============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. HIS 3 0.900 38.645 21.010 -64.756 -99.200 -91.000 PHE 8 1.000 29.479 19.093 -53.483 -99.200 -91.000 PHE 27 1.000 25.211 7.751 -47.934 -99.200 -91.000 TYR 39 0.840 24.820 27.339 -47.804 -99.200 -91.000 HIS 41 0.900 23.747 21.547 -39.655 -99.200 -91.000 TYR 50 0.840 15.060 19.417 -31.186 -99.200 -91.000 HIS 56 0.900 16.010 27.959 -41.297 -99.200 -91.000 TYR 69 0.840 0.187 21.426 -24.760 -99.200 -91.000 TRP 73 1.040 8.972 23.147 -31.300 -99.200 -91.000 TRP6 73 1.020 9.404 25.411 -31.830 -99.200 -91.000 TRP 113 1.040 11.836 -7.833 -57.377 -99.200 -91.000 TRP6 113 1.020 11.556 -8.156 -59.701 -99.200 -91.000 PHE 119 1.000 16.085 2.670 -56.855 -99.200 -91.000 PHE 123 1.000 19.588 7.320 -57.587 -99.200 -91.000 PHE 127 1.000 16.826 10.316 -54.747 -99.200 -91.000 TYR 137 0.840 19.617 20.409 -42.556 -99.200 -91.000 PHE 141 1.000 19.877 6.567 -38.838 -99.200 -91.000 TYR 162 0.840 8.208 16.673 -39.873 -99.200 -91.000 PHE 186 1.000 28.206 4.391 -43.701 -99.200 -91.000 HIS 191 0.900 13.454 12.607 -47.081 -99.200 -91.000 TRP 207 1.040 4.743 18.332 -46.186 -99.200 -91.000 TRP6 207 1.020 5.665 17.989 -44.036 -99.200 -91.000 HIS 218 0.900 12.484 -0.084 -48.226 -99.200 -91.000 PHE 228 1.000 12.618 12.697 -55.735 -99.200 -91.000 TYR 232 0.840 2.740 12.058 -42.104 -99.200 -91.000 PHE 243 1.000 19.293 0.764 -39.764 -99.200 -91.000 TRP 257 1.040 20.123 -9.981 -35.970 -99.200 -91.000 TRP6 257 1.020 18.943 -7.940 -36.175 -99.200 -91.000 HIS 261 0.900 4.181 -3.092 -36.846 -99.200 -91.000 TYR 276 0.840 11.618 -6.553 -19.173 -99.200 -91.000 PHE 281 1.000 -1.565 -6.292 -29.831 -99.200 -91.000 TRP 300 1.040 -1.495 -7.561 -11.270 -99.200 -91.000 TRP6 300 1.020 -0.290 -9.181 -12.507 -99.200 -91.000 TRP 311 1.040 16.028 -4.137 -34.663 -99.200 -91.000 TRP6 311 1.020 17.981 -2.877 -35.104 -99.200 -91.000 PHE 314 1.000 15.655 -17.571 -28.960 -99.200 -91.000 PHE 329 1.000 7.507 5.838 -26.285 -99.200 -91.000 PHE 330 1.000 5.855 9.453 -36.784 -99.200 -91.000 PHE 354 1.000 1.725 17.153 -29.892 -99.200 -91.000 TYR 366 0.840 -10.349 19.258 -28.966 -99.200 -91.000 TRP 367 1.040 -5.983 13.756 -30.019 -99.200 -91.000 TRP6 367 1.020 -3.889 14.710 -29.481 -99.200 -91.000 TRP 383 1.040 -6.380 17.906 -41.107 -99.200 -91.000 TRP6 383 1.020 -5.146 17.225 -43.000 -99.200 -91.000 TRP 388 1.040 -13.198 21.162 -37.213 -99.200 -91.000 TRP6 388 1.020 -13.682 20.079 -35.166 -99.200 -91.000 HIS 398 0.900 -4.721 12.448 -42.550 -99.200 -91.000 PHE 403 1.000 1.839 10.320 -29.412 -99.200 -91.000 TRP 417 1.040 14.424 3.709 -21.756 -99.200 -91.000 TRP6 417 1.020 14.671 4.631 -23.922 -99.200 -91.000 PHE 430 1.000 2.485 -13.685 -33.198 -99.200 -91.000 TYR 442 0.840 -5.966 -18.328 -30.049 -99.200 -91.000 TRP 447 1.040 9.098 -21.694 -32.261 -99.200 -91.000 TRP6 447 1.020 9.149 -19.615 -31.138 -99.200 -91.000 HIS 449 0.900 -1.586 -23.616 -32.413 -99.200 -91.000 PHE 452 1.000 -2.244 -22.005 -38.402 -99.200 -91.000 HIS 466 0.900 -5.586 -13.716 -44.553 -99.200 -91.000 PHE 469 1.000 4.843 -14.402 -37.566 -99.200 -91.000 PHE 474 1.000 5.374 -1.899 -41.450 -99.200 -91.000 PHE 475 1.000 6.302 -10.378 -43.616 -99.200 -91.000 TYR 477 0.840 13.445 -12.444 -44.675 -99.200 -91.000 PHE 479 1.000 4.438 -14.773 -44.040 -99.200 -91.000 TYR 482 0.840 8.750 -13.003 -40.557 -99.200 -91.000 HIS 485 0.900 15.724 -16.137 -39.104 -99.200 -91.000 TRP 486 1.040 9.383 -15.320 -36.660 -99.200 -91.000 TRP6 486 1.020 8.676 -15.002 -34.426 -99.200 -91.000 HIS 491 0.900 14.258 -27.790 -35.386 -99.200 -91.000 PHE 501 1.000 0.468 -16.344 -23.411 -99.200 -91.000 HIS 502 0.900 -4.968 -13.954 -32.157 -99.200 -91.000 TRP 505 1.040 -6.674 -5.701 -26.763 -99.200 -91.000 TRP6 505 1.020 -6.246 -7.352 -25.121 -99.200 -91.000 PHE 506 1.000 -9.689 -3.744 -30.965 -99.200 -91.000 PHE 514 1.000 -15.845 -2.410 -29.647 -99.200 -91.000 TRP 516 1.040 -11.327 -7.101 -22.438 -99.200 -91.000 TRP6 516 1.020 -11.698 -8.331 -20.456 -99.200 -91.000 PHE 519 1.000 -9.507 2.115 -24.008 -99.200 -91.000 TRP 528 1.040 -5.175 -17.565 -18.240 -99.200 -91.000 TRP6 528 1.020 -4.543 -18.183 -20.439 -99.200 -91.000 PHE 530 1.000 4.005 -12.512 -13.862 -99.200 -91.000 TYR 546 0.840 -3.096 -25.973 -23.638 -99.200 -91.000 PHE 567 1.000 -12.180 -15.984 -22.547 -99.200 -91.000 PHE 573 1.000 -14.882 -16.764 -36.716 -99.200 -91.000 TRP 574 1.040 -12.696 -20.662 -34.406 -99.200 -91.000 TRP6 574 1.020 -10.531 -19.774 -34.784 -99.200 -91.000 TYR 584 0.840 -2.587 -14.468 -46.429 -99.200 -91.000 TYR 595 0.840 5.899 -31.897 -44.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rk8B1 GLN 4 HA 0.00 -0.14 0.20 -0.75 4.36 3.67 2rk8B1 GLN 4 HB2 0.00 0.06 0.03 -0.04 2.15 2.20 2rk8B1 GLN 4 HB3 0.00 0.12 -0.14 -0.04 2.02 1.96 2rk8B1 GLN 4 HG2 0.03 -0.08 0.00 -0.04 2.40 2.31 2rk8B1 GLN 4 HG3 0.02 0.06 -0.00 -0.04 2.39 2.42 2rk8B1 GLN 4 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.94 2rk8B1 GLN 4 HE22 0.01 0.09 0.00 -0.04 7.69 7.75 2rk8B1 LEU 5 H -0.05 0.02 0.11 -0.55 8.37 7.90 2rk8B1 LEU 5 HA -0.14 0.23 0.84 -0.75 4.35 4.53 2rk8B1 LEU 5 HB2 -0.19 -0.06 0.09 -0.04 1.64 1.43 2rk8B1 LEU 5 HB3 -0.35 0.01 0.10 -0.04 1.64 1.36 2rk8B1 LEU 5 HG -0.06 0.01 -0.08 -0.04 1.64 1.46 2rk8B1 LEU 5 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 2rk8B1 LEU 5 HD23 -0.08 0.02 0.05 -0.04 0.89 0.84 2rk8B1 HIS 6 H -0.02 -0.11 -0.01 -0.55 8.41 7.72 2rk8B1 HIS 6 HA -0.01 0.28 0.68 -0.75 4.63 4.82 2rk8B1 HIS 6 HB2 -0.01 -0.10 0.14 -0.04 3.26 3.26 2rk8B1 HIS 6 HB3 -0.02 -0.01 0.19 -0.04 3.20 3.32 2rk8B1 HIS 6 HD2 -0.00 -0.04 -0.06 -0.04 6.97 6.82 2rk8B1 HIS 6 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.70 2rk8B1 ASN 7 H 0.11 0.15 0.11 -0.55 8.53 8.36 2rk8B1 ASN 7 HA 0.00 0.19 0.79 -0.75 4.76 4.99 2rk8B1 ASN 7 HB2 -0.01 0.03 0.05 -0.04 2.88 2.90 2rk8B1 ASN 7 HB3 -0.03 0.03 0.15 -0.04 2.79 2.91 2rk8B1 ASN 7 HD21 0.04 0.09 -0.16 -0.04 7.03 6.96 2rk8B1 ASN 7 HD22 0.07 -0.07 -0.13 -0.04 7.74 7.57 2rk8B1 GLY 8 H 0.03 -0.00 0.03 -0.55 8.43 7.94 2rk8B1 GLY 8 HA2 -0.11 0.23 0.42 -0.51 4.01 4.04 2rk8B1 GLY 8 HA3 -0.02 0.03 0.26 -0.51 4.01 3.77 2rk8B1 LEU 9 H 0.02 -0.01 0.03 -0.55 8.37 7.86 2rk8B1 LEU 9 HA 0.12 0.18 0.39 -0.75 4.35 4.29 2rk8B1 LEU 9 HB2 0.05 -0.03 0.05 -0.04 1.64 1.67 2rk8B1 LEU 9 HB3 0.08 0.02 -0.03 -0.04 1.64 1.67 2rk8B1 LEU 9 HG 0.06 0.04 -0.01 -0.04 1.64 1.69 2rk8B1 LEU 9 HD13 0.08 0.02 -0.06 -0.04 0.93 0.93 2rk8B1 LEU 9 HD23 0.05 -0.02 0.02 -0.04 0.89 0.89 2rk8B1 ASP 10 H -0.00 0.04 -0.26 -0.55 8.40 7.63 2rk8B1 ASP 10 HA 0.09 0.05 0.57 -0.75 4.63 4.58 2rk8B1 ASP 10 HB2 0.02 0.04 0.03 -0.04 2.71 2.76 2rk8B1 ASP 10 HB3 -0.01 0.07 0.06 -0.04 2.70 2.78 2rk8B1 PHE 11 H 0.24 0.17 0.15 -0.55 8.34 8.35 2rk8B1 PHE 11 HA 0.01 0.29 0.67 -0.75 4.62 4.83 2rk8B1 PHE 11 HB2 0.01 0.01 0.07 -0.04 3.15 3.20 2rk8B1 PHE 11 HB3 0.01 -0.06 0.03 -0.04 3.06 3.00 2rk8B1 PHE 11 HD2 0.00 0.01 -0.10 -0.04 7.28 7.15 2rk8B1 PHE 11 HE2 -0.01 0.09 -0.12 -0.04 7.38 7.29 2rk8B1 PHE 11 HZ -0.01 0.07 -0.17 -0.04 7.32 7.17 2rk8B1 SER 12 H 0.07 0.10 -0.27 -0.55 8.46 7.82 2rk8B1 SER 12 HA 0.07 0.00 0.32 -0.75 4.49 4.13 2rk8B1 SER 12 HB2 0.02 0.05 0.04 -0.04 3.95 4.02 2rk8B1 SER 12 HB3 0.03 0.07 -0.00 -0.04 3.93 3.98 2rk8B1 ALA 13 H 0.00 0.16 -0.25 -0.55 8.40 7.77 2rk8B1 ALA 13 HA 0.02 0.08 0.33 -0.75 4.34 4.02 2rk8B1 ALA 13 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2rk8B1 LYS 14 H 0.10 0.36 -0.55 -0.55 8.42 7.78 2rk8B1 LYS 14 HA 0.18 0.00 0.69 -0.75 4.32 4.43 2rk8B1 LYS 14 HB2 0.31 0.09 0.01 -0.04 1.87 2.25 2rk8B1 LYS 14 HB3 0.24 0.00 0.06 -0.04 1.79 2.04 2rk8B1 LYS 14 HG2 0.07 0.00 -0.02 -0.04 1.46 1.47 2rk8B1 LYS 14 HG3 -0.01 0.00 -0.12 -0.04 1.46 1.29 2rk8B1 LYS 14 HD2 0.21 -0.07 -0.07 -0.04 1.69 1.71 2rk8B1 LYS 14 HD3 0.21 0.12 -0.17 -0.04 1.68 1.81 2rk8B1 LYS 14 HE2 -0.09 0.00 -0.02 -0.04 2.99 2.83 2rk8B1 LYS 14 HE3 0.04 0.03 -0.01 -0.04 2.99 3.00 2rk8B1 VAL 15 H 0.08 0.48 -0.12 -0.55 8.24 8.13 2rk8B1 VAL 15 HA 0.06 0.12 0.75 -0.75 4.13 4.30 2rk8B1 VAL 15 HB 0.03 0.10 0.16 -0.04 2.12 2.36 2rk8B1 VAL 15 HG13 -0.01 -0.05 -0.33 -0.04 0.97 0.54 2rk8B1 VAL 15 HG23 0.07 -0.04 -0.04 -0.04 0.95 0.90 2rk8B1 ILE 16 H -0.01 0.64 0.40 -0.55 8.25 8.73 2rk8B1 ILE 16 HA -0.09 0.22 0.82 -0.75 4.18 4.38 2rk8B1 ILE 16 HB -0.18 -0.04 0.09 -0.04 1.89 1.71 2rk8B1 ILE 16 HG12 -0.02 0.07 -0.13 -0.04 1.49 1.36 2rk8B1 ILE 16 HG13 -0.03 -0.07 -0.18 -0.04 1.21 0.89 2rk8B1 ILE 16 HG23 -0.45 0.04 -0.10 -0.04 0.93 0.38 2rk8B1 ILE 16 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.58 2rk8B1 GLN 17 H -0.11 0.23 0.20 -0.55 8.47 8.24 2rk8B1 GLN 17 HA -0.13 0.11 0.37 -0.75 4.36 3.96 2rk8B1 GLN 17 HB2 -0.41 0.11 0.05 -0.04 2.15 1.86 2rk8B1 GLN 17 HB3 -0.73 -0.13 0.07 -0.04 2.02 1.19 2rk8B1 GLN 17 HG2 -0.19 0.12 -0.10 -0.04 2.40 2.18 2rk8B1 GLN 17 HG3 -0.14 -0.02 0.12 -0.04 2.39 2.31 2rk8B1 GLN 17 HE21 0.07 -0.24 0.08 -0.04 6.97 6.83 2rk8B1 GLN 17 HE22 -0.08 0.34 0.09 -0.04 7.69 8.00 2rk8B1 GLY 18 H -0.07 0.13 0.11 -0.55 8.43 8.05 2rk8B1 GLY 18 HA2 -0.03 0.04 0.32 -0.51 4.01 3.82 2rk8B1 GLY 18 HA3 -0.04 0.10 0.56 -0.51 4.01 4.12 2rk8B1 SER 19 H -0.01 0.27 0.13 -0.55 8.46 8.30 2rk8B1 SER 19 HA 0.00 0.18 0.78 -0.75 4.49 4.70 2rk8B1 SER 19 HB2 -0.00 0.17 -0.22 -0.04 3.95 3.86 2rk8B1 SER 19 HB3 -0.00 -0.00 0.00 -0.04 3.93 3.89 2rk8B1 LEU 20 H 0.02 0.23 0.13 -0.55 8.37 8.21 2rk8B1 LEU 20 HA 0.02 0.12 0.52 -0.75 4.35 4.26 2rk8B1 LEU 20 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 2rk8B1 LEU 20 HB3 0.04 0.06 0.03 -0.04 1.64 1.74 2rk8B1 LEU 20 HG 0.05 0.00 -0.02 -0.04 1.64 1.63 2rk8B1 LEU 20 HD13 0.11 0.01 -0.13 -0.04 0.93 0.88 2rk8B1 LEU 20 HD23 0.03 0.03 -0.05 -0.04 0.89 0.85 2rk8B1 ASP 21 H 0.02 0.04 -0.14 -0.55 8.40 7.77 2rk8B1 ASP 21 HA 0.02 0.12 0.38 -0.75 4.63 4.40 2rk8B1 ASP 21 HB2 0.01 -0.01 -0.05 -0.04 2.71 2.63 2rk8B1 ASP 21 HB3 0.01 0.07 0.02 -0.04 2.70 2.77 2rk8B1 SER 22 H 0.01 0.06 -0.50 -0.55 8.46 7.48 2rk8B1 SER 22 HA 0.00 0.12 0.47 -0.75 4.49 4.34 2rk8B1 SER 22 HB2 -0.00 0.06 0.06 -0.04 3.95 4.02 2rk8B1 SER 22 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2rk8B1 LEU 23 H 0.01 0.16 -0.36 -0.55 8.37 7.63 2rk8B1 LEU 23 HA -0.01 0.09 0.43 -0.75 4.35 4.11 2rk8B1 LEU 23 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 2rk8B1 LEU 23 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 2rk8B1 LEU 23 HG 0.01 0.13 0.08 -0.04 1.64 1.81 2rk8B1 LEU 23 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 2rk8B1 LEU 23 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2rk8B1 PRO 24 HA 0.02 0.08 0.55 -0.51 4.44 4.57 2rk8B1 PRO 24 HB2 -0.00 -0.19 0.03 -0.04 2.28 2.08 2rk8B1 PRO 24 HB3 0.02 0.15 -0.01 -0.04 2.02 2.15 2rk8B1 PRO 24 HG2 -0.06 0.11 0.11 -0.04 2.03 2.15 2rk8B1 PRO 24 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 2rk8B1 PRO 24 HD2 -0.05 -0.01 0.20 -0.04 3.68 3.78 2rk8B1 PRO 24 HD3 -0.02 0.22 0.19 -0.04 3.65 4.00 2rk8B1 GLN 25 H 0.04 0.19 0.14 -0.55 8.47 8.29 2rk8B1 GLN 25 HA 0.05 0.00 0.31 -0.75 4.36 3.96 2rk8B1 GLN 25 HB2 0.04 0.00 0.16 -0.04 2.15 2.31 2rk8B1 GLN 25 HB3 0.05 -0.04 0.14 -0.04 2.02 2.13 2rk8B1 GLN 25 HG2 0.05 -0.01 -0.18 -0.04 2.40 2.21 2rk8B1 GLN 25 HG3 0.04 0.00 0.02 -0.04 2.39 2.41 2rk8B1 GLN 25 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 2rk8B1 GLN 25 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 2rk8B1 GLU 26 H 0.11 0.19 -0.13 -0.55 8.60 8.22 2rk8B1 GLU 26 HA 0.14 0.05 0.39 -0.75 4.29 4.11 2rk8B1 GLU 26 HB2 0.27 0.09 0.01 -0.04 2.09 2.43 2rk8B1 GLU 26 HB3 0.22 0.06 -0.01 -0.04 1.99 2.22 2rk8B1 GLU 26 HG2 0.07 -0.06 0.03 -0.04 2.34 2.35 2rk8B1 GLU 26 HG3 0.04 0.11 0.00 -0.04 2.34 2.45 2rk8B1 VAL 27 H 0.10 0.21 -0.33 -0.55 8.24 7.67 2rk8B1 VAL 27 HA 0.13 0.07 0.48 -0.75 4.13 4.06 2rk8B1 VAL 27 HB -0.06 0.11 0.09 -0.04 2.12 2.23 2rk8B1 VAL 27 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.72 2rk8B1 VAL 27 HG23 -0.61 0.01 -0.04 -0.04 0.95 0.28 2rk8B1 ARG 28 H 0.06 0.59 -0.13 -0.55 8.46 8.43 2rk8B1 ARG 28 HA 0.05 -0.04 0.43 -0.75 4.34 4.03 2rk8B1 ARG 28 HB2 0.04 0.15 0.03 -0.04 1.90 2.08 2rk8B1 ARG 28 HB3 0.06 0.11 0.06 -0.04 1.80 1.98 2rk8B1 ARG 28 HG2 0.06 -0.02 -0.25 -0.04 1.67 1.42 2rk8B1 ARG 28 HG3 0.05 -0.13 0.04 -0.04 1.67 1.59 2rk8B1 ARG 28 HD2 0.04 0.21 -0.17 -0.04 3.22 3.25 2rk8B1 ARG 28 HD3 0.04 0.03 -0.08 -0.04 3.22 3.16 2rk8B1 LYS 29 H 0.11 0.56 -0.15 -0.55 8.42 8.38 2rk8B1 LYS 29 HA 0.08 -0.02 0.37 -0.75 4.32 3.99 2rk8B1 LYS 29 HB2 0.13 0.10 0.14 -0.04 1.87 2.20 2rk8B1 LYS 29 HB3 0.10 -0.00 -0.03 -0.04 1.79 1.82 2rk8B1 LYS 29 HG2 0.06 -0.04 0.01 -0.04 1.46 1.45 2rk8B1 LYS 29 HG3 0.07 0.08 0.01 -0.04 1.46 1.58 2rk8B1 LYS 29 HD2 0.07 0.00 -0.05 -0.04 1.69 1.66 2rk8B1 LYS 29 HD3 0.05 0.00 -0.03 -0.04 1.68 1.67 2rk8B1 LYS 29 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 2rk8B1 LYS 29 HE3 0.05 -0.05 -0.10 -0.04 2.99 2.85 2rk8B1 PHE 30 H 0.31 0.52 -0.18 -0.55 8.34 8.44 2rk8B1 PHE 30 HA 0.07 0.01 0.46 -0.75 4.62 4.40 2rk8B1 PHE 30 HB2 0.24 0.06 0.14 -0.04 3.15 3.54 2rk8B1 PHE 30 HB3 0.18 0.11 0.19 -0.04 3.06 3.50 2rk8B1 PHE 30 HD2 0.11 -0.01 -0.01 -0.04 7.28 7.32 2rk8B1 PHE 30 HE2 0.10 0.04 -0.06 -0.04 7.38 7.42 2rk8B1 PHE 30 HZ 0.11 0.06 -0.30 -0.04 7.32 7.15 2rk8B1 VAL 31 H 0.08 0.64 -0.10 -0.55 8.24 8.31 2rk8B1 VAL 31 HA -0.29 0.02 0.37 -0.75 4.13 3.48 2rk8B1 VAL 31 HB -0.01 0.06 0.17 -0.04 2.12 2.31 2rk8B1 VAL 31 HG13 -0.08 -0.03 -0.19 -0.04 0.97 0.63 2rk8B1 VAL 31 HG23 0.01 0.05 -0.04 -0.04 0.95 0.92 2rk8B1 GLU 32 H -0.01 0.83 0.07 -0.55 8.60 8.94 2rk8B1 GLU 32 HA -0.17 -0.02 0.41 -0.75 4.29 3.76 2rk8B1 GLU 32 HB2 0.05 0.13 0.13 -0.04 2.09 2.36 2rk8B1 GLU 32 HB3 0.09 0.06 0.03 -0.04 1.99 2.13 2rk8B1 GLU 32 HG2 0.14 -0.08 0.08 -0.04 2.34 2.44 2rk8B1 GLU 32 HG3 0.05 -0.00 0.05 -0.04 2.34 2.40 2rk8B1 GLY 33 H -0.01 0.64 -0.14 -0.55 8.43 8.38 2rk8B1 GLY 33 HA2 0.02 -0.01 0.43 -0.51 4.01 3.95 2rk8B1 GLY 33 HA3 0.02 0.12 0.32 -0.51 4.01 3.95 2rk8B1 ASN 34 H -0.17 0.49 -0.20 -0.55 8.53 8.11 2rk8B1 ASN 34 HA -0.06 0.04 0.65 -0.75 4.76 4.63 2rk8B1 ASN 34 HB2 -0.34 0.17 0.14 -0.04 2.88 2.81 2rk8B1 ASN 34 HB3 -0.15 -0.07 0.04 -0.04 2.79 2.57 2rk8B1 ASN 34 HD21 0.05 -0.06 -0.02 -0.04 7.03 6.96 2rk8B1 ASN 34 HD22 -0.73 0.32 0.08 -0.04 7.74 7.37 2rk8B1 ALA 35 H -0.30 0.54 -0.11 -0.55 8.40 7.99 2rk8B1 ALA 35 HA -0.42 -0.01 0.55 -0.75 4.34 3.71 2rk8B1 ALA 35 HB3 -1.29 0.03 0.07 -0.04 1.41 0.17 2rk8B1 GLN 36 H -0.19 0.65 -0.10 -0.55 8.47 8.28 2rk8B1 GLN 36 HA 0.31 0.03 0.38 -0.75 4.36 4.32 2rk8B1 GLN 36 HB2 0.06 0.16 0.18 -0.04 2.15 2.50 2rk8B1 GLN 36 HB3 0.12 -0.07 0.01 -0.04 2.02 2.03 2rk8B1 GLN 36 HG2 0.27 -0.05 0.00 -0.04 2.40 2.58 2rk8B1 GLN 36 HG3 0.34 0.05 0.08 -0.04 2.39 2.82 2rk8B1 GLN 36 HE21 0.11 -0.11 -0.05 -0.04 6.97 6.88 2rk8B1 GLN 36 HE22 0.23 0.28 0.12 -0.04 7.69 8.28 2rk8B1 LEU 37 H -0.02 0.29 -0.27 -0.55 8.37 7.82 2rk8B1 LEU 37 HA 0.04 0.06 0.50 -0.75 4.35 4.19 2rk8B1 LEU 37 HB2 0.06 0.01 0.07 -0.04 1.64 1.74 2rk8B1 LEU 37 HB3 0.02 0.01 0.17 -0.04 1.64 1.80 2rk8B1 LEU 37 HG 0.02 0.04 -0.46 -0.04 1.64 1.19 2rk8B1 LEU 37 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2rk8B1 LEU 37 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.83 2rk8B1 CYS 38 H -0.04 0.75 0.01 -0.55 8.50 8.68 2rk8B1 CYS 38 HA 0.03 0.14 0.61 -0.75 4.58 4.60 2rk8B1 CYS 38 HB2 -0.03 0.13 0.07 -0.04 2.97 3.09 2rk8B1 CYS 38 HB3 0.02 -0.17 0.01 -0.04 2.97 2.80 2rk8B1 GLN 39 H -0.01 0.48 -0.23 -0.55 8.47 8.17 2rk8B1 GLN 39 HA 0.12 0.00 0.27 -0.75 4.36 4.00 2rk8B1 GLN 39 HB2 0.02 0.07 -0.08 -0.04 2.15 2.11 2rk8B1 GLN 39 HB3 0.04 0.00 0.16 -0.04 2.02 2.17 2rk8B1 GLN 39 HG2 0.05 0.00 -0.24 -0.04 2.40 2.17 2rk8B1 GLN 39 HG3 0.03 0.00 -0.06 -0.04 2.39 2.32 2rk8B1 GLN 39 HE21 0.03 -0.07 0.00 -0.04 6.97 6.90 2rk8B1 GLN 39 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 2rk8B1 PRO 40 HA -0.03 0.33 0.39 -0.51 4.44 4.61 2rk8B1 PRO 40 HB2 -0.04 0.09 0.04 -0.04 2.28 2.33 2rk8B1 PRO 40 HB3 -0.06 -0.04 -0.00 -0.04 2.02 1.88 2rk8B1 PRO 40 HG2 -0.13 0.02 -0.09 -0.04 2.03 1.78 2rk8B1 PRO 40 HG3 -0.18 -0.02 -0.01 -0.04 2.03 1.78 2rk8B1 PRO 40 HD2 -0.18 0.29 0.22 -0.04 3.68 3.97 2rk8B1 PRO 40 HD3 -0.10 0.04 -0.11 -0.04 3.65 3.44 2rk8B1 GLU 41 H -0.09 0.47 0.35 -0.55 8.60 8.78 2rk8B1 GLU 41 HA -0.15 0.11 0.64 -0.75 4.29 4.13 2rk8B1 GLU 41 HB2 -0.20 -0.16 0.09 -0.04 2.09 1.78 2rk8B1 GLU 41 HB3 -0.39 0.01 -0.13 -0.04 1.99 1.45 2rk8B1 GLU 41 HG2 -1.18 -0.01 -0.12 -0.04 2.34 1.00 2rk8B1 GLU 41 HG3 -0.34 0.00 0.06 -0.04 2.34 2.02 2rk8B1 TYR 42 H -0.04 0.30 0.14 -0.55 8.29 8.14 2rk8B1 TYR 42 HA 0.03 0.32 0.89 -0.75 4.56 5.05 2rk8B1 TYR 42 HB2 -0.06 -0.12 -0.04 -0.04 3.06 2.79 2rk8B1 TYR 42 HB3 -0.03 -0.02 0.00 -0.04 2.98 2.89 2rk8B1 TYR 42 HD2 -0.00 0.04 -0.03 -0.04 7.15 7.12 2rk8B1 TYR 42 HE2 0.00 0.00 -0.05 -0.04 6.85 6.77 2rk8B1 ILE 43 H 0.15 0.66 0.28 -0.55 8.25 8.79 2rk8B1 ILE 43 HA -0.02 0.35 0.96 -0.75 4.18 4.72 2rk8B1 ILE 43 HB 0.06 -0.07 -0.03 -0.04 1.89 1.80 2rk8B1 ILE 43 HG12 -0.09 0.07 -0.09 -0.04 1.49 1.33 2rk8B1 ILE 43 HG13 0.05 -0.00 -0.48 -0.04 1.21 0.74 2rk8B1 ILE 43 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.66 2rk8B1 ILE 43 HD13 -0.10 0.00 -0.15 -0.04 0.88 0.60 2rk8B1 HIS 44 H 0.01 0.71 0.23 -0.55 8.41 8.81 2rk8B1 HIS 44 HA -0.02 0.02 0.88 -0.75 4.63 4.76 2rk8B1 HIS 44 HB2 -0.13 0.03 -0.14 -0.04 3.26 2.97 2rk8B1 HIS 44 HB3 -0.22 0.01 0.05 -0.04 3.20 2.99 2rk8B1 HIS 44 HD2 0.17 -0.08 -0.71 -0.04 6.97 6.31 2rk8B1 HIS 44 HE1 0.08 -0.01 -0.06 -0.04 7.75 7.71 2rk8B1 ILE 45 H -0.08 0.57 0.16 -0.55 8.25 8.36 2rk8B1 ILE 45 HA 0.10 0.09 0.82 -0.75 4.18 4.44 2rk8B1 ILE 45 HB -0.02 0.01 0.14 -0.04 1.89 1.97 2rk8B1 ILE 45 HG12 0.03 0.03 -0.07 -0.04 1.49 1.43 2rk8B1 ILE 45 HG13 0.02 -0.05 -0.18 -0.04 1.21 0.95 2rk8B1 ILE 45 HG23 0.02 0.01 -0.10 -0.04 0.93 0.83 2rk8B1 ILE 45 HD13 0.00 0.01 -0.20 -0.04 0.88 0.65 2rk8B1 CYS 46 H 0.20 0.69 0.31 -0.55 8.50 9.15 2rk8B1 CYS 46 HA 0.31 -0.05 0.41 -0.75 4.58 4.49 2rk8B1 CYS 46 HB2 0.13 0.15 0.22 -0.04 2.97 3.43 2rk8B1 CYS 46 HB3 0.12 -0.16 -0.01 -0.04 2.97 2.88 2rk8B1 ASP 47 H 0.12 0.05 0.23 -0.55 8.40 8.24 2rk8B1 ASP 47 HA 0.03 0.22 0.96 -0.75 4.63 5.09 2rk8B1 ASP 47 HB2 0.02 0.01 0.20 -0.04 2.71 2.90 2rk8B1 ASP 47 HB3 0.01 0.13 0.06 -0.04 2.70 2.86 2rk8B1 GLY 48 H 0.07 0.04 0.03 -0.55 8.43 8.02 2rk8B1 GLY 48 HA2 0.00 0.07 0.21 -0.51 4.01 3.78 2rk8B1 GLY 48 HA3 0.01 0.35 0.50 -0.51 4.01 4.36 2rk8B1 SER 49 H 0.05 -0.12 -0.17 -0.55 8.46 7.67 2rk8B1 SER 49 HA 0.03 0.26 0.41 -0.75 4.49 4.43 2rk8B1 SER 49 HB2 0.04 -0.01 0.15 -0.04 3.95 4.09 2rk8B1 SER 49 HB3 0.03 0.15 0.06 -0.04 3.93 4.13 2rk8B1 GLU 50 H 0.05 0.24 0.20 -0.55 8.60 8.53 2rk8B1 GLU 50 HA 0.14 0.19 0.54 -0.75 4.29 4.41 2rk8B1 GLU 50 HB2 0.06 -0.04 0.16 -0.04 2.09 2.23 2rk8B1 GLU 50 HB3 0.10 0.05 0.04 -0.04 1.99 2.14 2rk8B1 GLU 50 HG2 0.09 0.08 0.08 -0.04 2.34 2.54 2rk8B1 GLU 50 HG3 0.05 0.01 0.11 -0.04 2.34 2.47 2rk8B1 GLU 51 H 0.06 0.10 -0.06 -0.55 8.60 8.15 2rk8B1 GLU 51 HA 0.06 0.00 0.41 -0.75 4.29 4.00 2rk8B1 GLU 51 HB2 0.05 0.00 0.08 -0.04 2.09 2.17 2rk8B1 GLU 51 HB3 0.04 0.00 0.02 -0.04 1.99 2.01 2rk8B1 GLU 51 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 2rk8B1 GLU 51 HG3 0.04 0.03 0.06 -0.04 2.34 2.43 2rk8B1 GLU 52 H 0.08 0.06 -0.22 -0.55 8.60 7.97 2rk8B1 GLU 52 HA 0.10 0.09 0.32 -0.75 4.29 4.04 2rk8B1 GLU 52 HB2 0.12 -0.02 0.10 -0.04 2.09 2.25 2rk8B1 GLU 52 HB3 0.10 0.10 0.07 -0.04 1.99 2.22 2rk8B1 GLU 52 HG2 0.10 0.10 -0.33 -0.04 2.34 2.17 2rk8B1 GLU 52 HG3 0.25 0.06 -0.01 -0.04 2.34 2.60 2rk8B1 TYR 53 H 0.17 0.44 -0.32 -0.55 8.29 8.03 2rk8B1 TYR 53 HA -0.07 0.02 0.37 -0.75 4.56 4.12 2rk8B1 TYR 53 HB2 -0.02 0.08 0.04 -0.04 3.06 3.12 2rk8B1 TYR 53 HB3 -0.00 0.06 0.17 -0.04 2.98 3.17 2rk8B1 TYR 53 HD2 -0.04 -0.05 -0.01 -0.04 7.15 7.00 2rk8B1 TYR 53 HE2 -0.04 -0.00 -0.02 -0.04 6.85 6.74 2rk8B1 GLY 54 H 0.07 0.71 0.01 -0.55 8.43 8.68 2rk8B1 GLY 54 HA2 -0.19 0.06 0.33 -0.51 4.01 3.71 2rk8B1 GLY 54 HA3 0.00 0.09 0.33 -0.51 4.01 3.92 2rk8B1 ARG 55 H -0.00 0.49 -0.15 -0.55 8.46 8.25 2rk8B1 ARG 55 HA -0.00 0.00 0.49 -0.75 4.34 4.08 2rk8B1 ARG 55 HB2 0.02 0.00 0.06 -0.04 1.90 1.94 2rk8B1 ARG 55 HB3 0.01 0.00 0.00 -0.04 1.80 1.77 2rk8B1 ARG 55 HG2 0.02 -0.01 0.00 -0.04 1.67 1.65 2rk8B1 ARG 55 HG3 0.03 0.08 0.06 -0.04 1.67 1.79 2rk8B1 ARG 55 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 2rk8B1 ARG 55 HD3 0.03 0.00 -0.08 -0.04 3.22 3.13 2rk8B1 LEU 56 H -0.06 0.48 -0.18 -0.55 8.37 8.06 2rk8B1 LEU 56 HA 0.02 0.06 0.57 -0.75 4.35 4.24 2rk8B1 LEU 56 HB2 -0.06 0.12 0.13 -0.04 1.64 1.79 2rk8B1 LEU 56 HB3 -0.14 0.09 0.10 -0.04 1.64 1.66 2rk8B1 LEU 56 HG -0.16 -0.03 -0.11 -0.04 1.64 1.30 2rk8B1 LEU 56 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2rk8B1 LEU 56 HD23 -0.35 -0.02 -0.03 -0.04 0.89 0.45 2rk8B1 LEU 57 H -0.35 0.60 -0.08 -0.55 8.37 7.99 2rk8B1 LEU 57 HA -0.57 0.02 0.42 -0.75 4.35 3.46 2rk8B1 LEU 57 HB2 -0.67 0.12 0.13 -0.04 1.64 1.18 2rk8B1 LEU 57 HB3 -1.89 -0.01 -0.09 -0.04 1.64 -0.39 2rk8B1 LEU 57 HG -0.91 0.06 0.01 -0.04 1.64 0.77 2rk8B1 LEU 57 HD13 -1.09 -0.00 -0.13 -0.04 0.93 -0.33 2rk8B1 LEU 57 HD23 -1.05 -0.01 -0.10 -0.04 0.89 -0.31 2rk8B1 ALA 58 H -0.18 0.50 -0.13 -0.55 8.40 8.04 2rk8B1 ALA 58 HA 0.05 0.04 0.38 -0.75 4.34 4.04 2rk8B1 ALA 58 HB3 0.06 0.02 0.11 -0.04 1.41 1.55 2rk8B1 HIS 59 H 0.04 0.41 -0.35 -0.55 8.41 7.97 2rk8B1 HIS 59 HA -0.00 0.01 0.50 -0.75 4.63 4.39 2rk8B1 HIS 59 HB2 -0.01 0.05 0.16 -0.04 3.26 3.42 2rk8B1 HIS 59 HB3 -0.05 0.13 0.22 -0.04 3.20 3.46 2rk8B1 HIS 59 HD2 0.02 -0.03 0.07 -0.04 6.97 6.99 2rk8B1 HIS 59 HE1 0.06 0.00 -0.00 -0.04 7.75 7.77 2rk8B1 MET 60 H -0.12 0.59 -0.06 -0.55 8.47 8.34 2rk8B1 MET 60 HA -0.22 0.02 0.45 -0.75 4.52 4.02 2rk8B1 MET 60 HB2 -0.18 0.16 0.10 -0.04 2.15 2.19 2rk8B1 MET 60 HB3 -0.06 -0.08 -0.03 -0.04 2.03 1.82 2rk8B1 MET 60 HG2 -0.12 -0.06 0.01 -0.04 2.63 2.41 2rk8B1 MET 60 HG3 -0.14 0.27 0.07 -0.04 2.56 2.72 2rk8B1 MET 60 HE3 0.09 -0.03 -0.13 -0.04 2.10 1.99 2rk8B1 GLN 61 H -0.05 0.51 -0.29 -0.55 8.47 8.08 2rk8B1 GLN 61 HA 0.13 0.32 0.55 -0.75 4.36 4.61 2rk8B1 GLN 61 HB2 0.28 0.00 0.03 -0.04 2.15 2.42 2rk8B1 GLN 61 HB3 0.15 0.13 0.19 -0.04 2.02 2.45 2rk8B1 GLN 61 HG2 0.16 0.01 -0.09 -0.04 2.40 2.45 2rk8B1 GLN 61 HG3 0.30 -0.03 0.07 -0.04 2.39 2.69 2rk8B1 GLN 61 HE21 0.10 0.00 0.01 -0.04 6.97 7.05 2rk8B1 GLN 61 HE22 0.13 -0.03 0.06 -0.04 7.69 7.81 2rk8B1 GLU 62 H 0.06 0.57 0.03 -0.55 8.60 8.71 2rk8B1 GLU 62 HA 0.06 0.01 0.45 -0.75 4.29 4.06 2rk8B1 GLU 62 HB2 0.08 0.00 0.17 -0.04 2.09 2.30 2rk8B1 GLU 62 HB3 0.10 0.00 0.19 -0.04 1.99 2.24 2rk8B1 GLU 62 HG2 0.08 -0.06 0.03 -0.04 2.34 2.35 2rk8B1 GLU 62 HG3 0.07 0.02 -0.07 -0.04 2.34 2.31 2rk8B1 GLU 63 H -0.05 0.47 -0.20 -0.55 8.60 8.28 2rk8B1 GLU 63 HA 0.01 0.06 0.48 -0.75 4.29 4.09 2rk8B1 GLU 63 HB2 -0.16 -0.00 0.14 -0.04 2.09 2.03 2rk8B1 GLU 63 HB3 -0.06 -0.02 0.13 -0.04 1.99 2.00 2rk8B1 GLU 63 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 2rk8B1 GLU 63 HG3 -0.32 0.11 0.05 -0.04 2.34 2.13 2rk8B1 GLY 64 H 0.03 0.36 -0.49 -0.55 8.43 7.78 2rk8B1 GLY 64 HA2 0.07 0.08 0.33 -0.51 4.01 3.98 2rk8B1 GLY 64 HA3 0.05 0.01 0.48 -0.51 4.01 4.03 2rk8B1 VAL 65 H 0.02 0.47 0.01 -0.55 8.24 8.20 2rk8B1 VAL 65 HA 0.10 0.24 0.72 -0.75 4.13 4.44 2rk8B1 VAL 65 HB -0.01 -0.12 0.14 -0.04 2.12 2.08 2rk8B1 VAL 65 HG13 0.06 -0.01 0.03 -0.04 0.97 1.01 2rk8B1 VAL 65 HG23 -0.03 0.03 0.02 -0.04 0.95 0.93 2rk8B1 ILE 66 H 0.09 0.23 -0.15 -0.55 8.25 7.88 2rk8B1 ILE 66 HA 0.22 0.29 0.73 -0.75 4.18 4.67 2rk8B1 ILE 66 HB 0.35 0.00 -0.09 -0.04 1.89 2.11 2rk8B1 ILE 66 HG12 -0.01 -0.14 -0.24 -0.04 1.49 1.06 2rk8B1 ILE 66 HG13 0.17 0.00 -0.33 -0.04 1.21 1.01 2rk8B1 ILE 66 HG23 0.22 -0.02 -0.23 -0.04 0.93 0.86 2rk8B1 ILE 66 HD13 -0.44 0.02 -0.12 -0.04 0.88 0.30 2rk8B1 ARG 67 H 0.27 0.66 0.31 -0.55 8.46 9.15 2rk8B1 ARG 67 HA 0.21 0.15 0.91 -0.75 4.34 4.85 2rk8B1 ARG 67 HB2 0.15 0.00 0.09 -0.04 1.90 2.10 2rk8B1 ARG 67 HB3 0.10 0.08 -0.03 -0.04 1.80 1.90 2rk8B1 ARG 67 HG2 0.10 0.02 0.03 -0.04 1.67 1.77 2rk8B1 ARG 67 HG3 0.12 0.04 -0.22 -0.04 1.67 1.56 2rk8B1 ARG 67 HD2 0.06 0.01 -0.04 -0.04 3.22 3.21 2rk8B1 ARG 67 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.19 2rk8B1 LYS 68 H 0.11 0.14 0.14 -0.55 8.42 8.26 2rk8B1 LYS 68 HA -0.53 0.17 0.76 -0.75 4.32 3.97 2rk8B1 LYS 68 HB2 -0.35 -0.04 0.08 -0.04 1.87 1.52 2rk8B1 LYS 68 HB3 -0.22 -0.02 0.07 -0.04 1.79 1.58 2rk8B1 LYS 68 HG2 -0.51 0.05 -0.18 -0.04 1.46 0.77 2rk8B1 LYS 68 HG3 -1.63 0.08 0.03 -0.04 1.46 -0.10 2rk8B1 LYS 68 HD2 -0.44 -0.04 -0.03 -0.04 1.69 1.15 2rk8B1 LYS 68 HD3 -0.24 0.00 -0.03 -0.04 1.68 1.37 2rk8B1 LYS 68 HE2 -0.58 -0.04 -0.01 -0.04 2.99 2.32 2rk8B1 LYS 68 HE3 -0.11 -0.03 -0.00 -0.04 2.99 2.81 2rk8B1 LEU 69 H -0.31 0.76 0.25 -0.55 8.37 8.52 2rk8B1 LEU 69 HA -0.08 0.07 0.82 -0.75 4.35 4.41 2rk8B1 LEU 69 HB2 0.09 -0.06 0.00 -0.04 1.64 1.63 2rk8B1 LEU 69 HB3 0.04 0.18 0.05 -0.04 1.64 1.87 2rk8B1 LEU 69 HG 0.09 -0.03 -0.30 -0.04 1.64 1.36 2rk8B1 LEU 69 HD13 0.19 -0.02 -0.30 -0.04 0.93 0.75 2rk8B1 LEU 69 HD23 0.03 0.01 -0.25 -0.04 0.89 0.65 2rk8B1 LYS 70 H -0.13 0.18 0.15 -0.55 8.42 8.06 2rk8B1 LYS 70 HA -0.16 0.06 0.24 -0.75 4.32 3.71 2rk8B1 LYS 70 HB2 -0.10 -0.00 0.09 -0.04 1.87 1.82 2rk8B1 LYS 70 HB3 -0.10 -0.03 0.06 -0.04 1.79 1.67 2rk8B1 LYS 70 HG2 -0.10 -0.05 0.02 -0.04 1.46 1.30 2rk8B1 LYS 70 HG3 -0.13 0.21 -0.15 -0.04 1.46 1.36 2rk8B1 LYS 70 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.53 2rk8B1 LYS 70 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 2rk8B1 LYS 70 HE2 -0.06 0.03 -0.11 -0.04 2.99 2.81 2rk8B1 LYS 70 HE3 -0.08 0.07 -0.14 -0.04 2.99 2.80 2rk8B1 LYS 71 H -0.30 0.24 -0.26 -0.55 8.42 7.54 2rk8B1 LYS 71 HA -0.26 0.06 0.47 -0.75 4.32 3.83 2rk8B1 LYS 71 HB2 -0.40 0.00 -0.41 -0.04 1.87 1.02 2rk8B1 LYS 71 HB3 -1.19 0.01 -0.24 -0.04 1.79 0.34 2rk8B1 LYS 71 HG2 -0.51 0.03 -0.08 -0.04 1.46 0.86 2rk8B1 LYS 71 HG3 -0.27 0.01 0.00 -0.04 1.46 1.16 2rk8B1 LYS 71 HD2 -0.24 -0.14 -0.18 -0.04 1.69 1.08 2rk8B1 LYS 71 HD3 -0.43 -0.05 -0.09 -0.04 1.68 1.07 2rk8B1 LYS 71 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.82 2rk8B1 LYS 71 HE3 -0.07 0.06 -0.04 -0.04 2.99 2.90 2rk8B1 TYR 72 H -0.23 0.31 -0.18 -0.55 8.29 7.64 2rk8B1 TYR 72 HA -0.02 0.18 0.82 -0.75 4.56 4.79 2rk8B1 TYR 72 HB2 0.00 -0.06 -0.05 -0.04 3.06 2.91 2rk8B1 TYR 72 HB3 0.03 0.32 0.13 -0.04 2.98 3.42 2rk8B1 TYR 72 HD2 -0.02 0.07 -0.05 -0.04 7.15 7.10 2rk8B1 TYR 72 HE2 -0.12 -0.06 -0.03 -0.04 6.85 6.60 2rk8B1 ASP 73 H 0.15 0.49 0.26 -0.55 8.40 8.75 2rk8B1 ASP 73 HA 0.02 0.10 0.79 -0.75 4.63 4.79 2rk8B1 ASP 73 HB2 0.05 0.04 0.10 -0.04 2.71 2.86 2rk8B1 ASP 73 HB3 0.07 0.07 0.28 -0.04 2.70 3.08 2rk8B1 ASN 74 H -0.05 0.23 0.18 -0.55 8.53 8.35 2rk8B1 ASN 74 HA -0.09 0.03 0.33 -0.75 4.76 4.28 2rk8B1 ASN 74 HB2 0.12 -0.01 -0.03 -0.04 2.88 2.92 2rk8B1 ASN 74 HB3 0.16 0.02 0.11 -0.04 2.79 3.04 2rk8B1 ASN 74 HD21 0.31 -0.03 0.01 -0.04 7.03 7.28 2rk8B1 ASN 74 HD22 0.26 0.03 0.08 -0.04 7.74 8.07 2rk8B1 CYS 75 H -0.24 0.23 -0.14 -0.55 8.50 7.80 2rk8B1 CYS 75 HA 0.19 0.24 0.97 -0.75 4.58 5.23 2rk8B1 CYS 75 HB2 0.19 -0.00 -0.06 -0.04 2.97 3.06 2rk8B1 CYS 75 HB3 0.39 0.07 0.01 -0.04 2.97 3.40 2rk8B1 TRP 76 H 0.44 0.67 0.41 -0.55 7.97 8.94 2rk8B1 TRP 76 HA 0.15 0.22 1.03 -0.75 4.62 5.27 2rk8B1 TRP 76 HB2 0.12 -0.04 -0.04 -0.04 3.23 3.23 2rk8B1 TRP 76 HB3 0.11 0.01 -0.09 -0.04 3.23 3.22 2rk8B1 TRP 76 HD1 0.07 0.12 -0.32 -0.04 7.22 7.05 2rk8B1 TRP 76 HE1 -0.03 0.02 -0.24 -0.04 10.20 9.91 2rk8B1 TRP 76 HE3 0.06 0.04 -0.48 -0.04 7.59 7.16 2rk8B1 TRP 76 HZ2 -0.04 -0.02 -0.09 -0.04 7.44 7.25 2rk8B1 TRP 76 HZ3 0.02 0.00 -0.17 -0.04 7.13 6.95 2rk8B1 TRP 76 HH2 -0.00 -0.01 -0.12 -0.04 7.19 7.02 2rk8B1 LEU 77 H 0.37 0.73 0.35 -0.55 8.37 9.27 2rk8B1 LEU 77 HA 0.37 0.28 1.08 -0.75 4.35 5.32 2rk8B1 LEU 77 HB2 0.22 -0.00 -0.13 -0.04 1.64 1.69 2rk8B1 LEU 77 HB3 0.19 0.00 0.05 -0.04 1.64 1.84 2rk8B1 LEU 77 HG 0.18 -0.02 -0.41 -0.04 1.64 1.35 2rk8B1 LEU 77 HD13 0.23 0.03 -0.13 -0.04 0.93 1.02 2rk8B1 LEU 77 HD23 0.12 0.02 -0.19 -0.04 0.89 0.80 2rk8B1 ALA 78 H 0.30 0.71 0.43 -0.55 8.40 9.29 2rk8B1 ALA 78 HA 0.23 0.27 1.00 -0.75 4.34 5.09 2rk8B1 ALA 78 HB3 0.34 -0.01 0.08 -0.04 1.41 1.78 2rk8B1 LEU 79 H 0.12 0.39 0.14 -0.55 8.37 8.48 2rk8B1 LEU 79 HA 0.06 -0.03 1.04 -0.75 4.35 4.66 2rk8B1 LEU 79 HB2 0.06 0.05 0.14 -0.04 1.64 1.86 2rk8B1 LEU 79 HB3 0.05 0.20 0.09 -0.04 1.64 1.95 2rk8B1 LEU 79 HG 0.12 -0.08 -0.24 -0.04 1.64 1.39 2rk8B1 LEU 79 HD13 0.05 0.00 -0.08 -0.04 0.93 0.86 2rk8B1 LEU 79 HD23 0.19 0.02 0.05 -0.04 0.89 1.10 2rk8B1 THR 80 H -0.18 0.04 0.11 -0.55 8.28 7.70 2rk8B1 THR 80 HA -0.92 0.14 0.47 -0.75 4.39 3.32 2rk8B1 THR 80 HB -1.90 -0.03 0.15 -0.04 4.32 2.51 2rk8B1 THR 80 HG23 -1.26 -0.04 -0.05 -0.04 1.22 -0.17 2rk8B1 ASP 81 H -0.27 0.11 0.15 -0.55 8.40 7.84 2rk8B1 ASP 81 HA 0.02 0.12 0.55 -0.75 4.63 4.55 2rk8B1 ASP 81 HB2 0.34 0.23 0.21 -0.04 2.71 3.45 2rk8B1 ASP 81 HB3 0.19 -0.12 0.10 -0.04 2.70 2.83 2rk8B1 PRO 82 HA 0.23 0.11 0.27 -0.51 4.44 4.54 2rk8B1 PRO 82 HB2 0.11 0.02 -0.03 -0.04 2.28 2.34 2rk8B1 PRO 82 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 2rk8B1 PRO 82 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 2rk8B1 PRO 82 HG3 -0.06 0.06 0.05 -0.04 2.03 2.04 2rk8B1 PRO 82 HD2 -0.00 0.04 0.21 -0.04 3.68 3.89 2rk8B1 PRO 82 HD3 -0.09 0.25 0.19 -0.04 3.65 3.96 2rk8B1 ARG 83 H 0.05 0.07 -0.48 -0.55 8.46 7.54 2rk8B1 ARG 83 HA 0.04 0.12 0.46 -0.75 4.34 4.21 2rk8B1 ARG 83 HB2 0.07 0.01 -0.03 -0.04 1.90 1.91 2rk8B1 ARG 83 HB3 0.05 0.00 0.06 -0.04 1.80 1.88 2rk8B1 ARG 83 HG2 0.04 0.03 -0.02 -0.04 1.67 1.68 2rk8B1 ARG 83 HG3 0.04 -0.04 -0.02 -0.04 1.67 1.61 2rk8B1 ARG 83 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 2rk8B1 ARG 83 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 2rk8B1 ASP 84 H -0.00 0.58 -0.51 -0.55 8.40 7.92 2rk8B1 ASP 84 HA 0.03 0.11 0.81 -0.75 4.63 4.83 2rk8B1 ASP 84 HB2 0.21 0.05 -0.12 -0.04 2.71 2.81 2rk8B1 ASP 84 HB3 0.26 0.05 0.13 -0.04 2.70 3.10 2rk8B1 VAL 85 H -0.23 0.12 0.03 -0.55 8.24 7.61 2rk8B1 VAL 85 HA -0.87 0.19 0.89 -0.75 4.13 3.58 2rk8B1 VAL 85 HB -1.20 -0.06 0.02 -0.04 2.12 0.84 2rk8B1 VAL 85 HG13 -0.27 -0.00 -0.29 -0.04 0.97 0.36 2rk8B1 VAL 85 HG23 -0.21 0.01 -0.17 -0.04 0.95 0.54 2rk8B1 ALA 86 H -0.32 0.15 0.09 -0.55 8.40 7.78 2rk8B1 ALA 86 HA -0.29 0.06 0.48 -0.75 4.34 3.83 2rk8B1 ALA 86 HB3 -0.10 0.06 -0.08 -0.04 1.41 1.25 2rk8B1 ARG 87 H 0.12 0.13 0.06 -0.55 8.46 8.21 2rk8B1 ARG 87 HA 0.14 0.00 0.44 -0.75 4.34 4.16 2rk8B1 ARG 87 HB2 0.12 0.01 0.11 -0.04 1.90 2.10 2rk8B1 ARG 87 HB3 0.11 0.09 -0.17 -0.04 1.80 1.78 2rk8B1 ARG 87 HG2 0.18 0.01 -0.13 -0.04 1.67 1.70 2rk8B1 ARG 87 HG3 0.21 -0.13 0.02 -0.04 1.67 1.74 2rk8B1 ARG 87 HD2 0.23 0.11 -0.10 -0.04 3.22 3.42 2rk8B1 ARG 87 HD3 0.28 -0.01 -0.04 -0.04 3.22 3.41 2rk8B1 ILE 88 H 0.10 0.19 0.04 -0.55 8.25 8.03 2rk8B1 ILE 88 HA 0.04 0.16 0.86 -0.75 4.18 4.49 2rk8B1 ILE 88 HB 0.08 0.03 0.10 -0.04 1.89 2.06 2rk8B1 ILE 88 HG12 0.03 0.03 -0.15 -0.04 1.49 1.36 2rk8B1 ILE 88 HG13 0.05 0.06 -0.07 -0.04 1.21 1.21 2rk8B1 ILE 88 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.79 2rk8B1 ILE 88 HD13 0.05 0.03 0.01 -0.04 0.88 0.92 2rk8B1 GLU 89 H 0.02 0.23 0.01 -0.55 8.60 8.31 2rk8B1 GLU 89 HA 0.04 0.14 0.41 -0.75 4.29 4.12 2rk8B1 GLU 89 HB2 -0.03 -0.00 0.06 -0.04 2.09 2.08 2rk8B1 GLU 89 HB3 -0.01 -0.02 0.07 -0.04 1.99 2.00 2rk8B1 GLU 89 HG2 -0.01 0.04 -0.11 -0.04 2.34 2.22 2rk8B1 GLU 89 HG3 -0.05 0.08 0.05 -0.04 2.34 2.38 2rk8B1 SER 90 H 0.03 0.05 -0.13 -0.55 8.46 7.87 2rk8B1 SER 90 HA 0.04 0.13 0.33 -0.75 4.49 4.23 2rk8B1 SER 90 HB2 0.04 0.05 0.10 -0.04 3.95 4.10 2rk8B1 SER 90 HB3 0.03 -0.03 0.08 -0.04 3.93 3.97 2rk8B1 LYS 91 H 0.07 0.19 -0.80 -0.55 8.42 7.32 2rk8B1 LYS 91 HA 0.08 0.20 0.76 -0.75 4.32 4.60 2rk8B1 LYS 91 HB2 0.09 -0.09 -0.05 -0.04 1.87 1.78 2rk8B1 LYS 91 HB3 0.11 0.00 -0.00 -0.04 1.79 1.85 2rk8B1 LYS 91 HG2 0.07 0.17 0.04 -0.04 1.46 1.70 2rk8B1 LYS 91 HG3 0.06 -0.09 -0.36 -0.04 1.46 1.03 2rk8B1 LYS 91 HD2 0.06 -0.16 -0.07 -0.04 1.69 1.48 2rk8B1 LYS 91 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.67 2rk8B1 LYS 91 HE2 0.06 0.04 0.03 -0.04 2.99 3.08 2rk8B1 LYS 91 HE3 0.06 0.16 0.01 -0.04 2.99 3.18 2rk8B1 THR 92 H 0.08 0.57 -0.09 -0.55 8.28 8.29 2rk8B1 THR 92 HA 0.16 0.18 1.05 -0.75 4.39 5.03 2rk8B1 THR 92 HB 0.09 0.05 0.25 -0.04 4.32 4.66 2rk8B1 THR 92 HG23 0.25 0.00 -0.05 -0.04 1.22 1.38 2rk8B1 VAL 93 H 0.18 0.56 0.32 -0.55 8.24 8.75 2rk8B1 VAL 93 HA 0.10 0.34 1.02 -0.75 4.13 4.83 2rk8B1 VAL 93 HB 0.01 -0.05 -0.13 -0.04 2.12 1.91 2rk8B1 VAL 93 HG13 0.07 -0.01 -0.39 -0.04 0.97 0.59 2rk8B1 VAL 93 HG23 0.07 -0.03 -0.17 -0.04 0.95 0.78 2rk8B1 ILE 94 H 0.09 0.61 0.40 -0.55 8.25 8.80 2rk8B1 ILE 94 HA 0.11 0.16 1.11 -0.75 4.18 4.80 2rk8B1 ILE 94 HB 0.13 -0.06 0.06 -0.04 1.89 1.98 2rk8B1 ILE 94 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.47 2rk8B1 ILE 94 HG13 0.02 -0.03 -0.33 -0.04 1.21 0.82 2rk8B1 ILE 94 HG23 0.11 0.01 -0.15 -0.04 0.93 0.86 2rk8B1 ILE 94 HD13 -0.01 0.04 -0.03 -0.04 0.88 0.84 2rk8B1 ILE 95 H -0.04 0.84 0.42 -0.55 8.25 8.92 2rk8B1 ILE 95 HA -0.17 0.25 0.94 -0.75 4.18 4.45 2rk8B1 ILE 95 HB -0.23 0.03 0.17 -0.04 1.89 1.82 2rk8B1 ILE 95 HG12 -0.28 -0.08 -0.12 -0.04 1.49 0.97 2rk8B1 ILE 95 HG13 -0.24 0.27 -0.14 -0.04 1.21 1.06 2rk8B1 ILE 95 HG23 -0.08 -0.04 -0.19 -0.04 0.93 0.57 2rk8B1 ILE 95 HD13 -0.37 -0.04 -0.22 -0.04 0.88 0.21 2rk8B1 THR 96 H 0.28 0.34 0.21 -0.55 8.28 8.56 2rk8B1 THR 96 HA 0.12 0.11 0.57 -0.75 4.39 4.43 2rk8B1 THR 96 HB 0.14 -0.15 0.09 -0.04 4.32 4.36 2rk8B1 THR 96 HG23 0.11 0.03 -0.16 -0.04 1.22 1.16 2rk8B1 GLN 97 H 0.12 0.18 0.14 -0.55 8.47 8.36 2rk8B1 GLN 97 HA 0.18 0.02 0.50 -0.75 4.36 4.31 2rk8B1 GLN 97 HB2 0.07 0.04 0.14 -0.04 2.15 2.36 2rk8B1 GLN 97 HB3 0.06 -0.01 0.18 -0.04 2.02 2.21 2rk8B1 GLN 97 HG2 0.04 0.01 -0.09 -0.04 2.40 2.32 2rk8B1 GLN 97 HG3 0.09 -0.02 -0.03 -0.04 2.39 2.39 2rk8B1 GLN 97 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 2rk8B1 GLN 97 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 2rk8B1 GLU 98 H 0.07 0.11 -0.02 -0.55 8.60 8.22 2rk8B1 GLU 98 HA -0.09 0.21 0.91 -0.75 4.29 4.57 2rk8B1 GLU 98 HB2 -0.05 0.00 0.10 -0.04 2.09 2.10 2rk8B1 GLU 98 HB3 -0.12 -0.08 0.04 -0.04 1.99 1.79 2rk8B1 GLU 98 HG2 0.00 -0.05 -0.11 -0.04 2.34 2.14 2rk8B1 GLU 98 HG3 -0.03 0.07 0.00 -0.04 2.34 2.34 2rk8B1 GLN 99 H -0.76 0.24 0.14 -0.55 8.47 7.54 2rk8B1 GLN 99 HA -1.95 0.13 0.40 -0.75 4.36 2.19 2rk8B1 GLN 99 HB2 -2.84 0.05 0.09 -0.04 2.15 -0.59 2rk8B1 GLN 99 HB3 -0.86 -0.01 0.11 -0.04 2.02 1.23 2rk8B1 GLN 99 HG2 -0.41 0.07 -0.22 -0.04 2.40 1.80 2rk8B1 GLN 99 HG3 -0.58 -0.03 0.04 -0.04 2.39 1.78 2rk8B1 GLN 99 HE21 0.06 0.04 0.01 -0.04 6.97 7.05 2rk8B1 GLN 99 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.63 2rk8B1 ARG 100 H -0.33 0.04 -0.13 -0.55 8.46 7.48 2rk8B1 ARG 100 HA -0.16 0.00 0.40 -0.75 4.34 3.83 2rk8B1 ARG 100 HB2 -0.14 0.00 0.10 -0.04 1.90 1.82 2rk8B1 ARG 100 HB3 -0.14 0.00 0.04 -0.04 1.80 1.66 2rk8B1 ARG 100 HG2 -0.07 0.01 -0.05 -0.04 1.67 1.52 2rk8B1 ARG 100 HG3 -0.06 0.04 -0.36 -0.04 1.67 1.25 2rk8B1 ARG 100 HD2 -0.06 -0.01 0.03 -0.04 3.22 3.14 2rk8B1 ARG 100 HD3 -0.08 -0.03 0.08 -0.04 3.22 3.14 