqwA1 TYR 514 HE2 -0.51 0.01 -0.02 -0.04 6.85 6.29 3hqwA1 HIS 515 H -0.13 0.03 -0.00 -0.55 8.41 7.76 3hqwA1 HIS 515 HA -0.67 0.16 0.48 -0.75 4.63 3.85 3hqwA1 HIS 515 HB2 -0.65 -0.09 0.15 -0.04 3.26 2.64 3hqwA1 HIS 515 HB3 -0.60 0.09 0.19 -0.04 3.20 2.84 3hqwA1 HIS 515 HD2 -0.30 0.09 -0.01 -0.04 6.97 6.70 3hqwA1 HIS 515 HE1 -0.03 0.00 -0.04 -0.04 7.75 7.64 3hqwA1 ASN 516 H -0.21 0.43 -0.05 -0.55 8.53 8.15 3hqwA1 ASN 516 HA 0.20 0.27 0.74 -0.75 4.76 5.21 3hqwA1 ASN 516 HB2 0.10 -0.08 0.16 -0.04 2.88 3.02 3hqwA1 ASN 516 HB3 0.03 0.12 -0.13 -0.04 2.79 2.76 3hqwA1 ASN 516 HD21 -0.06 0.06 -0.10 -0.04 7.03 6.89 3hqwA1 ASN 516 HD22 -0.02 0.43 -0.19 -0.04 7.74 7.92 3hqwA1 TRP 517 H 0.22 0.27 0.13 -0.55 7.97 8.04 3hqwA1 TRP 517 HA -0.86 0.13 0.43 -0.75 4.62 3.58 3hqwA1 TRP 517 HB2 -0.08 0.15 0.15 -0.04 3.23 3.42 3hqwA1 TRP 517 HB3 0.08 -0.04 0.13 -0.04 3.23 3.36 3hqwA1 TRP 517 HD1 0.34 -0.03 -0.04 -0.04 7.22 7.46 3hqwA1 TRP 517 HE1 0.20 0.02 -0.02 -0.04 10.20 10.36 3hqwA1 TRP 517 HE3 -0.74 0.03 0.03 -0.04 7.59 6.86 3hqwA1 TRP 517 HZ2 0.02 -0.05 -0.06 -0.04 7.44 7.30 3hqwA1 TRP 517 HZ3 -0.20 0.11 -0.07 -0.04 7.13 6.93 3hqwA1 TRP 517 HH2 -0.20 -0.00 -0.01 -0.04 7.19 6.94 3hqwA1 LYS 518 H -0.08 0.11 -0.15 -0.55 8.42 7.75 3hqwA1 LYS 518 HA -1.51 0.07 0.38 -0.75 4.32 2.51 3hqwA1 LYS 518 HB2 -0.32 0.01 0.07 -0.04 1.87 1.59 3hqwA1 LYS 518 HB3 -0.32 0.04 0.01 -0.04 1.79 1.48 3hqwA1 LYS 518 HG2 -0.62 -0.01 -0.13 -0.04 1.46 0.65 3hqwA1 LYS 518 HG3 -1.53 0.03 -0.00 -0.04 1.46 -0.08 3hqwA1 LYS 518 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 3hqwA1 LYS 518 HD3 -0.17 0.02 -0.05 -0.04 1.68 1.44 3hqwA1 LYS 518 HE2 -0.25 -0.10 -0.07 -0.04 2.99 2.53 3hqwA1 LYS 518 HE3 -0.00 0.29 -0.09 -0.04 2.99 3.14 3hqwA1 HIS 519 H -0.28 0.11 -0.27 -0.55 8.41 7.42 3hqwA1 HIS 519 HA -0.39 0.03 0.46 -0.75 4.63 3.98 3hqwA1 HIS 519 HB2 -0.69 0.14 0.21 -0.04 3.26 2.89 3hqwA1 HIS 519 HB3 -0.43 0.06 0.24 -0.04 3.20 3.03 3hqwA1 HIS 519 HD2 -0.17 -0.00 -0.11 -0.04 6.97 6.64 3hqwA1 HIS 519 HE1 -0.03 0.28 0.10 -0.04 7.75 8.05 3hqwA1 ALA 520 H -0.44 0.38 -0.16 -0.55 8.40 7.64 3hqwA1 ALA 520 HA -0.21 0.09 0.36 -0.75 4.34 3.82 3hqwA1 ALA 520 HB3 -0.50 0.07 0.14 -0.04 1.41 1.07 3hqwA1 VAL 521 H -0.81 0.43 -0.14 -0.55 8.24 7.17 3hqwA1 VAL 521 HA -0.41 0.04 0.36 -0.75 4.13 3.37 3hqwA1 VAL 521 HB -0.95 0.06 0.08 -0.04 2.12 1.27 3hqwA1 VAL 521 HG13 -0.28 -0.02 -0.07 -0.04 0.97 0.57 3hqwA1 VAL 521 HG23 -1.23 0.02 -0.02 -0.04 0.95 -0.31 3hqwA1 THR 522 H -0.50 0.45 -0.23 -0.55 8.28 7.45 3hqwA1 THR 522 HA -0.18 0.01 0.45 -0.75 4.39 3.91 3hqwA1 THR 522 HB -0.30 0.12 0.20 -0.04 4.32 4.29 3hqwA1 THR 522 HG23 -0.10 -0.00 -0.09 -0.04 1.22 0.99 3hqwA1 VAL 523 H -0.35 0.63 -0.12 -0.55 8.24 7.85 3hqwA1 VAL 523 HA -0.13 0.12 0.43 -0.75 4.13 3.79 3hqwA1 VAL 523 HB -0.34 0.15 0.11 -0.04 2.12 2.00 3hqwA1 VAL 523 HG13 -0.36 -0.05 -0.23 -0.04 0.97 0.29 3hqwA1 VAL 523 HG23 -0.53 0.07 0.02 -0.04 0.95 0.46 3hqwA1 ALA 524 H -0.14 0.56 -0.20 -0.55 8.40 8.07 3hqwA1 ALA 524 HA 0.03 -0.02 0.42 -0.75 4.34 4.02 3hqwA1 ALA 524 HB3 0.15 0.01 0.05 -0.04 1.41 1.59 3hqwA1 HIS 525 H 0.06 0.55 -0.26 -0.55 8.41 8.22 3hqwA1 HIS 525 HA 0.05 -0.03 0.42 -0.75 4.63 4.32 3hqwA1 HIS 525 HB2 0.01 -0.07 0.06 -0.04 3.26 3.23 3hqwA1 HIS 525 HB3 -0.01 0.16 0.15 -0.04 3.20 3.45 3hqwA1 HIS 525 HD2 -0.00 -0.09 0.01 -0.04 6.97 6.85 3hqwA1 HIS 525 HE1 0.12 0.11 -0.04 -0.04 7.75 7.90 3hqwA1 CYS 526 H 0.02 0.50 -0.15 -0.55 8.50 8.32 3hqwA1 CYS 526 HA -0.11 0.06 0.44 -0.75 4.58 4.21 3hqwA1 CYS 526 HB2 0.05 0.08 0.19 -0.04 2.97 3.25 3hqwA1 CYS 526 HB3 0.01 0.06 0.19 -0.04 2.97 3.18 3hqwA1 MET 527 H -0.02 0.48 -0.23 -0.55 8.47 8.15 3hqwA1 MET 527 HA -0.03 -0.01 0.35 -0.75 4.52 4.08 3hqwA1 MET 527 HB2 -0.03 0.02 0.03 -0.04 2.15 2.13 3hqwA1 MET 527 HB3 0.01 0.15 0.10 -0.04 2.03 2.25 3hqwA1 MET 527 HG2 -0.02 -0.01 -0.27 -0.04 2.63 2.29 3hqwA1 MET 527 HG3 -0.03 -0.02 -0.28 -0.04 2.56 2.19 3hqwA1 MET 527 HE3 -0.08 0.01 -0.15 -0.04 2.10 1.84 3hqwA1 TYR 528 H 0.07 0.65 -0.08 -0.55 8.29 8.37 3hqwA1 TYR 528 HA -0.09 -0.06 0.44 -0.75 4.56 4.10 3hqwA1 TYR 528 HB2 -0.07 -0.06 0.07 -0.04 3.06 2.96 3hqwA1 TYR 528 HB3 -0.15 0.22 0.20 -0.04 2.98 3.21 3hqwA1 TYR 528 HD2 -0.12 0.09 -0.06 -0.04 7.15 7.02 3hqwA1 TYR 528 HE2 -0.08 0.02 -0.12 -0.04 6.85 6.63 3hqwA1 ALA 529 H -0.26 0.61 -0.19 -0.55 8.40 8.02 3hqwA1 ALA 529 HA -0.56 0.02 0.39 -0.75 4.34 3.43 3hqwA1 ALA 529 HB3 -0.79 0.04 0.03 -0.04 1.41 0.64 3hqwA1 ILE 530 H -0.04 0.59 -0.09 -0.55 8.25 8.16 3hqwA1 ILE 530 HA 0.25 0.01 0.34 -0.75 4.18 4.02 3hqwA1 ILE 530 HB 0.00 0.10 0.15 -0.04 1.89 2.10 3hqwA1 ILE 530 HG12 0.20 -0.06 -0.00 -0.04 1.49 1.58 3hqwA1 ILE 530 HG13 0.24 0.16 0.05 -0.04 1.21 1.62 3hqwA1 ILE 530 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.77 3hqwA1 ILE 530 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 3hqwA1 LEU 531 H -0.10 0.66 -0.16 -0.55 8.37 8.21 3hqwA1 LEU 531 HA 0.02 -0.02 0.27 -0.75 4.35 3.87 3hqwA1 LEU 531 HB2 -0.12 0.13 0.12 -0.04 1.64 1.73 3hqwA1 LEU 531 HB3 -0.04 -0.08 -0.01 -0.04 1.64 1.47 3hqwA1 LEU 531 HG -0.11 0.19 0.02 -0.04 1.64 1.70 3hqwA1 LEU 531 HD13 -0.05 -0.04 -0.09 -0.04 0.93 0.72 3hqwA1 LEU 531 HD23 -0.21 -0.03 -0.07 -0.04 0.89 0.53 3hqwA1 GLN 532 H -0.33 0.68 -0.15 -0.55 8.47 8.13 3hqwA1 GLN 532 HA -0.20 -0.03 0.31 -0.75 4.36 3.69 3hqwA1 GLN 532 HB2 -0.49 0.14 0.12 -0.04 2.15 1.89 3hqwA1 GLN 532 HB3 -0.29 -0.08 -0.01 -0.04 2.02 1.59 3hqwA1 GLN 532 HG2 -1.05 0.11 0.03 -0.04 2.40 1.45 3hqwA1 GLN 532 HG3 -1.26 -0.04 -0.07 -0.04 2.39 0.99 3hqwA1 GLN 532 HE21 -0.09 0.07 -0.13 -0.04 6.97 6.78 3hqwA1 GLN 532 HE22 -0.22 -0.02 -0.11 -0.04 7.69 7.29 3hqwA1 ASN 533 H -0.10 0.44 -0.44 -0.55 8.53 7.88 3hqwA1 ASN 533 HA -0.02 0.07 0.77 -0.75 4.76 4.83 3hqwA1 ASN 533 HB2 0.12 0.17 0.07 -0.04 2.88 3.19 3hqwA1 ASN 533 HB3 0.12 -0.09 0.15 -0.04 2.79 2.93 3hqwA1 ASN 533 HD21 -0.34 -0.01 0.03 -0.04 7.03 6.66 3hqwA1 ASN 533 HD22 -0.42 0.49 0.10 -0.04 7.74 7.86 3hqwA1 ASN 534 H 0.02 0.40 -0.45 -0.55 8.53 7.95 3hqwA1 ASN 534 HA 0.04 0.12 0.69 -0.75 4.76 4.86 3hqwA1 ASN 534 HB2 0.16 0.07 0.10 -0.04 2.88 3.16 3hqwA1 ASN 534 HB3 0.11 -0.12 0.15 -0.04 2.79 2.89 3hqwA1 ASN 534 HD21 0.12 -0.11 -0.18 -0.04 7.03 6.82 3hqwA1 ASN 534 HD22 0.11 0.64 -0.06 -0.04 7.74 8.39 3hqwA1 ASN 535 H 0.01 0.16 -0.15 -0.55 8.53 8.00 3hqwA1 ASN 535 HA 0.01 0.05 0.42 -0.75 4.76 4.49 3hqwA1 ASN 535 HB2 -0.01 0.14 0.13 -0.04 2.88 3.09 3hqwA1 ASN 535 HB3 -0.00 -0.04 0.06 -0.04 2.79 2.76 3hqwA1 ASN 535 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 3hqwA1 ASN 535 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 3hqwA1 GLY 536 H 0.01 0.15 0.20 -0.55 8.43 8.25 3hqwA1 GLY 536 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.78 3hqwA1 GLY 536 HA3 -0.01 0.11 0.35 -0.51 4.01 3.94 3hqwA1 LEU 537 H -0.02 0.34 -0.20 -0.55 8.37 7.94 3hqwA1 LEU 537 HA -0.19 0.11 0.61 -0.75 4.35 4.13 3hqwA1 LEU 537 HB2 -0.19 0.16 0.11 -0.04 1.64 1.68 3hqwA1 LEU 537 HB3 -0.76 -0.08 -0.05 -0.04 1.64 0.71 3hqwA1 LEU 537 HG -0.08 0.10 -0.13 -0.04 1.64 1.49 3hqwA1 LEU 537 HD13 -0.06 0.00 0.00 -0.04 0.93 0.83 3hqwA1 LEU 537 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 3hqwA1 PHE 538 H 0.08 0.15 0.09 -0.55 8.34 8.10 3hqwA1 PHE 538 HA 0.01 0.10 0.75 -0.75 4.62 4.72 3hqwA1 PHE 538 HB2 0.00 0.06 0.05 -0.04 3.15 3.22 3hqwA1 PHE 538 HB3 0.01 -0.09 -0.02 -0.04 3.06 2.92 3hqwA1 PHE 538 HD2 0.00 0.01 -0.01 -0.04 7.28 7.24 3hqwA1 PHE 538 HE2 0.00 0.04 -0.07 -0.04 7.38 7.31 3hqwA1 PHE 538 HZ 0.00 0.01 -0.11 -0.04 7.32 7.19 3hqwA1 THR 539 H 0.14 0.07 0.15 -0.55 8.28 8.08 3hqwA1 THR 539 HA 0.04 0.21 0.41 -0.75 4.39 4.30 3hqwA1 THR 539 HB 0.03 -0.04 0.16 -0.04 4.32 4.43 3hqwA1 THR 539 HG23 0.03 0.06 0.06 -0.04 1.22 1.33 3hqwA1 ASP 540 H 0.02 0.18 0.17 -0.55 8.40 8.23 3hqwA1 ASP 540 HA 0.03 0.22 0.37 -0.75 4.63 4.49 3hqwA1 ASP 540 HB2 -0.00 -0.09 0.13 -0.04 2.71 2.71 3hqwA1 ASP 540 HB3 -0.01 0.09 0.05 -0.04 2.70 2.80 3hqwA1 LEU 541 H 0.02 0.05 -0.14 -0.55 8.37 7.76 3hqwA1 LEU 541 HA 0.00 0.13 0.41 -0.75 4.35 4.13 3hqwA1 LEU 541 HB2 0.00 -0.05 0.09 -0.04 1.64 1.64 3hqwA1 LEU 541 HB3 -0.01 0.05 -0.14 -0.04 1.64 1.50 3hqwA1 LEU 541 HG -0.02 0.00 0.03 -0.04 1.64 1.61 3hqwA1 LEU 541 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.84 3hqwA1 LEU 541 HD23 -0.08 0.01 0.02 -0.04 0.89 0.79 3hqwA1 GLU 542 H 0.05 0.02 -0.25 -0.55 8.60 7.88 3hqwA1 GLU 542 HA 0.03 0.05 0.46 -0.75 4.29 4.08 3hqwA1 GLU 542 HB2 0.16 0.02 0.09 -0.04 2.09 2.32 3hqwA1 GLU 542 HB3 0.11 0.08 -0.04 -0.04 1.99 2.10 3hqwA1 GLU 542 HG2 0.08 0.05 0.02 -0.04 2.34 2.45 3hqwA1 GLU 542 HG3 0.07 -0.10 0.03 -0.04 2.34 2.30 3hqwA1 ARG 543 H 0.07 0.53 -0.28 -0.55 8.46 8.23 3hqwA1 ARG 543 HA -0.00 0.03 0.28 -0.75 4.34 3.90 3hqwA1 ARG 543 HB2 0.05 0.09 0.03 -0.04 1.90 2.03 3hqwA1 ARG 543 HB3 0.04 0.01 -0.08 -0.04 1.80 1.73 3hqwA1 ARG 543 HG2 0.06 -0.08 -0.09 -0.04 1.67 1.52 3hqwA1 ARG 543 HG3 0.11 0.19 -0.19 -0.04 1.67 1.73 3hqwA1 ARG 543 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.16 3hqwA1 ARG 543 HD3 0.10 -0.00 -0.04 -0.04 3.22 3.23 3hqwA1 LYS 544 H 0.08 0.54 -0.09 -0.55 8.42 8.40 3hqwA1 LYS 544 HA 0.23 0.04 0.44 -0.75 4.32 4.27 3hqwA1 LYS 544 HB2 0.14 0.02 0.16 -0.04 1.87 2.15 3hqwA1 LYS 544 HB3 0.44 -0.05 -0.05 -0.04 1.79 2.09 3hqwA1 LYS 544 HG2 0.21 -0.01 -0.01 -0.04 1.46 1.61 3hqwA1 LYS 544 HG3 0.06 0.13 0.06 -0.04 1.46 1.66 3hqwA1 LYS 544 HD2 -0.05 -0.08 -0.05 -0.04 1.69 1.46 3hqwA1 LYS 544 HD3 -0.22 -0.02 -0.05 -0.04 1.68 1.35 3hqwA1 LYS 544 HE2 -0.83 0.09 -0.16 -0.04 2.99 2.06 3hqwA1 LYS 544 HE3 -0.23 0.06 -0.08 -0.04 2.99 2.69 3hqwA1 GLY 545 H 0.09 0.65 -0.15 -0.55 8.43 8.47 3hqwA1 GLY 545 HA2 0.16 -0.02 0.31 -0.51 4.01 3.95 3hqwA1 GLY 545 HA3 0.04 0.04 0.29 -0.51 4.01 3.88 3hqwA1 LEU 546 H 0.04 0.69 -0.16 -0.55 8.37 8.40 3hqwA1 LEU 546 HA 0.03 0.01 0.37 -0.75 4.35 4.00 3hqwA1 LEU 546 HB2 -0.05 0.10 0.07 -0.04 1.64 1.72 3hqwA1 LEU 546 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.46 3hqwA1 LEU 546 HG -0.05 0.12 0.03 -0.04 1.64 1.70 3hqwA1 LEU 546 HD13 -0.30 -0.02 -0.09 -0.04 0.93 0.49 3hqwA1 LEU 546 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.72 3hqwA1 LEU 547 H 0.10 0.55 -0.16 -0.55 8.37 8.32 3hqwA1 LEU 547 HA 0.15 0.04 0.43 -0.75 4.35 4.22 3hqwA1 LEU 547 HB2 0.13 0.09 0.13 -0.04 1.64 1.95 3hqwA1 LEU 547 HB3 0.12 -0.06 -0.02 -0.04 1.64 1.63 3hqwA1 LEU 547 HG 0.05 0.04 -0.02 -0.04 1.64 1.67 3hqwA1 LEU 547 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 3hqwA1 LEU 547 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.85 3hqwA1 ILE 548 H 0.25 0.59 -0.14 -0.55 8.25 8.41 3hqwA1 ILE 548 HA 0.33 0.01 0.47 -0.75 4.18 4.24 3hqwA1 ILE 548 HB 0.31 0.09 0.07 -0.04 1.89 2.33 3hqwA1 ILE 548 HG12 0.28 0.12 0.04 -0.04 1.49 1.89 3hqwA1 ILE 548 HG13 0.22 -0.06 -0.06 -0.04 1.21 1.26 3hqwA1 ILE 548 HG23 0.27 -0.02 -0.16 -0.04 0.93 0.99 3hqwA1 ILE 548 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.83 3hqwA1 ALA 549 H 0.17 0.69 -0.13 -0.55 8.40 8.59 3hqwA1 ALA 549 HA 0.19 -0.02 0.38 -0.75 4.34 4.14 3hqwA1 ALA 549 HB3 0.10 0.01 0.05 -0.04 1.41 1.53 3hqwA1 CYS 550 H 0.10 0.56 -0.29 -0.55 8.50 8.32 3hqwA1 CYS 550 HA -0.08 0.00 0.29 -0.75 4.58 4.04 3hqwA1 CYS 550 HB2 0.07 0.12 0.13 -0.04 2.97 3.25 3hqwA1 CYS 550 HB3 -0.06 -0.08 -0.21 -0.04 2.97 2.57 3hqwA1 LEU 551 H 0.10 0.46 -0.19 -0.55 8.37 8.19 3hqwA1 LEU 551 HA -0.11 0.01 0.31 -0.75 4.35 3.80 3hqwA1 LEU 551 HB2 -0.38 0.07 0.11 -0.04 1.64 1.40 3hqwA1 LEU 551 HB3 0.00 0.10 0.08 -0.04 1.64 1.79 3hqwA1 LEU 551 HG 0.08 -0.02 -0.07 -0.04 1.64 1.59 3hqwA1 LEU 551 HD13 -0.79 -0.02 -0.08 -0.04 0.93 -0.00 3hqwA1 LEU 551 HD23 -0.39 -0.01 -0.04 -0.04 0.89 0.40 3hqwA1 CYS 552 H 0.18 0.45 -0.39 -0.55 8.50 8.20 3hqwA1 CYS 552 HA 0.21 0.08 0.52 -0.75 4.58 4.64 3hqwA1 CYS 552 HB2 0.20 0.10 0.03 -0.04 2.97 3.25 3hqwA1 CYS 552 HB3 0.12 -0.06 0.08 -0.04 2.97 3.07 3hqwA1 HIS 553 H 0.36 0.40 -0.31 -0.55 8.41 8.31 3hqwA1 HIS 553 HA 0.10 0.00 0.03 -0.75 4.63 4.01 3hqwA1 HIS 553 HB2 0.10 -0.07 0.09 -0.04 3.26 3.35 3hqwA1 HIS 553 HB3 0.07 0.25 0.08 -0.04 3.20 3.56 3hqwA1 HIS 553 HD2 0.15 -0.05 -0.08 -0.04 6.97 6.94 3hqwA1 HIS 553 HE1 -0.35 -0.03 -0.12 -0.04 7.75 7.20 3hqwA1 ASP 554 H -0.22 0.16 -0.42 -0.55 8.40 7.37 3hqwA1 ASP 554 HA -1.20 0.16 0.80 -0.75 4.63 3.63 3hqwA1 ASP 554 HB2 -0.12 0.04 -0.06 -0.04 2.71 2.52 3hqwA1 ASP 554 HB3 0.00 -0.03 0.12 -0.04 2.70 2.75 3hqwA1 LEU 555 H -0.45 0.49 -0.12 -0.55 8.37 7.74 3hqwA1 LEU 555 HA -1.15 -0.01 0.39 -0.75 4.35 2.83 3hqwA1 LEU 555 HB2 -0.19 0.11 0.19 -0.04 1.64 1.71 3hqwA1 LEU 555 HB3 -0.25 -0.02 -0.05 -0.04 1.64 1.28 3hqwA1 LEU 555 HG -0.21 -0.03 0.08 -0.04 1.64 1.44 3hqwA1 LEU 555 HD13 -0.08 0.00 -0.06 -0.04 0.93 0.75 3hqwA1 LEU 555 HD23 -0.34 -0.02 -0.05 -0.04 0.89 0.44 3hqwA1 ASP 556 H -0.44 0.26 0.35 -0.55 8.40 8.02 3hqwA1 ASP 556 HA -0.06 0.11 0.38 -0.75 4.63 4.31 3hqwA1 ASP 556 HB2 -0.09 -0.02 -0.24 -0.04 2.71 2.32 3hqwA1 ASP 556 HB3 0.06 0.08 0.07 -0.04 2.70 2.86 3hqwA1 HIS 557 H -0.02 0.41 -0.08 -0.55 8.41 8.17 3hqwA1 HIS 557 HA 0.13 -0.03 0.49 -0.75 4.63 4.46 3hqwA1 HIS 557 HB2 -0.09 0.30 0.18 -0.04 3.26 3.61 3hqwA1 HIS 557 HB3 0.02 0.12 0.21 -0.04 3.20 3.51 3hqwA1 HIS 557 HD2 -0.01 0.09 0.04 -0.04 6.97 7.05 3hqwA1 HIS 557 HE1 -0.27 -0.06 -0.14 -0.04 7.75 7.24 3hqwA1 ARG 558 H -0.09 0.08 0.25 -0.55 8.46 8.15 3hqwA1 ARG 558 HA 0.05 0.24 0.78 -0.75 4.34 4.65 3hqwA1 ARG 558 HB2 0.11 -0.08 0.12 -0.04 1.90 2.01 3hqwA1 ARG 558 HB3 0.17 0.01 0.11 -0.04 1.80 2.05 3hqwA1 ARG 558 HG2 0.07 0.02 -0.00 -0.04 1.67 1.72 3hqwA1 ARG 558 HG3 0.05 0.20 -0.09 -0.04 1.67 1.79 3hqwA1 ARG 558 HD2 -0.05 -0.05 0.03 -0.04 3.22 3.11 3hqwA1 ARG 558 HD3 0.07 -0.03 0.01 -0.04 3.22 3.23 3hqwA1 GLY 559 H 0.61 0.06 -0.06 -0.55 8.43 8.50 3hqwA1 GLY 559 HA2 0.01 -0.05 0.28 -0.51 4.01 3.74 3hqwA1 GLY 559 HA3 -0.28 0.19 0.68 -0.51 4.01 4.09 3hqwA1 PHE 560 H -0.00 0.05 0.02 -0.55 8.34 7.86 3hqwA1 PHE 560 HA 0.05 0.19 0.93 -0.75 4.62 5.04 3hqwA1 PHE 560 HB2 0.01 -0.02 -0.02 -0.04 3.15 3.07 3hqwA1 PHE 560 HB3 0.14 -0.03 0.02 -0.04 3.06 3.14 3hqwA1 PHE 560 HD2 -0.16 -0.08 -0.04 -0.04 7.28 6.97 3hqwA1 PHE 560 HE2 -0.14 0.03 -0.10 -0.04 7.38 7.14 3hqwA1 PHE 560 HZ -0.08 0.02 -0.04 -0.04 7.32 7.17 3hqwA1 SER 561 H 0.25 0.15 0.15 -0.55 8.46 8.47 3hqwA1 SER 561 HA 0.11 0.17 0.57 -0.75 4.49 4.58 3hqwA1 SER 561 HB2 0.10 -0.02 0.20 -0.04 3.95 4.18 3hqwA1 SER 561 HB3 0.14 0.15 0.14 -0.04 3.93 4.32 3hqwA1 ASN 562 H 0.07 0.18 0.21 -0.55 8.53 8.45 3hqwA1 ASN 562 HA 0.02 0.13 0.60 -0.75 4.76 4.76 3hqwA1 ASN 562 HB2 0.05 0.01 0.18 -0.04 2.88 3.08 3hqwA1 ASN 562 HB3 0.04 0.11 0.08 -0.04 2.79 2.98 3hqwA1 ASN 562 HD21 0.03 0.03 0.04 -0.04 7.03 7.08 3hqwA1 ASN 562 HD22 0.05 0.06 0.12 -0.04 7.74 7.93 3hqwA1 SER 563 H 0.08 0.05 -0.10 -0.55 8.46 7.94 3hqwA1 SER 563 HA 0.04 0.15 0.40 -0.75 4.49 4.34 3hqwA1 SER 563 HB2 0.05 0.02 0.11 -0.04 3.95 4.09 3hqwA1 SER 563 HB3 0.08 -0.07 0.08 -0.04 3.93 3.98 3hqwA1 TYR 564 H 0.20 -0.01 -0.25 -0.55 8.29 7.67 3hqwA1 TYR 564 HA 0.03 0.13 0.40 -0.75 4.56 4.36 3hqwA1 TYR 564 HB2 0.07 -0.03 0.09 -0.04 3.06 3.15 3hqwA1 TYR 564 HB3 0.05 0.02 0.07 -0.04 2.98 3.08 3hqwA1 TYR 564 HD2 -0.19 -0.02 -0.10 -0.04 7.15 6.80 3hqwA1 TYR 564 HE2 -0.49 0.08 -0.16 -0.04 6.85 6.24 3hqwA1 LEU 565 H 0.05 0.37 -0.21 -0.55 8.37 8.05 3hqwA1 LEU 565 HA -0.16 0.04 0.37 -0.75 4.35 3.84 3hqwA1 LEU 565 HB2 -0.01 0.08 0.15 -0.04 1.64 1.82 3hqwA1 LEU 565 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.51 3hqwA1 LEU 565 HG -0.04 0.10 -0.03 -0.04 1.64 1.64 3hqwA1 LEU 565 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.69 3hqwA1 LEU 565 HD23 -0.45 -0.01 -0.01 -0.04 0.89 0.38 3hqwA1 GLN 566 H -0.00 0.44 -0.24 -0.55 8.47 8.12 3hqwA1 GLN 566 HA 0.01 0.04 0.43 -0.75 4.36 4.09 3hqwA1 GLN 566 HB2 0.02 -0.01 0.15 -0.04 2.15 2.26 3hqwA1 GLN 566 HB3 0.01 0.08 0.19 -0.04 2.02 2.25 3hqwA1 GLN 566 HG2 -0.00 0.03 -0.16 -0.04 2.40 2.23 3hqwA1 GLN 566 HG3 0.01 0.02 0.06 -0.04 2.39 2.43 3hqwA1 GLN 566 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 3hqwA1 GLN 566 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 3hqwA1 LYS 567 H -0.05 0.45 -0.04 -0.55 8.42 8.22 3hqwA1 LYS 567 HA -0.04 0.06 0.39 -0.75 4.32 3.97 3hqwA1 LYS 567 HB2 -0.06 0.00 0.12 -0.04 1.87 1.89 3hqwA1 LYS 567 HB3 -0.02 0.03 0.03 -0.04 1.79 1.78 3hqwA1 LYS 567 HG2 0.01 0.08 0.08 -0.04 1.46 1.58 3hqwA1 LYS 567 HG3 0.04 -0.08 -0.03 -0.04 1.46 1.34 3hqwA1 LYS 567 HD2 0.01 0.03 -0.01 -0.04 1.69 1.69 3hqwA1 LYS 567 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.66 3hqwA1 LYS 567 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.89 3hqwA1 LYS 567 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 3hqwA1 PHE 568 H -0.18 0.50 -0.18 -0.55 8.34 7.93 3hqwA1 PHE 568 HA -0.23 0.09 0.50 -0.75 4.62 4.22 3hqwA1 PHE 568 HB2 -0.96 0.02 0.06 -0.04 3.15 2.23 3hqwA1 PHE 568 HB3 -0.31 -0.07 0.05 -0.04 3.06 2.69 3hqwA1 PHE 568 HD2 -0.10 -0.02 -0.15 -0.04 7.28 6.96 3hqwA1 PHE 568 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 3hqwA1 PHE 568 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 3hqwA1 ASP 569 H -0.02 0.27 -0.54 -0.55 8.40 7.56 3hqwA1 ASP 569 HA -0.02 0.04 0.28 -0.75 4.63 4.18 3hqwA1 ASP 569 HB2 -0.13 0.05 -0.21 -0.04 2.71 2.38 3hqwA1 ASP 569 HB3 -0.16 0.09 0.33 -0.04 2.70 2.91 3hqwA1 HIS 570 H 0.21 0.45 0.04 -0.55 8.41 8.56 3hqwA1 HIS 570 HA 0.19 0.16 0.38 -0.75 4.63 4.61 3hqwA1 HIS 570 HB2 0.04 0.07 0.12 -0.04 3.26 3.45 3hqwA1 HIS 570 HB3 -0.00 -0.17 0.08 -0.04 3.20 3.06 3hqwA1 HIS 570 HD2 -0.19 0.06 0.01 -0.04 6.97 6.81 3hqwA1 HIS 570 HE1 -0.09 0.05 0.01 -0.04 7.75 7.67 3hqwA1 PRO 571 HA -0.08 0.12 0.44 -0.51 4.44 4.40 3hqwA1 PRO 571 HB2 -0.21 -0.00 0.03 -0.04 2.28 2.06 3hqwA1 PRO 571 HB3 -0.13 0.05 0.09 -0.04 2.02 2.00 3hqwA1 PRO 571 HG2 -0.25 0.04 0.09 -0.04 2.03 1.87 3hqwA1 PRO 571 HG3 -0.15 0.11 0.11 -0.04 2.03 2.05 3hqwA1 PRO 571 HD2 -1.30 0.05 0.21 -0.04 3.68 2.59 3hqwA1 PRO 571 HD3 -0.25 0.26 0.23 -0.04 3.65 3.85 3hqwA1 LEU 572 H 0.35 0.12 -0.27 -0.55 8.37 8.03 3hqwA1 LEU 572 HA -0.03 0.09 0.42 -0.75 4.35 4.08 3hqwA1 LEU 572 HB2 0.19 -0.04 -0.02 -0.04 1.64 1.73 3hqwA1 LEU 572 HB3 0.10 0.02 -0.09 -0.04 1.64 1.63 3hqwA1 LEU 572 HG 0.11 -0.02 -0.00 -0.04 1.64 1.69 3hqwA1 LEU 572 HD13 -0.29 0.01 -0.03 -0.04 0.93 0.58 3hqwA1 LEU 572 HD23 -0.21 0.02 -0.02 -0.04 0.89 0.64 3hqwA1 ALA 573 H 0.11 0.32 -0.37 -0.55 8.40 7.92 3hqwA1 ALA 573 HA 0.07 0.19 0.35 -0.75 4.34 4.19 3hqwA1 ALA 573 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 3hqwA1 ALA 574 H -0.01 0.25 -0.38 -0.55 8.40 7.71 3hqwA1 ALA 574 HA -0.02 0.08 0.57 -0.75 4.34 4.22 3hqwA1 ALA 574 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 3hqwA1 LEU 575 H -0.12 0.31 -0.18 -0.55 8.37 7.83 3hqwA1 LEU 575 HA -0.19 0.04 0.42 -0.75 4.35 3.86 3hqwA1 LEU 575 HB2 -0.27 0.00 0.08 -0.04 1.64 1.40 3hqwA1 LEU 575 HB3 -0.54 0.07 0.14 -0.04 1.64 1.26 3hqwA1 LEU 575 HG -1.57 -0.00 -0.15 -0.04 1.64 -0.13 3hqwA1 LEU 575 HD13 -0.22 -0.01 0.03 -0.04 0.93 0.70 3hqwA1 LEU 575 HD23 -0.32 -0.02 -0.04 -0.04 0.89 0.48 3hqwA1 TYR 576 H -0.03 0.56 -0.22 -0.55 8.29 8.05 3hqwA1 TYR 576 HA 0.03 0.10 0.79 -0.75 4.56 4.71 3hqwA1 TYR 576 HB2 0.02 -0.05 0.13 -0.04 3.06 3.12 3hqwA1 TYR 576 HB3 0.03 0.03 -0.03 -0.04 2.98 2.97 3hqwA1 TYR 576 HD2 0.04 0.03 -0.04 -0.04 7.15 7.13 3hqwA1 TYR 576 HE2 0.10 -0.01 -0.08 -0.04 6.85 6.82 3hqwA1 SER 577 H 0.09 0.16 -0.00 -0.55 8.46 8.15 3hqwA1 SER 577 HA 0.05 0.30 0.39 -0.75 4.49 4.47 3hqwA1 SER 577 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 3hqwA1 SER 577 HB3 0.03 0.11 0.06 -0.04 3.93 4.10 