2rk8B1 ASP 101 H -0.12 0.20 -0.53 -0.55 8.40 7.40 2rk8B1 ASP 101 HA 0.00 0.11 0.55 -0.75 4.63 4.54 2rk8B1 ASP 101 HB2 0.01 0.10 0.06 -0.04 2.71 2.84 2rk8B1 ASP 101 HB3 0.02 0.06 0.08 -0.04 2.70 2.83 2rk8B1 THR 102 H -0.07 0.34 -0.30 -0.55 8.28 7.70 2rk8B1 THR 102 HA 0.11 0.16 0.69 -0.75 4.39 4.60 2rk8B1 THR 102 HB 0.12 0.02 0.08 -0.04 4.32 4.50 2rk8B1 THR 102 HG23 0.19 0.02 -0.26 -0.04 1.22 1.13 2rk8B1 VAL 103 H -0.07 0.55 0.11 -0.55 8.24 8.28 2rk8B1 VAL 103 HA -0.04 0.16 0.66 -0.75 4.13 4.16 2rk8B1 VAL 103 HB -0.03 0.09 -0.04 -0.04 2.12 2.10 2rk8B1 VAL 103 HG13 0.04 0.03 -0.47 -0.04 0.97 0.53 2rk8B1 VAL 103 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.71 2rk8B1 PRO 104 HA -0.07 0.02 0.64 -0.51 4.44 4.51 2rk8B1 PRO 104 HB2 -0.07 0.28 -0.02 -0.04 2.28 2.43 2rk8B1 PRO 104 HB3 -0.07 0.06 0.14 -0.04 2.02 2.11 2rk8B1 PRO 104 HG2 -0.04 0.12 0.19 -0.04 2.03 2.26 2rk8B1 PRO 104 HG3 -0.07 -0.23 0.15 -0.04 2.03 1.83 2rk8B1 PRO 104 HD2 -0.05 0.16 0.25 -0.04 3.68 3.99 2rk8B1 PRO 104 HD3 -0.07 -0.04 0.25 -0.04 3.65 3.74 2rk8B1 ILE 105 H -0.08 0.05 0.12 -0.55 8.25 7.79 2rk8B1 ILE 105 HA -0.08 0.11 0.56 -0.75 4.18 4.02 2rk8B1 ILE 105 HB -0.07 -0.05 0.16 -0.04 1.89 1.89 2rk8B1 ILE 105 HG12 -0.10 -0.07 0.10 -0.04 1.49 1.38 2rk8B1 ILE 105 HG13 -0.10 -0.01 0.05 -0.04 1.21 1.10 2rk8B1 ILE 105 HG23 -0.06 0.05 -0.05 -0.04 0.93 0.83 2rk8B1 ILE 105 HD13 -0.18 -0.01 -0.12 -0.04 0.88 0.53 2rk8B1 PRO 106 HA -0.07 0.29 0.30 -0.51 4.44 4.45 2rk8B1 PRO 106 HB2 -0.04 0.06 -0.16 -0.04 2.28 2.10 2rk8B1 PRO 106 HB3 -0.06 -0.04 -0.16 -0.04 2.02 1.72 2rk8B1 PRO 106 HG2 -0.03 -0.08 -0.21 -0.04 2.03 1.67 2rk8B1 PRO 106 HG3 -0.05 0.03 -0.05 -0.04 2.03 1.92 2rk8B1 PRO 106 HD2 -0.04 0.10 0.15 -0.04 3.68 3.85 2rk8B1 PRO 106 HD3 -0.05 0.17 0.31 -0.04 3.65 4.04 2rk8B1 LYS 107 H -0.06 0.48 0.37 -0.55 8.42 8.66 2rk8B1 LYS 107 HA -0.03 0.09 0.57 -0.75 4.32 4.20 2rk8B1 LYS 107 HB2 -0.04 0.14 0.22 -0.04 1.87 2.14 2rk8B1 LYS 107 HB3 -0.04 -0.10 0.13 -0.04 1.79 1.74 2rk8B1 LYS 107 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 2rk8B1 LYS 107 HG3 -0.03 -0.01 0.08 -0.04 1.46 1.47 2rk8B1 LYS 107 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.65 2rk8B1 LYS 107 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.51 2rk8B1 LYS 107 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 2rk8B1 LYS 107 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2rk8B1 SER 108 H -0.03 -0.05 -0.03 -0.55 8.46 7.80 2rk8B1 SER 108 HA -0.02 0.35 1.29 -0.75 4.49 5.36 2rk8B1 SER 108 HB2 -0.01 -0.01 -0.06 -0.04 3.95 3.83 2rk8B1 SER 108 HB3 -0.02 0.04 -0.13 -0.04 3.93 3.79 2rk8B1 GLY 109 H -0.01 0.04 -0.06 -0.55 8.43 7.86 2rk8B1 GLY 109 HA2 -0.02 0.08 0.31 -0.51 4.01 3.87 2rk8B1 GLY 109 HA3 -0.03 -0.24 0.24 -0.51 4.01 3.47 2rk8B1 GLN 110 H -0.00 0.12 0.15 -0.55 8.47 8.19 2rk8B1 GLN 110 HA 0.00 0.20 0.88 -0.75 4.36 4.69 2rk8B1 GLN 110 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 2rk8B1 GLN 110 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 2rk8B1 GLN 110 HG2 0.02 0.00 -0.10 -0.04 2.40 2.28 2rk8B1 GLN 110 HG3 0.02 0.07 -0.05 -0.04 2.39 2.39 2rk8B1 GLN 110 HE21 0.03 -0.00 0.03 -0.04 6.97 6.99 2rk8B1 GLN 110 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 2rk8B1 SER 111 H 0.01 0.15 0.12 -0.55 8.46 8.19 2rk8B1 SER 111 HA -0.03 0.04 0.38 -0.75 4.49 4.13 2rk8B1 SER 111 HB2 -0.02 0.16 0.12 -0.04 3.95 4.16 2rk8B1 SER 111 HB3 0.02 0.04 0.13 -0.04 3.93 4.07 2rk8B1 GLN 112 H -0.02 0.13 0.23 -0.55 8.47 8.27 2rk8B1 GLN 112 HA 0.01 0.00 0.92 -0.75 4.36 4.54 2rk8B1 GLN 112 HB2 0.05 0.00 0.12 -0.04 2.15 2.28 2rk8B1 GLN 112 HB3 0.02 0.00 0.20 -0.04 2.02 2.21 2rk8B1 GLN 112 HG2 0.02 0.08 -0.07 -0.04 2.40 2.39 2rk8B1 GLN 112 HG3 0.04 -0.05 0.02 -0.04 2.39 2.37 2rk8B1 GLN 112 HE21 0.02 -0.03 -0.08 -0.04 6.97 6.84 2rk8B1 GLN 112 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.56 2rk8B1 LEU 113 H -0.01 0.07 0.02 -0.55 8.37 7.90 2rk8B1 LEU 113 HA 0.03 0.24 0.78 -0.75 4.35 4.64 2rk8B1 LEU 113 HB2 -0.05 0.00 0.13 -0.04 1.64 1.68 2rk8B1 LEU 113 HB3 -0.12 0.02 0.23 -0.04 1.64 1.73 2rk8B1 LEU 113 HG -0.08 -0.18 0.02 -0.04 1.64 1.36 2rk8B1 LEU 113 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 2rk8B1 LEU 113 HD23 -0.17 0.03 -0.03 -0.04 0.89 0.68 2rk8B1 GLY 114 H 0.02 0.15 -0.23 -0.55 8.43 7.84 2rk8B1 GLY 114 HA2 0.04 0.15 0.19 -0.51 4.01 3.88 2rk8B1 GLY 114 HA3 0.06 0.13 0.39 -0.51 4.01 4.09 2rk8B1 ARG 115 H 0.09 0.28 0.04 -0.55 8.46 8.31 2rk8B1 ARG 115 HA 0.12 0.06 0.70 -0.75 4.34 4.47 2rk8B1 ARG 115 HB2 0.08 0.26 0.28 -0.04 1.90 2.48 2rk8B1 ARG 115 HB3 0.08 -0.02 0.05 -0.04 1.80 1.87 2rk8B1 ARG 115 HG2 0.05 0.07 -0.08 -0.04 1.67 1.67 2rk8B1 ARG 115 HG3 0.04 -0.08 -0.33 -0.04 1.67 1.27 2rk8B1 ARG 115 HD2 0.03 -0.14 -0.15 -0.04 3.22 2.92 2rk8B1 ARG 115 HD3 0.06 0.25 0.05 -0.04 3.22 3.54 2rk8B1 TRP 116 H 0.31 0.12 0.08 -0.55 7.97 7.94 2rk8B1 TRP 116 HA 0.03 0.31 0.82 -0.75 4.62 5.02 2rk8B1 TRP 116 HB2 0.02 0.01 0.05 -0.04 3.23 3.27 2rk8B1 TRP 116 HB3 0.02 -0.03 0.10 -0.04 3.23 3.28 2rk8B1 TRP 116 HD1 0.02 0.10 0.02 -0.04 7.22 7.32 2rk8B1 TRP 116 HE1 0.01 0.27 -0.22 -0.04 10.20 10.21 2rk8B1 TRP 116 HE3 0.02 0.06 -0.09 -0.04 7.59 7.54 2rk8B1 TRP 116 HZ2 0.02 0.19 -0.04 -0.04 7.44 7.56 2rk8B1 TRP 116 HZ3 0.02 0.04 -0.00 -0.04 7.13 7.14 2rk8B1 TRP 116 HH2 0.02 0.01 0.04 -0.04 7.19 7.22 2rk8B1 MET 117 H -0.55 0.56 0.24 -0.55 8.47 8.18 2rk8B1 MET 117 HA -0.58 0.09 0.66 -0.75 4.52 3.93 2rk8B1 MET 117 HB2 -0.12 0.11 -0.15 -0.04 2.15 1.96 2rk8B1 MET 117 HB3 -0.18 -0.01 -0.07 -0.04 2.03 1.72 2rk8B1 MET 117 HG2 -0.13 0.06 -0.18 -0.04 2.63 2.34 2rk8B1 MET 117 HG3 -0.14 -0.04 0.01 -0.04 2.56 2.34 2rk8B1 MET 117 HE3 0.03 0.03 -0.10 -0.04 2.10 2.02 2rk8B1 SER 118 H -0.84 0.13 0.11 -0.55 8.46 7.31 2rk8B1 SER 118 HA -0.65 0.22 0.48 -0.75 4.49 3.78 2rk8B1 SER 118 HB2 -0.08 0.00 0.18 -0.04 3.95 4.02 2rk8B1 SER 118 HB3 -0.42 0.12 0.16 -0.04 3.93 3.74 2rk8B1 GLU 119 H -0.03 0.23 0.17 -0.55 8.60 8.42 2rk8B1 GLU 119 HA 0.01 0.14 0.45 -0.75 4.29 4.13 2rk8B1 GLU 119 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 2rk8B1 GLU 119 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 2rk8B1 GLU 119 HG2 0.02 0.05 -0.08 -0.04 2.34 2.28 2rk8B1 GLU 119 HG3 0.05 0.03 -0.04 -0.04 2.34 2.34 2rk8B1 GLU 120 H -0.01 0.08 -0.12 -0.55 8.60 8.00 2rk8B1 GLU 120 HA 0.01 0.12 0.39 -0.75 4.29 4.05 2rk8B1 GLU 120 HB2 0.00 0.08 -0.06 -0.04 2.09 2.07 2rk8B1 GLU 120 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 2rk8B1 GLU 120 HG2 -0.01 -0.17 0.06 -0.04 2.34 2.18 2rk8B1 GLU 120 HG3 0.02 0.09 0.02 -0.04 2.34 2.43 2rk8B1 ASP 121 H -0.06 0.03 -0.24 -0.55 8.40 7.58 2rk8B1 ASP 121 HA -0.02 0.11 0.47 -0.75 4.63 4.42 2rk8B1 ASP 121 HB2 -0.12 -0.02 0.09 -0.04 2.71 2.63 2rk8B1 ASP 121 HB3 -0.04 0.10 -0.02 -0.04 2.70 2.70 2rk8B1 PHE 122 H 0.07 0.52 -0.22 -0.55 8.34 8.16 2rk8B1 PHE 122 HA -0.01 0.09 0.35 -0.75 4.62 4.28 2rk8B1 PHE 122 HB2 -0.08 0.04 -0.03 -0.04 3.15 3.03 2rk8B1 PHE 122 HB3 -0.08 0.05 0.04 -0.04 3.06 3.04 2rk8B1 PHE 122 HD2 -0.04 0.02 -0.14 -0.04 7.28 7.08 2rk8B1 PHE 122 HE2 -0.07 0.05 -0.10 -0.04 7.38 7.21 2rk8B1 PHE 122 HZ 0.11 0.03 -0.09 -0.04 7.32 7.33 2rk8B1 GLU 123 H 0.03 0.50 -0.22 -0.55 8.60 8.37 2rk8B1 GLU 123 HA -0.15 0.00 0.37 -0.75 4.29 3.76 2rk8B1 GLU 123 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 2rk8B1 GLU 123 HB3 -0.01 0.00 0.09 -0.04 1.99 2.03 2rk8B1 GLU 123 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 2rk8B1 GLU 123 HG3 -0.00 0.00 -0.10 -0.04 2.34 2.19 2rk8B1 LYS 124 H -0.05 0.42 -0.22 -0.55 8.42 8.01 2rk8B1 LYS 124 HA -0.04 0.04 0.48 -0.75 4.32 4.06 2rk8B1 LYS 124 HB2 -0.04 0.12 0.16 -0.04 1.87 2.08 2rk8B1 LYS 124 HB3 -0.04 0.01 -0.00 -0.04 1.79 1.72 2rk8B1 LYS 124 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.41 2rk8B1 LYS 124 HG3 -0.02 0.05 0.07 -0.04 1.46 1.51 2rk8B1 LYS 124 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 2rk8B1 LYS 124 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2rk8B1 LYS 124 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2rk8B1 LYS 124 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2rk8B1 ALA 125 H -0.11 0.47 -0.11 -0.55 8.40 8.11 2rk8B1 ALA 125 HA -0.10 0.05 0.36 -0.75 4.34 3.90 2rk8B1 ALA 125 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 2rk8B1 PHE 126 H -0.32 0.66 -0.15 -0.55 8.34 7.97 2rk8B1 PHE 126 HA -0.17 0.03 0.45 -0.75 4.62 4.17 2rk8B1 PHE 126 HB2 -1.11 0.02 0.05 -0.04 3.15 2.07 2rk8B1 PHE 126 HB3 -0.38 0.08 0.15 -0.04 3.06 2.87 2rk8B1 PHE 126 HD2 -0.14 0.03 -0.10 -0.04 7.28 7.03 2rk8B1 PHE 126 HE2 -0.37 0.00 -0.08 -0.04 7.38 6.89 2rk8B1 PHE 126 HZ -0.19 -0.00 -0.08 -0.04 7.32 7.01 2rk8B1 ASN 127 H 0.00 0.51 -0.10 -0.55 8.53 8.39 2rk8B1 ASN 127 HA -0.08 -0.01 0.39 -0.75 4.76 4.31 2rk8B1 ASN 127 HB2 -0.03 0.11 0.16 -0.04 2.88 3.08 2rk8B1 ASN 127 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.74 2rk8B1 ASN 127 HD21 0.03 -0.10 -0.04 -0.04 7.03 6.88 2rk8B1 ASN 127 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 2rk8B1 ALA 128 H -0.14 0.31 -0.48 -0.55 8.40 7.54 2rk8B1 ALA 128 HA -0.12 0.06 0.57 -0.75 4.34 4.09 2rk8B1 ALA 128 HB3 -0.11 0.00 0.08 -0.04 1.41 1.34 2rk8B1 ARG 129 H -0.35 0.29 -0.46 -0.55 8.46 7.38 2rk8B1 ARG 129 HA -0.64 0.18 0.93 -0.75 4.34 4.05 2rk8B1 ARG 129 HB2 -0.72 0.04 0.17 -0.04 1.90 1.35 2rk8B1 ARG 129 HB3 -2.63 -0.12 -0.05 -0.04 1.80 -1.04 2rk8B1 ARG 129 HG2 -1.01 -0.04 -0.04 -0.04 1.67 0.54 2rk8B1 ARG 129 HG3 -0.46 -0.02 -0.32 -0.04 1.67 0.83 2rk8B1 ARG 129 HD2 -0.25 0.09 -0.12 -0.04 3.22 2.90 2rk8B1 ARG 129 HD3 -0.42 -0.11 -0.04 -0.04 3.22 2.61 2rk8B1 PHE 130 H -0.42 0.46 0.20 -0.55 8.34 8.02 2rk8B1 PHE 130 HA -0.13 0.02 0.24 -0.75 4.62 4.00 2rk8B1 PHE 130 HB2 -1.08 0.08 0.05 -0.04 3.15 2.17 2rk8B1 PHE 130 HB3 -0.33 -0.08 -0.09 -0.04 3.06 2.52 2rk8B1 PHE 130 HD2 -0.40 0.04 -0.00 -0.04 7.28 6.88 2rk8B1 PHE 130 HE2 0.13 -0.01 -0.20 -0.04 7.38 7.25 2rk8B1 PHE 130 HZ 0.28 0.03 -0.39 -0.04 7.32 7.21 2rk8B1 PRO 131 HA -0.02 0.17 0.53 -0.51 4.44 4.60 2rk8B1 PRO 131 HB2 -0.06 0.04 0.08 -0.04 2.28 2.30 2rk8B1 PRO 131 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.02 2rk8B1 PRO 131 HG2 -0.08 0.24 0.12 -0.04 2.03 2.27 2rk8B1 PRO 131 HG3 -0.06 -0.07 0.08 -0.04 2.03 1.94 2rk8B1 PRO 131 HD2 -0.20 0.14 -0.28 -0.04 3.68 3.30 2rk8B1 PRO 131 HD3 -0.28 0.02 0.11 -0.04 3.65 3.46 2rk8B1 GLY 132 H 0.00 0.58 0.44 -0.55 8.43 8.90 2rk8B1 GLY 132 HA2 0.00 0.00 0.20 -0.51 4.01 3.70 2rk8B1 GLY 132 HA3 -0.01 0.04 0.40 -0.51 4.01 3.93 2rk8B1 CYS 133 H 0.01 0.53 -0.26 -0.55 8.50 8.24 2rk8B1 CYS 133 HA -0.00 0.11 0.21 -0.75 4.58 4.15 2rk8B1 CYS 133 HB2 0.04 -0.22 0.03 -0.04 2.97 2.77 2rk8B1 CYS 133 HB3 0.05 0.31 0.06 -0.04 2.97 3.35 2rk8B1 MET 134 H -0.00 0.52 -0.31 -0.55 8.47 8.13 2rk8B1 MET 134 HA -0.04 0.10 0.75 -0.75 4.52 4.58 2rk8B1 MET 134 HB2 -0.02 0.08 -0.30 -0.04 2.15 1.87 2rk8B1 MET 134 HB3 -0.03 -0.10 -0.04 -0.04 2.03 1.82 2rk8B1 MET 134 HG2 -0.03 -0.08 -0.10 -0.04 2.63 2.38 2rk8B1 MET 134 HG3 0.01 -0.00 -0.17 -0.04 2.56 2.36 2rk8B1 MET 134 HE3 0.05 -0.04 -0.11 -0.04 2.10 1.97 2rk8B1 LYS 135 H -0.02 0.49 -0.17 -0.55 8.42 8.16 2rk8B1 LYS 135 HA -0.02 0.21 0.56 -0.75 4.32 4.31 2rk8B1 LYS 135 HB2 -0.01 0.15 0.23 -0.04 1.87 2.19 2rk8B1 LYS 135 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 2rk8B1 LYS 135 HG2 -0.02 0.06 0.06 -0.04 1.46 1.53 2rk8B1 LYS 135 HG3 -0.03 -0.08 0.01 -0.04 1.46 1.32 2rk8B1 LYS 135 HD2 -0.01 0.04 0.11 -0.04 1.69 1.79 2rk8B1 LYS 135 HD3 -0.01 0.00 0.09 -0.04 1.68 1.72 2rk8B1 LYS 135 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2rk8B1 LYS 135 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 2rk8B1 GLY 136 H -0.06 0.16 0.28 -0.55 8.43 8.27 2rk8B1 GLY 136 HA2 -0.07 -0.02 0.39 -0.51 4.01 3.80 2rk8B1 GLY 136 HA3 -0.04 0.09 0.55 -0.51 4.01 4.10 2rk8B1 ARG 137 H -0.05 0.48 0.03 -0.55 8.46 8.37 2rk8B1 ARG 137 HA 0.01 0.16 0.93 -0.75 4.34 4.68 2rk8B1 ARG 137 HB2 -0.03 0.10 -0.00 -0.04 1.90 1.92 2rk8B1 ARG 137 HB3 0.00 -0.00 0.14 -0.04 1.80 1.90 2rk8B1 ARG 137 HG2 -0.01 0.00 -0.16 -0.04 1.67 1.46 2rk8B1 ARG 137 HG3 -0.03 0.16 -0.27 -0.04 1.67 1.48 2rk8B1 ARG 137 HD2 -0.06 -0.08 -0.03 -0.04 3.22 3.01 2rk8B1 ARG 137 HD3 -0.03 0.01 0.05 -0.04 3.22 3.20 2rk8B1 THR 138 H 0.02 0.15 0.19 -0.55 8.28 8.09 2rk8B1 THR 138 HA -0.04 0.11 0.83 -0.75 4.39 4.54 2rk8B1 THR 138 HB -0.31 -0.02 0.08 -0.04 4.32 4.03 2rk8B1 THR 138 HG23 -0.74 -0.03 -0.38 -0.04 1.22 0.02 2rk8B1 MET 139 H -0.09 0.69 0.32 -0.55 8.47 8.85 2rk8B1 MET 139 HA -0.03 0.23 0.84 -0.75 4.52 4.81 2rk8B1 MET 139 HB2 -0.06 0.02 0.06 -0.04 2.15 2.13 2rk8B1 MET 139 HB3 -0.08 0.04 0.23 -0.04 2.03 2.17 2rk8B1 MET 139 HG2 -0.03 -0.07 -0.44 -0.04 2.63 2.05 2rk8B1 MET 139 HG3 -0.01 -0.00 -0.07 -0.04 2.56 2.43 2rk8B1 MET 139 HE3 -0.12 -0.01 -0.22 -0.04 2.10 1.72 2rk8B1 TYR 140 H 0.18 0.75 0.26 -0.55 8.29 8.93 2rk8B1 TYR 140 HA 0.08 0.14 0.89 -0.75 4.56 4.92 2rk8B1 TYR 140 HB2 0.01 -0.02 0.04 -0.04 3.06 3.05 2rk8B1 TYR 140 HB3 -0.00 -0.02 -0.04 -0.04 2.98 2.87 2rk8B1 TYR 140 HD2 -0.23 0.06 -0.16 -0.04 7.15 6.77 2rk8B1 TYR 140 HE2 -0.23 0.04 -0.14 -0.04 6.85 6.48 2rk8B1 VAL 141 H 0.20 0.72 0.39 -0.55 8.24 9.00 2rk8B1 VAL 141 HA 0.12 0.25 0.93 -0.75 4.13 4.68 2rk8B1 VAL 141 HB 0.09 -0.15 0.24 -0.04 2.12 2.26 2rk8B1 VAL 141 HG13 0.07 0.01 -0.18 -0.04 0.97 0.83 2rk8B1 VAL 141 HG23 0.03 0.02 -0.15 -0.04 0.95 0.80 2rk8B1 ILE 142 H 0.18 0.79 0.19 -0.55 8.25 8.86 2rk8B1 ILE 142 HA 0.13 0.11 0.79 -0.75 4.18 4.45 2rk8B1 ILE 142 HB 0.17 -0.07 0.18 -0.04 1.89 2.14 2rk8B1 ILE 142 HG12 0.06 -0.05 -0.19 -0.04 1.49 1.26 2rk8B1 ILE 142 HG13 0.13 0.08 -0.25 -0.04 1.21 1.13 2rk8B1 ILE 142 HG23 0.07 -0.00 -0.23 -0.04 0.93 0.72 2rk8B1 ILE 142 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 2rk8B1 PRO 143 HA 0.06 0.26 0.95 -0.51 4.44 5.20 2rk8B1 PRO 143 HB2 0.02 0.01 0.06 -0.04 2.28 2.32 2rk8B1 PRO 143 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 2rk8B1 PRO 143 HG2 0.04 0.06 0.00 -0.04 2.03 2.08 2rk8B1 PRO 143 HG3 0.03 0.02 -0.01 -0.04 2.03 2.04 2rk8B1 PRO 143 HD2 0.09 -0.08 0.25 -0.04 3.68 3.90 2rk8B1 PRO 143 HD3 0.10 0.34 0.23 -0.04 3.65 4.28 2rk8B1 PHE 144 H -0.12 0.78 0.36 -0.55 8.34 8.81 2rk8B1 PHE 144 HA 0.00 0.32 1.11 -0.75 4.62 5.30 2rk8B1 PHE 144 HB2 -0.01 0.07 -0.11 -0.04 3.15 3.06 2rk8B1 PHE 144 HB3 0.01 -0.09 -0.39 -0.04 3.06 2.56 2rk8B1 PHE 144 HD2 0.03 0.13 -0.26 -0.04 7.28 7.14 2rk8B1 PHE 144 HE2 0.16 0.02 -0.28 -0.04 7.38 7.23 2rk8B1 PHE 144 HZ 0.39 0.03 -0.26 -0.04 7.32 7.45 2rk8B1 SER 145 H 0.09 0.67 0.33 -0.55 8.46 9.00 2rk8B1 SER 145 HA -0.04 0.17 1.02 -0.75 4.49 4.89 2rk8B1 SER 145 HB2 -0.02 -0.08 -0.04 -0.04 3.95 3.77 2rk8B1 SER 145 HB3 -0.02 -0.07 0.12 -0.04 3.93 3.92 2rk8B1 MET 146 H -0.06 0.72 0.32 -0.55 8.47 8.91 2rk8B1 MET 146 HA -0.19 0.18 0.93 -0.75 4.52 4.68 2rk8B1 MET 146 HB2 -0.25 0.01 0.26 -0.04 2.15 2.13 2rk8B1 MET 146 HB3 -0.73 -0.01 0.09 -0.04 2.03 1.34 2rk8B1 MET 146 HG2 -0.29 -0.04 -0.05 -0.04 2.63 2.21 2rk8B1 MET 146 HG3 -0.97 -0.01 0.00 -0.04 2.56 1.54 2rk8B1 MET 146 HE3 -0.25 -0.01 -0.20 -0.04 2.10 1.60 2rk8B1 GLY 147 H -0.23 0.38 0.14 -0.55 8.43 8.18 2rk8B1 GLY 147 HA2 -0.23 0.20 0.37 -0.51 4.01 3.84 2rk8B1 GLY 147 HA3 -0.19 0.12 0.71 -0.51 4.01 4.14 2rk8B1 PRO 148 HA -0.19 -0.04 0.39 -0.51 4.44 4.09 2rk8B1 PRO 148 HB2 -0.14 -0.07 -0.04 -0.04 2.28 1.98 2rk8B1 PRO 148 HB3 -0.22 0.11 0.06 -0.04 2.02 1.94 2rk8B1 PRO 148 HG2 -0.18 0.10 -0.22 -0.04 2.03 1.69 2rk8B1 PRO 148 HG3 -0.31 0.05 0.10 -0.04 2.03 1.82 2rk8B1 PRO 148 HD2 -0.13 0.05 0.08 -0.04 3.68 3.64 2rk8B1 PRO 148 HD3 -0.17 0.27 0.17 -0.04 3.65 3.88 2rk8B1 LEU 149 H -0.11 0.06 0.14 -0.55 8.37 7.92 2rk8B1 LEU 149 HA -0.05 0.03 0.34 -0.75 4.35 3.91 2rk8B1 LEU 149 HB2 -0.07 -0.02 0.14 -0.04 1.64 1.65 2rk8B1 LEU 149 HB3 -0.06 0.01 0.03 -0.04 1.64 1.59 2rk8B1 LEU 149 HG -0.03 -0.03 -0.08 -0.04 1.64 1.46 2rk8B1 LEU 149 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.69 2rk8B1 LEU 149 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.73 2rk8B1 GLY 150 H -0.04 0.13 0.12 -0.55 8.43 8.10 2rk8B1 GLY 150 HA2 -0.03 0.03 0.27 -0.51 4.01 3.76 2rk8B1 GLY 150 HA3 -0.04 0.03 0.43 -0.51 4.01 3.91 2rk8B1 SER 151 H -0.06 0.60 -0.29 -0.55 8.46 8.17 2rk8B1 SER 151 HA -0.06 0.08 0.63 -0.75 4.49 4.38 2rk8B1 SER 151 HB2 -0.09 -0.02 0.09 -0.04 3.95 3.89 2rk8B1 SER 151 HB3 -0.07 0.13 0.07 -0.04 3.93 4.02 2rk8B1 PRO 152 HA -0.06 0.09 0.51 -0.51 4.44 4.48 2rk8B1 PRO 152 HB2 -0.08 0.04 -0.04 -0.04 2.28 2.17 2rk8B1 PRO 152 HB3 -0.06 -0.01 0.09 -0.04 2.02 2.00 2rk8B1 PRO 152 HG2 -0.05 -0.01 0.04 -0.04 2.03 1.97 2rk8B1 PRO 152 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 2rk8B1 PRO 152 HD2 -0.06 0.38 0.20 -0.04 3.68 4.16 2rk8B1 PRO 152 HD3 -0.05 0.14 0.23 -0.04 3.65 3.92 2rk8B1 LEU 153 H -0.07 0.12 -0.31 -0.55 8.37 7.56 2rk8B1 LEU 153 HA -0.27 0.16 0.64 -0.75 4.35 4.13 2rk8B1 LEU 153 HB2 -0.04 0.01 -0.09 -0.04 1.64 1.48 2rk8B1 LEU 153 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.48 2rk8B1 LEU 153 HG -0.10 -0.02 -0.14 -0.04 1.64 1.34 2rk8B1 LEU 153 HD13 -0.05 0.02 -0.19 -0.04 0.93 0.66 2rk8B1 LEU 153 HD23 -0.26 0.01 -0.17 -0.04 0.89 0.43 2rk8B1 ALA 154 H -0.02 0.21 -0.44 -0.55 8.40 7.60 2rk8B1 ALA 154 HA 0.17 0.22 0.56 -0.75 4.34 4.54 2rk8B1 ALA 154 HB3 -0.01 0.00 -0.12 -0.04 1.41 1.24 2rk8B1 LYS 155 H 0.28 0.49 0.29 -0.55 8.42 8.93 2rk8B1 LYS 155 HA 0.16 0.16 0.76 -0.75 4.32 4.66 2rk8B1 LYS 155 HB2 0.68 -0.07 0.02 -0.04 1.87 2.45 2rk8B1 LYS 155 HB3 0.44 -0.03 0.01 -0.04 1.79 2.17 2rk8B1 LYS 155 HG2 0.15 0.14 -0.59 -0.04 1.46 1.12 2rk8B1 LYS 155 HG3 -0.00 -0.05 -0.12 -0.04 1.46 