3hqwA1 THR 578 H 0.08 0.14 -0.13 -0.55 8.28 7.83 3hqwA1 THR 578 HA 0.04 0.15 0.92 -0.75 4.39 4.75 3hqwA1 THR 578 HB 0.04 -0.05 0.03 -0.04 4.32 4.30 3hqwA1 THR 578 HG23 0.04 0.02 -0.13 -0.04 1.22 1.10 3hqwA1 SER 579 H 0.04 0.12 0.13 -0.55 8.46 8.20 3hqwA1 SER 579 HA 0.03 -0.06 0.36 -0.75 4.49 4.07 3hqwA1 SER 579 HB2 0.00 0.19 -0.01 -0.04 3.95 4.10 3hqwA1 SER 579 HB3 0.01 -0.02 0.23 -0.04 3.93 4.10 3hqwA1 THR 580 H 0.03 0.06 -0.18 -0.55 8.28 7.65 3hqwA1 THR 580 HA 0.10 0.24 0.04 -0.75 4.39 4.01 3hqwA1 THR 580 HB 0.02 -0.24 0.10 -0.04 4.32 4.16 3hqwA1 THR 580 HG23 0.10 0.06 -0.31 -0.04 1.22 1.03 3hqwA1 MET 581 H -0.06 0.00 -0.04 -0.55 8.47 7.83 3hqwA1 MET 581 HA -0.17 0.12 0.31 -0.75 4.52 4.03 3hqwA1 MET 581 HB2 -0.14 -0.10 0.09 -0.04 2.15 1.96 3hqwA1 MET 581 HB3 -0.44 0.13 0.00 -0.04 2.03 1.68 3hqwA1 MET 581 HG2 -0.11 -0.12 -0.02 -0.04 2.63 2.34 3hqwA1 MET 581 HG3 -0.26 0.08 0.03 -0.04 2.56 2.37 3hqwA1 MET 581 HE3 -0.06 0.04 -0.01 -0.04 2.10 2.02 3hqwA1 GLU 582 H -0.12 -0.00 -0.40 -0.55 8.60 7.53 3hqwA1 GLU 582 HA -0.08 0.17 0.31 -0.75 4.29 3.93 3hqwA1 GLU 582 HB2 -0.01 0.01 0.11 -0.04 2.09 2.17 3hqwA1 GLU 582 HB3 0.05 0.09 -0.11 -0.04 1.99 1.98 3hqwA1 GLU 582 HG2 0.11 0.10 -0.03 -0.04 2.34 2.48 3hqwA1 GLU 582 HG3 0.18 0.12 -0.07 -0.04 2.34 2.53 3hqwA1 GLN 583 H -0.18 0.62 0.00 -0.55 8.47 8.37 3hqwA1 GLN 583 HA -0.15 0.00 0.51 -0.75 4.36 3.96 3hqwA1 GLN 583 HB2 -0.84 0.13 0.10 -0.04 2.15 1.49 3hqwA1 GLN 583 HB3 -0.99 -0.04 0.02 -0.04 2.02 0.96 3hqwA1 GLN 583 HG2 -0.12 -0.09 0.05 -0.04 2.40 2.20 3hqwA1 GLN 583 HG3 -0.11 0.25 0.08 -0.04 2.39 2.57 3hqwA1 GLN 583 HE21 0.12 -0.12 0.02 -0.04 6.97 6.95 3hqwA1 GLN 583 HE22 0.06 0.60 0.04 -0.04 7.69 8.34 3hqwA1 HIS 584 H -0.25 0.42 -0.26 -0.55 8.41 7.77 3hqwA1 HIS 584 HA -0.05 -0.02 0.46 -0.75 4.63 4.27 3hqwA1 HIS 584 HB2 0.09 -0.02 0.08 -0.04 3.26 3.37 3hqwA1 HIS 584 HB3 -0.19 0.13 0.17 -0.04 3.20 3.27 3hqwA1 HIS 584 HD2 -0.01 0.05 -0.06 -0.04 6.97 6.91 3hqwA1 HIS 584 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.71 3hqwA1 HIS 585 H -0.28 0.64 0.02 -0.55 8.41 8.24 3hqwA1 HIS 585 HA -0.20 0.10 0.33 -0.75 4.63 4.10 3hqwA1 HIS 585 HB2 0.03 0.04 0.13 -0.04 3.26 3.42 3hqwA1 HIS 585 HB3 -0.01 -0.00 -0.07 -0.04 3.20 3.07 3hqwA1 HIS 585 HD2 0.05 0.06 0.06 -0.04 6.97 7.09 3hqwA1 HIS 585 HE1 -0.07 -0.12 -0.25 -0.04 7.75 7.26 3hqwA1 PHE 586 H 0.15 0.53 -0.21 -0.55 8.34 8.26 3hqwA1 PHE 586 HA 0.04 0.03 0.44 -0.75 4.62 4.38 3hqwA1 PHE 586 HB2 0.01 0.02 0.10 -0.04 3.15 3.24 3hqwA1 PHE 586 HB3 -0.05 0.11 0.14 -0.04 3.06 3.23 3hqwA1 PHE 586 HD2 0.02 0.04 -0.08 -0.04 7.28 7.22 3hqwA1 PHE 586 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 3hqwA1 PHE 586 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 3hqwA1 SER 587 H -0.01 0.57 -0.11 -0.55 8.46 8.37 3hqwA1 SER 587 HA -0.15 -0.04 0.41 -0.75 4.49 3.95 3hqwA1 SER 587 HB2 0.14 0.02 0.12 -0.04 3.95 4.18 3hqwA1 SER 587 HB3 0.07 0.15 0.19 -0.04 3.93 4.30 3hqwA1 GLN 588 H -0.18 0.66 -0.19 -0.55 8.47 8.22 3hqwA1 GLN 588 HA -0.11 -0.03 0.39 -0.75 4.36 3.86 3hqwA1 GLN 588 HB2 -0.19 0.21 0.11 -0.04 2.15 2.24 3hqwA1 GLN 588 HB3 -0.17 -0.06 -0.03 -0.04 2.02 1.72 3hqwA1 GLN 588 HG2 -0.52 0.01 0.00 -0.04 2.40 1.86 3hqwA1 GLN 588 HG3 -0.55 0.07 -0.15 -0.04 2.39 1.73 3hqwA1 GLN 588 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.91 3hqwA1 GLN 588 HE22 0.02 -0.03 -0.07 -0.04 7.69 7.57 3hqwA1 THR 589 H -0.11 0.51 -0.19 -0.55 8.28 7.93 3hqwA1 THR 589 HA 0.01 0.01 0.45 -0.75 4.39 4.11 3hqwA1 THR 589 HB -0.13 0.12 0.17 -0.04 4.32 4.44 3hqwA1 THR 589 HG23 0.20 -0.04 -0.10 -0.04 1.22 1.25 3hqwA1 VAL 590 H -0.33 0.60 -0.11 -0.55 8.24 7.86 3hqwA1 VAL 590 HA -0.04 -0.03 0.37 -0.75 4.13 3.67 3hqwA1 VAL 590 HB -0.24 0.15 0.14 -0.04 2.12 2.13 3hqwA1 VAL 590 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.79 3hqwA1 VAL 590 HG23 -0.67 0.02 0.01 -0.04 0.95 0.28 3hqwA1 SER 591 H -0.08 0.56 -0.17 -0.55 8.46 8.23 3hqwA1 SER 591 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 3hqwA1 SER 591 HB2 -0.05 0.12 0.14 -0.04 3.95 4.11 3hqwA1 SER 591 HB3 -0.03 -0.06 -0.01 -0.04 3.93 3.79 3hqwA1 ILE 592 H -0.03 0.57 -0.23 -0.55 8.25 8.01 3hqwA1 ILE 592 HA -0.12 -0.00 0.46 -0.75 4.18 3.76 3hqwA1 ILE 592 HB -0.01 0.13 0.15 -0.04 1.89 2.12 3hqwA1 ILE 592 HG12 -0.16 -0.06 -0.04 -0.04 1.49 1.19 3hqwA1 ILE 592 HG13 -0.11 0.08 0.04 -0.04 1.21 1.18 3hqwA1 ILE 592 HG23 -0.15 -0.02 -0.11 -0.04 0.93 0.60 3hqwA1 ILE 592 HD13 -0.19 -0.02 -0.12 -0.04 0.88 0.51 3hqwA1 LEU 593 H 0.14 0.56 -0.11 -0.55 8.37 8.41 3hqwA1 LEU 593 HA 0.27 0.08 0.32 -0.75 4.35 4.27 3hqwA1 LEU 593 HB2 0.16 0.15 0.12 -0.04 1.64 2.04 3hqwA1 LEU 593 HB3 0.25 -0.14 -0.02 -0.04 1.64 1.69 3hqwA1 LEU 593 HG 0.32 0.14 0.04 -0.04 1.64 2.10 3hqwA1 LEU 593 HD13 0.22 -0.03 -0.08 -0.04 0.93 1.00 3hqwA1 LEU 593 HD23 -0.13 -0.01 0.07 -0.04 0.89 0.78 3hqwA1 GLN 594 H 0.06 0.35 -0.61 -0.55 8.47 7.73 3hqwA1 GLN 594 HA 0.08 0.02 0.54 -0.75 4.36 4.25 3hqwA1 GLN 594 HB2 0.03 0.15 0.06 -0.04 2.15 2.35 3hqwA1 GLN 594 HB3 0.03 -0.10 0.04 -0.04 2.02 1.96 3hqwA1 GLN 594 HG2 0.06 -0.08 -0.04 -0.04 2.40 2.31 3hqwA1 GLN 594 HG3 0.11 0.02 -0.13 -0.04 2.39 2.34 3hqwA1 GLN 594 HE21 0.06 -0.03 -0.07 -0.04 6.97 6.89 3hqwA1 GLN 594 HE22 0.10 -0.04 -0.07 -0.04 7.69 7.65 3hqwA1 LEU 595 H -0.02 0.37 -0.27 -0.55 8.37 7.91 3hqwA1 LEU 595 HA -0.03 -0.02 0.55 -0.75 4.35 4.10 3hqwA1 LEU 595 HB2 -0.56 0.12 0.06 -0.04 1.64 1.22 3hqwA1 LEU 595 HB3 -0.27 -0.04 0.03 -0.04 1.64 1.33 3hqwA1 LEU 595 HG -0.16 0.22 0.14 -0.04 1.64 1.80 3hqwA1 LEU 595 HD13 -0.41 -0.01 0.02 -0.04 0.93 0.49 3hqwA1 LEU 595 HD23 -0.09 -0.03 0.01 -0.04 0.89 0.73 3hqwA1 GLU 596 H 0.05 0.09 0.14 -0.55 8.60 8.33 3hqwA1 GLU 596 HA 0.08 0.01 0.43 -0.75 4.29 4.06 3hqwA1 GLU 596 HB2 0.05 0.02 0.16 -0.04 2.09 2.28 3hqwA1 GLU 596 HB3 0.08 0.01 0.07 -0.04 1.99 2.10 3hqwA1 GLU 596 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.31 3hqwA1 GLU 596 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 3hqwA1 GLY 597 H 0.08 0.10 0.19 -0.55 8.43 8.26 3hqwA1 GLY 597 HA2 0.04 -0.04 0.32 -0.51 4.01 3.81 3hqwA1 GLY 597 HA3 0.02 0.07 0.36 -0.51 4.01 3.96 3hqwA1 HIS 598 H 0.23 0.50 -0.28 -0.55 8.41 8.31 3hqwA1 HIS 598 HA 0.10 0.15 0.81 -0.75 4.63 4.93 3hqwA1 HIS 598 HB2 0.10 0.24 -0.06 -0.04 3.26 3.50 3hqwA1 HIS 598 HB3 0.23 -0.06 0.06 -0.04 3.20 3.39 3hqwA1 HIS 598 HD2 0.03 -0.06 -0.08 -0.04 6.97 6.81 3hqwA1 HIS 598 HE1 0.00 -0.05 -0.08 -0.04 7.75 7.57 3hqwA1 ASN 599 H 0.11 0.01 -0.09 -0.55 8.53 8.01 3hqwA1 ASN 599 HA 0.10 0.20 0.65 -0.75 4.76 4.96 3hqwA1 ASN 599 HB2 0.11 0.24 0.13 -0.04 2.88 3.32 3hqwA1 ASN 599 HB3 0.08 -0.09 0.20 -0.04 2.79 2.93 3hqwA1 ASN 599 HD21 -0.01 0.03 -0.17 -0.04 7.03 6.84 3hqwA1 ASN 599 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 3hqwA1 ILE 600 H -0.25 0.50 0.19 -0.55 8.25 8.14 3hqwA1 ILE 600 HA -0.03 0.00 0.28 -0.75 4.18 3.68 3hqwA1 ILE 600 HB -0.42 -0.03 0.06 -0.04 1.89 1.45 3hqwA1 ILE 600 HG12 -1.02 0.10 0.09 -0.04 1.49 0.63 3hqwA1 ILE 600 HG13 -1.58 -0.03 -0.19 -0.04 1.21 -0.64 3hqwA1 ILE 600 HG23 -0.39 0.05 -0.11 -0.04 0.93 0.44 3hqwA1 ILE 600 HD13 -1.18 0.01 -0.05 -0.04 0.88 -0.38 3hqwA1 PHE 601 H 0.04 0.11 -0.44 -0.55 8.34 7.50 3hqwA1 PHE 601 HA 0.14 0.21 0.82 -0.75 4.62 5.03 3hqwA1 PHE 601 HB2 0.34 0.05 -0.00 -0.04 3.15 3.50 3hqwA1 PHE 601 HB3 0.21 -0.05 0.13 -0.04 3.06 3.32 3hqwA1 PHE 601 HD2 0.03 0.04 -0.05 -0.04 7.28 7.26 3hqwA1 PHE 601 HE2 0.11 0.03 -0.11 -0.04 7.38 7.37 3hqwA1 PHE 601 HZ 0.08 0.05 -0.14 -0.04 7.32 7.27 3hqwA1 SER 602 H 0.14 0.40 -0.29 -0.55 8.46 8.17 3hqwA1 SER 602 HA 0.10 0.07 0.21 -0.75 4.49 4.12 3hqwA1 SER 602 HB2 0.04 -0.02 0.07 -0.04 3.95 4.00 3hqwA1 SER 602 HB3 0.07 0.07 0.14 -0.04 3.93 4.16 3hqwA1 THR 603 H 0.10 0.07 -0.32 -0.55 8.28 7.57 3hqwA1 THR 603 HA 0.04 0.14 0.62 -0.75 4.39 4.43 3hqwA1 THR 603 HB 0.02 -0.00 0.08 -0.04 4.32 4.37 3hqwA1 THR 603 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.14 3hqwA1 LEU 604 H 0.14 0.29 -0.31 -0.55 8.37 7.95 3hqwA1 LEU 604 HA 0.05 0.02 0.65 -0.75 4.35 4.32 3hqwA1 LEU 604 HB2 0.19 0.17 0.01 -0.04 1.64 1.97 3hqwA1 LEU 604 HB3 0.07 -0.18 -0.01 -0.04 1.64 1.48 3hqwA1 LEU 604 HG 0.19 -0.00 0.02 -0.04 1.64 1.82 3hqwA1 LEU 604 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 3hqwA1 LEU 604 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 3hqwA1 SER 605 H 0.04 0.04 0.15 -0.55 8.46 8.15 3hqwA1 SER 605 HA 0.03 0.21 0.55 -0.75 4.49 4.53 3hqwA1 SER 605 HB2 0.02 -0.01 0.17 -0.04 3.95 4.10 3hqwA1 SER 605 HB3 0.02 0.15 0.17 -0.04 3.93 4.22 3hqwA1 SER 606 H 0.03 0.20 0.16 -0.55 8.46 8.30 3hqwA1 SER 606 HA 0.05 0.17 0.44 -0.75 4.49 4.38 3hqwA1 SER 606 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 3hqwA1 SER 606 HB3 0.03 0.05 0.02 -0.04 3.93 3.99 3hqwA1 SER 607 H 0.04 0.08 -0.14 -0.55 8.46 7.90 3hqwA1 SER 607 HA 0.05 0.14 0.45 -0.75 4.49 4.37 3hqwA1 SER 607 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 3hqwA1 SER 607 HB3 0.02 0.06 -0.01 -0.04 3.93 3.96 3hqwA1 GLU 608 H 0.04 0.05 -0.21 -0.55 8.60 7.93 3hqwA1 GLU 608 HA -0.01 0.06 0.47 -0.75 4.29 4.06 3hqwA1 GLU 608 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 3hqwA1 GLU 608 HB3 -0.01 0.04 0.00 -0.04 1.99 1.98 3hqwA1 GLU 608 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 3hqwA1 GLU 608 HG3 0.01 -0.06 0.06 -0.04 2.34 2.32 3hqwA1 TYR 609 H 0.15 0.61 -0.26 -0.55 8.29 8.24 3hqwA1 TYR 609 HA -0.11 0.02 0.48 -0.75 4.56 4.19 3hqwA1 TYR 609 HB2 0.04 0.14 -0.00 -0.04 3.06 3.19 3hqwA1 TYR 609 HB3 0.02 0.09 0.11 -0.04 2.98 3.16 3hqwA1 TYR 609 HD2 0.11 0.04 -0.16 -0.04 7.15 7.10 3hqwA1 TYR 609 HE2 0.16 -0.03 -0.10 -0.04 6.85 6.85 3hqwA1 GLU 610 H 0.15 0.53 -0.13 -0.55 8.60 8.61 3hqwA1 GLU 610 HA 0.07 0.04 0.37 -0.75 4.29 4.02 3hqwA1 GLU 610 HB2 0.05 0.11 0.14 -0.04 2.09 2.35 3hqwA1 