1.24 2rk8B1 LYS 155 HD2 0.16 -0.10 -0.08 -0.04 1.69 1.63 2rk8B1 LYS 155 HD3 0.08 0.06 -0.04 -0.04 1.68 1.73 2rk8B1 LYS 155 HE2 -0.25 0.15 -0.19 -0.04 2.99 2.65 2rk8B1 LYS 155 HE3 -0.02 -0.05 -0.13 -0.04 2.99 2.74 2rk8B1 ILE 156 H 0.15 0.22 0.17 -0.55 8.25 8.24 2rk8B1 ILE 156 HA -0.04 0.21 1.07 -0.75 4.18 4.67 2rk8B1 ILE 156 HB 0.05 0.09 0.11 -0.04 1.89 2.10 2rk8B1 ILE 156 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.28 2rk8B1 ILE 156 HG13 0.02 -0.07 -0.26 -0.04 1.21 0.87 2rk8B1 ILE 156 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 2rk8B1 ILE 156 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 2rk8B1 GLY 157 H -0.61 0.75 0.43 -0.55 8.43 8.46 2rk8B1 GLY 157 HA2 -0.05 0.13 0.78 -0.51 4.01 4.36 2rk8B1 GLY 157 HA3 -0.53 -0.02 0.36 -0.51 4.01 3.31 2rk8B1 ILE 158 H 0.12 0.61 0.25 -0.55 8.25 8.67 2rk8B1 ILE 158 HA 0.15 0.25 0.91 -0.75 4.18 4.74 2rk8B1 ILE 158 HB 0.19 -0.00 0.14 -0.04 1.89 2.17 2rk8B1 ILE 158 HG12 -0.48 -0.01 -0.32 -0.04 1.49 0.65 2rk8B1 ILE 158 HG13 -0.64 -0.03 -0.08 -0.04 1.21 0.41 2rk8B1 ILE 158 HG23 0.28 -0.02 -0.23 -0.04 0.93 0.92 2rk8B1 ILE 158 HD13 -0.15 0.02 -0.01 -0.04 0.88 0.70 2rk8B1 GLU 159 H 0.46 0.59 0.22 -0.55 8.60 9.32 2rk8B1 GLU 159 HA 0.38 0.37 1.15 -0.75 4.29 5.43 2rk8B1 GLU 159 HB2 0.27 -0.06 -0.06 -0.04 2.09 2.21 2rk8B1 GLU 159 HB3 0.14 -0.06 0.06 -0.04 1.99 2.09 2rk8B1 GLU 159 HG2 0.14 -0.06 -0.46 -0.04 2.34 1.92 2rk8B1 GLU 159 HG3 0.21 0.13 -0.16 -0.04 2.34 2.48 2rk8B1 LEU 160 H 0.27 0.74 0.37 -0.55 8.37 9.21 2rk8B1 LEU 160 HA 0.12 0.34 1.02 -0.75 4.35 5.08 2rk8B1 LEU 160 HB2 0.03 -0.06 0.25 -0.04 1.64 1.81 2rk8B1 LEU 160 HB3 -0.03 0.00 0.08 -0.04 1.64 1.66 2rk8B1 LEU 160 HG -0.00 0.11 0.01 -0.04 1.64 1.72 2rk8B1 LEU 160 HD13 -0.72 -0.00 -0.07 -0.04 0.93 0.10 2rk8B1 LEU 160 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65 2rk8B1 THR 161 H 0.16 0.52 0.33 -0.55 8.28 8.74 2rk8B1 THR 161 HA 0.18 0.49 0.83 -0.75 4.39 5.13 2rk8B1 THR 161 HB 0.22 0.11 -0.16 -0.04 4.32 4.45 2rk8B1 THR 161 HG23 0.12 -0.00 -0.15 -0.04 1.22 1.15 2rk8B1 ASP 162 H 0.05 0.16 0.16 -0.55 8.40 8.22 2rk8B1 ASP 162 HA 0.14 0.46 1.10 -0.75 4.63 5.58 2rk8B1 ASP 162 HB2 -0.00 0.04 0.21 -0.04 2.71 2.92 2rk8B1 ASP 162 HB3 -0.00 0.06 0.05 -0.04 2.70 2.77 2rk8B1 SER 163 H 0.14 0.07 -0.16 -0.55 8.46 7.96 2rk8B1 SER 163 HA -0.01 0.35 0.97 -0.75 4.49 5.04 2rk8B1 SER 163 HB2 -0.03 0.12 -0.02 -0.04 3.95 3.97 2rk8B1 SER 163 HB3 0.12 0.01 0.10 -0.04 3.93 4.12 2rk8B1 PRO 164 HA -0.52 0.04 0.48 -0.51 4.44 3.93 2rk8B1 PRO 164 HB2 -0.10 0.06 -0.02 -0.04 2.28 2.17 2rk8B1 PRO 164 HB3 -0.18 0.04 0.05 -0.04 2.02 1.89 2rk8B1 PRO 164 HG2 -0.01 0.11 0.08 -0.04 2.03 2.17 2rk8B1 PRO 164 HG3 0.10 0.06 0.05 -0.04 2.03 2.20 2rk8B1 PRO 164 HD2 -0.04 0.12 0.28 -0.04 3.68 4.00 2rk8B1 PRO 164 HD3 0.11 0.41 0.15 -0.04 3.65 4.28 2rk8B1 TYR 165 H 0.02 0.20 -0.17 -0.55 8.29 7.79 2rk8B1 TYR 165 HA -0.07 0.09 0.38 -0.75 4.56 4.21 2rk8B1 TYR 165 HB2 -0.01 0.10 0.03 -0.04 3.06 3.13 2rk8B1 TYR 165 HB3 -0.14 -0.02 0.00 -0.04 2.98 2.78 2rk8B1 TYR 165 HD2 0.10 0.03 -0.21 -0.04 7.15 7.03 2rk8B1 TYR 165 HE2 0.12 -0.00 -0.10 -0.04 6.85 6.82 2rk8B1 VAL 166 H 0.02 0.14 -0.41 -0.55 8.24 7.45 2rk8B1 VAL 166 HA -0.13 0.06 0.38 -0.75 4.13 3.69 2rk8B1 VAL 166 HB -0.02 0.14 0.07 -0.04 2.12 2.28 2rk8B1 VAL 166 HG13 -0.12 0.01 -0.21 -0.04 0.97 0.61 2rk8B1 VAL 166 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.72 2rk8B1 VAL 167 H -0.18 0.34 -0.13 -0.55 8.24 7.72 2rk8B1 VAL 167 HA -0.13 0.03 0.31 -0.75 4.13 3.59 2rk8B1 VAL 167 HB -0.35 0.11 0.12 -0.04 2.12 1.95 2rk8B1 VAL 167 HG13 -0.16 -0.01 -0.18 -0.04 0.97 0.58 2rk8B1 VAL 167 HG23 -0.49 0.04 -0.07 -0.04 0.95 0.39 2rk8B1 ALA 168 H -0.16 0.59 -0.14 -0.55 8.40 8.14 2rk8B1 ALA 168 HA 0.09 0.00 0.33 -0.75 4.34 4.01 2rk8B1 ALA 168 HB3 -0.07 0.02 0.00 -0.04 1.41 1.33 2rk8B1 SER 169 H -0.28 0.48 -0.24 -0.55 8.46 7.87 2rk8B1 SER 169 HA -0.17 0.07 0.39 -0.75 4.49 4.02 2rk8B1 SER 169 HB2 -0.33 0.03 0.06 -0.04 3.95 3.67 2rk8B1 SER 169 HB3 -0.29 -0.07 -0.03 -0.04 3.93 3.49 2rk8B1 MET 170 H -0.20 0.70 -0.19 -0.55 8.47 8.23 2rk8B1 MET 170 HA -0.23 -0.06 0.39 -0.75 4.52 3.87 2rk8B1 MET 170 HB2 -0.16 0.15 0.06 -0.04 2.15 2.16 2rk8B1 MET 170 HB3 -0.21 -0.05 -0.13 -0.04 2.03 1.60 2rk8B1 MET 170 HG2 -0.22 0.10 -0.02 -0.04 2.63 2.45 2rk8B1 MET 170 HG3 -0.22 -0.04 -0.12 -0.04 2.56 2.14 2rk8B1 MET 170 HE3 -0.96 0.01 -0.13 -0.04 2.10 0.97 2rk8B1 ARG 171 H -0.16 0.43 -0.36 -0.55 8.46 7.82 2rk8B1 ARG 171 HA -0.13 -0.02 0.37 -0.75 4.34 3.80 2rk8B1 ARG 171 HB2 -0.19 -0.03 0.07 -0.04 1.90 1.71 2rk8B1 ARG 171 HB3 -0.41 0.15 0.08 -0.04 1.80 1.58 2rk8B1 ARG 171 HG2 -0.27 0.08 -0.00 -0.04 1.67 1.43 2rk8B1 ARG 171 HG3 -0.17 -0.10 0.03 -0.04 1.67 1.39 2rk8B1 ARG 171 HD2 -0.43 -0.12 -0.06 -0.04 3.22 2.56 2rk8B1 ARG 171 HD3 -1.22 0.05 -0.06 -0.04 3.22 1.95 2rk8B1 ILE 172 H -0.17 0.23 -0.34 -0.55 8.25 7.43 2rk8B1 ILE 172 HA -0.13 0.08 0.42 -0.75 4.18 3.79 2rk8B1 ILE 172 HB -0.10 0.07 0.05 -0.04 1.89 1.87 2rk8B1 ILE 172 HG12 -0.08 0.03 0.00 -0.04 1.49 1.41 2rk8B1 ILE 172 HG13 -0.17 0.01 0.00 -0.04 1.21 1.01 2rk8B1 ILE 172 HG23 -0.06 -0.03 -0.48 -0.04 0.93 0.32 2rk8B1 ILE 172 HD13 0.04 0.01 -0.05 -0.04 0.88 0.85 2rk8B1 MET 173 H -0.15 0.42 -0.08 -0.55 8.47 8.12 2rk8B1 MET 173 HA -0.12 -0.03 0.37 -0.75 4.52 3.99 2rk8B1 MET 173 HB2 -0.20 0.02 -0.02 -0.04 2.15 1.91 2rk8B1 MET 173 HB3 -0.16 -0.10 -0.01 -0.04 2.03 1.73 2rk8B1 MET 173 HG2 -0.13 0.17 -0.08 -0.04 2.63 2.55 2rk8B1 MET 173 HG3 -0.25 -0.09 -0.12 -0.04 2.56 2.06 2rk8B1 MET 173 HE3 -0.04 -0.04 -0.09 -0.04 2.10 1.88 2rk8B1 THR 174 H -0.12 0.51 -0.25 -0.55 8.28 7.88 2rk8B1 THR 174 HA -0.06 0.16 0.78 -0.75 4.39 4.52 2rk8B1 THR 174 HB 0.11 0.07 0.01 -0.04 4.32 4.47 2rk8B1 THR 174 HG23 -0.24 -0.05 -0.25 -0.04 1.22 0.63 2rk8B1 ARG 175 H 0.00 0.46 0.22 -0.55 8.46 8.59 2rk8B1 ARG 175 HA -0.02 0.17 0.89 -0.75 4.34 4.62 2rk8B1 ARG 175 HB2 -0.02 0.11 0.26 -0.04 1.90 2.21 2rk8B1 ARG 175 HB3 -0.02 -0.08 0.01 -0.04 1.80 1.66 2rk8B1 ARG 175 HG2 -0.07 -0.09 0.05 -0.04 1.67 1.51 2rk8B1 ARG 175 HG3 -0.04 0.05 0.05 -0.04 1.67 1.69 2rk8B1 ARG 175 HD2 -0.05 -0.05 -0.15 -0.04 3.22 2.92 2rk8B1 ARG 175 HD3 -0.08 0.26 -0.07 -0.04 3.22 3.29 2rk8B1 MET 176 H -0.01 0.27 0.18 -0.55 8.47 8.35 2rk8B1 MET 176 HA 0.08 0.33 0.88 -0.75 4.52 5.06 2rk8B1 MET 176 HB2 -0.01 0.13 -0.34 -0.04 2.15 1.89 2rk8B1 MET 176 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.94 2rk8B1 MET 176 HG2 0.08 0.12 -0.15 -0.04 2.63 2.64 2rk8B1 MET 176 HG3 -0.01 -0.03 -0.28 -0.04 2.56 2.20 2rk8B1 MET 176 HE3 -0.04 -0.02 -0.10 -0.04 2.10 1.90 2rk8B1 GLY 177 H 0.06 0.69 0.28 -0.55 8.43 8.91 2rk8B1 GLY 177 HA2 0.04 0.01 -0.12 -0.51 4.01 3.43 2rk8B1 GLY 177 HA3 0.02 0.26 0.56 -0.51 4.01 4.34 2rk8B1 THR 178 H 0.02 0.49 0.26 -0.55 8.28 8.49 2rk8B1 THR 178 HA 0.01 0.08 0.39 -0.75 4.39 4.12 2rk8B1 THR 178 HB 0.00 0.03 0.19 -0.04 4.32 4.50 2rk8B1 THR 178 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.14 2rk8B1 SER 179 H 0.00 0.16 -0.14 -0.55 8.46 7.93 2rk8B1 SER 179 HA -0.01 0.07 0.37 -0.75 4.49 4.17 2rk8B1 SER 179 HB2 -0.01 0.06 0.01 -0.04 3.95 3.97 2rk8B1 SER 179 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2rk8B1 VAL 180 H -0.00 0.24 -0.48 -0.55 8.24 7.45 2rk8B1 VAL 180 HA -0.02 0.08 0.33 -0.75 4.13 3.77 2rk8B1 VAL 180 HB 0.01 0.17 -0.07 -0.04 2.12 2.19 2rk8B1 VAL 180 HG13 -0.03 -0.02 -0.41 -0.04 0.97 0.47 2rk8B1 VAL 180 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76 2rk8B1 LEU 181 H -0.01 0.29 -0.09 -0.55 8.37 8.02 2rk8B1 LEU 181 HA -0.05 0.05 0.46 -0.75 4.35 4.05 2rk8B1 LEU 181 HB2 -0.01 0.12 0.16 -0.04 1.64 1.87 2rk8B1 LEU 181 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.58 2rk8B1 LEU 181 HG -0.02 0.02 0.04 -0.04 1.64 1.65 2rk8B1 LEU 181 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2rk8B1 LEU 181 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.78 2rk8B1 GLU 182 H -0.01 0.41 -0.22 -0.55 8.60 8.23 2rk8B1 GLU 182 HA -0.01 0.03 0.44 -0.75 4.29 3.99 2rk8B1 GLU 182 HB2 -0.01 0.07 0.12 -0.04 2.09 2.23 2rk8B1 GLU 182 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 2rk8B1 GLU 182 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 2rk8B1 GLU 182 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2rk8B1 ALA 183 H -0.01 0.39 -0.21 -0.55 8.40 8.03 2rk8B1 ALA 183 HA -0.01 0.04 0.47 -0.75 4.34 4.08 2rk8B1 ALA 183 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39 2rk8B1 LEU 184 H -0.02 0.41 -0.23 -0.55 8.37 7.99 2rk8B1 LEU 184 HA 0.00 0.01 0.34 -0.75 4.35 3.95 2rk8B1 LEU 184 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.59 2rk8B1 LEU 184 HB3 -0.05 0.05 0.19 -0.04 1.64 1.80 2rk8B1 LEU 184 HG 0.00 0.20 -0.26 -0.04 1.64 1.54 2rk8B1 LEU 184 HD13 0.09 -0.02 -0.23 -0.04 0.93 0.73 2rk8B1 LEU 184 HD23 -0.27 -0.05 -0.12 -0.04 0.89 0.41 2rk8B1 GLY 185 H -0.01 0.39 -0.10 -0.55 8.43 8.16 2rk8B1 GLY 185 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 2rk8B1 GLY 185 HA3 0.01 0.04 0.49 -0.51 4.01 4.04 2rk8B1 ASP 186 H 0.02 0.14 0.16 -0.55 8.40 8.17 2rk8B1 ASP 186 HA 0.06 0.06 0.71 -0.75 4.63 4.70 2rk8B1 ASP 186 HB2 0.02 0.03 0.14 -0.04 2.71 2.87 2rk8B1 ASP 186 HB3 0.03 -0.01 0.22 -0.04 2.70 2.90 2rk8B1 GLY 187 H 0.04 0.42 -0.52 -0.55 8.43 7.83 2rk8B1 GLY 187 HA2 0.03 -0.02 0.48 -0.51 4.01 3.99 2rk8B1 GLY 187 HA3 0.05 0.16 0.32 -0.51 4.01 4.03 2rk8B1 GLU 188 H 0.03 0.07 0.15 -0.55 8.60 8.30 2rk8B1 GLU 188 HA -0.04 0.07 0.59 -0.75 4.29 4.16 2rk8B1 GLU 188 HB2 -0.02 0.00 0.10 -0.04 2.09 2.13 2rk8B1 GLU 188 HB3 -0.10 0.03 0.02 -0.04 1.99 1.90 2rk8B1 GLU 188 HG2 -0.10 0.01 0.04 -0.04 2.34 2.24 2rk8B1 GLU 188 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 2rk8B1 PHE 189 H -0.45 0.25 0.17 -0.55 8.34 7.76 2rk8B1 PHE 189 HA -0.07 0.25 0.62 -0.75 4.62 4.66 2rk8B1 PHE 189 HB2 -0.12 -0.05 -0.22 -0.04 3.15 2.72 2rk8B1 PHE 189 HB3 -0.07 0.09 -0.30 -0.04 3.06 2.74 2rk8B1 PHE 189 HD2 -0.13 0.16 -0.37 -0.04 7.28 6.90 2rk8B1 PHE 189 HE2 -0.26 -0.06 -0.14 -0.04 7.38 6.87 2rk8B1 PHE 189 HZ -0.02 0.08 -0.38 -0.04 7.32 6.96 2rk8B1 ILE 190 H -0.07 0.49 0.31 -0.55 8.25 8.44 2rk8B1 ILE 190 HA -0.28 0.21 0.77 -0.75 4.18 4.13 2rk8B1 ILE 190 HB -0.58 -0.09 0.09 -0.04 1.89 1.27 2rk8B1 ILE 190 HG12 -0.52 0.08 0.00 -0.04 1.49 1.01 2rk8B1 ILE 190 HG13 -1.38 -0.04 -0.08 -0.04 1.21 -0.32 2rk8B1 ILE 190 HG23 -0.30 -0.01 -0.29 -0.04 0.93 0.29 2rk8B1 ILE 190 HD13 -0.24 0.00 -0.10 -0.04 0.88 0.51 2rk8B1 LYS 191 H -0.31 0.63 0.39 -0.55 8.42 8.58 2rk8B1 LYS 191 HA -0.47 0.03 0.72 -0.75 4.32 3.86 2rk8B1 LYS 191 HB2 -0.33 0.08 0.30 -0.04 1.87 1.88 2rk8B1 LYS 191 HB3 -0.81 -0.05 0.07 -0.04 1.79 0.96 2rk8B1 LYS 191 HG2 -1.11 -0.07 0.03 -0.04 1.46 0.28 2rk8B1 LYS 191 HG3 -0.73 0.13 0.09 -0.04 1.46 0.91 2rk8B1 LYS 191 HD2 -0.29 0.12 0.06 -0.04 1.69 1.53 2rk8B1 LYS 191 HD3 -0.25 -0.07 0.03 -0.04 1.68 1.35 2rk8B1 LYS 191 HE2 -0.26 -0.05 0.01 -0.04 2.99 2.66 2rk8B1 LYS 191 HE3 -0.47 0.05 0.04 -0.04 2.99 2.57 2rk8B1 CYS 192 H 0.24 0.63 0.41 -0.55 8.50 9.23 2rk8B1 CYS 192 HA 0.18 0.21 1.09 -0.75 4.58 5.31 2rk8B1 CYS 192 HB2 0.37 -0.06 0.15 -0.04 2.97 3.39 2rk8B1 CYS 192 HB3 0.25 -0.05 -0.03 -0.04 2.97 3.11 2rk8B1 LEU 193 H 0.22 0.72 0.41 -0.55 8.37 9.17 2rk8B1 LEU 193 HA 0.24 0.13 1.16 -0.75 4.35 5.13 2rk8B1 LEU 193 HB2 0.20 0.00 -0.03 -0.04 1.64 1.77 2rk8B1 LEU 193 HB3 0.13 0.02 0.19 -0.04 1.64 1.94 2rk8B1 LEU 193 HG 0.14 -0.00 -0.25 -0.04 1.64 1.49 2rk8B1 LEU 193 HD13 0.08 0.00 -0.01 -0.04 0.93 0.96 2rk8B1 LEU 193 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.54 2rk8B1 HIS 194 H 0.25 0.71 0.40 -0.55 8.41 9.23 2rk8B1 HIS 194 HA 0.26 0.41 1.10 -0.75 4.63 5.64 2rk8B1 HIS 194 HB2 0.13 0.02 -0.02 -0.04 3.26 3.34 2rk8B1 HIS 194 HB3 0.10 -0.02 0.16 -0.04 3.20 3.40 2rk8B1 HIS 194 HD2 0.09 0.08 -0.05 -0.04 6.97 7.05 2rk8B1 HIS 194 HE1 -0.06 -0.12 -0.13 -0.04 7.75 7.40 2rk8B1 SER 195 H -0.30 0.66 0.36 -0.55 8.46 8.64 2rk8B1 SER 195 HA -0.36 -0.08 0.53 -0.75 4.49 3.82 2rk8B1 SER 195 HB2 -0.00 0.11 -0.02 -0.04 3.95 4.00 2rk8B1 SER 195 HB3 -0.22 0.09 0.03 -0.04 3.93 3.78 2rk8B1 VAL 196 H -0.37 0.14 0.02 -0.55 8.24 7.49 2rk8B1 VAL 196 HA -0.34 0.07 0.30 -0.75 4.13 3.40 2rk8B1 VAL 196 HB -0.27 0.07 -0.43 -0.04 2.12 1.45 2rk8B1 VAL 196 HG13 -0.22 -0.03 -0.13 -0.04 0.97 0.55 2rk8B1 VAL 196 HG23 -0.22 -0.02 -0.12 -0.04 0.95 0.55 2rk8B1 GLY 197 H -0.52 0.01 -0.31 -0.55 8.43 7.08 2rk8B1 GLY 197 HA2 -0.59 0.11 0.19 -0.51 4.01 3.20 2rk8B1 GLY 197 HA3 -1.08 0.08 0.29 -0.51 4.01 2.79 2rk8B1 CYS 198 H -0.20 -0.04 -0.22 -0.55 8.50 7.48 2rk8B1 CYS 198 HA -0.08 0.24 0.85 -0.75 4.58 4.85 2rk8B1 CYS 198 HB2 -0.13 -0.14 -0.03 -0.04 2.97 2.64 2rk8B1 CYS 198 HB3 -0.07 0.02 0.06 -0.04 2.97 2.94 2rk8B1 PRO 199 HA -0.04 0.06 0.33 -0.51 4.44 4.27 2rk8B1 PRO 199 HB2 -0.02 0.07 -0.11 -0.04 2.28 2.17 2rk8B1 PRO 199 HB3 -0.03 0.09 0.05 -0.04 2.02 2.09 2rk8B1 PRO 199 HG2 -0.02 -0.02 -0.02 -0.04 2.03 1.92 2rk8B1 PRO 199 HG3 -0.01 0.08 -0.09 -0.04 2.03 1.97 2rk8B1 PRO 199 HD2 -0.03 0.15 -0.05 -0.04 3.68 3.71 2rk8B1 PRO 199 HD3 -0.04 0.05 -0.10 -0.04 3.65 3.52 2rk8B1 LEU 200 H -0.03 0.79 0.23 -0.55 8.37 8.82 2rk8B1 LEU 200 HA -0.02 -0.06 0.50 -0.75 4.35 4.02 2rk8B1 LEU 200 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 2rk8B1 LEU 200 HB3 -0.01 -0.09 0.07 -0.04 1.64 1.56 2rk8B1 LEU 200 HG -0.03 0.10 -0.03 -0.04 1.64 1.64 2rk8B1 LEU 200 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2rk8B1 LEU 200 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 2rk8B1 PRO 201 HA -0.01 -0.04 0.37 -0.51 4.44 4.25 2rk8B1 PRO 201 HB2 -0.01 0.08 -0.11 -0.04 2.28 2.21 2rk8B1 PRO 201 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 2rk8B1 PRO 201 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 2rk8B1 PRO 201 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.01 2rk8B1 PRO 201 HD2 -0.01 0.08 0.13 -0.04 3.68 3.83 2rk8B1 PRO 201 HD3 -0.02 0.13 0.41 -0.04 3.65 4.14 2rk8B1 LEU 202 H -0.01 0.02 0.12 -0.55 8.37 7.96 2rk8B1 LEU 202 HA -0.02 0.22 0.45 -0.75 4.35 4.25 2rk8B1 LEU 202 HB2 -0.01 -0.09 0.13 -0.04 1.64 1.63 2rk8B1 LEU 202 HB3 -0.01 0.20 0.02 -0.04 1.64 1.81 2rk8B1 LEU 202 HG -0.02 -0.07 0.06 -0.04 1.64 1.58 2rk8B1 LEU 202 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2rk8B1 LEU 202 HD23 -0.03 0.06 -0.06 -0.04 0.89 0.81 2rk8B1 LYS 203 H -0.01 0.22 0.24 -0.55 8.42 8.32 2rk8B1 LYS 203 HA -0.01 0.08 0.60 -0.75 4.32 4.24 2rk8B1 LYS 203 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.95 2rk8B1 LYS 203 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.76 2rk8B1 LYS 203 HG2 -0.01 0.18 0.06 -0.04 1.46 1.65 2rk8B1 LYS 203 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 2rk8B1 LYS 203 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.64 2rk8B1 LYS 203 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2rk8B1 LYS 203 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2rk8B1 LYS 203 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 2rk8B1 LYS 204 H -0.01 0.11 -0.03 -0.55 8.42 7.94 2rk8B1 LYS 204 HA 0.00 0.19 0.84 -0.75 4.32 4.60 2rk8B1 LYS 204 HB2 0.00 0.00 0.03 -0.04 1.87 1.87 2rk8B1 LYS 204 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 2rk8B1 LYS 204 HG2 0.00 0.06 -0.08 -0.04 1.46 1.41 2rk8B1 LYS 204 HG3 0.00 -0.09 -0.33 -0.04 1.46 1.00 2rk8B1 LYS 204 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2rk8B1 LYS 204 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2rk8B1 LYS 204 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2rk8B1 LYS 204 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2rk8B1 PRO 205 HA 0.01 0.02 0.32 -0.51 4.44 4.27 2rk8B1 PRO 205 HB2 0.02 -0.01 -0.05 -0.04 2.28 2.19 2rk8B1 PRO 205 HB3 0.01 0.03 0.05 -0.04 2.02 2.08 2rk8B1 PRO 205 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 2rk8B1 PRO 205 HG3 0.01 0.05 0.07 -0.04 2.03 2.13 2rk8B1 PRO 205 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 2rk8B1 PRO 205 HD3 0.01 0.17 0.24 -0.04 3.65 4.02 2rk8B1 LEU 206 H 0.01 0.11 0.18 -0.55 8.37 8.13 2rk8B1 LEU 206 HA 0.02 0.15 0.75 -0.75 4.35 4.53 2rk8B1 LEU 206 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 2rk8B1 LEU 206 HB3 0.02 -0.04 0.12 -0.04 1.64 1.69 2rk8B1 LEU 206 HG 0.04 -0.12 -0.26 -0.04 1.64 1.26 2rk8B1 LEU 206 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.71 2rk8B1 LEU 206 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 2rk8B1 VAL 207 H 0.07 0.30 0.16 -0.55 8.24 8.23 2rk8B1 VAL 207 HA 0.04 0.14 0.89 -0.75 4.13 4.45 2rk8B1 VAL 207 HB 0.08 -0.02 0.19 -0.04 2.12 2.33 2rk8B1 VAL 207 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 2rk8B1 VAL 207 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 2rk8B1 ASN 208 H 0.04 0.19 0.12 -0.55 8.53 8.33 2rk8B1 ASN 208 HA 0.05 0.05 0.29 -0.75 4.76 4.40 2rk8B1 ASN 208 HB2 0.08 0.03 -0.32 -0.04 2.88 2.63 2rk8B1 ASN 208 HB3 0.04 0.14 0.06 -0.04 2.79 2.99 2rk8B1 ASN 208 HD21 -0.11 -0.03 -0.03 -0.04 7.03 6.82 2rk8B1 ASN 208 HD22 -0.06 0.16 -0.15 -0.04 7.74 7.65 2rk8B1 ASN 209 H 0.07 0.03 -0.36 -0.55 8.53 7.73 2rk8B1 ASN 209 HA 0.06 -0.05 0.15 -0.75 4.76 4.16 2rk8B1 ASN 209 HB2 0.10 0.28 -0.01 -0.04 2.88 3.20 2rk8B1 ASN 209 HB3 0.06 -0.08 0.10 -0.04 2.79 2.82 2rk8B1 ASN 209 HD21 0.03 -0.03 0.03 -0.04 7.03 7.02 2rk8B1 ASN 209 HD22 0.02 -0.06 0.03 -0.04 7.74 7.69 2rk8B1 TRP 210 H 0.22 0.45 -0.42 -0.55 7.97 7.67 2rk8B1 TRP 210 HA -0.03 0.11 0.95 -0.75 4.62 4.90 2rk8B1 TRP 210 HB2 -0.00 0.32 0.02 -0.04 3.23 3.52 2rk8B1 TRP 210 HB3 0.00 -0.00 0.23 -0.04 3.23 3.42 2rk8B1 TRP 210 HD1 0.00 -0.02 -0.11 -0.04 7.22 7.06 2rk8B1 TRP 210 HE1 0.03 -0.16 -0.03 -0.04 10.20 10.00 2rk8B1 TRP 210 HE3 -0.09 0.24 -0.03 -0.04 7.59 7.67 2rk8B1 TRP 210 HZ2 -0.08 -0.23 -0.43 -0.04 7.44 6.66 2rk8B1 TRP 210 HZ3 -0.60 0.00 -0.07 -0.04 7.13 6.42 2rk8B1 TRP 210 HH2 -1.37 -0.02 -0.15 -0.04 7.19 5.60 2rk8B1 ALA 211 H -0.38 0.16 0.04 -0.55 8.40 7.68 2rk8B1 ALA 211 HA -0.12 0.11 0.62 -0.75 4.34 4.20 2rk8B1 ALA 211 HB3 -0.22 -0.00 0.04 -0.04 1.41 1.19 2rk8B1 CYS 212 H -0.07 0.37 0.28 -0.55 8.50 8.54 2rk8B1 CYS 212 HA -0.12 0.08 0.43 -0.75 4.58 4.21 2rk8B1 CYS 212 HB2 0.13 0.10 0.17 -0.04 2.97 3.33 2rk8B1 CYS 212 HB3 0.17 -0.05 -0.12 -0.04 2.97 2.93 2rk8B1 ASN 213 H -0.07 0.77 0.28 -0.55 8.53 8.97 2rk8B1 ASN 213 HA -0.00 0.16 0.86 -0.75 4.76 5.02 2rk8B1 ASN 213 HB2 -0.16 0.18 0.02 -0.04 2.88 2.88 2rk8B1 ASN 213 HB3 -0.06 -0.11 0.19 -0.04 2.79 2.76 2rk8B1 ASN 213 HD21 0.06 -0.05 0.08 -0.04 7.03 7.08 2rk8B1 ASN 213 HD22 0.01 0.48 0.18 -0.04 7.74 8.37 2rk8B1 PRO 214 HA 0.07 0.07 0.30 -0.51 4.44 4.36 2rk8B1 PRO 214 HB2 0.05 0.02 0.05 -0.04 2.28 2.35 2rk8B1 PRO 214 HB3 0.06 0.10 0.07 -0.04 2.02 2.20 2rk8B1 PRO 214 HG2 0.06 0.02 0.02 -0.04 2.03 2.09 2rk8B1 PRO 214 HG3 0.08 -0.00 -0.07 -0.04 2.03 2.00 2rk8B1 PRO 214 HD2 0.04 0.10 0.13 -0.04 3.68 3.90 2rk8B1 PRO 214 HD3 0.05 0.22 -0.25 -0.04 3.65 3.63 2rk8B1 GLU 215 H 0.04 0.11 -0.15 -0.55 8.60 8.05 2rk8B1 GLU 215 HA 0.04 0.06 0.34 -0.75 4.29 3.97 2rk8B1 GLU 215 HB2 0.04 0.01 0.05 -0.04 2.09 2.15 2rk8B1 GLU 215 HB3 0.03 0.04 0.02 -0.04 1.99 2.04 2rk8B1 GLU 215 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 2rk8B1 GLU 215 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 2rk8B1 LEU 216 H 0.08 0.16 -0.34 -0.55 8.37 7.73 2rk8B1 LEU 216 HA 0.06 0.19 0.75 -0.75 4.35 4.60 2rk8B1 LEU 216 HB2 0.24 -0.00 0.03 -0.04 1.64 1.86 2rk8B1 LEU 216 HB3 0.08 0.01 0.10 -0.04 1.64 1.79 2rk8B1 LEU 216 HG 0.04 -0.14 -0.15 -0.04 1.64 1.35 2rk8B1 LEU 216 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2rk8B1 LEU 216 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.79 2rk8B1 THR 217 H 0.10 0.24 -0.30 -0.55 8.28 7.77 2rk8B1 THR 217 HA 0.17 0.25 0.49 -0.75 4.39 4.54 2rk8B1 THR 217 HB 0.09 0.09 0.13 -0.04 4.32 4.59 2rk8B1 THR 217 HG23 0.12 -0.04 -0.13 -0.04 1.22 1.12 2rk8B1 LEU 218 H 0.21 0.47 0.37 -0.55 8.37 8.87 2rk8B1 LEU 218 HA 0.15 0.21 0.78 -0.75 4.35 4.75 2rk8B1 LEU 218 HB2 0.14 0.17 -0.23 -0.04 1.64 1.67 2rk8B1 LEU 218 HB3 0.23 -0.07 0.11 -0.04 1.64 1.87 2rk8B1 LEU 218 HG 0.28 -0.06 -0.21 -0.04 1.64 1.61 2rk8B1 LEU 218 HD13 0.14 0.02 -0.03 -0.04 0.93 1.02 2rk8B1 LEU 218 HD23 0.23 -0.02 -0.11 -0.04 0.89 0.94 2rk8B1 ILE 219 H 0.15 0.87 0.40 -0.55 8.25 9.13 2rk8B1 ILE 219 HA 0.15 0.13 1.19 -0.75 4.18 4.90 2rk8B1 ILE 219 HB 0.16 -0.01 0.24 -0.04 1.89 2.24 2rk8B1 ILE 219 HG12 0.16 -0.09 0.01 -0.04 1.49 1.52 2rk8B1 ILE 219 HG13 0.17 0.04 -0.11 -0.04 1.21 1.27 2rk8B1 ILE 219 HG23 0.07 0.01 -0.05 -0.04 0.93 0.92 2rk8B1 ILE 219 HD13 0.14 0.00 -0.11 -0.04 0.88 0.87 2rk8B1 ALA 220 H 0.07 0.83 0.37 -0.55 8.40 9.13 2rk8B1 ALA 220 HA -0.00 0.30 0.92 -0.75 4.34 4.80 2rk8B1 ALA 220 HB3 -0.13 -0.01 0.01 -0.04 1.41 1.24 2rk8B1 HIS 221 H 0.03 0.40 0.39 -0.55 8.41 8.68 2rk8B1 HIS 221 HA -0.03 0.18 1.11 -0.75 4.63 5.13 2rk8B1 HIS 221 HB2 0.02 -0.03 0.25 -0.04 3.26 3.46 2rk8B1 HIS 221 HB3 0.02 -0.00 0.10 -0.04 3.20 3.28 2rk8B1 HIS 221 HD2 0.10 0.02 0.02 -0.04 6.97 7.06 2rk8B1 HIS 221 HE1 0.11 0.01 -0.10 -0.04 7.75 7.73 2rk8B1 LEU 222 H -0.04 0.86 0.26 -0.55 8.37 8.90 2rk8B1 LEU 222 HA -0.07 0.28 1.07 -0.75 4.35 4.87 2rk8B1 LEU 222 HB2 -0.13 0.01 0.18 -0.04 1.64 1.66 2rk8B1 LEU 222 HB3 -0.12 -0.08 0.13 -0.04 1.64 1.54 2rk8B1 LEU 222 HG -0.38 0.06 -0.16 -0.04 1.64 1.12 2rk8B1 LEU 222 HD13 -0.50 -0.02 -0.33 -0.04 0.93 0.04 2rk8B1 LEU 222 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.55 2rk8B1 PRO 223 HA -0.03 0.07 0.38 -0.51 4.44 4.35 2rk8B1 PRO 223 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 2rk8B1 PRO 223 HB3 0.01 0.11 0.14 -0.04 2.02 2.24 2rk8B1 PRO 223 HG2 0.03 -0.04 0.13 -0.04 2.03 2.11 2rk8B1 PRO 223 HG3 0.05 0.20 0.08 -0.04 2.03 2.32 2rk8B1 PRO 223 HD2 0.01 0.39 0.30 -0.04 3.68 4.34 2rk8B1 PRO 223 HD3 0.05 0.12 -0.14 -0.04 3.65 3.64 2rk8B1 ASP 224 H -0.02 0.16 -0.09 -0.55 8.40 7.90 2rk8B1 ASP 224 HA -0.05 0.16 0.51 -0.75 4.63 4.51 2rk8B1 ASP 224 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.67 2rk8B1 ASP 224 HB3 -0.03 0.03 0.12 -0.04 2.70 2.78 2rk8B1 ARG 225 H -0.06 0.26 -0.29 -0.55 8.46 7.82 2rk8B1 ARG 225 HA -0.08 0.18 0.82 -0.75 4.34 4.51 2rk8B1 ARG 225 HB2 -0.09 0.04 0.09 -0.04 1.90 1.90 2rk8B1 ARG 225 HB3 -0.09 0.01 0.10 -0.04 1.80 1.79 2rk8B1 ARG 225 HG2 -0.06 0.05 -0.05 -0.04 1.67 1.58 2rk8B1 ARG 225 HG3 -0.05 -0.11 -0.15 -0.04 1.67 1.31 2rk8B1 ARG 225 HD2 -0.05 -0.05 -0.05 -0.04 3.22 3.04 2rk8B1 ARG 225 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.07 2rk8B1 ARG 226 H -0.09 0.24 -0.29 -0.55 8.46 7.77 2rk8B1 ARG 226 HA -0.12 0.02 0.31 -0.75 4.34 3.80 2rk8B1 ARG 226 HB2 -0.21 0.11 0.20 -0.04 1.90 1.96 2rk8B1 ARG 226 HB3 -0.20 -0.07 0.19 -0.04 1.80 1.68 2rk8B1 ARG 226 HG2 -0.11 0.01 -0.22 -0.04 1.67 1.30 2rk8B1 ARG 226 HG3 -0.14 -0.03 -0.06 -0.04 1.67 1.39 2rk8B1 ARG 226 HD2 -0.12 -0.06 -0.00 -0.04 3.22 3.00 2rk8B1 ARG 226 HD3 -0.09 0.17 0.09 -0.04 3.22 3.34 2rk8B1 GLU 227 H -0.09 0.35 -0.05 -0.55 8.60 8.27 2rk8B1 GLU 227 HA -0.11 0.39 1.10 -0.75 4.29 4.91 2rk8B1 GLU 227 HB2 -0.09 -0.12 0.00 -0.04 2.09 1.84 2rk8B1 GLU 227 HB3 -0.04 0.02 -0.07 -0.04 1.99 1.85 2rk8B1 GLU 227 HG2 -0.11 0.02 -0.01 -0.04 2.34 2.20 2rk8B1 GLU 227 HG3 -0.13 0.29 -0.37 -0.04 2.34 2.09 2rk8B1 ILE 228 H 0.01 0.78 0.40 -0.55 8.25 8.88 2rk8B1 ILE 228 HA -0.06 0.21 0.92 -0.75 4.18 4.49 2rk8B1 ILE 228 HB 0.09 -0.06 0.13 -0.04 1.89 2.00 2rk8B1 ILE 228 HG12 0.14 0.04 -0.07 -0.04 1.49 1.56 2rk8B1 ILE 228 HG13 0.02 -0.04 -0.45 -0.04 1.21 0.70 2rk8B1 ILE 228 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 2rk8B1 ILE 228 HD13 0.16 -0.01 -0.27 -0.04 0.88 0.72 2rk8B1 ILE 229 H -0.04 0.80 0.26 -0.55 8.25 8.72 2rk8B1 ILE 229 HA 0.18 0.21 1.12 -0.75 4.18 4.93 2rk8B1 ILE 229 HB 0.28 -0.06 0.06 -0.04 1.89 2.13 2rk8B1 ILE 229 HG12 0.08 0.10 -0.19 -0.04 1.49 1.44 2rk8B1 ILE 229 HG13 0.01 -0.11 -0.53 -0.04 1.21 0.55 2rk8B1 ILE 229 HG23 0.22 0.00 -0.11 -0.04 0.93 1.00 2rk8B1 ILE 229 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.76 2rk8B1 SER 230 H 0.36 0.76 0.43 -0.55 8.46 9.46 2rk8B1 SER 230 HA 0.30 0.27 1.30 -0.75 4.49 5.60 2rk8B1 SER 230 HB2 0.18 -0.09 -0.01 -0.04 3.95 3.99 2rk8B1 SER 230 HB3 0.35 -0.07 0.23 -0.04 3.93 4.40 2rk8B1 PHE 231 H 0.33 0.76 0.46 -0.55 8.34 9.33 2rk8B1 PHE 231 HA -0.11 0.19 1.07 -0.75 4.62 5.01 2rk8B1 PHE 231 HB2 -0.17 -0.06 -0.13 -0.04 3.15 2.74 2rk8B1 PHE 231 HB3 -0.04 0.11 0.13 -0.04 3.06 3.23 2rk8B1 PHE 231 HD2 -0.97 0.06 -0.22 -0.04 7.28 6.10 2rk8B1 PHE 231 HE2 -0.39 -0.00 -0.10 -0.04 7.38 6.85 2rk8B1 PHE 231 HZ -0.25 0.14 0.03 -0.04 7.32 7.21 2rk8B1 GLY 232 H -0.71 0.51 0.11 -0.55 8.43 7.79 2rk8B1 GLY 232 HA2 -0.42 0.18 0.21 -0.51 4.01 3.48 2rk8B1 GLY 232 HA3 -0.06 0.23 0.25 -0.51 4.01 3.92 2rk8B1 SER 233 H 0.07 0.24 -0.39 -0.55 8.46 7.84 2rk8B1 SER 233 HA 0.15 0.17 0.99 -0.75 4.49 5.04 2rk8B1 SER 233 HB2 0.14 0.12 -0.08 -0.04 3.95 4.09 2rk8B1 SER 233 HB3 0.18 0.06 -0.09 -0.04 3.93 4.04 2rk8B1 GLY 234 H 0.31 0.21 0.09 -0.55 8.43 8.50 2rk8B1 GLY 234 HA2 0.15 0.17 0.67 -0.51 4.01 4.49 2rk8B1 GLY 234 HA3 -0.09 0.12 0.26 -0.51 4.01 3.78 2rk8B1 TYR 235 H 0.42 0.04 -0.22 -0.55 8.29 7.98 2rk8B1 TYR 235 HA 0.33 0.00 0.27 -0.75 4.56 4.41 2rk8B1 TYR 235 HB2 0.18 0.00 -0.21 -0.04 3.06 2.99 2rk8B1 TYR 235 HB3 0.14 0.00 -0.29 -0.04 2.98 2.78 2rk8B1 TYR 235 HD2 -0.02 0.05 -0.25 -0.04 7.15 6.89 2rk8B1 TYR 235 HE2 -0.08 -0.00 -0.06 -0.04 6.85 6.66 2rk8B1 GLY 236 H -0.28 0.26 0.02 -0.55 8.43 7.88 2rk8B1 GLY 236 HA2 -0.33 0.11 0.27 -0.51 4.01 3.54 2rk8B1 GLY 236 HA3 -0.01 0.11 0.27 -0.51 4.01 3.87 2rk8B1 GLY 237 H 0.25 0.13 -0.06 -0.55 8.43 8.20 2rk8B1 GLY 237 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 2rk8B1 GLY 237 HA3 0.16 0.04 0.26 -0.51 4.01 3.97 2rk8B1 ASN 238 H 0.16 0.32 -0.35 -0.55 8.53 8.12 2rk8B1 ASN 238 HA 0.14 0.15 0.50 -0.75 4.76 4.80 2rk8B1 ASN 238 HB2 0.18 0.00 -0.18 -0.04 2.88 2.84 2rk8B1 ASN 238 HB3 0.17 0.05 -0.09 -0.04 2.79 2.87 2rk8B1 ASN 238 HD21 0.13 0.19 0.03 -0.04 7.03 7.34 2rk8B1 ASN 238 HD22 0.20 -0.13 -0.13 -0.04 7.74 7.65 2rk8B1 SER 239 H 0.00 0.21 -0.37 -0.55 8.46 7.75 2rk8B1 SER 239 HA -0.33 0.22 0.61 -0.75 4.49 4.24 2rk8B1 SER 239 HB2 -0.71 -0.07 -0.15 -0.04 3.95 2.98 2rk8B1 SER 239 HB3 -0.07 0.05 -0.48 -0.04 3.93 3.39 2rk8B1 LEU 240 H -0.12 0.59 -0.06 -0.55 8.37 8.24 2rk8B1 LEU 240 HA -0.21 0.09 0.63 -0.75 4.35 4.11 2rk8B1 LEU 240 HB2 -0.28 0.03 0.12 -0.04 1.64 1.46 2rk8B1 LEU 240 HB3 -0.28 -0.03 -0.03 -0.04 1.64 1.26 2rk8B1 LEU 240 HG -0.25 0.00 -0.03 -0.04 1.64 1.32 2rk8B1 LEU 240 HD13 -0.62 -0.00 -0.10 -0.04 0.93 0.16 2rk8B1 LEU 240 HD23 -0.21 0.02 -0.18 -0.04 0.89 0.47 2rk8B1 LEU 241 H -0.12 0.30 -0.07 -0.55 8.37 7.93 2rk8B1 LEU 241 HA 0.07 0.07 -0.16 -0.75 4.35 3.58 2rk8B1 LEU 241 HB2 0.12 0.01 -0.10 -0.04 1.64 1.63 2rk8B1 LEU 241 HB3 0.17 0.00 -0.07 -0.04 1.64 1.70 2rk8B1 LEU 241 HG 0.01 0.17 -0.19 -0.04 1.64 1.58 2rk8B1 LEU 241 HD13 0.19 0.01 -0.22 -0.04 0.93 0.88 2rk8B1 LEU 241 HD23 0.08 0.00 -0.32 -0.04 0.89 0.62 2rk8B1 GLY 242 H -0.23 0.09 -0.34 -0.55 8.43 7.41 2rk8B1 GLY 242 HA2 0.45 0.11 0.39 -0.51 4.01 4.45 2rk8B1 GLY 242 HA3 -0.11 0.09 0.16 -0.51 4.01 3.64 2rk8B1 LYS 243 H -0.01 0.34 -0.38 -0.55 8.42 7.80 2rk8B1 LYS 243 HA -0.04 0.16 0.08 -0.75 4.32 3.77 2rk8B1 LYS 243 HB2 -0.13 0.00 -0.03 -0.04 1.87 1.67 2rk8B1 LYS 243 HB3 -0.07 0.00 0.14 -0.04 1.79 1.82 2rk8B1 LYS 243 HG2 -0.05 0.01 -0.15 -0.04 1.46 1.23 2rk8B1 LYS 243 HG3 -0.05 0.02 -0.10 -0.04 1.46 1.29 2rk8B1 LYS 243 HD2 -0.15 0.01 -0.06 -0.04 1.69 1.46 2rk8B1 LYS 243 HD3 -0.19 -0.03 -0.08 -0.04 1.68 1.35 2rk8B1 LYS 243 HE2 0.23 0.04 -0.01 -0.04 2.99 3.20 2rk8B1 LYS 243 HE3 0.07 -0.00 -0.05 -0.04 2.99 2.97 2rk8B1 LYS 244 H 0.03 0.18 0.06 -0.55 8.42 8.14 2rk8B1 LYS 244 HA -0.07 0.14 0.45 -0.75 4.32 4.09 2rk8B1 LYS 244 HB2 0.14 0.09 0.09 -0.04 1.87 2.15 2rk8B1 LYS 244 HB3 0.12 0.10 -0.02 -0.04 1.79 1.94 2rk8B1 LYS 244 HG2 -0.02 -0.09 0.01 -0.04 1.46 1.31 2rk8B1 LYS 244 HG3 0.10 -0.02 0.00 -0.04 1.46 1.50 2rk8B1 LYS 244 HD2 -1.27 0.07 -0.06 -0.04 1.69 0.40 2rk8B1 LYS 244 HD3 -0.40 0.02 -0.15 -0.04 1.68 1.10 2rk8B1 LYS 244 HE2 -0.07 -0.04 -0.08 -0.04 2.99 2.76 2rk8B1 LYS 244 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2rk8B1 CYS 245 H 0.19 0.09 -0.13 -0.55 8.50 8.10 2rk8B1 CYS 245 HA 0.43 0.12 0.33 -0.75 4.58 4.70 2rk8B1 CYS 245 HB2 0.23 0.09 0.05 -0.04 2.97 3.29 2rk8B1 CYS 245 HB3 0.26 0.03 -0.06 -0.04 2.97 3.16 2rk8B1 PHE 246 H 0.39 0.29 -0.32 -0.55 8.34 8.15 2rk8B1 PHE 246 HA 0.23 0.01 0.45 -0.75 4.62 4.56 2rk8B1 PHE 246 HB2 0.28 0.04 -0.00 -0.04 3.15 3.43 2rk8B1 PHE 246 HB3 0.28 0.16 0.12 -0.04 3.06 3.58 2rk8B1 PHE 246 HD2 0.45 -0.08 -0.30 -0.04 7.28 7.31 2rk8B1 PHE 246 HE2 0.11 -0.01 -0.29 -0.04 7.38 7.16 2rk8B1 PHE 246 HZ 0.19 -0.00 -0.33 -0.04 7.32 7.13 2rk8B1 ALA 247 H 0.32 0.37 -0.18 -0.55 8.40 8.36 2rk8B1 ALA 247 HA 0.89 0.02 0.02 -0.75 4.34 4.52 2rk8B1 ALA 247 HB3 0.08 0.06 0.11 -0.04 1.41 1.62 2rk8B1 LEU 248 H 0.24 0.15 -0.43 -0.55 8.37 7.77 2rk8B1 LEU 248 HA 0.25 0.17 0.88 -0.75 4.35 4.90 2rk8B1 LEU 248 HB2 -0.01 0.10 0.16 -0.04 1.64 1.84 2rk8B1 LEU 248 HB3 0.06 0.08 -0.02 -0.04 1.64 1.72 2rk8B1 LEU 248 HG -0.02 -0.04 -0.25 -0.04 1.64 1.29 2rk8B1 LEU 248 HD13 -0.67 -0.03 -0.08 -0.04 0.93 0.11 2rk8B1 LEU 248 HD23 0.19 0.05 -0.31 -0.04 0.89 0.78 2rk8B1 ARG 249 H 0.17 0.45 0.05 -0.55 8.46 8.57 2rk8B1 ARG 249 HA 0.10 0.15 0.34 -0.75 4.34 4.17 2rk8B1 ARG 249 HB2 -0.04 0.08 0.25 -0.04 1.90 2.14 2rk8B1 ARG 249 HB3 -0.20 -0.04 0.01 -0.04 1.80 1.53 2rk8B1 ARG 249 HG2 0.05 0.21 -0.14 -0.04 1.67 1.75 2rk8B1 ARG 249 HG3 0.08 0.07 -0.01 -0.04 1.67 1.76 2rk8B1 ARG 249 HD2 -0.89 -0.08 -0.09 -0.04 3.22 2.12 2rk8B1 ARG 249 HD3 -0.25 0.06 -0.15 -0.04 3.22 2.84 2rk8B1 ILE 250 H 0.20 0.72 0.26 -0.55 8.25 8.88 2rk8B1 ILE 250 HA 0.06 -0.01 0.49 -0.75 4.18 3.97 2rk8B1 ILE 250 HB 0.14 0.09 0.22 -0.04 1.89 2.30 2rk8B1 ILE 250 HG12 0.21 0.16 0.03 -0.04 1.49 1.85 2rk8B1 ILE 250 HG13 0.01 -0.05 -0.15 -0.04 1.21 0.98 2rk8B1 ILE 250 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.66 2rk8B1 ILE 250 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.82 2rk8B1 ALA 251 H 0.26 0.57 -0.29 -0.55 8.40 8.40 2rk8B1 ALA 251 HA 0.00 -0.02 0.17 -0.75 4.34 3.74 2rk8B1 ALA 251 HB3 0.16 0.04 -0.13 -0.04 1.41 1.44 2rk8B1 SER 252 H 0.09 0.55 -0.34 -0.55 8.46 8.21 2rk8B1 SER 252 HA -0.12 -0.05 0.48 -0.75 4.49 4.05 2rk8B1 SER 252 HB2 0.43 -0.12 0.16 -0.04 3.95 4.38 2rk8B1 SER 252 HB3 0.23 0.20 0.26 -0.04 3.93 4.57 2rk8B1 ARG 253 H 0.02 0.43 -0.23 -0.55 8.46 8.12 2rk8B1 ARG 253 HA -0.50 0.01 0.49 -0.75 4.34 3.59 2rk8B1 ARG 253 HB2 0.02 0.19 0.19 -0.04 1.90 2.25 2rk8B1 ARG 253 HB3 -0.10 -0.01 0.01 -0.04 1.80 1.66 2rk8B1 ARG 253 HG2 0.02 -0.04 -0.13 -0.04 1.67 1.48 2rk8B1 ARG 253 HG3 0.02 0.05 0.04 -0.04 1.67 1.74 2rk8B1 ARG 253 HD2 -0.37 -0.03 0.04 -0.04 3.22 2.82 2rk8B1 ARG 253 HD3 -0.12 -0.04 0.01 -0.04 3.22 3.03 2rk8B1 LEU 254 H -0.19 0.47 -0.06 -0.55 8.37 8.05 2rk8B1 LEU 254 HA -0.17 -0.00 0.45 -0.75 4.35 3.87 2rk8B1 LEU 254 HB2 -0.19 0.14 0.10 -0.04 1.64 1.66 2rk8B1 LEU 254 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 2rk8B1 LEU 254 HG -0.06 0.19 -0.01 -0.04 1.64 1.72 2rk8B1 LEU 254 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 2rk8B1 LEU 254 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 2rk8B1 ALA 255 H -0.85 0.77 -0.13 -0.55 8.40 7.65 2rk8B1 ALA 255 HA -2.56 -0.05 0.31 -0.75 4.34 1.28 2rk8B1 ALA 255 HB3 -1.19 0.10 -0.20 -0.04 1.41 0.08 2rk8B1 LYS 256 H -0.57 0.46 -0.23 -0.55 8.42 7.53 2rk8B1 LYS 256 HA -1.36 0.04 0.41 -0.75 4.32 2.67 2rk8B1 LYS 256 HB2 -0.80 0.06 0.15 -0.04 1.87 1.24 2rk8B1 LYS 256 HB3 -0.76 0.12 0.13 -0.04 1.79 1.24 2rk8B1 LYS 256 HG2 -0.53 0.00 0.01 -0.04 1.46 0.91 2rk8B1 LYS 256 HG3 -0.42 -0.04 -0.02 -0.04 1.46 0.94 2rk8B1 LYS 256 HD2 -0.73 -0.07 -0.06 -0.04 1.69 0.79 2rk8B1 LYS 256 HD3 -0.49 0.06 -0.10 -0.04 1.68 1.11 2rk8B1 LYS 256 HE2 -0.16 0.04 -0.08 -0.04 2.99 2.75 2rk8B1 LYS 256 HE3 -0.07 -0.04 -0.05 -0.04 2.99 2.79 2rk8B1 GLU 257 H -0.37 0.39 -0.25 -0.55 8.60 7.83 2rk8B1 GLU 257 HA -0.16 -0.02 0.45 -0.75 4.29 3.80 2rk8B1 GLU 257 HB2 -0.14 0.16 0.17 -0.04 2.09 2.24 2rk8B1 GLU 257 HB3 -0.09 -0.08 0.02 -0.04 1.99 1.81 2rk8B1 GLU 257 HG2 -0.14 -0.10 0.03 -0.04 2.34 2.09 2rk8B1 GLU 257 HG3 -0.24 0.16 0.07 -0.04 2.34 2.30 2rk8B1 GLU 258 H -0.19 0.39 -0.18 -0.55 8.60 8.08 2rk8B1 GLU 258 HA 0.05 0.11 0.53 -0.75 4.29 4.23 2rk8B1 GLU 258 HB2 0.41 0.04 0.01 -0.04 2.09 2.51 2rk8B1 GLU 258 HB3 0.27 -0.04 0.06 -0.04 1.99 2.25 2rk8B1 GLU 258 HG2 0.08 -0.05 -0.06 -0.04 2.34 2.28 2rk8B1 GLU 258 HG3 0.03 -0.07 -0.12 -0.04 2.34 2.13 2rk8B1 GLY 259 H -0.03 0.49 -0.01 -0.55 8.43 8.33 2rk8B1 GLY 259 HA2 0.20 -0.00 0.26 -0.51 4.01 3.95 2rk8B1 GLY 259 HA3 0.15 0.09 0.66 -0.51 4.01 4.40 2rk8B1 TRP 260 H -0.12 0.30 0.16 -0.55 7.97 7.76 2rk8B1 TRP 260 HA -0.00 0.17 0.98 -0.75 4.62 5.02 2rk8B1 TRP 260 HB2 -0.04 0.08 0.13 -0.04 3.23 3.37 2rk8B1 TRP 260 HB3 -0.02 0.02 -0.10 -0.04 3.23 3.09 2rk8B1 TRP 260 HD1 -0.04 0.04 -0.33 -0.04 7.22 6.85 2rk8B1 TRP 260 HE1 -0.12 0.00 -0.19 -0.04 10.20 9.85 2rk8B1 TRP 260 HE3 -0.13 0.07 -0.13 -0.04 7.59 7.36 2rk8B1 TRP 260 HZ2 -0.34 -0.05 -0.16 -0.04 7.44 6.85 2rk8B1 TRP 260 HZ3 -1.36 -0.02 -0.09 -0.04 7.13 5.62 2rk8B1 TRP 260 HH2 -1.43 -0.06 -0.09 -0.04 7.19 5.57 2rk8B1 LEU 261 H 0.41 0.62 0.33 -0.55 8.37 9.18 2rk8B1 LEU 261 HA -0.04 0.14 0.96 -0.75 4.35 4.66 2rk8B1 LEU 261 HB2 0.02 -0.00 0.08 -0.04 1.64 1.69 2rk8B1 LEU 261 HB3 0.04 -0.04 -0.10 -0.04 1.64 1.50 2rk8B1 LEU 261 HG -0.25 0.04 -0.37 -0.04 1.64 1.02 2rk8B1 LEU 261 HD13 -0.75 -0.02 -0.12 -0.04 0.93 -0.00 2rk8B1 LEU 261 HD23 -0.58 0.02 -0.10 -0.04 0.89 0.19 2rk8B1 ALA 262 H 0.06 0.21 0.15 -0.55 8.40 8.27 2rk8B1 ALA 262 HA 0.46 0.27 1.12 -0.75 4.34 5.44 2rk8B1 ALA 262 HB3 0.01 0.06 -0.02 -0.04 1.41 1.41 2rk8B1 GLU 263 H 0.44 0.71 0.38 -0.55 8.60 9.58 2rk8B1 GLU 263 HA 0.39 0.20 0.97 -0.75 4.29 5.10 2rk8B1 GLU 263 HB2 0.37 -0.01 -0.06 -0.04 2.09 2.36 2rk8B1 GLU 263 HB3 0.47 0.01 -0.09 -0.04 1.99 2.34 2rk8B1 GLU 263 HG2 0.40 -0.08 -0.52 -0.04 2.34 2.10 2rk8B1 GLU 263 HG3 0.64 0.00 -0.19 -0.04 2.34 2.75 2rk8B1 HIS 264 H 0.36 0.22 0.08 -0.55 8.41 8.52 2rk8B1 HIS 264 HA 0.05 0.10 0.66 -0.75 4.63 4.69 2rk8B1 HIS 264 HB2 0.10 -0.04 0.08 -0.04 3.26 3.35 2rk8B1 HIS 264 HB3 0.15 0.08 0.17 -0.04 3.20 3.56 2rk8B1 HIS 264 HD2 -0.08 0.05 -0.01 -0.04 6.97 6.88 2rk8B1 HIS 264 HE1 0.23 -0.24 0.06 -0.04 7.75 7.75 2rk8B1 MET 265 H 0.16 0.30 -0.07 -0.55 8.47 8.31 2rk8B1 MET 265 HA -0.05 0.32 0.87 -0.75 4.52 4.90 2rk8B1 MET 265 HB2 0.16 -0.04 -0.18 -0.04 2.15 2.05 2rk8B1 MET 265 HB3 0.06 0.06 -0.22 -0.04 2.03 1.88 2rk8B1 MET 265 HG2 0.04 -0.02 -0.54 -0.04 2.63 2.07 2rk8B1 MET 265 HG3 0.23 -0.07 -0.59 -0.04 2.56 2.09 2rk8B1 MET 265 HE3 0.50 0.01 -0.14 -0.04 2.10 2.43 2rk8B1 LEU 266 H -0.10 0.43 0.11 -0.55 8.37 8.27 2rk8B1 LEU 266 HA 0.03 -0.10 0.25 -0.75 4.35 3.79 2rk8B1 LEU 266 HB2 0.02 0.19 0.10 -0.04 1.64 1.90 2rk8B1 LEU 266 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.50 2rk8B1 LEU 266 HG -0.14 0.02 0.10 -0.04 1.64 1.58 2rk8B1 LEU 266 HD13 0.02 0.01 -0.46 -0.04 0.93 0.47 2rk8B1 LEU 266 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2rk8B1 ILE 267 H 0.08 0.31 0.17 -0.55 8.25 8.27 2rk8B1 ILE 267 HA 0.10 0.34 0.88 -0.75 4.18 4.75 2rk8B1 ILE 