GLU 610 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 3hqwA1 GLU 610 HG2 0.12 -0.02 0.02 -0.04 2.34 2.42 3hqwA1 GLU 610 HG3 0.15 0.17 0.10 -0.04 2.34 2.73 3hqwA1 GLN 611 H -0.01 0.40 -0.31 -0.55 8.47 8.00 3hqwA1 GLN 611 HA -0.02 0.03 0.36 -0.75 4.36 3.97 3hqwA1 GLN 611 HB2 -0.01 0.06 0.11 -0.04 2.15 2.27 3hqwA1 GLN 611 HB3 -0.04 0.06 0.19 -0.04 2.02 2.19 3hqwA1 GLN 611 HG2 -0.03 -0.03 -0.21 -0.04 2.40 2.10 3hqwA1 GLN 611 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 3hqwA1 GLN 611 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 3hqwA1 GLN 611 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 3hqwA1 VAL 612 H -0.18 0.65 -0.06 -0.55 8.24 8.10 3hqwA1 VAL 612 HA -0.14 -0.01 0.40 -0.75 4.13 3.63 3hqwA1 VAL 612 HB -0.31 0.01 0.12 -0.04 2.12 1.90 3hqwA1 VAL 612 HG13 -1.04 0.03 0.00 -0.04 0.97 -0.07 3hqwA1 VAL 612 HG23 -0.26 0.00 0.03 -0.04 0.95 0.67 3hqwA1 LEU 613 H -0.27 0.57 -0.20 -0.55 8.37 7.93 3hqwA1 LEU 613 HA -0.01 0.04 0.48 -0.75 4.35 4.10 3hqwA1 LEU 613 HB2 -0.13 0.13 0.12 -0.04 1.64 1.72 3hqwA1 LEU 613 HB3 0.15 -0.03 -0.05 -0.04 1.64 1.67 3hqwA1 LEU 613 HG -0.19 -0.00 -0.03 -0.04 1.64 1.38 3hqwA1 LEU 613 HD13 0.12 -0.00 -0.02 -0.04 0.93 0.99 3hqwA1 LEU 613 HD23 -0.64 0.03 -0.05 -0.04 0.89 0.18 3hqwA1 GLU 614 H -0.05 0.48 -0.28 -0.55 8.60 8.20 3hqwA1 GLU 614 HA -0.09 0.03 0.60 -0.75 4.29 4.07 3hqwA1 GLU 614 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 3hqwA1 GLU 614 HB3 -0.03 0.12 0.13 -0.04 1.99 2.16 3hqwA1 GLU 614 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 3hqwA1 GLU 614 HG3 -0.05 -0.05 -0.08 -0.04 2.34 2.12 3hqwA1 ILE 615 H -0.05 0.48 -0.07 -0.55 8.25 8.07 3hqwA1 ILE 615 HA -0.02 0.01 0.44 -0.75 4.18 3.85 3hqwA1 ILE 615 HB -0.04 0.14 0.17 -0.04 1.89 2.12 3hqwA1 ILE 615 HG12 0.00 -0.03 0.00 -0.04 1.49 1.42 3hqwA1 ILE 615 HG13 -0.03 0.16 0.04 -0.04 1.21 1.35 3hqwA1 ILE 615 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.74 3hqwA1 ILE 615 HD13 -0.01 -0.04 -0.15 -0.04 0.88 0.63 3hqwA1 ILE 616 H -0.01 0.53 -0.24 -0.55 8.25 7.98 3hqwA1 ILE 616 HA 0.07 0.04 0.30 -0.75 4.18 3.83 3hqwA1 ILE 616 HB 0.17 0.07 0.17 -0.04 1.89 2.26 3hqwA1 ILE 616 HG12 0.16 0.09 0.05 -0.04 1.49 1.75 3hqwA1 ILE 616 HG13 0.05 -0.02 0.07 -0.04 1.21 1.28 3hqwA1 ILE 616 HG23 0.31 -0.01 -0.15 -0.04 0.93 1.03 3hqwA1 ILE 616 HD13 0.18 -0.03 -0.11 -0.04 0.88 0.88 3hqwA1 ARG 617 H -0.16 0.58 -0.12 -0.55 8.46 8.21 3hqwA1 ARG 617 HA -0.74 0.01 0.38 -0.75 4.34 3.24 3hqwA1 ARG 617 HB2 -1.17 0.12 0.15 -0.04 1.90 0.96 3hqwA1 ARG 617 HB3 -0.40 0.03 0.15 -0.04 1.80 1.54 3hqwA1 ARG 617 HG2 -0.46 -0.05 -0.13 -0.04 1.67 0.99 3hqwA1 ARG 617 HG3 -1.49 -0.01 0.03 -0.04 1.67 0.16 3hqwA1 ARG 617 HD2 -0.22 -0.02 -0.03 -0.04 3.22 2.90 3hqwA1 ARG 617 HD3 -0.35 0.01 -0.02 -0.04 3.22 2.82 3hqwA1 LYS 618 H -0.13 0.63 -0.15 -0.55 8.42 8.21 3hqwA1 LYS 618 HA -0.08 -0.03 0.33 -0.75 4.32 3.79 3hqwA1 LYS 618 HB2 -0.04 0.13 0.13 -0.04 1.87 2.05 3hqwA1 LYS 618 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.66 3hqwA1 LYS 618 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.32 3hqwA1 LYS 618 HG3 -0.07 0.07 0.06 -0.04 1.46 1.48 3hqwA1 LYS 618 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 3hqwA1 LYS 618 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.57 3hqwA1 LYS 618 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3hqwA1 LYS 618 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.88 3hqwA1 ALA 619 H -0.02 0.54 -0.25 -0.55 8.40 8.12 3hqwA1 ALA 619 HA 0.00 -0.00 0.33 -0.75 4.34 3.91 3hqwA1 ALA 619 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 3hqwA1 ILE 620 H 0.04 0.66 -0.09 -0.55 8.25 8.30 3hqwA1 ILE 620 HA 0.16 0.05 0.43 -0.75 4.18 4.06 3hqwA1 ILE 620 HB 0.12 0.05 0.14 -0.04 1.89 2.15 3hqwA1 ILE 620 HG12 0.22 0.02 -0.03 -0.04 1.49 1.67 3hqwA1 ILE 620 HG13 0.17 0.10 0.05 -0.04 1.21 1.49 3hqwA1 ILE 620 HG23 0.22 -0.02 -0.09 -0.04 0.93 1.00 3hqwA1 ILE 620 HD13 0.29 -0.02 -0.18 -0.04 0.88 0.94 3hqwA1 ILE 621 H -0.01 0.63 -0.07 -0.55 8.25 8.25 3hqwA1 ILE 621 HA 0.03 -0.08 0.40 -0.75 4.18 3.77 3hqwA1 ILE 621 HB -0.03 0.14 0.12 -0.04 1.89 2.07 3hqwA1 ILE 621 HG12 -0.11 0.26 0.05 -0.04 1.49 1.64 3hqwA1 ILE 621 HG13 -0.08 -0.06 -0.04 -0.04 1.21 0.99 3hqwA1 ILE 621 HG23 -0.00 -0.04 -0.07 -0.04 0.93 0.78 3hqwA1 ILE 621 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.62 3hqwA1 ALA 622 H 0.02 0.51 -0.35 -0.55 8.40 8.03 3hqwA1 ALA 622 HA 0.04 -0.07 0.28 -0.75 4.34 3.84 3hqwA1 ALA 622 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 3hqwA1 THR 623 H 0.10 0.45 -0.45 -0.55 8.28 7.83 3hqwA1 THR 623 HA 0.09 0.07 0.50 -0.75 4.39 4.29 3hqwA1 THR 623 HB 0.27 -0.11 0.11 -0.04 4.32 4.55 3hqwA1 THR 623 HG23 0.07 0.06 -0.02 -0.04 1.22 1.29 3hqwA1 ASP 624 H 0.10 0.61 -0.28 -0.55 8.40 8.28 3hqwA1 ASP 624 HA 0.12 -0.04 0.71 -0.75 4.63 4.67 3hqwA1 ASP 624 HB2 0.07 0.03 0.20 -0.04 2.71 2.97 3hqwA1 ASP 624 HB3 0.07 0.17 0.24 -0.04 2.70 3.15 3hqwA1 LEU 625 H 0.14 0.21 0.15 -0.55 8.37 8.33 3hqwA1 LEU 625 HA 0.09 0.17 0.33 -0.75 4.35 4.18 3hqwA1 LEU 625 HB2 0.13 0.12 0.13 -0.04 1.64 1.98 3hqwA1 LEU 625 HB3 0.19 -0.07 0.06 -0.04 1.64 1.78 3hqwA1 LEU 625 HG 0.10 -0.05 0.03 -0.04 1.64 1.67 3hqwA1 LEU 625 HD13 -0.20 0.02 0.03 -0.04 0.93 0.75 3hqwA1 LEU 625 HD23 0.20 0.00 -0.01 -0.04 0.89 1.05 3hqwA1 ALA 626 H 0.16 0.02 -0.31 -0.55 8.40 7.72 3hqwA1 ALA 626 HA 0.33 0.08 0.44 -0.75 4.34 4.43 3hqwA1 ALA 626 HB3 0.12 -0.00 0.06 -0.04 1.41 1.55 3hqwA1 LEU 627 H 0.12 0.47 -0.29 -0.55 8.37 8.12 3hqwA1 LEU 627 HA 0.08 0.03 0.49 -0.75 4.35 4.20 3hqwA1 LEU 627 HB2 0.07 0.31 0.07 -0.04 1.64 2.05 3hqwA1 LEU 627 HB3 0.04 -0.04 0.04 -0.04 1.64 1.63 3hqwA1 LEU 627 HG 0.07 -0.15 0.02 -0.04 1.64 1.54 3hqwA1 LEU 627 HD13 0.04 0.05 -0.04 -0.04 0.93 0.93 3hqwA1 LEU 627 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.84 3hqwA1 TYR 628 H 0.12 0.37 -0.28 -0.55 8.29 7.96 3hqwA1 TYR 628 HA -0.12 0.05 0.28 -0.75 4.56 4.02 3hqwA1 TYR 628 HB2 -0.19 0.06 0.09 -0.04 3.06 2.98 3hqwA1 TYR 628 HB3 -0.39 0.19 0.19 -0.04 2.98 2.93 3hqwA1 TYR 628 HD2 -1.02 0.01 -0.02 -0.04 7.15 6.08 3hqwA1 TYR 628 HE2 -0.37 0.06 0.02 -0.04 6.85 6.51 3hqwA1 PHE 629 H 0.04 0.26 -0.25 -0.55 8.34 7.84 3hqwA1 PHE 629 HA -0.51 0.10 0.24 -0.75 4.62 3.70 3hqwA1 PHE 629 HB2 -0.04 0.02 0.13 -0.04 3.15 3.23 3hqwA1 PHE 629 HB3 -0.07 0.02 0.06 -0.04 3.06 3.03 3hqwA1 PHE 629 HD2 0.07 0.10 0.07 -0.04 7.28 7.48 3hqwA1 PHE 629 HE2 0.12 0.00 -0.08 -0.04 7.38 7.38 3hqwA1 PHE 629 HZ 0.11 -0.05 -0.04 -0.04 7.32 7.30 3hqwA1 GLY 630 H 0.05 0.19 -0.13 -0.55 8.43 7.99 3hqwA1 GLY 630 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 3hqwA1 GLY 630 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 3hqwA1 ASN 631 H -0.12 0.45 -0.17 -0.55 8.53 8.15 3hqwA1 ASN 631 HA -0.07 -0.01 0.43 -0.75 4.76 4.36 3hqwA1 ASN 631 HB2 -0.05 0.07 0.09 -0.04 2.88 2.95 3hqwA1 ASN 631 HB3 -0.13 0.09 0.10 -0.04 2.79 2.81 3hqwA1 ASN 631 HD21 -0.02 0.31 0.08 -0.04 7.03 7.36 3hqwA1 ASN 631 HD22 -0.02 0.01 -0.14 -0.04 7.74 7.56 3hqwA1 ARG 632 H -0.44 0.79 -0.02 -0.55 8.46 8.24 3hqwA1 ARG 632 HA -0.16 0.00 0.42 -0.75 4.34 3.84 3hqwA1 ARG 632 HB2 -0.80 0.03 0.10 -0.04 1.90 1.20 3hqwA1 ARG 632 HB3 -0.58 0.09 0.08 -0.04 1.80 1.36 3hqwA1 ARG 632 HG2 -0.10 -0.07 0.05 -0.04 1.67 1.50 3hqwA1 ARG 632 HG3 -0.02 0.01 -0.10 -0.04 1.67 1.51 3hqwA1 ARG 632 HD2 -0.09 0.04 -0.12 -0.04 3.22 3.01 3hqwA1 ARG 632 HD3 -0.11 -0.02 -0.38 -0.04 3.22 2.68 3hqwA1 LYS 633 H -0.17 0.51 -0.18 -0.55 8.42 8.03 3hqwA1 LYS 633 HA -0.06 0.02 0.45 -0.75 4.32 3.98 3hqwA1 LYS 633 HB2 -0.05 0.07 0.14 -0.04 1.87 1.99 3hqwA1 LYS 633 HB3 -0.05 0.11 0.17 -0.04 1.79 1.97 3hqwA1 LYS 633 HG2 -0.03 -0.02 -0.16 -0.04 1.46 1.21 3hqwA1 LYS 633 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 3hqwA1 LYS 633 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 3hqwA1 LYS 633 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 3hqwA1 LYS 633 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3hqwA1 LYS 633 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3hqwA1 GLN 634 H -0.07 0.50 -0.18 -0.55 8.47 8.17 3hqwA1 GLN 634 HA -0.04 0.01 0.39 -0.75 4.36 3.97 3hqwA1 GLN 634 HB2 -0.07 0.13 0.17 -0.04 2.15 2.35 3hqwA1 GLN 634 HB3 -0.07 -0.08 0.01 -0.04 2.02 1.84 3hqwA1 GLN 634 HG2 -0.04 0.23 0.10 -0.04 2.40 2.65 3hqwA1 GLN 634 HG3 -0.04 -0.05 0.01 -0.04 2.39 2.27 3hqwA1 GLN 634 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.87 3hqwA1 GLN 634 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.64 3hqwA1 LEU 635 H -0.08 0.60 -0.07 -0.55 8.37 8.28 3hqwA1 LEU 635 HA -0.07 -0.04 0.38 -0.75 4.35 3.88 3hqwA1 LEU 635 HB2 -0.07 0.11 0.14 -0.04 1.64 1.79 3hqwA1 LEU 635 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.53 3hqwA1 LEU 635 HG -0.07 0.03 -0.00 -0.04 1.64 1.57 3hqwA1 LEU 635 HD13 -0.03 0.02 -0.20 -0.04 0.93 0.67 3hqwA1 LEU 635 HD23 -0.05 -0.03 -0.07 -0.04 0.89 0.70 3hqwA1 GLU 636 H -0.04 0.62 -0.20 -0.55 8.60 8.44 3hqwA1 GLU 636 HA 0.03 0.02 0.40 -0.75 4.29 3.98 3hqwA1 GLU 636 HB2 -0.04 0.07 0.12 -0.04 2.09 2.20 3hqwA1 GLU 636 HB3 -0.02 0.09 0.14 -0.04 1.99 2.17 3hqwA1 GLU 636 HG2 -0.00 -0.00 -0.00 -0.04 2.34 2.29 3hqwA1 GLU 636 HG3 0.03 -0.03 -0.08 -0.04 2.34 2.22 3hqwA1 GLU 637 H -0.01 0.48 -0.19 -0.55 8.60 8.33 3hqwA1 GLU 637 HA 0.02 0.03 0.49 -0.75 4.29 4.07 3hqwA1 GLU 637 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 3hqwA1 GLU 637 HB3 -0.02 0.11 0.14 -0.04 1.99 2.18 3hqwA1 GLU 637 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 3hqwA1 GLU 637 HG3 -0.00 -0.04 -0.10 -0.04 2.34 2.15 3hqwA1 MET 638 H -0.02 0.54 -0.15 -0.55 8.47 8.30 3hqwA1 MET 638 HA -0.01 -0.01 0.40 -0.75 4.52 4.15 3hqwA1 MET 638 HB2 -0.05 0.18 0.13 -0.04 2.15 2.38 3hqwA1 MET 638 HB3 -0.04 -0.14 -0.07 -0.04 2.03 1.74 3hqwA1 MET 638 