267 HB 0.12 -0.16 0.07 -0.04 1.89 1.88 2rk8B1 ILE 267 HG12 0.09 0.04 -0.20 -0.04 1.49 1.38 2rk8B1 ILE 267 HG13 0.09 -0.04 -0.64 -0.04 1.21 0.58 2rk8B1 ILE 267 HG23 0.14 0.02 -0.15 -0.04 0.93 0.90 2rk8B1 ILE 267 HD13 0.08 -0.01 -0.28 -0.04 0.88 0.63 2rk8B1 LEU 268 H 0.14 0.68 0.31 -0.55 8.37 8.96 2rk8B1 LEU 268 HA 0.14 0.11 0.98 -0.75 4.35 4.82 2rk8B1 LEU 268 HB2 0.08 0.15 0.12 -0.04 1.64 1.95 2rk8B1 LEU 268 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.61 2rk8B1 LEU 268 HG 0.10 -0.00 -0.03 -0.04 1.64 1.66 2rk8B1 LEU 268 HD13 0.09 -0.02 -0.33 -0.04 0.93 0.64 2rk8B1 LEU 268 HD23 0.09 0.00 -0.22 -0.04 0.89 0.72 2rk8B1 GLY 269 H 0.08 0.86 0.37 -0.55 8.43 9.19 2rk8B1 GLY 269 HA2 -0.41 0.22 1.02 -0.51 4.01 4.33 2rk8B1 GLY 269 HA3 -0.37 -0.04 0.33 -0.51 4.01 3.42 2rk8B1 ILE 270 H -0.06 0.90 0.40 -0.55 8.25 8.94 2rk8B1 ILE 270 HA 0.10 0.35 1.14 -0.75 4.18 5.02 2rk8B1 ILE 270 HB 0.17 -0.04 -0.05 -0.04 1.89 1.93 2rk8B1 ILE 270 HG12 0.55 -0.05 -0.27 -0.04 1.49 1.67 2rk8B1 ILE 270 HG13 0.36 0.22 0.09 -0.04 1.21 1.83 2rk8B1 ILE 270 HG23 0.33 0.00 -0.01 -0.04 0.93 1.21 2rk8B1 ILE 270 HD13 0.22 -0.02 -0.15 -0.04 0.88 0.89 2rk8B1 THR 271 H 0.10 0.65 0.34 -0.55 8.28 8.81 2rk8B1 THR 271 HA -0.02 0.33 0.96 -0.75 4.39 4.90 2rk8B1 THR 271 HB -0.06 -0.05 0.08 -0.04 4.32 4.25 2rk8B1 THR 271 HG23 -0.11 0.06 -0.28 -0.04 1.22 0.85 2rk8B1 ASN 272 H -0.52 0.54 0.22 -0.55 8.53 8.23 2rk8B1 ASN 272 HA -2.34 0.18 0.69 -0.75 4.76 2.54 2rk8B1 ASN 272 HB2 -1.56 0.03 0.14 -0.04 2.88 1.46 2rk8B1 ASN 272 HB3 -1.89 0.06 0.06 -0.04 2.79 0.97 2rk8B1 ASN 272 HD21 -0.17 -0.01 -0.02 -0.04 7.03 6.79 2rk8B1 ASN 272 HD22 -0.47 0.07 -0.01 -0.04 7.74 7.29 2rk8B1 PRO 273 HA -0.31 0.32 0.42 -0.51 4.44 4.36 2rk8B1 PRO 273 HB2 -0.20 -0.03 -0.01 -0.04 2.28 2.00 2rk8B1 PRO 273 HB3 -0.16 0.04 0.11 -0.04 2.02 1.96 2rk8B1 PRO 273 HG2 -0.15 0.02 0.06 -0.04 2.03 1.92 2rk8B1 PRO 273 HG3 -0.38 0.17 0.06 -0.04 2.03 1.84 2rk8B1 PRO 273 HD2 -0.74 0.04 0.15 -0.04 3.68 3.10 2rk8B1 PRO 273 HD3 -2.38 0.14 0.12 -0.04 3.65 1.49 2rk8B1 GLU 274 H -0.34 0.03 -0.39 -0.55 8.60 7.36 2rk8B1 GLU 274 HA -0.11 0.00 0.59 -0.75 4.29 4.01 2rk8B1 GLU 274 HB2 -0.15 0.00 0.04 -0.04 2.09 1.93 2rk8B1 GLU 274 HB3 -0.08 0.00 0.08 -0.04 1.99 1.96 2rk8B1 GLU 274 HG2 -0.06 0.00 0.00 -0.04 2.34 2.24 2rk8B1 GLU 274 HG3 -0.06 0.03 0.02 -0.04 2.34 2.29 2rk8B1 GLY 275 H -0.23 0.60 -0.36 -0.55 8.43 7.89 2rk8B1 GLY 275 HA2 -0.11 0.10 0.22 -0.51 4.01 3.71 2rk8B1 GLY 275 HA3 -0.07 0.11 0.49 -0.51 4.01 4.04 2rk8B1 LYS 276 H -0.11 -0.08 -0.29 -0.55 8.42 7.38 2rk8B1 LYS 276 HA 0.04 0.14 0.64 -0.75 4.32 4.38 2rk8B1 LYS 276 HB2 0.04 -0.01 -0.00 -0.04 1.87 1.85 2rk8B1 LYS 276 HB3 0.18 -0.07 0.03 -0.04 1.79 1.89 2rk8B1 LYS 276 HG2 0.20 0.07 -0.12 -0.04 1.46 1.57 2rk8B1 LYS 276 HG3 0.08 0.03 0.06 -0.04 1.46 1.58 2rk8B1 LYS 276 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.66 2rk8B1 LYS 276 HD3 0.17 -0.02 -0.04 -0.04 1.68 1.74 2rk8B1 LYS 276 HE2 0.03 0.05 -0.03 -0.04 2.99 3.00 2rk8B1 LYS 276 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 2rk8B1 LYS 277 H 0.07 0.19 0.23 -0.55 8.42 8.35 2rk8B1 LYS 277 HA 0.14 0.37 1.11 -0.75 4.32 5.19 2rk8B1 LYS 277 HB2 -0.01 0.02 -0.13 -0.04 1.87 1.71 2rk8B1 LYS 277 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 2rk8B1 LYS 277 HG2 -0.27 -0.01 -0.27 -0.04 1.46 0.87 2rk8B1 LYS 277 HG3 -0.11 0.03 -0.30 -0.04 1.46 1.03 2rk8B1 LYS 277 HD2 -0.03 0.02 -0.12 -0.04 1.69 1.51 2rk8B1 LYS 277 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.50 2rk8B1 LYS 277 HE2 -0.64 -0.02 -0.13 -0.04 2.99 2.16 2rk8B1 LYS 277 HE3 -0.16 0.02 -0.20 -0.04 2.99 2.62 2rk8B1 LYS 278 H 0.12 0.80 0.43 -0.55 8.42 9.21 2rk8B1 LYS 278 HA -0.01 0.17 0.82 -0.75 4.32 4.55 2rk8B1 LYS 278 HB2 -0.12 -0.04 0.03 -0.04 1.87 1.70 2rk8B1 LYS 278 HB3 -0.07 0.02 0.01 -0.04 1.79 1.70 2rk8B1 LYS 278 HG2 -0.19 0.06 0.05 -0.04 1.46 1.34 2rk8B1 LYS 278 HG3 -0.40 -0.04 -0.42 -0.04 1.46 0.56 2rk8B1 LYS 278 HD2 -1.22 -0.06 -0.06 -0.04 1.69 0.30 2rk8B1 LYS 278 HD3 -0.35 0.02 -0.05 -0.04 1.68 1.26 2rk8B1 LYS 278 HE2 -1.20 -0.07 -0.11 -0.04 2.99 1.56 2rk8B1 LYS 278 HE3 -0.53 0.07 -0.06 -0.04 2.99 2.43 2rk8B1 TYR 279 H 0.19 0.28 0.25 -0.55 8.29 8.47 2rk8B1 TYR 279 HA 0.08 0.28 1.26 -0.75 4.56 5.43 2rk8B1 TYR 279 HB2 0.04 0.36 0.07 -0.04 3.06 3.49 2rk8B1 TYR 279 HB3 0.06 -0.01 -0.13 -0.04 2.98 2.86 2rk8B1 TYR 279 HD2 0.06 0.08 -0.17 -0.04 7.15 7.07 2rk8B1 TYR 279 HE2 0.07 -0.02 -0.13 -0.04 6.85 6.73 2rk8B1 LEU 280 H 0.17 0.65 0.36 -0.55 8.37 9.00 2rk8B1 LEU 280 HA 0.13 0.18 1.05 -0.75 4.35 4.96 2rk8B1 LEU 280 HB2 0.10 -0.05 -0.04 -0.04 1.64 1.61 2rk8B1 LEU 280 HB3 0.10 0.06 -0.08 -0.04 1.64 1.67 2rk8B1 LEU 280 HG 0.11 -0.04 -0.38 -0.04 1.64 1.29 2rk8B1 LEU 280 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.83 2rk8B1 LEU 280 HD23 0.11 0.01 -0.19 -0.04 0.89 0.78 2rk8B1 ALA 281 H 0.09 0.66 0.40 -0.55 8.40 9.00 2rk8B1 ALA 281 HA 0.05 0.39 1.01 -0.75 4.34 5.03 2rk8B1 ALA 281 HB3 0.09 -0.02 0.02 -0.04 1.41 1.45 2rk8B1 ALA 282 H -0.08 0.50 0.15 -0.55 8.40 8.43 2rk8B1 ALA 282 HA -0.28 0.19 0.91 -0.75 4.34 4.41 2rk8B1 ALA 282 HB3 -0.46 -0.01 -0.16 -0.04 1.41 0.74 2rk8B1 ALA 283 H -0.28 0.63 0.27 -0.55 8.40 8.46 2rk8B1 ALA 283 HA -0.15 0.32 1.03 -0.75 4.34 4.79 2rk8B1 ALA 283 HB3 0.24 -0.01 -0.01 -0.04 1.41 1.59 2rk8B1 PHE 284 H -0.19 0.22 0.17 -0.55 8.34 7.99 2rk8B1 PHE 284 HA -0.01 0.39 0.91 -0.75 4.62 5.15 2rk8B1 PHE 284 HB2 0.00 -0.20 -0.08 -0.04 3.15 2.84 2rk8B1 PHE 284 HB3 0.00 0.06 0.03 -0.04 3.06 3.11 2rk8B1 PHE 284 HD2 0.01 0.00 -0.21 -0.04 7.28 7.04 2rk8B1 PHE 284 HE2 0.02 0.00 -0.38 -0.04 7.38 6.98 2rk8B1 PHE 284 HZ 0.06 -0.01 -0.23 -0.04 7.32 7.10 2rk8B1 PRO 285 HA 0.21 0.09 0.55 -0.51 4.44 4.78 2rk8B1 PRO 285 HB2 0.03 0.07 -0.04 -0.04 2.28 2.29 2rk8B1 PRO 285 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 2rk8B1 PRO 285 HG2 -0.02 -0.04 0.08 -0.04 2.03 2.01 2rk8B1 PRO 285 HG3 0.04 0.04 0.07 -0.04 2.03 2.13 2rk8B1 PRO 285 HD2 0.06 0.02 0.31 -0.04 3.68 4.04 2rk8B1 PRO 285 HD3 0.12 0.33 0.30 -0.04 3.65 4.37 2rk8B1 SER 286 H 0.27 0.12 0.16 -0.55 8.46 8.47 2rk8B1 SER 286 HA 0.22 -0.01 0.51 -0.75 4.49 4.46 2rk8B1 SER 286 HB2 0.12 0.03 0.07 -0.04 3.95 4.12 2rk8B1 SER 286 HB3 0.16 -0.01 0.07 -0.04 3.93 4.10 2rk8B1 ALA 287 H 0.08 0.07 0.22 -0.55 8.40 8.22 2rk8B1 ALA 287 HA 0.03 -0.10 0.40 -0.75 4.34 3.92 2rk8B1 ALA 287 HB3 -0.01 0.06 0.06 -0.04 1.41 1.49 2rk8B1 CYS 288 H 0.09 0.08 -0.13 -0.55 8.50 8.00 2rk8B1 CYS 288 HA -0.03 0.00 0.74 -0.75 4.58 4.54 2rk8B1 CYS 288 HB2 -0.02 0.00 -0.27 -0.04 2.97 2.64 2rk8B1 CYS 288 HB3 0.08 0.00 -0.01 -0.04 2.97 2.99 2rk8B1 GLY 289 H 0.12 0.08 -0.06 -0.55 8.43 8.03 2rk8B1 GLY 289 HA2 0.17 0.04 0.23 -0.51 4.01 3.94 2rk8B1 GLY 289 HA3 0.24 0.25 0.40 -0.51 4.01 4.39 2rk8B1 LYS 290 H 0.22 0.05 -0.05 -0.55 8.42 8.09 2rk8B1 LYS 290 HA 0.32 0.00 0.39 -0.75 4.32 4.28 2rk8B1 LYS 290 HB2 0.07 0.00 0.20 -0.04 1.87 2.10 2rk8B1 LYS 290 HB3 0.03 0.00 0.04 -0.04 1.79 1.82 2rk8B1 LYS 290 HG2 -0.08 0.00 0.03 -0.04 1.46 1.37 2rk8B1 LYS 290 HG3 0.24 -0.07 -0.04 -0.04 1.46 1.55 2rk8B1 LYS 290 HD2 -0.22 0.00 0.07 -0.04 1.69 1.50 2rk8B1 LYS 290 HD3 -0.07 0.00 0.06 -0.04 1.68 1.62 2rk8B1 LYS 290 HE2 -0.10 0.08 -0.11 -0.04 2.99 2.82 2rk8B1 LYS 290 HE3 -0.22 0.00 0.09 -0.04 2.99 2.81 2rk8B1 THR 291 H 0.07 0.09 0.01 -0.55 8.28 7.89 2rk8B1 THR 291 HA -0.04 0.11 0.35 -0.75 4.39 4.06 2rk8B1 THR 291 HB 0.02 0.02 -0.01 -0.04 4.32 4.31 2rk8B1 THR 291 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.06 2rk8B1 ASN 292 H 0.09 -0.05 -0.39 -0.55 8.53 7.63 2rk8B1 ASN 292 HA 0.03 0.10 0.34 -0.75 4.76 4.48 2rk8B1 ASN 292 HB2 0.13 -0.03 0.02 -0.04 2.88 2.96 2rk8B1 ASN 292 HB3 0.13 0.06 -0.03 -0.04 2.79 2.91 2rk8B1 ASN 292 HD21 0.20 0.07 -0.06 -0.04 7.03 7.21 2rk8B1 ASN 292 HD22 0.23 -0.03 -0.01 -0.04 7.74 7.89 2rk8B1 LEU 293 H 0.16 0.39 -0.25 -0.55 8.37 8.12 2rk8B1 LEU 293 HA 0.07 0.04 0.49 -0.75 4.35 4.20 2rk8B1 LEU 293 HB2 0.36 -0.01 0.03 -0.04 1.64 1.98 2rk8B1 LEU 293 HB3 0.30 0.05 0.08 -0.04 1.64 2.03 2rk8B1 LEU 293 HG 0.17 0.03 -0.30 -0.04 1.64 1.50 2rk8B1 LEU 293 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.96 2rk8B1 LEU 293 HD23 0.44 -0.01 -0.17 -0.04 0.89 1.11 2rk8B1 ALA 294 H 0.05 0.55 -0.07 -0.55 8.40 8.38 2rk8B1 ALA 294 HA 0.04 0.04 0.24 -0.75 4.34 3.91 2rk8B1 ALA 294 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 2rk8B1 MET 295 H -0.04 0.35 -0.44 -0.55 8.47 7.79 2rk8B1 MET 295 HA -0.04 0.24 0.62 -0.75 4.52 4.59 2rk8B1 MET 295 HB2 -0.10 -0.07 0.05 -0.04 2.15 1.99 2rk8B1 MET 295 HB3 -0.17 -0.00 -0.14 -0.04 2.03 1.68 2rk8B1 MET 295 HG2 -0.16 0.22 -0.05 -0.04 2.63 2.61 2rk8B1 MET 295 HG3 -0.10 -0.07 -0.09 -0.04 2.56 2.26 2rk8B1 MET 295 HE3 -0.89 -0.01 -0.15 -0.04 2.10 1.01 2rk8B1 MET 296 H 0.01 0.31 -0.45 -0.55 8.47 7.80 2rk8B1 MET 296 HA -0.01 0.04 0.41 -0.75 4.52 4.20 2rk8B1 MET 296 HB2 0.00 0.05 0.09 -0.04 2.15 2.25 2rk8B1 MET 296 HB3 0.01 0.03 -0.01 -0.04 2.03 2.02 2rk8B1 MET 296 HG2 -0.02 -0.03 -0.71 -0.04 2.63 1.83 2rk8B1 MET 296 HG3 -0.04 -0.06 -0.26 -0.04 2.56 2.16 2rk8B1 MET 296 HE3 -0.09 0.05 -0.19 -0.04 2.10 1.82 2rk8B1 ASN 297 H -0.03 0.11 0.13 -0.55 8.53 8.19 2rk8B1 ASN 297 HA -0.01 0.24 0.81 -0.75 4.76 5.05 2rk8B1 ASN 297 HB2 -0.04 -0.04 0.12 -0.04 2.88 2.88 2rk8B1 ASN 297 HB3 -0.04 -0.06 0.20 -0.04 2.79 2.84 2rk8B1 ASN 297 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.94 2rk8B1 ASN 297 HD22 -0.04 -0.04 0.01 -0.04 7.74 7.63 2rk8B1 PRO 298 HA -0.04 0.01 0.47 -0.51 4.44 4.37 2rk8B1 PRO 298 HB2 0.07 0.05 -0.07 -0.04 2.28 2.28 2rk8B1 PRO 298 HB3 0.02 -0.04 -0.04 -0.04 2.02 1.92 2rk8B1 PRO 298 HG2 0.09 0.27 0.01 -0.04 2.03 2.35 2rk8B1 PRO 298 HG3 0.11 -0.06 -0.28 -0.04 2.03 1.76 2rk8B1 PRO 298 HD2 0.02 0.10 0.19 -0.04 3.68 3.95 2rk8B1 PRO 298 HD3 0.03 0.34 -0.03 -0.04 3.65 3.94 2rk8B1 THR 299 H -0.07 0.39 0.21 -0.55 8.28 8.26 2rk8B1 THR 299 HA -0.03 0.16 0.51 -0.75 4.39 4.28 2rk8B1 THR 299 HB -0.06 0.01 -0.01 -0.04 4.32 4.22 2rk8B1 THR 299 HG23 -0.08 -0.02 -0.08 -0.04 1.22 0.99 2rk8B1 LEU 300 H -0.06 -0.02 -0.14 -0.55 8.37 7.60 2rk8B1 LEU 300 HA 0.02 0.14 0.61 -0.75 4.35 4.36 2rk8B1 LEU 300 HB2 -0.28 -0.05 0.02 -0.04 1.64 1.29 2rk8B1 LEU 300 HB3 0.05 0.10 -0.04 -0.04 1.64 1.70 2rk8B1 LEU 300 HG -0.16 -0.10 -0.07 -0.04 1.64 1.26 2rk8B1 LEU 300 HD13 -0.42 0.02 -0.08 -0.04 0.93 0.41 2rk8B1 LEU 300 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.84 2rk8B1 PRO 301 HA 0.08 0.09 0.42 -0.51 4.44 4.51 2rk8B1 PRO 301 HB2 0.06 -0.01 0.03 -0.04 2.28 2.32 2rk8B1 PRO 301 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2rk8B1 PRO 301 HG2 0.04 -0.01 0.09 -0.04 2.03 2.11 2rk8B1 PRO 301 HG3 0.03 0.09 0.10 -0.04 2.03 2.22 2rk8B1 PRO 301 HD2 0.09 0.02 0.21 -0.04 3.68 3.96 2rk8B1 PRO 301 HD3 0.04 0.28 0.35 -0.04 3.65 4.28 2rk8B1 GLY 302 H 0.04 0.17 0.11 -0.55 8.43 8.21 2rk8B1 GLY 302 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 2rk8B1 GLY 302 HA3 -0.08 0.05 0.57 -0.51 4.01 4.05 2rk8B1 TRP 303 H 0.31 0.31 -0.56 -0.55 7.97 7.47 2rk8B1 TRP 303 HA -0.07 0.24 0.66 -0.75 4.62 4.70 2rk8B1 TRP 303 HB2 -0.03 0.13 0.01 -0.04 3.23 3.29 2rk8B1 TRP 303 HB3 -0.04 -0.02 -0.06 -0.04 3.23 3.07 2rk8B1 TRP 303 HD1 -0.04 0.20 -0.28 -0.04 7.22 7.06 2rk8B1 TRP 303 HE1 -0.06 -0.03 -0.02 -0.04 10.20 10.06 2rk8B1 TRP 303 HE3 -0.09 0.10 -0.14 -0.04 7.59 7.41 2rk8B1 TRP 303 HZ2 -0.14 -0.01 0.01 -0.04 7.44 7.26 2rk8B1 TRP 303 HZ3 -0.30 0.02 -0.21 -0.04 7.13 6.59 2rk8B1 TRP 303 HH2 -0.47 0.02 -0.01 -0.04 7.19 6.70 2rk8B1 LYS 304 H 0.09 0.62 0.35 -0.55 8.42 8.92 2rk8B1 LYS 304 HA 0.07 0.16 0.86 -0.75 4.32 4.65 2rk8B1 LYS 304 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 2rk8B1 LYS 304 HB3 0.02 -0.02 -0.12 -0.04 1.79 1.63 2rk8B1 LYS 304 HG2 0.02 0.04 0.02 -0.04 1.46 1.49 2rk8B1 LYS 304 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.30 2rk8B1 LYS 304 HD2 0.00 -0.05 -0.12 -0.04 1.69 1.48 2rk8B1 LYS 304 HD3 0.01 0.07 -0.09 -0.04 1.68 1.64 2rk8B1 LYS 304 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 2rk8B1 LYS 304 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 2rk8B1 VAL 305 H 0.06 0.27 0.18 -0.55 8.24 8.19 2rk8B1 VAL 305 HA 0.07 0.22 0.91 -0.75 4.13 4.58 2rk8B1 VAL 305 HB 0.04 0.20 0.09 -0.04 2.12 2.41 2rk8B1 VAL 305 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.76 2rk8B1 VAL 305 HG23 0.09 -0.05 -0.13 -0.04 0.95 0.81 2rk8B1 GLU 306 H 0.04 0.70 0.34 -0.55 8.60 9.13 2rk8B1 GLU 306 HA 0.03 0.28 0.95 -0.75 4.29 4.80 2rk8B1 GLU 306 HB2 0.04 -0.10 0.07 -0.04 2.09 2.05 2rk8B1 GLU 306 HB3 0.07 0.01 -0.05 -0.04 1.99 1.98 2rk8B1 GLU 306 HG2 0.03 0.14 -0.03 -0.04 2.34 2.44 2rk8B1 GLU 306 HG3 0.03 -0.11 -0.46 -0.04 2.34 1.76 2rk8B1 CYS 307 H 0.02 0.49 0.19 -0.55 8.50 8.66 2rk8B1 CYS 307 HA 0.06 0.19 0.78 -0.75 4.58 4.85 2rk8B1 CYS 307 HB2 -0.05 0.14 -0.07 -0.04 2.97 2.95 2rk8B1 CYS 307 HB3 -0.03 -0.07 -0.01 -0.04 2.97 2.82 2rk8B1 VAL 308 H 0.14 0.56 0.40 -0.55 8.24 8.79 2rk8B1 VAL 308 HA 0.26 0.10 0.94 -0.75 4.13 4.68 2rk8B1 VAL 308 HB 0.18 -0.01 0.03 -0.04 2.12 2.28 2rk8B1 VAL 308 HG13 0.18 0.00 -0.05 -0.04 0.97 1.05 2rk8B1 VAL 308 HG23 0.30 -0.01 -0.21 -0.04 0.95 0.99 2rk8B1 GLY 309 H 0.14 0.53 0.43 -0.55 8.43 8.98 2rk8B1 GLY 309 HA2 0.27 0.14 0.43 -0.51 4.01 4.34 2rk8B1 GLY 309 HA3 0.14 0.07 0.46 -0.51 4.01 4.18 2rk8B1 ASP 310 H 0.23 0.16 0.15 -0.55 8.40 8.39 2rk8B1 ASP 310 HA 0.03 0.24 0.93 -0.75 4.63 5.08 2rk8B1 ASP 310 HB2 -0.05 -0.10 0.02 -0.04 2.71 2.54 2rk8B1 ASP 310 HB3 -0.18 0.08 -0.12 -0.04 2.70 2.44 2rk8B1 ASP 311 H 0.08 0.04 -0.01 -0.55 8.40 7.96 2rk8B1 ASP 311 HA 0.02 0.20 0.85 -0.75 4.63 4.95 2rk8B1 ASP 311 HB2 0.10 -0.06 -0.23 -0.04 2.71 2.47 2rk8B1 ASP 311 HB3 0.07 -0.01 0.05 -0.04 2.70 2.78 2rk8B1 ILE 312 H 0.05 -0.00 0.19 -0.55 8.25 7.94 2rk8B1 ILE 312 HA 0.14 0.00 1.09 -0.75 4.18 4.65 2rk8B1 ILE 312 HB -0.06 -0.09 0.06 -0.04 1.89 1.75 2rk8B1 ILE 312 HG12 0.02 -0.19 -0.13 -0.04 1.49 1.15 2rk8B1 ILE 312 HG13 -0.01 0.00 -0.14 -0.04 1.21 1.02 2rk8B1 ILE 312 HG23 0.14 -0.01 -0.13 -0.04 0.93 0.89 2rk8B1 ILE 312 HD13 0.04 0.06 -0.33 -0.04 0.88 0.60 2rk8B1 ALA 313 H 0.23 0.61 0.41 -0.55 8.40 9.11 2rk8B1 ALA 313 HA 0.11 0.28 0.94 -0.75 4.34 4.91 2rk8B1 ALA 313 HB3 0.17 0.00 -0.12 -0.04 1.41 1.42 2rk8B1 TRP 314 H 0.25 0.68 0.33 -0.55 7.97 8.69 2rk8B1 TRP 314 HA 0.33 0.29 1.10 -0.75 4.62 5.59 2rk8B1 TRP 314 HB2 0.03 -0.03 0.17 -0.04 3.23 3.36 2rk8B1 TRP 314 HB3 0.03 0.06 0.02 -0.04 3.23 3.30 2rk8B1 TRP 314 HD1 0.27 0.07 -0.12 -0.04 7.22 7.40 2rk8B1 TRP 314 HE1 0.22 0.44 0.13 -0.04 10.20 10.94 2rk8B1 TRP 314 HE3 -0.19 0.18 -0.02 -0.04 7.59 7.52 2rk8B1 TRP 314 HZ2 0.05 -0.10 -0.11 -0.04 7.44 7.24 2rk8B1 TRP 314 HZ3 -0.08 0.02 0.10 -0.04 7.13 7.12 2rk8B1 TRP 314 HH2 -0.15 -0.08 -0.02 -0.04 7.19 6.91 2rk8B1 MET 315 H 0.40 0.70 0.34 -0.55 8.47 9.35 2rk8B1 MET 315 HA 0.08 0.50 1.16 -0.75 4.52 5.50 2rk8B1 MET 315 HB2 0.04 -0.06 -0.03 -0.04 2.15 2.05 2rk8B1 MET 315 HB3 -0.05 0.01 -0.20 -0.04 2.03 1.74 2rk8B1 MET 315 HG2 0.12 0.02 -0.44 -0.04 2.63 2.29 2rk8B1 MET 315 HG3 0.21 -0.00 -0.36 -0.04 2.56 2.36 2rk8B1 MET 315 HE3 0.18 -0.01 -0.16 -0.04 2.10 2.07 2rk8B1 LYS 316 H -0.06 0.70 0.31 -0.55 8.42 8.82 2rk8B1 LYS 316 HA 0.04 0.09 0.85 -0.75 4.32 4.55 2rk8B1 LYS 316 HB2 0.04 -0.02 -0.21 -0.04 1.87 1.64 2rk8B1 LYS 316 HB3 -0.05 -0.01 -0.02 -0.04 1.79 1.67 2rk8B1 LYS 316 HG2 0.03 0.14 -0.25 -0.04 1.46 1.34 2rk8B1 LYS 316 HG3 0.14 0.07 0.03 -0.04 1.46 1.65 2rk8B1 LYS 316 HD2 0.01 -0.02 -0.15 -0.04 1.69 1.48 2rk8B1 LYS 316 HD3 -0.16 -0.04 -0.12 -0.04 1.68 1.32 2rk8B1 LYS 316 HE2 -0.01 -0.07 -0.07 -0.04 2.99 2.80 2rk8B1 LYS 316 HE3 0.06 0.08 -0.04 -0.04 2.99 3.05 2rk8B1 PHE 317 H 0.10 0.18 0.13 -0.55 8.34 8.20 2rk8B1 PHE 317 HA -0.03 0.23 0.63 -0.75 4.62 4.70 2rk8B1 PHE 317 HB2 -0.05 0.02 0.11 -0.04 3.15 3.19 2rk8B1 PHE 317 HB3 -0.06 0.05 -0.08 -0.04 3.06 2.93 2rk8B1 PHE 317 HD2 -0.09 0.10 -0.17 -0.04 7.28 7.07 2rk8B1 PHE 317 HE2 -0.19 0.10 -0.15 -0.04 7.38 7.10 2rk8B1 PHE 317 HZ -0.35 -0.04 -0.12 -0.04 7.32 6.77 2rk8B1 ASP 318 H 0.07 0.45 0.27 -0.55 8.40 8.65 2rk8B1 ASP 318 HA 0.03 0.24 0.73 -0.75 4.63 4.87 2rk8B1 ASP 318 HB2 0.00 -0.11 0.21 -0.04 2.71 2.77 2rk8B1 ASP 318 HB3 -0.01 0.17 0.11 -0.04 2.70 2.93 2rk8B1 ALA 319 H 0.01 0.16 0.15 -0.55 8.40 8.17 2rk8B1 ALA 319 HA 0.01 0.17 0.35 -0.75 4.34 4.11 2rk8B1 ALA 319 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2rk8B1 GLN 320 H 0.01 -0.03 -0.33 -0.55 8.47 7.58 2rk8B1 GLN 320 HA 0.00 0.17 0.60 -0.75 4.36 4.38 2rk8B1 GLN 320 HB2 0.01 -0.07 -0.02 -0.04 2.15 2.03 2rk8B1 GLN 320 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2rk8B1 GLN 320 HG2 0.00 -0.09 0.00 -0.04 2.40 2.28 2rk8B1 GLN 320 HG3 0.00 0.02 0.00 -0.04 2.39 2.38 2rk8B1 GLN 320 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.88 2rk8B1 GLN 320 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.56 2rk8B1 GLY 321 H 0.05 0.33 -0.34 -0.55 8.43 7.92 2rk8B1 GLY 321 HA2 0.06 0.08 0.10 -0.51 4.01 3.74 2rk8B1 GLY 321 HA3 0.01 0.42 0.51 -0.51 4.01 4.44 2rk8B1 ASN 322 H 0.06 -0.06 -0.18 -0.55 8.53 7.81 2rk8B1 ASN 322 HA 0.08 0.19 0.68 -0.75 4.76 4.96 2rk8B1 ASN 322 HB2 0.01 -0.09 0.02 -0.04 2.88 2.79 2rk8B1 ASN 322 HB3 0.01 0.05 -0.09 -0.04 2.79 2.72 2rk8B1 ASN 322 HD21 0.01 0.04 -0.06 -0.04 7.03 6.99 2rk8B1 ASN 322 HD22 0.01 -0.11 -0.05 -0.04 7.74 7.55 2rk8B1 LEU 323 H -0.03 0.31 0.18 -0.55 8.37 8.28 2rk8B1 LEU 323 HA -0.58 0.08 0.54 -0.75 4.35 3.64 2rk8B1 LEU 323 HB2 -0.79 0.08 0.07 -0.04 1.64 0.95 2rk8B1 LEU 323 HB3 -0.19 0.08 0.24 -0.04 1.64 1.73 2rk8B1 LEU 323 HG -0.23 -0.03 -0.31 -0.04 1.64 1.03 2rk8B1 LEU 323 HD13 -0.91 -0.00 -0.28 -0.04 0.93 -0.31 2rk8B1 LEU 323 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.63 2rk8B1 ARG 324 H -0.15 0.71 0.18 -0.55 8.46 8.64 2rk8B1 ARG 324 HA -0.08 0.17 0.50 -0.75 4.34 4.17 2rk8B1 ARG 324 HB2 -0.06 0.06 0.19 -0.04 1.90 2.04 2rk8B1 ARG 324 HB3 -0.06 0.19 -0.00 -0.04 1.80 1.88 2rk8B1 ARG 324 HG2 -0.05 -0.06 -0.15 -0.04 1.67 1.37 2rk8B1 ARG 324 HG3 -0.04 -0.04 -0.00 -0.04 1.67 1.55 2rk8B1 ARG 324 HD2 -0.06 0.24 -0.43 -0.04 3.22 2.93 2rk8B1 ARG 324 HD3 -0.06 -0.09 -0.49 -0.04 3.22 2.54 2rk8B1 ALA 325 H -0.07 0.66 0.33 -0.55 8.40 8.77 2rk8B1 ALA 325 HA 0.04 0.40 1.13 -0.75 4.34 5.16 2rk8B1 ALA 325 HB3 0.03 -0.03 -0.08 -0.04 1.41 1.29 2rk8B1 ILE 326 H 0.08 0.71 0.34 -0.55 8.25 8.84 2rk8B1 ILE 326 HA -0.02 0.16 0.85 -0.75 4.18 4.42 2rk8B1 ILE 326 HB -0.07 0.10 -0.02 -0.04 1.89 1.86 2rk8B1 ILE 326 HG12 0.07 0.05 -0.05 -0.04 1.49 1.52 2rk8B1 ILE 326 HG13 0.07 -0.14 0.01 -0.04 1.21 1.11 2rk8B1 ILE 326 HG23 -0.05 0.01 -0.18 -0.04 0.93 0.67 2rk8B1 ILE 326 HD13 -0.01 0.02 -0.24 -0.04 0.88 0.61 2rk8B1 ASN 327 H 0.03 0.25 0.12 -0.55 8.53 8.39 2rk8B1 ASN 327 HA -0.03 0.24 0.88 -0.75 4.76 5.09 2rk8B1 ASN 327 HB2 0.14 -0.07 -0.01 -0.04 2.88 2.90 2rk8B1 ASN 327 HB3 0.20 0.17 0.26 -0.04 2.79 3.38 2rk8B1 ASN 327 HD21 0.06 -0.18 0.05 -0.04 7.03 6.91 2rk8B1 ASN 327 HD22 0.24 0.43 0.24 -0.04 7.74 8.62 2rk8B1 PRO 328 HA -0.47 0.13 0.49 -0.51 4.44 4.09 2rk8B1 PRO 328 HB2 -1.23 -0.04 -0.05 -0.04 2.28 0.92 2rk8B1 PRO 328 HB3 -2.14 0.13 -0.10 -0.04 2.02 -0.13 2rk8B1 PRO 328 HG2 -0.55 -0.05 -0.08 -0.04 2.03 1.30 2rk8B1 PRO 328 HG3 -1.44 0.09 -0.10 -0.04 2.03 0.54 2rk8B1 PRO 328 HD2 -0.22 0.07 0.15 -0.04 3.68 3.63 2rk8B1 PRO 328 HD3 -0.36 0.24 0.04 -0.04 3.65 3.53 2rk8B1 GLU 329 H -0.15 -0.00 -0.25 -0.55 8.60 7.65 2rk8B1 GLU 329 HA -0.14 0.23 0.78 -0.75 4.29 4.41 2rk8B1 GLU 329 HB2 -0.05 -0.04 0.12 -0.04 2.09 2.09 2rk8B1 GLU 329 HB3 -0.08 -0.05 0.25 -0.04 1.99 2.07 2rk8B1 GLU 329 HG2 -0.13 0.07 -0.05 -0.04 2.34 2.19 2rk8B1 GLU 329 HG3 -0.11 -0.04 0.02 -0.04 2.34 2.17 2rk8B1 ASN 330 H -0.08 0.44 0.19 -0.55 8.53 8.54 2rk8B1 ASN 330 HA 0.22 0.18 0.79 -0.75 4.76 5.19 2rk8B1 ASN 330 HB2 -0.02 -0.13 -0.46 -0.04 2.88 2.22 2rk8B1 ASN 330 HB3 -0.05 0.20 -0.48 -0.04 2.79 2.43 2rk8B1 ASN 330 HD21 0.00 -0.16 0.05 -0.04 7.03 6.89 2rk8B1 ASN 330 HD22 -0.03 0.61 -0.07 -0.04 7.74 8.21 2rk8B1 GLY 331 H -0.16 0.07 0.19 -0.55 8.43 7.98 2rk8B1 GLY 331 HA2 -0.55 -0.06 0.77 -0.51 4.01 3.66 2rk8B1 GLY 331 HA3 -0.21 0.15 0.22 -0.51 4.01 3.66 2rk8B1 PHE 332 H -0.15 0.74 0.22 -0.55 8.34 8.60 2rk8B1 PHE 332 HA 0.02 0.08 0.96 -0.75 4.62 4.92 2rk8B1 PHE 332 HB2 0.19 0.04 0.05 -0.04 3.15 3.38 2rk8B1 PHE 332 HB3 0.08 -0.06 -0.04 -0.04 3.06 3.00 2rk8B1 PHE 332 HD2 -0.01 -0.02 -0.11 -0.04 7.28 7.09 2rk8B1 PHE 332 HE2 -0.13 0.01 -0.11 -0.04 7.38 7.11 2rk8B1 PHE 332 HZ -0.27 0.11 -0.14 -0.04 7.32 6.97 2rk8B1 PHE 333 H 0.20 0.15 0.01 -0.55 8.34 8.15 2rk8B1 PHE 333 HA -0.16 0.39 0.97 -0.75 4.62 5.07 2rk8B1 PHE 333 HB2 -0.08 -0.01 -0.01 -0.04 3.15 3.01 2rk8B1 PHE 333 HB3 -0.06 -0.05 0.17 -0.04 3.06 3.08 2rk8B1 PHE 333 HD2 -0.08 0.02 -0.01 -0.04 7.28 7.17 2rk8B1 PHE 333 HE2 -0.05 -0.04 -0.08 -0.04 7.38 7.17 2rk8B1 PHE 333 HZ -0.26 -0.12 -0.03 -0.04 7.32 6.87 2rk8B1 GLY 334 H -0.99 0.46 0.01 -0.55 8.43 7.37 2rk8B1 GLY 334 HA2 -0.41 0.02 0.48 -0.51 4.01 3.60 2rk8B1 GLY 334 HA3 -1.01 0.04 0.17 -0.51 4.01 2.69 2rk8B1 VAL 335 H -0.31 0.00 0.16 -0.55 8.24 7.54 2rk8B1 VAL 335 HA -0.36 0.26 0.59 -0.75 4.13 3.87 2rk8B1 VAL 335 HB -0.15 -0.15 0.17 -0.04 2.12 1.95 2rk8B1 VAL 335 HG13 -0.16 0.07 -0.07 -0.04 0.97 0.76 2rk8B1 VAL 335 HG23 -0.12 -0.01 0.09 -0.04 0.95 0.87 2rk8B1 ALA 336 H -0.38 0.78 0.24 -0.55 8.40 8.50 2rk8B1 ALA 336 HA -0.50 0.02 0.32 -0.75 4.34 3.41 2rk8B1 ALA 336 HB3 -0.73 -0.03 -0.23 -0.04 1.41 0.38 2rk8B1 PRO 337 HA -0.27 -0.00 0.31 -0.51 4.44 3.96 2rk8B1 PRO 337 HB2 -0.11 0.05 0.04 -0.04 2.28 2.22 2rk8B1 PRO 337 HB3 -0.03 -0.08 0.09 -0.04 2.02 1.96 2rk8B1 PRO 337 HG2 -0.16 0.13 0.15 -0.04 2.03 2.10 2rk8B1 PRO 337 HG3 -0.11 -0.08 0.04 -0.04 2.03 1.83 2rk8B1 PRO 337 HD2 -0.25 0.18 0.08 -0.04 3.68 3.64 2rk8B1 PRO 337 HD3 -0.30 0.03 0.09 -0.04 3.65 3.43 2rk8B1 GLY 338 H 0.16 0.37 0.13 -0.55 8.43 8.54 2rk8B1 GLY 338 HA2 0.08 -0.06 0.31 -0.51 4.01 3.83 2rk8B1 GLY 338 HA3 0.02 0.10 0.63 -0.51 4.01 4.26 2rk8B1 THR 339 H -0.09 0.46 -0.23 -0.55 8.28 7.88 2rk8B1 THR 339 HA 0.05 -0.02 0.61 -0.75 4.39 4.28 2rk8B1 THR 339 HB 0.12 -0.03 0.04 -0.04 4.32 4.42 2rk8B1 THR 339 HG23 0.03 -0.03 -0.17 -0.04 1.22 1.01 2rk8B1 SER 340 H -0.00 0.08 0.18 -0.55 8.46 8.17 2rk8B1 SER 340 HA 0.05 0.27 0.66 -0.75 4.49 4.71 2rk8B1 SER 340 HB2 -0.05 0.12 0.03 -0.04 3.95 4.01 2rk8B1 SER 340 HB3 0.01 0.36 -0.27 -0.04 3.93 3.99 2rk8B1 VAL 341 H -0.06 0.31 0.11 -0.55 8.24 8.04 2rk8B1 VAL 341 HA -0.07 0.07 0.39 -0.75 4.13 3.77 2rk8B1 VAL 341 HB -0.06 0.03 0.10 -0.04 2.12 2.14 2rk8B1 VAL 341 HG13 -0.06 0.01 -0.03 -0.04 0.97 0.86 2rk8B1 VAL 341 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 2rk8B1 LYS 342 H -0.14 0.07 -0.17 -0.55 8.42 7.62 2rk8B1 LYS 342 HA -0.19 0.15 0.57 -0.75 4.32 4.10 2rk8B1 LYS 342 HB2 -0.23 -0.03 0.05 -0.04 1.87 1.62 2rk8B1 LYS 342 HB3 -0.29 0.04 -0.02 -0.04 1.79 1.48 2rk8B1 LYS 342 HG2 -0.12 0.03 0.01 -0.04 1.46 1.35 2rk8B1 LYS 342 HG3 -0.11 -0.05 0.01 -0.04 1.46 1.27 2rk8B1 LYS 342 HD2 -0.09 0.01 0.02 -0.04 1.69 1.59 2rk8B1 LYS 342 HD3 -0.10 0.01 -0.00 -0.04 1.68 1.55 2rk8B1 LYS 342 HE2 -0.06 0.01 0.02 -0.04 2.99 2.92 2rk8B1 LYS 342 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 2rk8B1 THR 343 H -0.29 -0.01 -0.20 -0.55 8.28 7.23 2rk8B1 THR 343 HA -1.32 0.09 0.49 -0.75 4.39 2.89 2rk8B1 THR 343 HB -0.15 -0.03 0.08 -0.04 4.32 4.18 2rk8B1 THR 343 HG23 -0.38 0.02 0.04 -0.04 1.22 0.85 2rk8B1 ASN 344 H -0.14 0.54 -0.14 -0.55 8.53 8.24 2rk8B1 ASN 344 HA -0.08 0.16 0.51 -0.75 4.76 4.60 2rk8B1 ASN 344 HB2 -0.02 0.07 -0.29 -0.04 2.88 2.60 2rk8B1 ASN 344 HB3 -0.03 -0.04 0.07 -0.04 2.79 2.74 2rk8B1 ASN 344 HD21 -0.06 0.08 -0.26 -0.04 7.03 6.75 2rk8B1 ASN 344 HD22 0.01 -0.07 -0.28 -0.04 7.74 7.35 2rk8B1 PRO 345 HA -0.06 0.01 0.47 -0.51 4.44 4.34 2rk8B1 PRO 345 HB2 -0.05 0.02 0.00 -0.04 2.28 2.21 2rk8B1 PRO 345 HB3 -0.07 0.12 0.20 -0.04 2.02 2.24 2rk8B1 PRO 345 HG2 -0.06 -0.00 0.09 -0.04 2.03 2.02 2rk8B1 PRO 345 HG3 -0.07 0.10 0.11 -0.04 2.03 2.12 2rk8B1 PRO 345 HD2 -0.09 0.09 0.04 -0.04 3.68 3.68 2rk8B1 PRO 345 HD3 -0.12 0.32 -0.14 -0.04 3.65 3.67 2rk8B1 ASN 346 H -0.06 0.22 -0.18 -0.55 8.53 7.96 2rk8B1 ASN 346 HA -0.05 0.11 0.48 -0.75 4.76 4.53 2rk8B1 ASN 346 HB2 -0.07 0.14 0.05 -0.04 2.88 2.96 2rk8B1 ASN 346 HB3 -0.07 -0.06 0.01 -0.04 2.79 2.64 2rk8B1 ASN 346 HD21 -0.03 0.00 -0.12 -0.04 7.03 6.85 2rk8B1 ASN 346 HD22 -0.04 0.51 -0.10 -0.04 7.74 8.07 2rk8B1 ALA 347 H -0.10 0.15 -0.30 -0.55 8.40 7.61 2rk8B1 ALA 347 HA -0.18 0.06 0.47 -0.75 4.34 3.93 2rk8B1 ALA 347 HB3 -0.18 0.04 -0.03 -0.04 1.41 1.20 2rk8B1 ILE 348 H -0.08 0.37 -0.22 -0.55 8.25 7.78 2rk8B1 ILE 348 HA -0.04 0.01 0.21 -0.75 4.18 3.60 2rk8B1 ILE 348 HB -0.05 0.15 0.08 -0.04 1.89 2.03 2rk8B1 ILE 348 HG12 -0.02 0.25 -0.19 -0.04 1.49 1.49 2rk8B1 ILE 348 HG13 -0.02 -0.13 -0.46 -0.04 1.21 0.55 2rk8B1 ILE 348 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.69 2rk8B1 ILE 348 HD13 0.10 -0.01 -0.31 -0.04 0.88 0.62 2rk8B1 LYS 349 H -0.06 0.42 -0.27 -0.55 8.42 7.96 2rk8B1 LYS 349 HA -0.04 0.01 0.43 -0.75 4.32 3.97 2rk8B1 LYS 349 HB2 -0.04 0.11 0.16 -0.04 1.87 2.05 2rk8B1 LYS 349 HB3 -0.03 0.00 0.02 -0.04 1.79 1.74 2rk8B1 LYS 349 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.37 2rk8B1 LYS 349 HG3 -0.04 0.08 0.06 -0.04 1.46 1.53 2rk8B1 LYS 349 HD2 -0.03 -0.03 -0.10 -0.04 1.69 1.49 2rk8B1 LYS 349 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2rk8B1 LYS 349 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2rk8B1 LYS 349 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.86 2rk8B1 THR 350 H -0.08 0.32 -0.24 -0.55 8.28 7.73 2rk8B1 THR 350 HA -0.03 0.15 0.27 -0.75 4.39 4.04 2rk8B1 THR 350 HB -0.10 -0.00 0.04 -0.04 4.32 4.22 2rk8B1 THR 350 HG23 0.08 -0.04 -0.26 -0.04 1.22 0.95 2rk8B1 ILE 351 H -0.13 0.43 -0.30 -0.55 8.25 7.71 2rk8B1 ILE 351 HA -0.10 0.12 0.22 -0.75 4.18 3.68 2rk8B1 ILE 351 HB -0.11 -0.09 0.03 -0.04 1.89 1.68 2rk8B1 ILE 351 HG12 -0.14 0.28 -0.04 -0.04 1.49 1.55 2rk8B1 ILE 351 HG13 0.04 -0.00 -0.27 -0.04 1.21 0.94 2rk8B1 ILE 351 HG23 -0.80 0.01 -0.12 -0.04 0.93 -0.02 2rk8B1 ILE 351 HD13 0.08 -0.05 -0.18 -0.04 0.88 0.69 2rk8B1 GLN 352 H -0.05 0.35 -0.53 -0.55 8.47 7.69 2rk8B1 GLN 352 HA -0.26 0.08 0.66 -0.75 4.36 4.08 2rk8B1 GLN 352 HB2 -0.03 0.14 0.05 -0.04 2.15 2.27 2rk8B1 GLN 352 HB3 -0.00 -0.10 0.15 -0.04 2.02 2.02 2rk8B1 GLN 352 HG2 -0.32 -0.09 -0.08 -0.04 2.40 1.86 2rk8B1 GLN 352 HG3 -0.10 0.36 -0.02 -0.04 2.39 2.59 2rk8B1 GLN 352 HE21 -0.01 -0.11 -0.10 -0.04 6.97 6.71 2rk8B1 GLN 352 HE22 -0.05 0.35 -0.23 -0.04 7.69 7.71 2rk8B1 LYS 353 H 0.02 0.36 -0.14 -0.55 8.42 8.11 2rk8B1 LYS 353 HA 0.09 0.23 0.50 -0.75 4.32 4.38 2rk8B1 LYS 353 HB2 0.07 -0.04 0.17 -0.04 1.87 2.04 2rk8B1 LYS 353 HB3 0.06 -0.01 -0.02 -0.04 1.79 1.78 2rk8B1 LYS 353 HG2 0.03 0.06 -0.01 -0.04 1.46 1.50 2rk8B1 LYS 353 HG3 0.05 0.02 -0.16 -0.04 1.46 1.33 2rk8B1 LYS 353 HD2 0.05 -0.06 -0.03 -0.04 1.69 1.62 2rk8B1 LYS 353 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 2rk8B1 LYS 353 HE2 0.02 0.06 -0.01 -0.04 2.99 3.03 2rk8B1 LYS 353 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2rk8B1 ASN 354 H 0.13 0.51 0.21 -0.55 8.53 8.83 2rk8B1 ASN 354 HA 0.24 0.21 0.47 -0.75 4.76 4.93 2rk8B1 ASN 354 HB2 0.09 0.11 0.02 -0.04 2.88 3.05 2rk8B1 ASN 354 HB3 0.16 -0.07 0.21 -0.04 2.79 3.05 2rk8B1 ASN 354 HD21 0.08 -0.04 -0.04 -0.04 7.03 6.99 2rk8B1 ASN 354 HD22 0.07 0.09 -0.14 -0.04 7.74 7.71 2rk8B1 THR 355 H 0.18 0.14 -0.09 -0.55 8.28 7.96 2rk8B1 THR 355 HA 0.03 0.30 1.11 -0.75 4.39 5.08 2rk8B1 THR 355 HB 0.01 0.01 -0.09 -0.04 4.32 4.20 2rk8B1 THR 355 HG23 -0.61 -0.02 -0.27 -0.04 1.22 0.28 2rk8B1 ILE 356 H 0.01 0.56 0.34 -0.55 8.25 8.61 2rk8B1 ILE 356 HA 0.29 0.16 0.99 -0.75 4.18 4.87 2rk8B1 ILE 356 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 2rk8B1 ILE 356 HG12 0.19 -0.01 -0.12 -0.04 1.49 1.50 2rk8B1 ILE 356 HG13 0.18 0.05 -0.16 -0.04 1.21 1.24 2rk8B1 ILE 356 HG23 0.15 -0.02 -0.18 -0.04 0.93 0.84 2rk8B1 ILE 356 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 2rk8B1 PHE 357 H 0.45 0.89 0.46 -0.55 8.34 9.59 2rk8B1 PHE 357 HA 0.15 0.26 1.04 -0.75 4.62 5.31 2rk8B1 PHE 357 HB2 0.21 0.00 0.14 -0.04 3.15 3.46 2rk8B1 PHE 357 HB3 0.20 -0.05 0.06 -0.04 3.06 3.24 2rk8B1 PHE 357 HD2 0.22 0.06 -0.05 -0.04 7.28 7.46 2rk8B1 PHE 357 HE2 0.15 0.01 -0.09 -0.04 7.38 7.41 2rk8B1 PHE 357 HZ -0.05 0.20 -0.05 -0.04 7.32 7.39 2rk8B1 THR 358 H 0.19 0.66 0.34 -0.55 8.28 8.92 2rk8B1 THR 358 HA 0.19 0.31 1.12 -0.75 4.39 5.26 2rk8B1 THR 358 HB 0.03 -0.06 0.14 -0.04 4.32 4.38 2rk8B1 THR 358 HG23 -0.09 -0.00 -0.06 -0.04 1.22 1.02 2rk8B1 ASN 359 H 0.14 0.70 0.41 -0.55 8.53 9.23 2rk8B1 ASN 359 HA 0.27 0.12 0.51 -0.75 4.76 4.91 2rk8B1 ASN 359 HB2 -0.06 0.10 -0.09 -0.04 2.88 2.79 2rk8B1 ASN 359 HB3 -0.28 -0.12 0.32 -0.04 2.79 2.67 2rk8B1 ASN 359 HD21 -0.16 0.07 0.01 -0.04 7.03 6.90 2rk8B1 ASN 359 HD22 -0.26 0.03 -0.03 -0.04 7.74 7.45 2rk8B1 VAL 360 H 0.21 0.07 -0.19 -0.55 8.24 7.78 2rk8B1 VAL 360 HA 0.16 0.08 0.95 -0.75 4.13 4.57 2rk8B1 VAL 360 HB 0.44 0.10 0.13 -0.04 2.12 2.75 2rk8B1 VAL 360 HG13 0.27 0.01 -0.14 -0.04 0.97 1.06 2rk8B1 VAL 360 HG23 0.19 0.02 -0.16 -0.04 0.95 0.96 2rk8B1 ALA 361 H 0.15 0.44 0.22 -0.55 8.40 8.66 2rk8B1 ALA 361 HA 0.08 0.20 0.67 -0.75 4.34 4.53 2rk8B1 ALA 361 HB3 -0.04 -0.02 -0.13 -0.04 1.41 1.18 2rk8B1 GLU 362 H 0.03 0.73 0.28 -0.55 8.60 9.10 2rk8B1 GLU 362 HA 0.01 0.31 1.02 -0.75 4.29 4.87 2rk8B1 GLU 362 HB2 0.05 0.01 -0.09 -0.04 2.09 2.02 2rk8B1 GLU 362 HB3 0.03 -0.07 0.07 -0.04 1.99 1.98 2rk8B1 GLU 362 HG2 -0.02 0.14 -0.11 -0.04 2.34 2.31 2rk8B1 GLU 362 HG3 -0.00 0.09 -0.03 -0.04 2.34 2.35 2rk8B1 THR 363 H -0.04 0.55 0.01 -0.55 8.28 8.25 2rk8B1 THR 363 HA -0.07 0.34 0.81 -0.75 4.39 4.72 2rk8B1 THR 363 HB -0.09 -0.06 0.05 -0.04 4.32 4.17 2rk8B1 THR 363 HG23 -0.12 0.04 -0.30 -0.04 1.22 0.81 2rk8B1 SER 364 H -0.06 0.41 0.26 -0.55 8.46 8.53 2rk8B1 SER 364 HA -0.03 0.00 0.33 -0.75 4.49 4.04 2rk8B1 SER 364 HB2 -0.05 0.00 0.16 -0.04 3.95 4.02 2rk8B1 SER 364 HB3 -0.03 0.00 0.07 -0.04 3.93 3.93 2rk8B1 ASP 365 H -0.08 0.05 -0.25 -0.55 8.40 7.57 2rk8B1 ASP 365 HA -0.07 0.22 0.60 -0.75 4.63 4.62 2rk8B1 ASP 365 HB2 -0.10 0.09 0.11 -0.04 2.71 2.78 2rk8B1 ASP 365 HB3 -0.07 0.01 0.02 -0.04 2.70 2.61 2rk8B1 GLY 366 H -0.09 0.44 -0.50 -0.55 8.43 7.74 2rk8B1 GLY 366 HA2 -0.08 0.15 0.29 -0.51 4.01 3.85 2rk8B1 GLY 366 HA3 -0.14 -0.04 0.49 -0.51 4.01 3.82 2rk8B1 GLY 367 H -0.14 -0.08 -0.15 -0.55 8.43 7.52 2rk8B1 GLY 367 HA2 -0.32 0.22 0.70 -0.51 4.01 4.10 2rk8B1 GLY 367 HA3 -0.15 0.05 0.24 -0.51 4.01 3.64 2rk8B1 VAL 368 H 0.11 0.20 0.11 -0.55 8.24 8.12 2rk8B1 VAL 368 HA -0.06 0.36 0.99 -0.75 4.13 4.67 2rk8B1 VAL 368 HB -0.16 0.01 -0.04 -0.04 2.12 1.89 2rk8B1 VAL 368 HG13 -0.57 0.01 -0.17 -0.04 0.97 0.19 2rk8B1 VAL 368 HG23 -0.45 -0.00 -0.08 -0.04 0.95 0.38 2rk8B1 TYR 369 H -0.01 0.61 0.18 -0.55 8.29 8.52 2rk8B1 TYR 369 HA -0.64 0.16 0.66 -0.75 4.56 3.99 2rk8B1 TYR 369 HB2 -0.16 -0.03 -0.48 -0.04 3.06 2.35 2rk8B1 TYR 369 HB3 -0.16 -0.07 -0.23 -0.04 2.98 2.48 2rk8B1 TYR 369 HD2 -0.18 0.03 -0.14 -0.04 7.15 6.81 2rk8B1 TYR 369 HE2 0.00 0.09 -0.08 -0.04 6.85 6.82 2rk8B1 TRP 370 H -1.03 0.31 0.14 -0.55 7.97 6.84 2rk8B1 TRP 370 HA -0.15 0.01 0.44 -0.75 4.62 4.18 2rk8B1 TRP 370 HB2 -0.10 0.04 0.05 -0.04 3.23 3.17 2rk8B1 TRP 370 HB3 -0.08 0.09 -0.01 -0.04 3.23 3.19 2rk8B1 TRP 370 HD1 -0.12 0.01 -0.46 -0.04 7.22 6.61 2rk8B1 TRP 370 HE1 -0.08 0.70 0.02 -0.04 10.20 10.81 2rk8B1 TRP 370 HE3 -0.02 0.01 -0.32 -0.04 7.59 7.22 2rk8B1 TRP 370 HZ2 -0.04 0.04 -0.14 -0.04 7.44 7.26 2rk8B1 TRP 370 HZ3 -0.14 0.00 -0.18 -0.04 7.13 6.78 2rk8B1 TRP 370 HH2 0.06 0.04 -0.16 -0.04 7.19 7.09 2rk8B1 GLU 371 H 0.10 0.16 0.15 -0.55 8.60 8.46 2rk8B1 GLU 371 HA 0.06 0.05 0.58 -0.75 4.29 4.22 2rk8B1 GLU 371 HB2 0.05 0.05 0.16 -0.04 2.09 2.31 2rk8B1 GLU 371 HB3 0.07 0.08 0.01 -0.04 1.99 2.12 2rk8B1 GLU 371 HG2 0.08 0.12 0.08 -0.04 2.34 2.58 2rk8B1 GLU 371 HG3 0.13 0.06 0.09 -0.04 2.34 2.58 2rk8B1 GLY 372 H 0.05 0.15 0.20 -0.55 8.43 8.29 2rk8B1 GLY 372 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 2rk8B1 GLY 372 HA3 0.10 0.11 0.43 -0.51 4.01 4.14 2rk8B1 ILE 373 H -0.10 0.32 -0.30 -0.55 8.25 7.62 2rk8B1 ILE 373 HA 0.05 0.41 0.47 -0.75 4.18 4.35 2rk8B1 ILE 373 HB -1.19 -0.03 0.09 -0.04 1.89 0.72 2rk8B1 ILE 373 HG12 -0.46 -0.04 0.00 -0.04 1.49 0.95 2rk8B1 ILE 373 HG13 -0.73 0.17 0.06 -0.04 1.21 0.68 2rk8B1 ILE 373 HG23 -0.98 -0.07 -0.02 -0.04 0.93 -0.18 2rk8B1 ILE 373 HD13 -1.19 -0.03 -0.02 -0.04 0.88 -0.40 2rk8B1 ASP 374 H -0.11 -0.01 -0.17 -0.55 8.40 7.56 2rk8B1 ASP 374 HA -0.03 -0.01 0.21 -0.75 4.63 4.05 2rk8B1 ASP 374 HB2 -0.02 0.04 -0.31 -0.04 2.71 2.38 2rk8B1 ASP 374 HB3 -0.05 0.02 -0.13 -0.04 2.70 2.49 2rk8B1 GLU 375 H -0.10 0.11 -0.29 -0.55 8.60 7.77 2rk8B1 GLU 375 HA -0.01 0.15 0.45 -0.75 4.29 4.12 2rk8B1 GLU 375 HB2 -0.02 0.04 0.10 -0.04 2.09 2.16 2rk8B1 GLU 375 HB3 -0.05 0.04 0.01 -0.04 1.99 1.95 2rk8B1 GLU 375 HG2 -0.13 -0.00 -0.09 -0.04 2.34 2.07 2rk8B1 GLU 375 HG3 -0.02 0.02 -0.12 -0.04 2.34 2.18 2rk8B1 PRO 376 HA 0.08 0.01 0.39 -0.51 4.44 4.41 2rk8B1 PRO 376 HB2 0.01 0.12 -0.08 -0.04 2.28 2.29 2rk8B1 PRO 376 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 2rk8B1 PRO 376 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 2rk8B1 PRO 376 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2rk8B1 PRO 376 HD2 -0.00 0.12 0.18 -0.04 3.68 3.93 2rk8B1 PRO 376 HD3 0.01 0.13 0.08 -0.04 3.65 3.82 2rk8B1 LEU 377 H 0.00 0.11 0.15 -0.55 8.37 8.09 2rk8B1 LEU 377 HA -0.02 0.15 0.85 -0.75 4.35 4.57 2rk8B1 LEU 377 HB2 -0.10 0.02 0.07 -0.04 1.64 1.59 2rk8B1 LEU 377 HB3 -0.09 -0.01 0.06 -0.04 1.64 1.56 2rk8B1 LEU 377 HG -0.18 -0.02 -0.09 -0.04 1.64 1.31 2rk8B1 LEU 377 HD13 -0.49 -0.02 -0.15 -0.04 0.93 0.23 2rk8B1 LEU 377 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.71 2rk8B1 ALA 378 H -0.03 0.08 0.09 -0.55 8.40 7.99 2rk8B1 ALA 378 HA -0.02 0.11 0.45 -0.75 4.34 4.12 2rk8B1 ALA 378 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2rk8B1 PRO 379 HA -0.03 0.05 0.58 -0.51 4.44 4.54 2rk8B1 PRO 379 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 2rk8B1 PRO 379 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 2rk8B1 PRO 379 HG2 -0.02 0.02 0.12 -0.04 2.03 2.12 2rk8B1 PRO 379 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 2rk8B1 PRO 379 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 2rk8B1 PRO 379 HD3 -0.02 0.16 0.18 -0.04 3.65 3.93 2rk8B1 GLY 380 H -0.03 0.16 0.07 -0.55 8.43 8.07 2rk8B1 GLY 380 HA2 -0.03 -0.01 0.34 -0.51 4.01 3.80 2rk8B1 GLY 380 HA3 -0.03 0.20 0.76 -0.51 4.01 4.43 2rk8B1 VAL 381 H -0.04 0.46 -0.32 -0.55 8.24 7.79 2rk8B1 VAL 381 HA -0.05 -0.05 0.50 -0.75 4.13 3.78 2rk8B1 VAL 381 HB -0.07 0.15 0.12 -0.04 2.12 2.27 2rk8B1 VAL 381 HG13 -0.09 -0.05 -0.07 -0.04 0.97 0.72 2rk8B1 VAL 381 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.82 2rk8B1 THR 382 H -0.04 0.05 0.29 -0.55 8.28 8.03 2rk8B1 THR 382 HA -0.04 0.26 0.94 -0.75 4.39 4.79 2rk8B1 THR 382 HB 0.00 -0.01 0.16 -0.04 4.32 4.42 2rk8B1 THR 382 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.15 2rk8B1 ILE 383 H 0.05 0.27 0.22 -0.55 8.25 8.24 2rk8B1 ILE 383 HA -0.01 0.23 0.95 -0.75 4.18 4.59 2rk8B1 ILE 383 