HG2 -0.12 -0.04 -0.08 -0.04 2.63 2.34 3hqwA1 MET 638 HG3 -0.11 0.19 0.02 -0.04 2.56 2.62 3hqwA1 MET 638 HE3 -0.28 -0.01 -0.09 -0.04 2.10 1.67 3hqwA1 TYR 639 H 0.13 0.55 -0.19 -0.55 8.29 8.22 3hqwA1 TYR 639 HA -0.01 0.01 0.50 -0.75 4.56 4.31 3hqwA1 TYR 639 HB2 -0.02 0.04 0.09 -0.04 3.06 3.13 3hqwA1 TYR 639 HB3 -0.01 0.10 0.15 -0.04 2.98 3.18 3hqwA1 TYR 639 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 3hqwA1 TYR 639 HE2 -0.00 0.09 -0.03 -0.04 6.85 6.88 3hqwA1 GLN 640 H 0.10 0.52 -0.07 -0.55 8.47 8.48 3hqwA1 GLN 640 HA -0.00 0.03 0.35 -0.75 4.36 3.98 3hqwA1 GLN 640 HB2 0.03 0.07 0.19 -0.04 2.15 2.40 3hqwA1 GLN 640 HB3 0.02 -0.06 0.04 -0.04 2.02 1.97 3hqwA1 GLN 640 HG2 0.12 0.14 0.11 -0.04 2.40 2.72 3hqwA1 GLN 640 HG3 0.05 -0.07 0.00 -0.04 2.39 2.33 3hqwA1 GLN 640 HE21 0.07 -0.03 -0.00 -0.04 6.97 6.97 3hqwA1 GLN 640 HE22 0.08 0.00 -0.00 -0.04 7.69 7.73 3hqwA1 THR 641 H -0.01 0.36 -0.31 -0.55 8.28 7.77 3hqwA1 THR 641 HA -0.03 0.14 0.63 -0.75 4.39 4.37 3hqwA1 THR 641 HB -0.01 -0.04 0.13 -0.04 4.32 4.36 3hqwA1 THR 641 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.20 3hqwA1 GLY 642 H -0.10 0.35 -0.42 -0.55 8.43 7.70 3hqwA1 GLY 642 HA2 -0.12 0.05 0.35 -0.51 4.01 3.79 3hqwA1 GLY 642 HA3 -0.07 0.02 0.46 -0.51 4.01 3.92 3hqwA1 SER 643 H -0.01 0.35 -0.08 -0.55 8.46 8.18 3hqwA1 SER 643 HA 0.03 0.21 0.69 -0.75 4.49 4.66 3hqwA1 SER 643 HB2 0.08 -0.08 0.08 -0.04 3.95 3.99 3hqwA1 SER 643 HB3 0.03 0.07 -0.07 -0.04 3.93 3.91 3hqwA1 LEU 644 H 0.03 0.25 -0.15 -0.55 8.37 7.95 3hqwA1 LEU 644 HA 0.19 -0.05 0.42 -0.75 4.35 4.16 3hqwA1 LEU 644 HB2 0.05 -0.01 -0.09 -0.04 1.64 1.54 3hqwA1 LEU 644 HB3 0.06 0.07 -0.01 -0.04 1.64 1.73 3hqwA1 LEU 644 HG 0.07 -0.06 -0.31 -0.04 1.64 1.30 3hqwA1 LEU 644 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3hqwA1 LEU 644 HD23 0.07 0.03 -0.08 -0.04 0.89 0.87 3hqwA1 ASN 645 H 0.59 0.11 0.14 -0.55 8.53 8.82 3hqwA1 ASN 645 HA -0.02 0.22 0.87 -0.75 4.76 5.07 3hqwA1 ASN 645 HB2 -0.04 0.22 -0.06 -0.04 2.88 2.96 3hqwA1 ASN 645 HB3 -0.28 -0.08 0.23 -0.04 2.79 2.62 3hqwA1 ASN 645 HD21 0.00 0.02 -0.06 -0.04 7.03 6.96 3hqwA1 ASN 645 HD22 -0.10 0.05 0.01 -0.04 7.74 7.65 3hqwA1 LEU 646 H -0.15 0.30 0.05 -0.55 8.37 8.02 3hqwA1 LEU 646 HA -0.04 0.06 0.31 -0.75 4.35 3.93 3hqwA1 LEU 646 HB2 -0.34 0.03 0.06 -0.04 1.64 1.34 3hqwA1 LEU 646 HB3 -0.19 0.04 0.09 -0.04 1.64 1.53 3hqwA1 LEU 646 HG -0.09 0.00 -0.00 -0.04 1.64 1.50 3hqwA1 LEU 646 HD13 -0.14 0.04 0.00 -0.04 0.93 0.79 3hqwA1 LEU 646 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.74 3hqwA1 HIS 647 H -0.23 0.04 -0.40 -0.55 8.41 7.28 3hqwA1 HIS 647 HA -0.03 0.16 0.58 -0.75 4.63 4.58 3hqwA1 HIS 647 HB2 -0.04 -0.00 -0.02 -0.04 3.26 3.15 3hqwA1 HIS 647 HB3 -0.03 -0.00 0.09 -0.04 3.20 3.21 3hqwA1 HIS 647 HD2 -0.03 0.02 0.01 -0.04 6.97 6.92 3hqwA1 HIS 647 HE1 -0.04 0.06 -0.02 -0.04 7.75 7.71 3hqwA1 ASN 648 H -0.05 0.46 -0.27 -0.55 8.53 8.13 3hqwA1 ASN 648 HA -0.05 0.07 0.67 -0.75 4.76 4.70 3hqwA1 ASN 648 HB2 -0.25 0.06 0.12 -0.04 2.88 2.76 3hqwA1 ASN 648 HB3 -0.38 0.21 0.29 -0.04 2.79 2.86 3hqwA1 ASN 648 HD21 -0.19 0.01 0.03 -0.04 7.03 6.85 3hqwA1 ASN 648 HD22 -0.40 0.10 0.06 -0.04 7.74 7.45 3hqwA1 GLN 649 H 0.00 0.21 0.16 -0.55 8.47 8.30 3hqwA1 GLN 649 HA 0.03 0.13 0.29 -0.75 4.36 4.06 3hqwA1 GLN 649 HB2 0.02 0.08 0.12 -0.04 2.15 2.33 3hqwA1 GLN 649 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 3hqwA1 GLN 649 HG2 0.02 0.02 -0.02 -0.04 2.40 2.38 3hqwA1 GLN 649 HG3 0.03 -0.02 -0.14 -0.04 2.39 2.22 3hqwA1 GLN 649 HE21 0.04 0.02 -0.03 -0.04 6.97 6.96 3hqwA1 GLN 649 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 3hqwA1 SER 650 H 0.04 0.10 -0.12 -0.55 8.46 7.93 3hqwA1 SER 650 HA 0.05 0.10 0.48 -0.75 4.49 4.38 3hqwA1 SER 650 HB2 0.08 0.06 0.03 -0.04 3.95 4.08 3hqwA1 SER 650 HB3 0.05 0.02 0.08 -0.04 3.93 4.05 3hqwA1 HIS 651 H 0.23 0.09 -0.21 -0.55 8.41 7.98 3hqwA1 HIS 651 HA 0.01 0.05 0.42 -0.75 4.63 4.35 3hqwA1 HIS 651 HB2 -0.00 0.30 0.20 -0.04 3.26 3.72 3hqwA1 HIS 651 HB3 -0.00 -0.04 -0.07 -0.04 3.20 3.05 3hqwA1 HIS 651 HD2 0.01 -0.14 -0.05 -0.04 6.97 6.73 3hqwA1 HIS 651 HE1 0.00 0.30 0.01 -0.04 7.75 8.01 3hqwA1 ARG 652 H 0.11 0.61 -0.10 -0.55 8.46 8.52 3hqwA1 ARG 652 HA 0.08 0.02 0.39 -0.75 4.34 4.08 3hqwA1 ARG 652 HB2 0.04 0.22 0.02 -0.04 1.90 2.14 3hqwA1 ARG 652 HB3 0.06 0.02 0.10 -0.04 1.80 1.93 3hqwA1 ARG 652 HG2 0.12 -0.08 -0.11 -0.04 1.67 1.56 3hqwA1 ARG 652 HG3 0.08 -0.01 0.07 -0.04 1.67 1.76 3hqwA1 ARG 652 HD2 0.02 0.23 0.02 -0.04 3.22 3.46 3hqwA1 ARG 652 HD3 0.06 -0.10 -0.02 -0.04 3.22 3.11 3hqwA1 ASP 653 H 0.06 0.56 -0.21 -0.55 8.40 8.26 3hqwA1 ASP 653 HA 0.04 0.01 0.40 -0.75 4.63 4.33 3hqwA1 ASP 653 HB2 0.03 0.12 0.15 -0.04 2.71 2.97 3hqwA1 ASP 653 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.62 3hqwA1 ARG 654 H 0.04 0.40 -0.25 -0.55 8.46 8.09 3hqwA1 ARG 654 HA 0.00 0.01 0.45 -0.75 4.34 4.05 3hqwA1 ARG 654 HB2 -0.02 0.19 0.16 -0.04 1.90 2.19 3hqwA1 ARG 654 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.68 3hqwA1 ARG 654 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 3hqwA1 ARG 654 HG3 -0.00 0.21 0.07 -0.04 1.67 1.91 3hqwA1 ARG 654 HD2 -0.11 -0.01 -0.05 -0.04 3.22 3.01 3hqwA1 ARG 654 HD3 -0.07 0.02 0.01 -0.04 3.22 3.14 3hqwA1 VAL 655 H 0.05 0.51 -0.12 -0.55 8.24 8.13 3hqwA1 VAL 655 HA 0.03 0.03 0.43 -0.75 4.13 3.86 3hqwA1 VAL 655 HB 0.12 0.11 0.14 -0.04 2.12 2.44 3hqwA1 VAL 655 HG13 0.14 -0.00 -0.13 -0.04 0.97 0.94 3hqwA1 VAL 655 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 3hqwA1 ILE 656 H 0.07 0.54 -0.16 -0.55 8.25 8.16 3hqwA1 ILE 656 HA -0.02 0.01 0.39 -0.75 4.18 3.81 3hqwA1 ILE 656 HB 0.03 0.11 0.15 -0.04 1.89 2.14 3hqwA1 ILE 656 HG12 -0.06 -0.04 -0.00 -0.04 1.49 1.35 3hqwA1 ILE 656 HG13 0.18 0.10 0.05 -0.04 1.21 1.49 3hqwA1 ILE 656 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 3hqwA1 ILE 656 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.84 3hqwA1 GLY 657 H 0.01 0.53 -0.24 -0.55 8.43 8.18 3hqwA1 GLY 657 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 3hqwA1 GLY 657 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 3hqwA1 LEU 658 H 0.00 0.57 -0.15 -0.55 8.37 8.25 3hqwA1 LEU 658 HA 0.02 -0.02 0.49 -0.75 4.35 4.08 3hqwA1 LEU 658 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.66 3hqwA1 LEU 658 HB3 0.00 0.15 0.11 -0.04 1.64 1.85 3hqwA1 LEU 658 HG -0.04 -0.02 -0.14 -0.04 1.64 1.39 3hqwA1 LEU 658 HD13 0.06 -0.02 0.04 -0.04 0.93 0.97 3hqwA1 LEU 658 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.69 3hqwA1 MET 659 H -0.01 0.56 -0.20 -0.55 8.47 8.27 3hqwA1 MET 659 HA -0.02 -0.00 0.42 -0.75 4.52 4.17 3hqwA1 MET 659 HB2 -0.06 0.15 0.17 -0.04 2.15 2.36 3hqwA1 MET 659 HB3 -0.07 -0.05 -0.02 -0.04 2.03 1.84 3hqwA1 MET 659 HG2 0.00 -0.02 -0.02 -0.04 2.63 2.55 3hqwA1 MET 659 HG3 0.02 0.08 0.01 -0.04 2.56 2.63 3hqwA1 MET 659 HE3 -0.56 -0.01 -0.08 -0.04 2.10 1.41 3hqwA1 MET 660 H -0.03 0.57 -0.18 -0.55 8.47 8.28 3hqwA1 MET 660 HA -0.06 0.00 0.39 -0.75 4.52 4.10 3hqwA1 MET 660 HB2 -0.01 0.13 0.08 -0.04 2.15 2.31 3hqwA1 MET 660 HB3 -0.02 -0.03 -0.07 -0.04 2.03 1.87 3hqwA1 MET 660 HG2 -0.03 0.19 0.03 -0.04 2.63 2.77 3hqwA1 MET 660 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 3hqwA1 MET 660 HE3 -0.05 0.04 -0.21 -0.04 2.10 1.84 3hqwA1 THR 661 H -0.03 0.57 -0.13 -0.55 8.28 8.14 3hqwA1 THR 661 HA -0.05 -0.01 0.48 -0.75 4.39 4.06 3hqwA1 THR 661 HB -0.11 0.14 0.13 -0.04 4.32 4.44 3hqwA1 THR 661 HG23 -0.44 -0.04 -0.08 -0.04 1.22 0.63 3hqwA1 ALA 662 H -0.10 0.66 -0.18 -0.55 8.40 8.23 3hqwA1 ALA 662 HA -0.32 -0.05 0.26 -0.75 4.34 3.48 3hqwA1 ALA 662 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 3hqwA1 CYS 663 H -0.02 0.59 -0.22 -0.55 8.50 8.31 3hqwA1 CYS 663 HA 0.05 0.02 0.50 -0.75 4.58 4.39 3hqwA1 CYS 663 HB2 -0.07 0.08 0.12 -0.04 2.97 3.07 3hqwA1 CYS 663 HB3 -0.07 0.03 0.05 -0.04 2.97 2.93 3hqwA1 ASP 664 H -0.04 0.62 -0.11 -0.55 8.40 8.32 3hqwA1 ASP 664 HA -0.01 -0.00 0.39 -0.75 4.63 4.25 3hqwA1 ASP 664 HB2 -0.02 0.17 0.15 -0.04 2.71 2.98 3hqwA1 ASP 664 HB3 0.06 0.02 0.10 -0.04 2.70 2.84 3hqwA1 LEU 665 H 0.05 0.55 -0.33 -0.55 8.37 8.09 3hqwA1 LEU 665 HA 0.12 0.04 0.59 -0.75 4.35 4.34 3hqwA1 LEU 665 HB2 0.04 0.15 0.00 -0.04 1.64 1.79 3hqwA1 LEU 665 HB3 0.17 -0.14 0.11 -0.04 1.64 1.75 3hqwA1 LEU 665 HG -0.05 0.22 0.01 -0.04 1.64 1.79 3hqwA1 LEU 665 HD13 -0.26 -0.03 -0.09 -0.04 0.93 0.51 3hqwA1 LEU 665 HD23 0.15 -0.03 -0.07 -0.04 0.89 0.90 3hqwA1 CYS 666 H 0.11 0.48 -0.54 -0.55 8.50 7.99 3hqwA1 CYS 666 HA 0.16 0.03 0.02 -0.75 4.58 4.03 3hqwA1 CYS 666 HB2 0.09 -0.04 0.10 -0.04 2.97 3.08 3hqwA1 CYS 666 HB3 0.11 0.18 0.20 -0.04 2.97 3.41 3hqwA1 SER 667 H 0.10 0.16 -0.46 -0.55 8.46 7.70 3hqwA1 SER 667 HA 0.05 0.05 0.45 -0.75 4.49 4.28 3hqwA1 SER 667 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 3hqwA1 SER 667 HB3 0.06 0.03 0.04 -0.04 3.93 4.02 3hqwA1 VAL 668 H 0.10 0.52 -0.19 -0.55 8.24 8.13 3hqwA1 VAL 668 HA 0.24 0.07 0.50 -0.75 4.13 4.19 3hqwA1 VAL 668 HB 0.11 -0.04 0.15 -0.04 2.12 2.30 3hqwA1 VAL 668 HG13 0.10 -0.02 -0.01 -0.04 0.97 1.00 3hqwA1 VAL 668 HG23 0.11 0.09 -0.07 -0.04 0.95 1.05 3hqwA1 THR 669 H 0.04 0.52 -0.53 -0.55 8.28 7.76 3hqwA1 THR 669 HA -0.04 0.11 0.67 -0.75 4.39 4.38 3hqwA1 THR 669 HB -0.16 -0.07 0.17 -0.04 4.32 4.22 3hqwA1 THR 669 HG23 -0.61 -0.01 -0.15 -0.04 1.22 0.41 3hqwA1 LYS 670 H 0.08 0.23 -0.20 -0.55 8.42 7.98 3hqwA1 LYS 670 HA 0.13 0.13 0.69 -0.75 4.32 4.52 3hqwA1 LYS 670 HB2 0.04 -0.00 0.05 -0.04 1.87 1.92 3hqwA1 LYS 670 HB3 0.04 -0.12 0.16 -0.04 1.79 1.84 3hqwA1 LYS 670 HG2 0.05 0.10 0.04 -0.04 1.46 1.62 3hqwA1 LYS 670 HG3 0.01 -0.10 -0.03 -0.04 1.46 1.30 3hqwA1 LYS 670 HD2 0.08 0.07 -0.13 -0.04 1.69 1.67 3hqwA1 LYS 670 HD3 0.13 0.02 -0.21 -0.04 1.68 1.57 3hqwA1 LYS 670 HE2 0.07 -0.05 -0.19 -0.04 2.99 2.78 3hqwA1 LYS 670 HE3 0.01 -0.13 -0.06 -0.04 2.99 2.76 3hqwA1 LEU 671 H 0.05 0.14 0.15 -0.55 8.37 8.17 3hqwA1 LEU 671 HA 0.02 0.17 0.66 -0.75 4.35 4.44 3hqwA1 LEU 671 HB2 0.00 -0.07 0.10 -0.04 1.64 1.63 3hqwA1 LEU 671 HB3 0.00 -0.02 0.13 -0.04 1.64 1.71 3hqwA1 LEU 671 HG -0.11 0.05 0.09 -0.04 1.64 1.63 3hqwA1 LEU 671 HD13 -0.08 0.00 0.02 -0.04 0.93 0.83 3hqwA1 LEU 671 HD23 -0.35 0.03 -0.04 -0.04 0.89 0.49 3hqwA1 TRP 672 H 0.21 0.17 0.13 -0.55 7.97 7.93 3hqwA1 TRP 672 HA -0.07 0.09 0.24 -0.75 4.62 4.12 3hqwA1 TRP 672 HB2 -0.11 0.07 0.10 -0.04 3.23 3.25 3hqwA1 TRP 672 HB3 -0.09 0.01 0.12 -0.04 3.23 3.23 3hqwA1 TRP 672 HD1 -0.11 0.01 -0.08 -0.04 7.22 6.99 3hqwA1 TRP 672 HE1 -0.18 0.03 -0.05 -0.04 10.20 9.95 3hqwA1 TRP 672 HE3 -0.22 0.03 0.04 -0.04 7.59 7.40 3hqwA1 TRP 672 HZ2 -0.50 0.04 -0.05 -0.04 7.44 6.88 3hqwA1 TRP 672 HZ3 -1.13 0.04 -0.04 -0.04 7.13 5.96 3hqwA1 TRP 672 HH2 -2.35 0.02 -0.08 -0.04 7.19 4.74 3hqwA1 PRO 673 HA -0.43 0.08 0.46 -0.51 4.44 4.04 3hqwA1 PRO 673 HB2 -0.08 0.03 -0.02 -0.04 2.28 2.17 3hqwA1 PRO 673 HB3 -0.10 0.05 0.07 -0.04 2.02 2.00 3hqwA1 PRO 673 HG2 0.00 0.06 0.02 -0.04 2.03 2.08 3hqwA1 PRO 673 HG3 0.03 0.07 0.04 -0.04 2.03 2.12 3hqwA1 PRO 673 HD2 0.02 0.04 -0.19 -0.04 3.68 3.51 3hqwA1 PRO 673 HD3 0.15 0.08 0.08 -0.04 3.65 3.92 3hqwA1 VAL 674 H -0.09 0.26 -0.26 -0.55 8.24 7.60 3hqwA1 VAL 674 HA -0.12 0.04 0.51 -0.75 4.13 3.81 3hqwA1 VAL 674 HB -0.03 0.12 0.14 -0.04 2.12 2.31 3hqwA1 VAL 674 HG13 -0.06 0.01 -0.06 -0.04 0.97 0.82 3hqwA1 VAL 674 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.87 3hqwA1 THR 675 H -0.09 0.54 -0.09 -0.55 8.28 8.09 3hqwA1 THR 675 HA -0.03 0.08 0.42 -0.75 4.39 4.11 3hqwA1 THR 675 HB -0.06 0.00 0.06 -0.04 4.32 4.28 3hqwA1 THR 675 HG23 0.30 -0.02 -0.15 -0.04 1.22 1.31 3hqwA1 LYS 676 H -0.69 0.66 -0.15 -0.55 8.42 7.68 3hqwA1 LYS 676 HA -0.44 0.01 0.38 -0.75 4.32 3.52 3hqwA1 LYS 676 HB2 -2.23 0.02 0.07 -0.04 1.87 -0.31 3hqwA1 LYS 676 HB3 -0.87 0.06 0.12 -0.04 1.79 1.06 3hqwA1 LYS 676 HG2 -0.33 -0.01 -0.19 -0.04 1.46 0.89 3hqwA1 LYS 676 HG3 -0.49 -0.02 0.01 -0.04 1.46 0.91 3hqwA1 LYS 676 HD2 -0.31 0.00 -0.03 -0.04 1.69 1.31 3hqwA1 LYS 676 HD3 -0.50 -0.00 -0.03 -0.04 1.68 1.10 3hqwA1 LYS 676 HE2 -0.12 -0.01 -0.04 -0.04 2.99 2.77 3hqwA1 LYS 676 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.82 3hqwA1 LEU 677 H -0.28 0.48 -0.15 -0.55 8.37 7.87 3hqwA1 LEU 677 HA -0.13 0.01 0.49 -0.75 4.35 3.97 3hqwA1 LEU 677 HB2 -0.14 0.12 0.22 -0.04 1.64 1.80 3hqwA1 LEU 677 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.48 3hqwA1 LEU 677 HG -0.18 0.01 0.10 -0.04 1.64 1.53 3hqwA1 LEU 677 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 3hqwA1 LEU 677 HD23 -0.08 -0.02 0.04 -0.04 0.89 0.78 3hqwA1 THR 678 H -0.13 0.60 -0.20 -0.55 8.28 8.00 3hqwA1 THR 678 HA -0.09 0.01 0.43 -0.75 4.39 3.98 3hqwA1 THR 678 HB -0.08 0.13 0.13 -0.04 4.32 4.46 3hqwA1 THR 678 HG23 -0.04 -0.04 -0.02 -0.04 1.22 1.08 3hqwA1 ALA 679 H -0.09 0.59 -0.14 -0.55 8.40 8.21 3hqwA1 ALA 679 HA -0.28 -0.05 0.47 -0.75 4.34 3.72 3hqwA1 ALA 679 HB3 0.15 0.06 0.10 -0.04 1.41 1.68 3hqwA1 ASN 680 H -0.07 0.41 -0.36 -0.55 8.53 7.96 3hqwA1 ASN 680 HA -0.04 0.00 0.40 -0.75 4.76 4.37 3hqwA1 ASN 680 HB2 -0.06 0.21 0.14 -0.04 2.88 3.12 3hqwA1 ASN 680 HB3 -0.03 -0.07 0.02 -0.04 2.79 2.68 3hqwA1 ASN 680 HD21 -0.04 -0.04 0.02 -0.04 7.03 6.93 3hqwA1 ASN 680 HD22 -0.05 0.01 0.09 -0.04 7.74 7.74 3hqwA1 ASP 681 H -0.15 0.40 -0.20 -0.55 8.40 7.90 3hqwA1 ASP 681 HA -0.12 0.03 0.50 -0.75 4.63 4.28 3hqwA1 ASP 681 HB2 -0.10 0.13 0.16 -0.04 2.71 2.85 3hqwA1 ASP 681 HB3 -0.04 0.06 -0.14 -0.04 2.70 2.54 3hqwA1 ILE 682 H -0.49 0.47 -0.07 -0.55 8.25 7.61 3hqwA1 ILE 682 HA -0.92 -0.04 0.43 -0.75 4.18 2.90 3hqwA1 ILE 682 HB -0.84 0.11 0.18 -0.04 1.89 1.30 3hqwA1 ILE 682 HG12 -2.27 -0.05 0.01 -0.04 1.49 -0.87 3hqwA1 ILE 682 HG13 -1.17 0.12 0.03 -0.04 1.21 0.15 3hqwA1 ILE 682 HG23 -1.28 -0.02 -0.06 -0.04 0.93 -0.47 3hqwA1 ILE 682 HD13 -0.66 -0.01 -0.07 -0.04 0.88 0.10 3hqwA1 TYR 683 H -0.51 0.65 -0.12 -0.55 8.29 7.76 3hqwA1 TYR 683 HA -0.80 -0.01 0.42 -0.75 4.56 3.42 3hqwA1 TYR 683 HB2 -0.87 0.15 0.13 -0.04 3.06 2.43 3hqwA1 TYR 683 HB3 -2.68 -0.04 0.02 -0.04 2.98 0.23 3hqwA1 TYR 683 HD2 -0.52 0.10 -0.01 -0.04 7.15 6.68 3hqwA1 TYR 683 HE2 -0.03 -0.00 -0.01 -0.04 6.85 6.77 3hqwA1 ALA 684 H -0.29 0.45 -0.23 -0.55 8.40 7.78 3hqwA1 ALA 684 HA 0.03 0.00 0.48 -0.75 4.34 4.10 3hqwA1 ALA 684 HB3 -0.05 0.04 0.16 -0.04 1.41 1.52 3hqwA1 GLU 685 H -0.24 0.42 -0.18 -0.55 8.60 8.05 3hqwA1 GLU 685 HA -0.08 0.07 0.67 -0.75 4.29 4.19 3hqwA1 GLU 685 HB2 -0.28 0.17 0.22 -0.04 2.09 2.16 3hqwA1 GLU 685 HB3 -0.06 0.04 0.05 -0.04 1.99 1.97 3hqwA1 GLU 685 HG2 -0.10 0.05 0.15 -0.04 2.34 2.40 3hqwA1 GLU 685 HG3 -0.10 0.09 0.13 -0.04 2.34 2.42 3hqwA1 PHE 686 H -0.29 0.55 0.09 -0.55 8.34 8.14 3hqwA1 PHE 686 HA -0.02 -0.06 0.44 -0.75 4.62 4.23 3hqwA1 PHE 686 HB2 -0.34 0.06 0.19 -0.04 3.15 3.02 3hqwA1 PHE 686 HB3 -0.02 0.03 -0.03 -0.04 3.06 3.01 3hqwA1 PHE 686 HD2 -0.25 0.02 -0.04 -0.04 7.28 6.96 3hqwA1 PHE 686 HE2 -0.21 -0.04 -0.04 -0.04 7.38 7.05 3hqwA1 PHE 686 HZ -0.16 -0.01 -0.02 -0.04 7.32 7.09 3hqwA1 TRP 687 H 0.07 0.76 -0.09 -0.55 7.97 8.16 3hqwA1 TRP 687 HA 0.11 0.25 0.48 -0.75 4.62 4.71 3hqwA1 TRP 687 HB2 0.08 0.14 0.15 -0.04 3.23 3.56 3hqwA1 TRP 687 HB3 0.06 -0.12 0.08 -0.04 3.23 3.21 3hqwA1 TRP 687 HD1 0.15 -0.06 -0.59 -0.04 7.22 6.68 3hqwA1 TRP 687 HE1 0.09 0.07 -0.24 -0.04 10.20 10.09 3hqwA1 TRP 687 HE3 0.04 0.01 -0.05 -0.04 7.59 7.55 3hqwA1 TRP 687 HZ2 -0.45 -0.01 -0.00 -0.04 7.44 6.93 3hqwA1 TRP 687 HZ3 -0.02 0.00 -0.02 -0.04 7.13 7.05 3hqwA1 TRP 687 HH2 -0.19 0.01 0.00 -0.04 7.19 6.97 3hqwA1 ALA 688 H 0.19 0.45 -0.14 -0.55 8.40 8.35 3hqwA1 ALA 688 HA 0.15 -0.01 0.55 -0.75 4.34 4.27 3hqwA1 ALA 688 HB3 0.07 0.04 0.20 -0.04 1.41 1.67 3hqwA1 GLU 689 H 0.16 0.57 -0.06 -0.55 8.60 8.73 3hqwA1 GLU 689 HA 0.14 0.02 0.62 -0.75 4.29 4.32 3hqwA1 GLU 689 HB2 0.23 0.10 0.24 -0.04 2.09 2.62 3hqwA1 GLU 689 HB3 0.17 0.16 0.26 -0.04 1.99 2.54 3hqwA1 GLU 689 HG2 0.07 0.02 -0.16 -0.04 2.34 2.24 3hqwA1 GLU 689 HG3 -0.12 -0.01 0.12 -0.04 2.34 2.29 3hqwA1 GLY 690 H 0.19 0.64 0.07 -0.55 8.43 8.78 3hqwA1 GLY 690 HA2 0.10 -0.11 0.50 -0.51 4.01 3.99 3hqwA1 GLY 690 HA3 0.15 0.44 0.41 -0.51 4.01 4.50 3hqwA1 ASP 691 H 0.12 0.66 0.00 -0.55 8.40 8.64 3hqwA1 ASP 691 HA 0.06 -0.03 0.54 -0.75 4.63 4.44 3hqwA1 ASP 691 HB2 0.09 0.20 0.23 -0.04 2.71 3.19 3hqwA1 ASP 691 HB3 0.06 -0.05 0.07 -0.04 2.70 2.74 3hqwA1 GLU 692 H 0.03 0.46 -0.21 -0.55 8.60 8.33 3hqwA1 GLU 692 HA 0.05 0.01 0.40 -0.75 4.29 4.00 3hqwA1 GLU 692 HB2 -0.41 0.10 0.24 -0.04 2.09 1.97 3hqwA1 GLU 692 HB3 -0.27 -0.05 0.05 -0.04 1.99 1.67 3hqwA1 GLU 692 HG2 0.06 0.23 0.11 -0.04 2.34 2.70 3hqwA1 GLU 692 HG3 -0.30 -0.06 0.03 -0.04 2.34 1.96 3hqwA1 MET 693 H 0.05 0.52 -0.08 -0.55 8.47 8.41 3hqwA1 MET 693 HA 0.20 -0.02 0.49 -0.75 4.52 4.45 3hqwA1 MET 693 HB2 0.09 0.13 0.25 -0.04 2.15 2.58 3hqwA1 MET 693 HB3 0.10 0.11 -0.06 -0.04 2.03 2.13 3hqwA1 MET 693 HG2 0.14 0.12 0.04 -0.04 2.63 2.90 3hqwA1 MET 693 HG3 0.11 -0.14 -0.02 -0.04 2.56 2.47 3hqwA1 MET 693 HE3 0.08 0.00 -0.14 -0.04 2.10 2.00 3hqwA1 LYS 694 H 0.07 0.52 -0.05 -0.55 8.42 8.41 3hqwA1 LYS 694 HA 0.05 0.03 0.34 -0.75 4.32 3.99 3hqwA1 LYS 694 HB2 0.04 0.15 0.21 -0.04 1.87 2.23 3hqwA1 LYS 694 HB3 0.03 -0.07 0.06 -0.04 1.79 1.76 3hqwA1 LYS 694 HG2 0.03 -0.06 0.06 -0.04 1.46 1.45 3hqwA1 LYS 694 HG3 0.05 0.22 0.17 -0.04 1.46 1.85 3hqwA1 LYS 694 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 3hqwA1 LYS 694 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 3hqwA1 LYS 694 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 3hqwA1 LYS 694 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 3hqwA1 LYS 695 H 0.07 0.41 -0.27 -0.55 8.42 8.08 3hqwA1 LYS 695 HA 0.05 0.02 0.48 -0.75 4.32 4.11 3hqwA1 LYS 695 HB2 0.10 0.14 0.14 -0.04 1.87 2.20 3hqwA1 LYS 695 HB3 0.07 -0.05 0.08 -0.04 1.79 1.85 3hqwA1 LYS 695 HG2 0.05 -0.07 0.04 -0.04 1.46 1.44 3hqwA1 LYS 695 HG3 0.06 0.26 0.08 -0.04 1.46 1.81 3hqwA1 LYS 695 HD2 0.07 -0.00 -0.00 -0.04 1.69 1.72 3hqwA1 LYS 695 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 3hqwA1 LYS 695 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 3hqwA1 LYS 695 HE3 0.06 -0.01 -0.13 -0.04 2.99 2.87 3hqwA1 LEU 696 H 0.10 0.40 -0.27 -0.55 8.37 8.05 3hqwA1 LEU 696 HA 0.04 0.07 0.70 -0.75 4.35 4.41 3hqwA1 LEU 696 HB2 0.11 0.11 0.14 -0.04 1.64 1.96 3hqwA1 LEU 696 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 3hqwA1 LEU 696 HG 0.22 0.08 0.02 -0.04 1.64 1.92 3hqwA1 LEU 696 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.80 3hqwA1 LEU 696 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 3hqwA1 GLY 697 H 0.04 0.37 -0.47 -0.55 8.43 7.84 3hqwA1 GLY 697 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 3hqwA1 GLY 697 HA3 0.01 0.04 0.54 -0.51 4.01 4.09 3hqwA1 ILE 698 H 0.05 0.58 -0.03 -0.55 8.25 8.30 3hqwA1 ILE 698 HA 0.03 0.12 0.85 -0.75 4.18 4.42 3hqwA1 ILE 698 HB 0.07 -0.03 -0.03 -0.04 1.89 1.85 3hqwA1 ILE 698 HG12 0.02 0.00 -0.14 -0.04 1.49 1.33 3hqwA1 ILE 698 HG13 0.03 0.08 -0.58 -0.04 1.21 0.69 3hqwA1 ILE 698 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 3hqwA1 ILE 698 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.78 3hqwA1 GLN 699 H 0.02 0.13 0.04 -0.55 8.47 8.12 3hqwA1 GLN 699 HA 0.03 0.09 0.51 -0.75 4.36 4.24 3hqwA1 GLN 699 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 3hqwA1 GLN 699 HB3 0.02 -0.05 0.12 -0.04 2.02 2.07 3hqwA1 GLN 699 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.29 3hqwA1 GLN 699 HG3 0.02 0.12 -0.22 -0.04 2.39 2.27 3hqwA1 GLN 699 HE21 0.01 -0.12 -0.02 -0.04 6.97 6.80 3hqwA1 GLN 699 HE22 0.02 0.34 -0.05 -0.04 7.69 7.96 3hqwA1 PRO 700 HA 0.05 0.04 0.56 -0.51 4.44 4.57 3hqwA1 PRO 700 HB2 0.07 0.02 -0.10 -0.04 2.28 2.23 3hqwA1 PRO 700 HB3 0.07 0.02 0.13 -0.04 2.02 2.20 3hqwA1 PRO 700 HG2 0.05 -0.05 -0.05 -0.04 2.03 1.93 3hqwA1 PRO 700 HG3 0.06 0.12 0.07 -0.04 2.03 2.24 3hqwA1 PRO 700 HD2 0.03 0.01 0.22 -0.04 3.68 3.90 3hqwA1 PRO 700 HD3 0.05 0.33 0.24 -0.04 3.65 4.23 3hqwA1 ILE 701 H 0.03 0.04 0.11 -0.55 8.25 7.89 3hqwA1 ILE 701 HA 0.02 0.20 0.49 -0.75 4.18 4.14 3hqwA1 ILE 701 HB 0.00 0.03 0.11 -0.04 1.89 2.00 3hqwA1 ILE 701 HG12 -0.01 0.01 0.09 -0.04 1.49 1.53 3hqwA1 ILE 701 HG13 -0.02 -0.23 -0.13 -0.04 1.21 0.78 3hqwA1 ILE 701 HG23 0.01 0.03 0.05 -0.04 0.93 0.97 3hqwA1 ILE 701 HD13 -0.07 0.02 -0.00 -0.04 0.88 0.79 3hqwA1 PRO 702 HA 0.06 0.10 0.39 -0.51 4.44 4.47 3hqwA1 PRO 702 HB2 0.05 -0.00 0.06 -0.04 2.28 2.34 3hqwA1 PRO 702 HB3 0.05 0.07 0.08 -0.04 2.02 2.17 3hqwA1 PRO 702 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 3hqwA1 PRO 702 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 3hqwA1 PRO 702 HD2 0.02 0.07 0.20 -0.04 3.68 3.92 3hqwA1 PRO 702 HD3 0.02 0.21 0.21 -0.04 3.65 4.05 3hqwA1 MET 703 H 0.04 0.09 -0.28 -0.55 8.47 7.77 3hqwA1 MET 703 HA 0.24 0.10 0.21 -0.75 4.52 4.32 3hqwA1 MET 703 HB2 0.02 0.02 0.03 -0.04 2.15 2.19 3hqwA1 MET 703 HB3 -0.09 -0.05 -0.00 -0.04 2.03 1.84 3hqwA1 MET 703 HG2 -0.36 0.01 -0.22 -0.04 2.63 2.02 3hqwA1 MET 703 HG3 0.05 0.02 -0.01 -0.04 2.56 2.59 3hqwA1 MET 703 HE3 -0.76 -0.01 -0.06 -0.04 2.10 1.22 3hqwA1 MET 704 H 0.09 0.34 -0.47 -0.55 8.47 7.88 3hqwA1 MET 704 HA 0.34 0.11 0.51 -0.75 4.52 4.72 3hqwA1 MET 704 HB2 0.08 0.04 0.03 -0.04 2.15 2.25 3hqwA1 MET 704 HB3 0.14 0.00 0.18 -0.04 2.03 2.30 3hqwA1 MET 704 HG2 -0.17 0.03 -0.07 -0.04 2.63 2.37 3hqwA1 MET 704 HG3 -0.14 -0.10 -0.10 -0.04 2.56 2.18 3hqwA1 MET 704 HE3 -0.18 -0.02 0.01 -0.04 2.10 1.86 3hqwA1 ASP 705 H 0.20 0.48 -0.34 -0.55 8.40 8.20 3hqwA1 ASP 705 HA 0.06 0.10 0.67 -0.75 4.63 4.70 3hqwA1 ASP 705 HB2 0.05 0.15 -0.15 -0.04 2.71 2.71 3hqwA1 ASP 705 HB3 0.04 0.02 0.14 -0.04 2.70 2.86 3hqwA1 ARG 706 H -0.18 0.26 0.18 -0.55 8.46 8.17 3hqwA1 ARG 706 HA -1.59 0.10 0.34 -0.75 4.34 2.43 3hqwA1 ARG 706 HB2 -0.85 0.01 0.10 -0.04 1.90 1.12 3hqwA1 ARG 706 HB3 -0.61 0.05 0.13 -0.04 1.80 1.32 3hqwA1 ARG 706 HG2 -0.16 -0.02 0.12 -0.04 1.67 1.56 3hqwA1 ARG 706 HG3 -0.25 0.01 -0.13 -0.04 1.67 1.26 3hqwA1 ARG 706 HD2 -0.08 0.01 0.00 -0.04 3.22 3.11 3hqwA1 ARG 706 HD3 -0.16 0.00 -0.00 -0.04 3.22 3.02 3hqwA1 ASP 707 H -0.18 0.08 -0.33 -0.55 8.40 7.42 3hqwA1 ASP 707 HA -0.16 0.09 0.46 -0.75 4.63 4.26 3hqwA1 ASP 707 HB2 -0.07 0.01 -0.04 -0.04 2.71 2.57 3hqwA1 ASP 707 HB3 -0.07 0.03 0.03 -0.04 2.70 2.66 3hqwA1 LYS 708 H -0.14 0.54 -0.39 -0.55 8.42 7.89 3hqwA1 LYS 708 HA -0.04 0.15 0.78 -0.75 4.32 4.45 3hqwA1 LYS 708 HB2 0.03 0.32 0.13 -0.04 1.87 2.31 3hqwA1 LYS 708 HB3 0.02 -0.10 0.16 -0.04 1.79 1.83 3hqwA1 LYS 708 HG2 -0.02 -0.07 -0.09 -0.04 1.46 1.25 3hqwA1 LYS 708 HG3 0.02 -0.04 0.04 -0.04 1.46 1.43 3hqwA1 LYS 708 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 3hqwA1 LYS 708 HD3 -0.02 0.08 -0.15 -0.04 1.68 1.54 3hqwA1 LYS 708 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 3hqwA1 LYS 708 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.87 3hqwA1 ARG 709 H -0.24 0.44 -0.33 -0.55 8.46 7.79 3hqwA1 ARG 709 HA 0.04 0.05 0.13 -0.75 4.34 3.81 3hqwA1 ARG 709 HB2 -0.08 -0.04 0.10 -0.04 1.90 1.85 3hqwA1 ARG 709 HB3 -0.81 0.07 0.14 -0.04 1.80 1.16 3hqwA1 ARG 709 HG2 -0.26 0.09 0.07 -0.04 1.67 1.53 3hqwA1 ARG 709 HG3 -0.12 -0.03 -0.16 -0.04 1.67 1.32 3hqwA1 ARG 709 HD2 -0.16 -0.03 -0.01 -0.04 3.22 2.98 3hqwA1 ARG 709 HD3 -0.36 -0.04 0.02 -0.04 3.22 2.80 3hqwA1 ASP 710 H -0.05 0.15 -0.36 -0.55 8.40 7.59 3hqwA1 ASP 710 HA 0.02 0.10 0.51 -0.75 4.63 4.50 3hqwA1 ASP 710 HB2 -0.01 0.01 0.01 -0.04 2.71 2.69 3hqwA1 ASP 710 HB3 0.01 0.02 0.06 -0.04 2.70 2.76 3hqwA1 GLU 711 H 0.01 0.57 -0.25 -0.55 8.60 8.39 3hqwA1 GLU 711 HA 0.03 0.14 0.72 -0.75 4.29 4.42 3hqwA1 GLU 711 HB2 0.03 0.19 0.08 -0.04 2.09 2.36 3hqwA1 GLU 711 HB3 0.03 -0.11 0.14 -0.04 1.99 2.01 3hqwA1 GLU 711 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 3hqwA1 GLU 711 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 3hqwA1 VAL 712 H 0.03 0.49 -0.38 -0.55 8.24 7.83 3hqwA1 VAL 712 HA 0.01 -0.03 0.37 -0.75 4.13 3.73 3hqwA1 VAL 712 HB 0.03 0.16 0.13 -0.04 2.12 2.40 3hqwA1 VAL 712 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 3hqwA1 VAL 712 HG23 -0.32 -0.01 0.06 -0.04 0.95 0.64 3hqwA1 PRO 713 HA -0.18 0.02 0.42 -0.51 4.44 4.19 3hqwA1 PRO 713 HB2 0.14 0.05 0.01 -0.04 2.28 2.44 3hqwA1 PRO 713 HB3 0.39 0.08 0.08 -0.04 2.02 2.53 3hqwA1 PRO 713 HG2 0.19 0.14 0.01 -0.04 2.03 2.33 3hqwA1 PRO 713 HG3 0.41 0.02 0.03 -0.04 2.03 2.44 3hqwA1 PRO 713 HD2 0.08 0.22 -0.09 -0.04 3.68 3.84 3hqwA1 PRO 713 HD3 0.12 0.12 0.05 -0.04 3.65 3.89 3hqwA1 GLN 714 H 0.03 0.23 -0.27 -0.55 8.47 7.91 3hqwA1 GLN 714 HA 0.03 0.04 0.45 -0.75 4.36 4.12 3hqwA1 GLN 714 HB2 0.03 0.13 0.14 -0.04 2.15 2.41 3hqwA1 GLN 714 HB3 0.03 -0.03 0.00 -0.04 2.02 1.98 3hqwA1 GLN 714 HG2 0.03 0.01 0.03 -0.04 2.40 2.43 3hqwA1 GLN 714 HG3 0.04 -0.00 0.03 -0.04 2.39 2.41 3hqwA1 GLN 714 HE21 0.05 0.08 0.02 -0.04 6.97 7.08 3hqwA1 GLN 714 HE22 0.04 -0.00 -0.00 -0.04 7.69 7.68 3hqwA1 GLY 715 H 0.00 0.58 -0.10 -0.55 8.43 8.36 3hqwA1 GLY 715 HA2 0.05 -0.01 0.46 -0.51 4.01 3.99 3hqwA1 GLY 715 HA3 0.05 0.05 0.29 -0.51 4.01 3.89 3hqwA1 GLN 716 H -0.21 0.65 -0.07 -0.55 8.47 8.30 3hqwA1 GLN 716 HA -0.06 -0.03 0.46 -0.75 4.36 3.97 3hqwA1 GLN 716 HB2 -0.95 0.16 0.19 -0.04 2.15 1.52 3hqwA1 GLN 716 HB3 -1.09 -0.04 0.03 -0.04 2.02 0.87 3hqwA1 GLN 716 HG2 -0.57 0.15 0.05 -0.04 2.40 1.98 3hqwA1 GLN 716 HG3 -2.60 -0.02 -0.04 -0.04 2.39 -0.31 3hqwA1 GLN 716 HE21 -0.21 -0.02 -0.02 -0.04 6.97 6.68 3hqwA1 GLN 716 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 3hqwA1 LEU 717 H -0.07 0.58 -0.07 -0.55 8.37 8.27 3hqwA1 LEU 717 HA 0.06 -0.02 0.44 -0.75 4.35 4.08 3hqwA1 LEU 717 HB2 0.03 0.13 0.20 -0.04 1.64 1.96 3hqwA1 LEU 717 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.57 3hqwA1 LEU 717 HG 0.05 -0.04 0.03 -0.04 1.64 1.63 3hqwA1 LEU 717 HD13 0.07 0.03 -0.06 -0.04 0.93 0.92 3hqwA1 LEU 717 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 3hqwA1 GLY 718 H 0.07 0.51 -0.22 -0.55 8.43 8.24 3hqwA1 GLY 718 HA2 0.08 0.00 0.44 -0.51 4.01 4.02 3hqwA1 GLY 718 HA3 0.09 0.06 0.33 -0.51 4.01 3.97 3hqwA1 PHE 719 H 0.25 0.54 -0.08 -0.55 8.34 8.50 3hqwA1 PHE 719 HA 0.05 0.00 0.45 -0.75 4.62 4.37 3hqwA1 PHE 719 HB2 0.01 -0.01 0.11 -0.04 3.15 3.21 3hqwA1 PHE 719 HB3 0.04 0.15 0.22 -0.04 3.06 3.42 3hqwA1 PHE 719 HD2 -0.15 0.03 -0.04 -0.04 7.28 7.08 3hqwA1 PHE 719 HE2 -0.22 0.02 -0.02 -0.04 7.38 7.12 3hqwA1 PHE 719 HZ -0.14 0.06 -0.01 -0.04 7.32 7.18 3hqwA1 TYR 720 H 0.45 0.75 0.04 -0.55 8.29 8.98 3hqwA1 TYR 720 HA -0.12 -0.10 0.56 -0.75 4.56 4.15 3hqwA1 TYR 720 HB2 0.10 0.12 0.16 -0.04 3.06 3.40 3hqwA1 TYR 720 HB3 0.08 -0.02 0.01 -0.04 2.98 3.00 3hqwA1 TYR 720 HD2 0.17 0.17 0.04 -0.04 7.15 7.50 3hqwA1 TYR 720 HE2 0.21 0.08 0.04 -0.04 6.85 7.14 3hqwA1 ASN 721 H 0.13 0.62 -0.14 -0.55 8.53 8.60 3hqwA1 ASN 721 HA 0.07 0.03 0.48 -0.75 4.76 4.58 3hqwA1 ASN 721 HB2 0.06 0.08 0.14 -0.04 2.88 3.13 3hqwA1 ASN 721 HB3 0.05 -0.04 0.01 -0.04 2.79 2.77 3hqwA1 ASN 721 HD21 0.05 -0.06 -0.03 -0.04 7.03 6.95 3hqwA1 ASN 721 HD22 0.05 -0.03 -0.06 -0.04 7.74 7.66 3hqwA1 ALA 722 H 0.01 0.42 -0.13 -0.55 8.40 8.16 3hqwA1 ALA 722 HA 0.06 0.11 0.50 -0.75 4.34 4.26 3hqwA1 ALA 722 HB3 0.09 -0.02 0.08 -0.04 1.41 1.52 3hqwA1 VAL 723 H -0.22 0.34 -0.10 -0.55 8.24 7.71 3hqwA1 VAL 723 HA -0.09 0.17 0.93 -0.75 4.13 4.39 3hqwA1 VAL 723 HB -1.16 0.07 0.18 -0.04 2.12 1.17 3hqwA1 VAL 723 HG13 -0.59 -0.02 -0.10 -0.04 0.97 0.22 3hqwA1 VAL 723 HG23 0.16 -0.02 -0.10 -0.04 0.95 0.95 3hqwA1 ALA 724 H -0.74 0.41 0.25 -0.55 8.40 7.77 3hqwA1 ALA 724 HA -0.41 0.04 0.22 -0.75 4.34 3.43 3hqwA1 ALA 724 HB3 -0.37 0.00 0.09 -0.04 1.41 1.09 3hqwA1 ILE 725 H -0.04 0.64 0.15 -0.55 8.25 8.45 3hqwA1 ILE 725 HA 0.11 -0.01 0.42 -0.75 4.18 3.95 3hqwA1 ILE 725 HB 0.05 0.19 0.13 -0.04 1.89 2.23 3hqwA1 ILE 725 HG12 0.20 -0.04 0.04 -0.04 1.49 1.64 3hqwA1 ILE 725 HG13 0.14 -0.02 -0.05 -0.04 1.21 1.24 3hqwA1 ILE 725 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 3hqwA1 ILE 725 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 3hqwA1 PRO 726 HA -0.00 0.01 0.42 -0.51 4.44 4.36 3hqwA1 PRO 726 HB2 0.07 0.07 -0.11 -0.04 2.28 2.28 3hqwA1 PRO 726 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 3hqwA1 PRO 726 HG2 0.04 0.14 -0.41 -0.04 2.03 1.76 3hqwA1 PRO 726 HG3 0.02 0.07 -0.03 -0.04 2.03 2.05 3hqwA1 PRO 726 HD2 -0.08 -0.09 -0.79 -0.04 3.68 2.69 3hqwA1 PRO 726 HD3 0.00 0.20 -0.06 -0.04 3.65 3.76 3hqwA1 CYS 727 H -0.13 0.60 -0.26 -0.55 8.50 8.16 3hqwA1 CYS 727 HA 0.00 -0.02 0.37 -0.75 4.58 4.18 3hqwA1 CYS 727 HB2 -0.60 0.03 0.07 -0.04 2.97 2.43 3hqwA1 CYS 727 HB3 -0.60 0.11 0.16 -0.04 2.97 2.61 3hqwA1 TYR 728 H -0.16 0.63 -0.02 -0.55 8.29 8.19 3hqwA1 TYR 728 HA -0.06 0.02 0.34 -0.75 4.56 4.11 3hqwA1 TYR 728 HB2 -0.05 0.09 0.06 -0.04 3.06 3.12 3hqwA1 TYR 728 HB3 -0.06 -0.10 -0.03 -0.04 2.98 2.74 3hqwA1 TYR 728 HD2 -0.07 0.03 -0.08 -0.04 7.15 6.99 3hqwA1 TYR 728 HE2 -0.06 -0.01 -0.09 -0.04 6.85 6.65 3hqwA1 THR 729 H 0.02 0.55 -0.28 -0.55 8.28 8.02 3hqwA1 THR 729 HA -0.01 -0.00 0.39 -0.75 4.39 4.02 3hqwA1 THR 729 HB -0.02 0.08 0.17 -0.04 4.32 4.50 3hqwA1 THR 729 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.01 3hqwA1 THR 730 H -0.05 0.66 -0.04 -0.55 8.28 8.30 3hqwA1 THR 730 HA -0.17 -0.00 0.44 -0.75 4.39 3.90 3hqwA1 THR 730 HB -0.05 0.14 0.15 -0.04 4.32 4.51 3hqwA1 THR 730 HG23 -0.08 -0.03 -0.08 -0.04 1.22 0.99 3hqwA1 LEU 731 H -0.05 0.53 -0.21 -0.55 8.37 8.09 3hqwA1 LEU 731 HA -0.02 -0.01 0.37 -0.75 4.35 3.93 3hqwA1 LEU 731 HB2 -0.04 0.05 0.02 -0.04 1.64 1.63 3hqwA1 LEU 731 HB3 0.03 0.07 0.07 -0.04 1.64 1.77 3hqwA1 LEU 731 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 3hqwA1 LEU 731 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 3hqwA1 LEU 731 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.86 3hqwA1 THR 732 H -0.03 0.55 -0.24 -0.55 8.28 8.01 3hqwA1 THR 732 HA -0.02 0.14 0.24 -0.75 4.39 3.99 3hqwA1 THR 732 HB -0.04 0.12 0.11 -0.04 4.32 4.48 3hqwA1 THR 732 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3hqwA1 GLN 733 H -0.15 0.41 -0.29 -0.55 8.47 7.90 3hqwA1 GLN 733 HA -0.14 0.01 0.40 -0.75 4.36 3.88 3hqwA1 GLN 733 HB2 -0.49 0.15 0.14 -0.04 2.15 1.91 3hqwA1 GLN 733 HB3 -1.50 -0.06 -0.02 -0.04 2.02 0.40 3hqwA1 GLN 733 HG2 -0.44 -0.05 0.01 -0.04 2.40 1.87 3hqwA1 GLN 733 HG3 -0.24 0.10 0.02 -0.04 2.39 2.23 3hqwA1 GLN 733 HE21 -0.28 -0.06 -0.03 -0.04 6.97 6.55 3hqwA1 GLN 733 HE22 -0.75 0.06 0.01 -0.04 7.69 6.97 3hqwA1 ILE 734 H -0.08 0.32 -0.31 -0.55 8.25 7.62 3hqwA1 ILE 734 HA 0.07 0.05 0.58 -0.75 4.18 4.12 3hqwA1 ILE 734 HB 0.01 0.08 0.10 -0.04 1.89 2.04 3hqwA1 ILE 734 HG12 0.06 -0.08 -0.05 -0.04 1.49 1.39 3hqwA1 ILE 734 HG13 -0.07 0.06 -0.04 -0.04 1.21 1.12 3hqwA1 ILE 734 HG23 0.04 -0.04 -0.08 -0.04 0.93 0.81 3hqwA1 ILE 734 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.71 3hqwA1 LEU 735 H 0.00 0.65 -0.10 -0.55 8.37 8.38 3hqwA1 LEU 735 HA 0.04 0.16 0.85 -0.75 4.35 4.63 3hqwA1 LEU 735 HB2 0.05 0.01 0.17 -0.04 1.64 1.83 3hqwA1 LEU 735 HB3 0.07 -0.02 0.06 -0.04 1.64 1.72 3hqwA1 LEU 735 HG 0.07 -0.06 -0.22 -0.04 1.64 1.39 3hqwA1 LEU 735 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.97 3hqwA1 LEU 735 HD23 0.08 0.06 -0.10 -0.04 0.89 0.89 3hqwA1 PRO 736 HA 0.00 0.14 0.47 -0.51 4.44 4.54 3hqwA1 PRO 736 HB2 0.02 -0.00 0.06 -0.04 2.28 2.32 3hqwA1 PRO 736 HB3 0.02 -0.05 0.10 -0.04 2.02 2.04 3hqwA1 PRO 736 HG2 0.03 -0.04 0.06 -0.04 2.03 2.04 3hqwA1 PRO 736 HG3 0.04 0.12 0.04 -0.04 2.03 2.18 3hqwA1 PRO 736 HD2 0.03 0.05 0.14 -0.04 3.68 3.86 3hqwA1 PRO 736 HD3 0.03 0.26 -0.44 -0.04 3.65 3.46 3hqwA1 PRO 737 HA 0.04 0.01 0.55 -0.51 4.44 4.53 3hqwA1 PRO 737 HB2 0.10 0.07 -0.04 -0.04 2.28 2.36 3hqwA1 PRO 737 HB3 0.08 -0.01 0.21 -0.04 2.02 2.26 3hqwA1 PRO 737 HG2 0.04 0.15 0.15 -0.04 2.03 2.34 3hqwA1 PRO 737 HG3 0.04 -0.05 0.10 -0.04 2.03 2.08 3hqwA1 PRO 737 HD2 0.04 0.06 -0.24 -0.04 3.68 3.50 3hqwA1 PRO 737 HD3 0.03 0.09 0.09 -0.04 3.65 3.82 3hqwA1 THR 738 H 0.00 0.64 -0.34 -0.55 8.28 8.03 3hqwA1 THR 738 HA -0.32 0.12 0.68 -0.75 4.39 4.11 3hqwA1 THR 738 HB -0.13 -0.13 0.11 -0.04 4.32 4.13 3hqwA1 THR 738 HG23 0.07 0.01 -0.03 -0.04 1.22 1.23 3hqwA1 GLU 739 H -0.07 0.48 -0.26 -0.55 8.60 8.21 3hqwA1 GLU 739 HA -0.08 -0.04 0.43 -0.75 4.29 3.85 3hqwA1 GLU 739 HB2 -0.03 0.17 0.19 -0.04 2.09 2.39 3hqwA1 GLU 739 HB3 -0.03 0.06 0.11 -0.04 1.99 2.08 3hqwA1 GLU 739 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 3hqwA1 GLU 739 HG3 -0.03 -0.08 -0.22 -0.04 2.34 1.96 3hqwA1 PRO 740 HA -0.06 -0.02 0.48 -0.51 4.44 4.33 3hqwA1 PRO 740 HB2 -0.24 0.05 0.01 -0.04 2.28 2.06 3hqwA1 PRO 740 HB3 0.09 -0.03 0.10 -0.04 2.02 2.14 3hqwA1 PRO 740 HG2 0.19 0.12 0.08 -0.04 2.03 2.38 3hqwA1 PRO 740 HG3 0.05 -0.01 0.06 -0.04 2.03 2.09 3hqwA1 PRO 740 HD2 -0.34 0.22 -0.19 -0.04 3.68 3.33 3hqwA1 PRO 740 HD3 -0.06 0.10 -0.00 -0.04 3.65 3.65 3hqwA1 LEU 741 H -0.50 0.53 -0.22 -0.55 8.37 7.64 3hqwA1 LEU 741 HA -0.28 0.09 0.49 -0.75 4.35 3.89 3hqwA1 LEU 741 HB2 -0.26 0.13 0.13 -0.04 1.64 1.60 3hqwA1 LEU 741 HB3 -0.63 -0.04 -0.01 -0.04 1.64 0.92 3hqwA1 LEU 741 HG -0.88 -0.02 0.06 -0.04 1.64 0.76 3hqwA1 LEU 741 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 3hqwA1 LEU 741 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 3hqwA1 LEU 742 H -0.16 0.32 -0.06 -0.55 8.37 7.93 3hqwA1 LEU 742 HA -0.07 0.01 0.45 -0.75 4.35 3.99 3hqwA1 LEU 742 HB2 0.02 0.07 -0.02 -0.04 1.64 1.67 3hqwA1 LEU 742 HB3 -0.04 0.14 0.14 -0.04 1.64 1.84 3hqwA1 LEU 742 HG 0.01 -0.04 -0.24 -0.04 1.64 1.33 3hqwA1 LEU 742 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 3hqwA1 LEU 742 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 3hqwA1 LYS 743 H -0.07 0.60 -0.07 -0.55 8.42 8.33 3hqwA1 LYS 743 HA -0.01 -0.00 0.39 -0.75 4.32 3.93 3hqwA1 LYS 743 HB2 -0.03 0.04 0.06 -0.04 1.87 1.91 3hqwA1 LYS 743 HB3 -0.03 0.09 0.10 -0.04 1.79 1.92 3hqwA1 LYS 743 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.33 3hqwA1 LYS 743 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 3hqwA1 LYS 743 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 3hqwA1 LYS 743 HD3 -0.01 0.03 -0.10 -0.04 1.68 1.57 3hqwA1 LYS 743 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3hqwA1 LYS 743 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3hqwA1 ALA 744 H -0.06 0.58 -0.17 -0.55 8.40 8.20 3hqwA1 ALA 744 HA -0.00 -0.07 0.41 -0.75 4.34 3.92 3hqwA1 ALA 744 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3hqwA1 CYS 745 H -0.08 0.47 -0.18 -0.55 8.50 8.16 3hqwA1 CYS 745 HA 0.19 0.34 0.56 -0.75 4.58 4.91 3hqwA1 CYS 745 HB2 -0.20 0.10 0.06 -0.04 2.97 2.89 3hqwA1 CYS 745 HB3 0.03 0.08 0.16 -0.04 2.97 3.20 3hqwA1 ARG 746 H 0.05 0.68 -0.04 -0.55 8.46 8.59 3hqwA1 ARG 746 HA 0.09 -0.03 0.46 -0.75 4.34 4.10 3hqwA1 ARG 746 HB2 0.02 0.17 0.17 -0.04 1.90 2.22 3hqwA1 ARG 746 HB3 0.02 -0.08 0.02 -0.04 1.80 1.72 3hqwA1 ARG 746 HG2 0.05 -0.07 0.04 -0.04 1.67 1.65 3hqwA1 ARG 746 HG3 0.04 0.22 0.05 -0.04 1.67 1.94 3hqwA1 ARG 746 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 3hqwA1 ARG 746 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 3hqwA1 ASP 747 H 0.02 0.55 -0.19 -0.55 8.40 8.24 3hqwA1 ASP 747 HA -0.04 -0.02 0.45 -0.75 4.63 4.26 3hqwA1 ASP 747 HB2 0.01 0.22 0.18 -0.04 2.71 3.08 3hqwA1 ASP 747 HB3 -0.03 -0.12 0.03 -0.04 2.70 2.54 3hqwA1 ASN 748 H 0.11 0.61 -0.13 -0.55 8.53 8.58 3hqwA1 ASN 748 HA -0.00 -0.06 0.56 -0.75 4.76 4.50 3hqwA1 ASN 748 HB2 0.42 0.26 0.24 -0.04 2.88 3.76 3hqwA1 ASN 748 HB3 0.48 -0.13 0.04 -0.04 2.79 3.14 3hqwA1 ASN 748 HD21 0.19 0.23 -0.21 -0.04 7.03 7.20 3hqwA1 ASN 748 HD22 0.26 0.48 -0.15 -0.04 7.74 8.29 3hqwA1 LEU 749 H 0.04 0.65 -0.04 -0.55 8.37 8.47 3hqwA1 LEU 749 HA -0.34 -0.03 0.50 -0.75 4.35 3.72 3hqwA1 LEU 749 HB2 0.06 0.00 0.12 -0.04 1.64 1.78 3hqwA1 LEU 749 HB3 0.02 0.19 0.21 -0.04 1.64 2.02 3hqwA1 LEU 749 HG -0.01 -0.01 -0.21 -0.04 1.64 1.38 3hqwA1 LEU 749 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 3hqwA1 LEU 749 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 3hqwA1 ASN 750 H -0.07 0.57 -0.15 -0.55 8.53 8.33 3hqwA1 ASN 750 HA -0.08 -0.01 0.40 -0.75 4.76 4.31 3hqwA1 ASN 750 HB2 -0.12 0.19 0.19 -0.04 2.88 3.09 3hqwA1 ASN 750 HB3 -0.12 -0.06 0.03 -0.04 2.79 2.59 3hqwA1 ASN 750 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 3hqwA1 ASN 750 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.61 3hqwA1 GLN 751 H -0.34 0.45 -0.20 -0.55 8.47 7.83 3hqwA1 GLN 751 HA -0.62 0.01 0.50 -0.75 4.36 3.49 3hqwA1 GLN 751 HB2 -1.16 0.14 0.22 -0.04 2.15 1.32 3hqwA1 GLN 751 HB3 -2.73 -0.07 0.04 -0.04 2.02 -0.79 3hqwA1 GLN 751 HG2 -0.52 0.23 0.10 -0.04 2.40 2.17 3hqwA1 GLN 751 HG3 -0.96 -0.10 0.04 -0.04 2.39 1.34 3hqwA1 GLN 751 HE21 -0.34 -0.01 -0.01 -0.04 6.97 6.56 3hqwA1 GLN 751 HE22 -0.34 0.05 -0.03 -0.04 7.69 7.32 3hqwA1 TRP 752 H -0.22 0.60 -0.07 -0.55 7.97 7.73 3hqwA1 TRP 752 HA -0.07 -0.01 0.47 -0.75 4.62 4.26 3hqwA1 TRP 752 HB2 -0.20 0.14 0.18 -0.04 3.23 3.30 3hqwA1 TRP 752 HB3 -0.03 -0.03 0.06 -0.04 3.23 3.19 3hqwA1 TRP 752 HD1 -0.43 0.08 -0.12 -0.04 7.22 6.71 3hqwA1 TRP 752 HE1 0.40 -0.00 -0.07 -0.04 10.20 10.49 3hqwA1 TRP 752 HE3 0.13 -0.03 0.09 -0.04 7.59 7.74 3hqwA1 TRP 752 HZ2 0.14 0.01 -0.05 -0.04 7.44 7.50 3hqwA1 TRP 752 HZ3 0.17 0.00 -0.04 -0.04 7.13 7.22 3hqwA1 TRP 752 HH2 0.14 0.01 -0.04 -0.04 7.19 7.26 3hqwA1 GLU 753 H -0.00 0.58 -0.14 -0.55 8.60 8.49 3hqwA1 GLU 753 HA 0.05 -0.01 0.45 -0.75 4.29 4.02 3hqwA1 GLU 753 HB2 -0.05 0.15 0.17 -0.04 2.09 2.33 3hqwA1 GLU 753 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.91 3hqwA1 GLU 753 HG2 0.02 -0.06 0.02 -0.04 2.34 2.29 3hqwA1 GLU 753 HG3 0.02 0.10 0.05 -0.04 2.34 2.47 3hqwA1 LYS 754 H -0.15 0.48 -0.23 -0.55 8.42 7.97 3hqwA1 LYS 754 HA -0.07 -0.01 0.44 -0.75 4.32 3.93 3hqwA1 LYS 754 HB2 -0.18 0.04 0.13 -0.04 1.87 1.82 3hqwA1 LYS 754 HB3 -0.28 0.14 0.18 -0.04 1.79 1.79 3hqwA1 LYS 754 HG2 -0.11 0.00 -0.10 -0.04 1.46 1.21 3hqwA1 LYS 754 HG3 -0.10 -0.04 0.05 -0.04 1.46 1.33 3hqwA1 LYS 754 HD2 -0.26 0.00 0.00 -0.04 1.69 1.39 3hqwA1 LYS 754 HD3 -0.13 -0.03 -0.02 -0.04 1.68 1.46 3hqwA1 LYS 754 HE2 -0.13 -0.04 -0.01 -0.04 2.99 2.77 3hqwA1 LYS 754 HE3 -0.11 -0.01 0.00 -0.04 2.99 2.83 3hqwA1 VAL 755 H -0.10 0.44 -0.14 -0.55 8.24 7.89 3hqwA1 VAL 755 HA 0.00 -0.00 0.39 -0.75 4.13 3.76 3hqwA1 VAL 755 HB 0.24 0.15 0.21 -0.04 2.12 2.67 3hqwA1 VAL 755 HG13 0.22 -0.02 -0.08 -0.04 0.97 1.05 3hqwA1 VAL 755 HG23 -0.10 0.04 0.05 -0.04 0.95 0.89 3hqwA1 ILE 756 H 0.09 0.39 -0.24 -0.55 8.25 7.94 3hqwA1 ILE 756 HA 0.07 -0.01 0.39 -0.75 4.18 3.88 3hqwA1 ILE 756 HB 0.06 0.16 0.16 -0.04 1.89 2.22 3hqwA1 ILE 756 HG12 0.09 -0.07 -0.02 -0.04 1.49 1.45 3hqwA1 ILE 756 HG13 0.16 0.04 0.02 -0.04 1.21 1.40 3hqwA1 ILE 756 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 3hqwA1 ILE 756 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.71 3hqwA1 ARG 757 H 0.01 0.45 -0.21 -0.55 8.46 8.15 3hqwA1 ARG 757 HA 0.01 -0.00 0.25 -0.75 4.34 3.84 3hqwA1 ARG 757 HB2 -0.02 0.11 0.14 -0.04 1.90 2.09 3hqwA1 ARG 757 HB3 -0.01 -0.07 0.07 -0.04 1.80 1.75 3hqwA1 ARG 757 HG2 -0.00 -0.05 -0.00 -0.04 1.67 1.57 3hqwA1 ARG 757 HG3 -0.01 0.14 0.00 -0.04 1.67 1.76 3hqwA1 ARG 757 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 3hqwA1 ARG 757 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09