HB 0.34 0.18 0.06 -0.04 1.89 2.43 2rk8B1 ILE 383 HG12 -0.30 0.00 -0.27 -0.04 1.49 0.88 2rk8B1 ILE 383 HG13 -0.12 -0.09 -0.45 -0.04 1.21 0.51 2rk8B1 ILE 383 HG23 0.04 -0.02 -0.39 -0.04 0.93 0.51 2rk8B1 ILE 383 HD13 -0.08 -0.00 -0.14 -0.04 0.88 0.62 2rk8B1 THR 384 H 0.03 0.86 0.30 -0.55 8.28 8.91 2rk8B1 THR 384 HA 0.08 0.19 0.83 -0.75 4.39 4.73 2rk8B1 THR 384 HB 0.03 -0.02 0.16 -0.04 4.32 4.45 2rk8B1 THR 384 HG23 0.03 0.05 -0.16 -0.04 1.22 1.10 2rk8B1 SER 385 H 0.08 0.69 0.19 -0.55 8.46 8.88 2rk8B1 SER 385 HA -0.09 0.11 0.52 -0.75 4.49 4.27 2rk8B1 SER 385 HB2 -0.12 0.14 0.17 -0.04 3.95 4.10 2rk8B1 SER 385 HB3 0.02 0.06 0.01 -0.04 3.93 3.98 2rk8B1 TRP 386 H 0.34 0.69 0.20 -0.55 7.97 8.65 2rk8B1 TRP 386 HA -0.00 0.18 0.38 -0.75 4.62 4.43 2rk8B1 TRP 386 HB2 0.00 -0.12 0.09 -0.04 3.23 3.16 2rk8B1 TRP 386 HB3 -0.00 0.05 -0.10 -0.04 3.23 3.14 2rk8B1 TRP 386 HD1 -0.08 0.20 -0.42 -0.04 7.22 6.88 2rk8B1 TRP 386 HE1 0.03 0.08 -0.22 -0.04 10.20 10.05 2rk8B1 TRP 386 HE3 -0.07 -0.06 0.04 -0.04 7.59 7.46 2rk8B1 TRP 386 HZ2 0.14 0.01 -0.06 -0.04 7.44 7.49 2rk8B1 TRP 386 HZ3 -0.19 0.05 -0.14 -0.04 7.13 6.81 2rk8B1 TRP 386 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 2rk8B1 LYS 387 H -0.39 -0.01 -0.66 -0.55 8.42 6.81 2rk8B1 LYS 387 HA -0.65 0.24 0.70 -0.75 4.32 3.85 2rk8B1 LYS 387 HB2 -0.40 -0.04 -0.05 -0.04 1.87 1.35 2rk8B1 LYS 387 HB3 -0.37 0.02 0.09 -0.04 1.79 1.49 2rk8B1 LYS 387 HG2 -1.22 0.05 -0.06 -0.04 1.46 0.20 2rk8B1 LYS 387 HG3 -2.12 -0.05 -0.19 -0.04 1.46 -0.94 2rk8B1 LYS 387 HD2 -0.21 0.02 -0.07 -0.04 1.69 1.39 2rk8B1 LYS 387 HD3 -0.25 -0.01 -0.03 -0.04 1.68 1.35 2rk8B1 LYS 387 HE2 -0.08 0.00 -0.06 -0.04 2.99 2.81 2rk8B1 LYS 387 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 2rk8B1 ASN 388 H -0.10 0.38 -0.39 -0.55 8.53 7.88 2rk8B1 ASN 388 HA -0.02 0.06 0.24 -0.75 4.76 4.29 2rk8B1 ASN 388 HB2 -0.04 0.03 -0.13 -0.04 2.88 2.70 2rk8B1 ASN 388 HB3 -0.05 0.08 0.10 -0.04 2.79 2.88 2rk8B1 ASN 388 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2rk8B1 ASN 388 HD22 -0.00 -0.00 0.05 -0.04 7.74 7.74 2rk8B1 LYS 389 H -0.02 0.08 -0.11 -0.55 8.42 7.81 2rk8B1 LYS 389 HA 0.01 0.17 0.83 -0.75 4.32 4.57 2rk8B1 LYS 389 HB2 0.01 -0.08 -0.10 -0.04 1.87 1.67 2rk8B1 LYS 389 HB3 0.03 0.02 0.05 -0.04 1.79 1.85 2rk8B1 LYS 389 HG2 -0.02 0.00 -0.03 -0.04 1.46 1.37 2rk8B1 LYS 389 HG3 -0.06 0.25 -0.53 -0.04 1.46 1.08 2rk8B1 LYS 389 HD2 -0.07 0.04 -0.04 -0.04 1.69 1.58 2rk8B1 LYS 389 HD3 -0.05 -0.07 -0.08 -0.04 1.68 1.44 2rk8B1 LYS 389 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2rk8B1 LYS 389 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2rk8B1 GLU 390 H 0.04 0.12 0.16 -0.55 8.60 8.37 2rk8B1 GLU 390 HA 0.10 0.18 0.64 -0.75 4.29 4.45 2rk8B1 GLU 390 HB2 0.03 -0.00 0.15 -0.04 2.09 2.23 2rk8B1 GLU 390 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 2rk8B1 GLU 390 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2rk8B1 GLU 390 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 2rk8B1 TRP 391 H 0.19 0.40 0.34 -0.55 7.97 8.35 2rk8B1 TRP 391 HA 0.01 0.10 0.88 -0.75 4.62 4.85 2rk8B1 TRP 391 HB2 0.03 0.02 -0.34 -0.04 3.23 2.89 2rk8B1 TRP 391 HB3 0.02 -0.05 -0.16 -0.04 3.23 3.00 2rk8B1 TRP 391 HD1 0.05 -0.00 -0.11 -0.04 7.22 7.12 2rk8B1 TRP 391 HE1 0.09 0.69 -0.14 -0.04 10.20 10.80 2rk8B1 TRP 391 HE3 0.00 -0.05 -0.44 -0.04 7.59 7.06 2rk8B1 TRP 391 HZ2 0.09 0.13 -0.13 -0.04 7.44 7.50 2rk8B1 TRP 391 HZ3 0.08 -0.04 -0.23 -0.04 7.13 6.91 2rk8B1 TRP 391 HH2 0.12 -0.01 -0.09 -0.04 7.19 7.17 2rk8B1 ARG 392 H -0.81 0.22 0.18 -0.55 8.46 7.50 2rk8B1 ARG 392 HA -0.25 0.24 0.92 -0.75 4.34 4.49 2rk8B1 ARG 392 HB2 -0.34 -0.05 0.11 -0.04 1.90 1.57 2rk8B1 ARG 392 HB3 -0.26 -0.01 0.10 -0.04 1.80 1.59 2rk8B1 ARG 392 HG2 -0.11 0.05 0.01 -0.04 1.67 1.57 2rk8B1 ARG 392 HG3 -0.12 -0.02 -0.36 -0.04 1.67 1.13 2rk8B1 ARG 392 HD2 -0.12 0.00 -0.01 -0.04 3.22 3.05 2rk8B1 ARG 392 HD3 -0.08 0.03 -0.05 -0.04 3.22 3.08 2rk8B1 PRO 393 HA -0.52 0.10 0.34 -0.51 4.44 3.84 2rk8B1 PRO 393 HB2 -0.06 0.04 -0.03 -0.04 2.28 2.18 2rk8B1 PRO 393 HB3 0.09 0.02 0.08 -0.04 2.02 2.17 2rk8B1 PRO 393 HG2 -0.01 0.06 0.06 -0.04 2.03 2.09 2rk8B1 PRO 393 HG3 0.12 0.03 0.04 -0.04 2.03 2.18 2rk8B1 PRO 393 HD2 -0.16 0.09 0.19 -0.04 3.68 3.76 2rk8B1 PRO 393 HD3 -0.11 0.17 0.23 -0.04 3.65 3.89 2rk8B1 GLN 394 H -0.34 -0.08 -0.57 -0.55 8.47 6.93 2rk8B1 GLN 394 HA -0.12 0.12 0.43 -0.75 4.36 4.04 2rk8B1 GLN 394 HB2 -0.10 0.02 -0.02 -0.04 2.15 2.01 2rk8B1 GLN 394 HB3 -0.11 -0.01 0.01 -0.04 2.02 1.87 2rk8B1 GLN 394 HG2 -0.13 0.01 -0.01 -0.04 2.40 2.23 2rk8B1 GLN 394 HG3 -0.25 -0.13 -0.00 -0.04 2.39 1.97 2rk8B1 GLN 394 HE21 -0.13 0.01 -0.03 -0.04 6.97 6.77 2rk8B1 GLN 394 HE22 -0.24 -0.08 0.03 -0.04 7.69 7.36 2rk8B1 ASP 395 H -0.43 0.07 -0.07 -0.55 8.40 7.42 2rk8B1 ASP 395 HA -0.10 0.03 0.38 -0.75 4.63 4.19 2rk8B1 ASP 395 HB2 -0.08 -0.04 0.03 -0.04 2.71 2.57 2rk8B1 ASP 395 HB3 -0.14 -0.02 0.09 -0.04 2.70 2.59 2rk8B1 GLU 396 H 0.00 0.03 0.15 -0.55 8.60 8.24 2rk8B1 GLU 396 HA 0.06 0.13 0.19 -0.75 4.29 3.92 2rk8B1 GLU 396 HB2 0.03 -0.01 0.14 -0.04 2.09 2.21 2rk8B1 GLU 396 HB3 0.06 -0.05 0.11 -0.04 1.99 2.06 2rk8B1 GLU 396 HG2 0.07 0.02 -0.09 -0.04 2.34 2.29 2rk8B1 GLU 396 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 2rk8B1 GLU 397 H 0.15 -0.04 -0.10 -0.55 8.60 8.06 2rk8B1 GLU 397 HA 0.18 0.10 0.41 -0.75 4.29 4.23 2rk8B1 GLU 397 HB2 0.16 -0.09 0.08 -0.04 2.09 2.19 2rk8B1 GLU 397 HB3 0.28 0.02 -0.04 -0.04 1.99 2.20 2rk8B1 GLU 397 HG2 0.23 0.09 -0.04 -0.04 2.34 2.58 2rk8B1 GLU 397 HG3 0.15 -0.00 0.04 -0.04 2.34 2.49 2rk8B1 PRO 398 HA 0.26 0.02 0.39 -0.51 4.44 4.60 2rk8B1 PRO 398 HB2 0.00 0.22 -0.01 -0.04 2.28 2.45 2rk8B1 PRO 398 HB3 0.06 -0.00 0.15 -0.04 2.02 2.19 2rk8B1 PRO 398 HG2 0.13 -0.01 0.04 -0.04 2.03 2.15 2rk8B1 PRO 398 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2rk8B1 PRO 398 HD2 0.16 0.02 0.22 -0.04 3.68 4.04 2rk8B1 PRO 398 HD3 0.13 0.21 0.23 -0.04 3.65 4.18 2rk8B1 CYS 399 H -0.43 0.07 0.11 -0.55 8.50 7.71 2rk8B1 CYS 399 HA -0.98 0.12 0.45 -0.75 4.58 3.42 2rk8B1 CYS 399 HB2 -1.03 -0.02 -0.09 -0.04 2.97 1.79 2rk8B1 CYS 399 HB3 -3.70 0.08 -0.06 -0.04 2.97 -0.75 2rk8B1 ALA 400 H -0.12 0.04 -0.02 -0.55 8.40 7.75 2rk8B1 ALA 400 HA 0.03 0.18 0.87 -0.75 4.34 4.66 2rk8B1 ALA 400 HB3 0.05 0.01 0.22 -0.04 1.41 1.64 2rk8B1 HIS 401 H -0.89 0.40 0.25 -0.55 8.41 7.63 2rk8B1 HIS 401 HA -0.82 0.11 0.53 -0.75 4.63 3.70 2rk8B1 HIS 401 HB2 -2.64 0.04 0.16 -0.04 3.26 0.79 2rk8B1 HIS 401 HB3 -0.82 -0.01 0.14 -0.04 3.20 2.47 2rk8B1 HIS 401 HD2 -0.74 0.02 0.02 -0.04 6.97 6.23 2rk8B1 HIS 401 HE1 -0.24 0.02 -0.05 -0.04 7.75 7.43 2rk8B1 PRO 402 HA -0.21 0.08 0.51 -0.51 4.44 4.32 2rk8B1 PRO 402 HB2 -0.29 0.01 0.05 -0.04 2.28 2.01 2rk8B1 PRO 402 HB3 -0.18 0.05 0.13 -0.04 2.02 1.98 2rk8B1 PRO 402 HG2 -0.31 0.05 0.11 -0.04 2.03 1.83 2rk8B1 PRO 402 HG3 -0.23 0.05 0.14 -0.04 2.03 1.95 2rk8B1 PRO 402 HD2 -1.56 0.07 0.22 -0.04 3.68 2.37 2rk8B1 PRO 402 HD3 -0.60 0.16 0.28 -0.04 3.65 3.45 2rk8B1 ASN 403 H 0.02 0.08 -0.23 -0.55 8.53 7.85 2rk8B1 ASN 403 HA -0.08 0.19 0.83 -0.75 4.76 4.94 2rk8B1 ASN 403 HB2 0.00 -0.04 0.04 -0.04 2.88 2.84 2rk8B1 ASN 403 HB3 -0.01 0.14 0.09 -0.04 2.79 2.97 2rk8B1 ASN 403 HD21 0.14 -0.19 0.10 -0.04 7.03 7.05 2rk8B1 ASN 403 HD22 -0.15 0.34 0.27 -0.04 7.74 8.16 2rk8B1 SER 404 H -0.13 0.42 -0.43 -0.55 8.46 7.78 2rk8B1 SER 404 HA -0.04 0.06 0.52 -0.75 4.49 4.28 2rk8B1 SER 404 HB2 -0.02 0.05 -0.06 -0.04 3.95 3.87 2rk8B1 SER 404 HB3 -0.16 0.03 0.21 -0.04 3.93 3.97 2rk8B1 ARG 405 H -0.05 0.48 0.38 -0.55 8.46 8.72 2rk8B1 ARG 405 HA -0.45 0.28 1.12 -0.75 4.34 4.53 2rk8B1 ARG 405 HB2 -0.35 -0.13 -0.00 -0.04 1.90 1.38 2rk8B1 ARG 405 HB3 -0.94 0.09 -0.10 -0.04 1.80 0.80 2rk8B1 ARG 405 HG2 -0.23 0.24 -0.39 -0.04 1.67 1.24 2rk8B1 ARG 405 HG3 -0.56 -0.17 -0.11 -0.04 1.67 0.79 2rk8B1 ARG 405 HD2 -1.57 -0.05 -0.32 -0.04 3.22 1.24 2rk8B1 ARG 405 HD3 -0.69 0.18 -0.58 -0.04 3.22 2.09 2rk8B1 PHE 406 H -0.84 0.55 0.26 -0.55 8.34 7.75 2rk8B1 PHE 406 HA -0.38 0.21 0.78 -0.75 4.62 4.47 2rk8B1 PHE 406 HB2 -0.51 0.06 -0.04 -0.04 3.15 2.61 2rk8B1 PHE 406 HB3 -0.25 0.00 0.01 -0.04 3.06 2.78 2rk8B1 PHE 406 HD2 -0.21 0.04 -0.25 -0.04 7.28 6.82 2rk8B1 PHE 406 HE2 -0.12 0.06 -0.19 -0.04 7.38 7.09 2rk8B1 PHE 406 HZ -0.12 -0.05 -0.14 -0.04 7.32 6.96 2rk8B1 CYS 407 H -0.13 0.65 0.22 -0.55 8.50 8.70 2rk8B1 CYS 407 HA 0.12 0.20 0.98 -0.75 4.58 5.13 2rk8B1 CYS 407 HB2 0.22 -0.07 -0.06 -0.04 2.97 3.02 2rk8B1 CYS 407 HB3 0.03 -0.03 0.24 -0.04 2.97 3.18 2rk8B1 THR 408 H 0.12 0.44 0.20 -0.55 8.28 8.49 2rk8B1 THR 408 HA 0.01 0.32 1.03 -0.75 4.39 5.00 2rk8B1 THR 408 HB 0.02 -0.09 -0.31 -0.04 4.32 3.90 2rk8B1 THR 408 HG23 0.27 0.01 -0.13 -0.04 1.22 1.32 2rk8B1 PRO 409 HA -0.14 0.19 0.65 -0.51 4.44 4.63 2rk8B1 PRO 409 HB2 -0.04 -0.07 0.10 -0.04 2.28 2.24 2rk8B1 PRO 409 HB3 -0.04 0.04 0.17 -0.04 2.02 2.15 2rk8B1 PRO 409 HG2 0.01 0.04 0.15 -0.04 2.03 2.19 2rk8B1 PRO 409 HG3 -0.03 0.02 0.17 -0.04 2.03 2.15 2rk8B1 PRO 409 HD2 0.00 0.19 0.24 -0.04 3.68 4.07 2rk8B1 PRO 409 HD3 0.01 0.31 0.38 -0.04 3.65 4.31 2rk8B1 ALA 410 H -0.37 0.64 0.49 -0.55 8.40 8.61 2rk8B1 ALA 410 HA -0.85 0.03 0.49 -0.75 4.34 3.26 2rk8B1 ALA 410 HB3 -1.16 0.02 -0.09 -0.04 1.41 0.14 2rk8B1 SER 411 H -0.14 0.14 -0.07 -0.55 8.46 7.85 2rk8B1 SER 411 HA -0.05 0.10 0.31 -0.75 4.49 4.09 2rk8B1 SER 411 HB2 0.15 0.02 0.07 -0.04 3.95 4.15 2rk8B1 SER 411 HB3 0.28 0.01 0.10 -0.04 3.93 4.28 2rk8B1 GLN 412 H -0.08 0.20 -0.72 -0.55 8.47 7.32 2rk8B1 GLN 412 HA 0.00 0.09 0.50 -0.75 4.36 4.20 2rk8B1 GLN 412 HB2 -0.01 0.20 0.03 -0.04 2.15 2.32 2rk8B1 GLN 412 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2rk8B1 GLN 412 HG2 0.02 -0.04 -0.02 -0.04 2.40 2.32 2rk8B1 GLN 412 HG3 0.00 -0.13 -0.07 -0.04 2.39 2.15 2rk8B1 GLN 412 HE21 0.02 0.43 0.09 -0.04 6.97 7.48 2rk8B1 GLN 412 HE22 0.00 0.14 0.12 -0.04 7.69 7.91 2rk8B1 CYS 413 H -0.06 0.45 -0.21 -0.55 8.50 8.14 2rk8B1 CYS 413 HA 0.00 0.10 0.56 -0.75 4.58 4.48 2rk8B1 CYS 413 HB2 0.24 0.02 0.11 -0.04 2.97 3.29 2rk8B1 CYS 413 HB3 -0.04 0.05 0.15 -0.04 2.97 3.09 2rk8B1 PRO 414 HA -0.00 0.13 0.31 -0.51 4.44 4.37 2rk8B1 PRO 414 HB2 -0.01 0.00 0.03 -0.04 2.28 2.26 2rk8B1 PRO 414 HB3 -0.01 0.04 0.10 -0.04 2.02 2.12 2rk8B1 PRO 414 HG2 -0.03 -0.03 0.05 -0.04 2.03 1.99 2rk8B1 PRO 414 HG3 -0.03 0.01 0.09 -0.04 2.03 2.07 2rk8B1 PRO 414 HD2 -0.04 0.02 0.23 -0.04 3.68 3.86 2rk8B1 PRO 414 HD3 -0.02 0.28 0.25 -0.04 3.65 4.12 2rk8B1 ILE 415 H -0.02 0.01 -0.38 -0.55 8.25 7.30 2rk8B1 ILE 415 HA 0.01 0.26 0.85 -0.75 4.18 4.55 2rk8B1 ILE 415 HB 0.00 0.13 0.28 -0.04 1.89 2.27 2rk8B1 ILE 415 HG12 -0.04 -0.08 -0.03 -0.04 1.49 1.30 2rk8B1 ILE 415 HG13 -0.03 -0.07 -0.16 -0.04 1.21 0.90 2rk8B1 ILE 415 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2rk8B1 ILE 415 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 2rk8B1 ILE 416 H -0.03 0.45 -0.31 -0.55 8.25 7.81 2rk8B1 ILE 416 HA -0.07 0.02 0.56 -0.75 4.18 3.94 2rk8B1 ILE 416 HB -0.19 0.03 0.15 -0.04 1.89 1.84 2rk8B1 ILE 416 HG12 -1.57 -0.07 -0.12 -0.04 1.49 -0.32 2rk8B1 ILE 416 HG13 -0.71 0.04 0.06 -0.04 1.21 0.55 2rk8B1 ILE 416 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 2rk8B1 ILE 416 HD13 -0.41 0.01 -0.02 -0.04 0.88 0.42 2rk8B1 ASP 417 H 0.08 0.71 0.27 -0.55 8.40 8.90 2rk8B1 ASP 417 HA 0.14 0.14 0.31 -0.75 4.63 4.46 2rk8B1 ASP 417 HB2 0.20 0.02 -0.37 -0.04 2.71 2.51 2rk8B1 ASP 417 HB3 0.31 -0.07 -0.05 -0.04 2.70 2.85 2rk8B1 PRO 418 HA 0.19 0.14 0.46 -0.51 4.44 4.72 2rk8B1 PRO 418 HB2 0.09 0.01 -0.04 -0.04 2.28 2.30 2rk8B1 PRO 418 HB3 0.09 0.06 0.10 -0.04 2.02 2.23 2rk8B1 PRO 418 HG2 0.13 -0.02 0.04 -0.04 2.03 2.14 2rk8B1 PRO 418 HG3 0.08 0.07 0.04 -0.04 2.03 2.18 2rk8B1 PRO 418 HD2 0.14 0.04 0.17 -0.04 3.68 3.99 2rk8B1 PRO 418 HD3 0.10 0.26 0.14 -0.04 3.65 4.11 2rk8B1 ALA 419 H 0.21 0.10 -0.35 -0.55 8.40 7.82 2rk8B1 ALA 419 HA 0.03 0.19 0.79 -0.75 4.34 4.59 2rk8B1 ALA 419 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 2rk8B1 TRP 420 H 0.38 0.54 -0.38 -0.55 7.97 7.97 2rk8B1 TRP 420 HA 0.01 0.01 0.33 -0.75 4.62 4.22 2rk8B1 TRP 420 HB2 0.04 0.07 0.27 -0.04 3.23 3.58 2rk8B1 TRP 420 HB3 0.07 0.04 0.22 -0.04 3.23 3.51 2rk8B1 TRP 420 HD1 0.03 0.34 -0.02 -0.04 7.22 7.52 2rk8B1 TRP 420 HE1 -0.00 -0.01 -0.07 -0.04 10.20 10.07 2rk8B1 TRP 420 HE3 -0.04 0.07 0.07 -0.04 7.59 7.65 2rk8B1 TRP 420 HZ2 -0.05 -0.06 -0.04 -0.04 7.44 7.25 2rk8B1 TRP 420 HZ3 -0.13 0.15 0.03 -0.04 7.13 7.13 2rk8B1 TRP 420 HH2 -0.12 0.02 0.04 -0.04 7.19 7.10 2rk8B1 GLU 421 H -0.44 0.07 -0.43 -0.55 8.60 7.25 2rk8B1 GLU 421 HA -0.57 0.26 0.89 -0.75 4.29 4.12 2rk8B1 GLU 421 HB2 -0.53 0.00 -0.02 -0.04 2.09 1.49 2rk8B1 GLU 421 HB3 -0.53 -0.04 0.13 -0.04 1.99 1.51 2rk8B1 GLU 421 HG2 -2.36 0.12 -0.18 -0.04 2.34 -0.11 2rk8B1 GLU 421 HG3 -2.14 -0.01 -0.13 -0.04 2.34 0.02 2rk8B1 SER 422 H -0.15 0.39 -0.25 -0.55 8.46 7.90 2rk8B1 SER 422 HA -0.11 0.08 0.48 -0.75 4.49 4.17 2rk8B1 SER 422 HB2 -0.08 0.16 0.13 -0.04 3.95 4.11 2rk8B1 SER 422 HB3 -0.07 -0.07 0.03 -0.04 3.93 3.77 2rk8B1 PRO 423 HA -0.10 0.12 0.27 -0.51 4.44 4.22 2rk8B1 PRO 423 HB2 -0.07 0.03 0.04 -0.04 2.28 2.24 2rk8B1 PRO 423 HB3 -0.08 0.09 0.03 -0.04 2.02 2.02 2rk8B1 PRO 423 HG2 -0.06 -0.01 0.07 -0.04 2.03 1.99 2rk8B1 PRO 423 HG3 -0.07 0.05 0.06 -0.04 2.03 2.04 2rk8B1 PRO 423 HD2 -0.07 0.02 0.21 -0.04 3.68 3.80 2rk8B1 PRO 423 HD3 -0.10 0.21 0.26 -0.04 3.65 3.97 2rk8B1 GLU 424 H -0.07 0.05 -0.26 -0.55 8.60 7.78 2rk8B1 GLU 424 HA -0.06 0.11 0.62 -0.75 4.29 4.20 2rk8B1 GLU 424 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.06 2rk8B1 GLU 424 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.89 2rk8B1 GLU 424 HG2 -0.06 0.40 -0.20 -0.04 2.34 2.44 2rk8B1 GLU 424 HG3 -0.04 -0.07 -0.04 -0.04 2.34 2.16 2rk8B1 GLY 425 H -0.08 0.21 -0.38 -0.55 8.43 7.64 2rk8B1 GLY 425 HA2 -0.09 0.13 0.26 -0.51 4.01 3.80 2rk8B1 GLY 425 HA3 -0.07 0.07 0.38 -0.51 4.01 3.88 2rk8B1 VAL 426 H -0.15 0.64 0.31 -0.55 8.24 8.49 2rk8B1 VAL 426 HA -0.30 0.18 0.80 -0.75 4.13 4.05 2rk8B1 VAL 426 HB -1.69 0.02 -0.02 -0.04 2.12 0.39 2rk8B1 VAL 426 HG13 -0.38 -0.01 -0.13 -0.04 0.97 0.42 2rk8B1 VAL 426 HG23 -0.28 0.04 -0.05 -0.04 0.95 0.61 2rk8B1 PRO 427 HA -0.04 0.25 0.49 -0.51 4.44 4.63 2rk8B1 PRO 427 HB2 0.04 0.04 -0.03 -0.04 2.28 2.29 2rk8B1 PRO 427 HB3 -0.00 -0.01 -0.02 -0.04 2.02 1.96 2rk8B1 PRO 427 HG2 0.13 -0.00 0.14 -0.04 2.03 2.25 2rk8B1 PRO 427 HG3 0.04 0.03 0.07 -0.04 2.03 2.12 2rk8B1 PRO 427 HD2 -0.18 0.04 0.17 -0.04 3.68 3.66 2rk8B1 PRO 427 HD3 -0.10 0.19 0.20 -0.04 3.65 3.90 2rk8B1 ILE 428 H -0.02 0.86 0.37 -0.55 8.25 8.91 2rk8B1 ILE 428 HA 0.11 0.12 0.55 -0.75 4.18 4.21 2rk8B1 ILE 428 HB -0.00 0.02 0.12 -0.04 1.89 1.99 2rk8B1 ILE 428 HG12 -0.01 0.18 -0.03 -0.04 1.49 1.59 2rk8B1 ILE 428 HG13 0.04 -0.06 -0.15 -0.04 1.21 0.99 2rk8B1 ILE 428 HG23 0.10 -0.04 -0.15 -0.04 0.93 0.81 2rk8B1 ILE 428 HD13 0.10 -0.03 -0.34 -0.04 0.88 0.57 2rk8B1 GLU 429 H 0.11 0.60 0.44 -0.55 8.60 9.21 2rk8B1 GLU 429 HA 0.08 0.22 0.95 -0.75 4.29 4.79 2rk8B1 GLU 429 HB2 0.03 -0.01 0.15 -0.04 2.09 2.22 2rk8B1 GLU 429 HB3 0.02 -0.03 0.14 -0.04 1.99 2.09 2rk8B1 GLU 429 HG2 0.03 0.04 -0.03 -0.04 2.34 2.34 2rk8B1 GLU 429 HG3 0.06 0.05 -0.18 -0.04 2.34 2.23 2rk8B1 GLY 430 H 0.13 0.21 0.24 -0.55 8.43 8.46 2rk8B1 GLY 430 HA2 0.20 0.30 0.73 -0.51 4.01 4.73 2rk8B1 GLY 430 HA3 0.25 -0.02 0.29 -0.51 4.01 4.02 2rk8B1 ILE 431 H 0.14 0.71 0.30 -0.55 8.25 8.85 2rk8B1 ILE 431 HA 0.02 0.23 0.99 -0.75 4.18 4.66 2rk8B1 ILE 431 HB 0.04 -0.01 0.03 -0.04 1.89 1.91 2rk8B1 ILE 431 HG12 0.18 0.00 -0.11 -0.04 1.49 1.52 2rk8B1 ILE 431 HG13 0.21 -0.04 -0.40 -0.04 1.21 0.93 2rk8B1 ILE 431 HG23 -0.36 -0.02 -0.21 -0.04 0.93 0.31 2rk8B1 ILE 431 HD13 0.56 0.01 -0.13 -0.04 0.88 1.27 2rk8B1 ILE 432 H -0.17 0.62 0.36 -0.55 8.25 8.51 2rk8B1 ILE 432 HA -0.05 0.23 1.07 -0.75 4.18 4.67 2rk8B1 ILE 432 HB -0.10 -0.07 0.05 -0.04 1.89 1.73 2rk8B1 ILE 432 HG12 0.14 -0.00 -0.23 -0.04 1.49 1.35 2rk8B1 ILE 432 HG13 0.09 -0.01 -0.37 -0.04 1.21 0.88 2rk8B1 ILE 432 HG23 0.09 -0.01 -0.26 -0.04 0.93 0.72 2rk8B1 ILE 432 HD13 0.08 -0.01 -0.22 -0.04 0.88 0.69 2rk8B1 PHE 433 H -0.05 0.71 0.42 -0.55 8.34 8.86 2rk8B1 PHE 433 HA -0.08 0.30 1.03 -0.75 4.62 5.11 2rk8B1 PHE 433 HB2 -0.05 0.00 0.13 -0.04 3.15 3.20 2rk8B1 PHE 433 HB3 -0.09 0.00 0.10 -0.04 3.06 3.04 2rk8B1 PHE 433 HD2 -0.17 0.07 0.01 -0.04 7.28 7.15 2rk8B1 PHE 433 HE2 -0.27 0.05 -0.04 -0.04 7.38 7.08 2rk8B1 PHE 433 HZ -0.70 0.01 -0.06 -0.04 7.32 6.53 2rk8B1 GLY 434 H 0.22 0.49 0.34 -0.55 8.43 8.94 2rk8B1 GLY 434 HA2 -0.72 0.10 0.51 -0.51 4.01 3.39 2rk8B1 GLY 434 HA3 -0.36 0.02 0.49 -0.51 4.01 3.65 2rk8B1 GLY 435 H -0.21 0.36 0.32 -0.55 8.43 8.35 2rk8B1 GLY 435 HA2 -0.15 0.09 0.56 -0.51 4.01 4.00 2rk8B1 GLY 435 HA3 -0.09 0.13 0.43 -0.51 4.01 3.97 2rk8B1 ARG 436 H -0.22 0.15 0.26 -0.55 8.46 8.10 2rk8B1 ARG 436 HA -0.18 0.07 0.82 -0.75 4.34 4.30 2rk8B1 ARG 436 HB2 -0.27 -0.09 0.35 -0.04 1.90 1.86 2rk8B1 ARG 436 HB3 -0.32 0.06 0.08 -0.04 1.80 1.58 2rk8B1 ARG 436 HG2 -2.20 0.00 0.01 -0.04 1.67 -0.56 2rk8B1 ARG 436 HG3 -0.67 -0.05 0.08 -0.04 1.67 0.99 2rk8B1 ARG 436 HD2 -0.29 0.21 0.12 -0.04 3.22 3.21 2rk8B1 ARG 436 HD3 -0.40 -0.02 0.04 -0.04 3.22 2.80 2rk8B1 ARG 437 H 0.08 0.19 0.07 -0.55 8.46 8.24 2rk8B1 ARG 437 HA -0.02 0.17 0.85 -0.75 4.34 4.58 2rk8B1 ARG 437 HB2 0.01 0.03 0.11 -0.04 1.90 2.02 2rk8B1 ARG 437 HB3 -0.02 0.09 0.07 -0.04 1.80 1.90 2rk8B1 ARG 437 HG2 0.01 -0.03 -0.35 -0.04 1.67 1.26 2rk8B1 ARG 437 HG3 0.04 0.01 -0.07 -0.04 1.67 1.61 2rk8B1 ARG 437 HD2 -0.06 0.15 -0.12 -0.04 3.22 3.15 2rk8B1 ARG 437 HD3 -0.06 0.08 -0.29 -0.04 3.22 2.90 2rk8B1 PRO 438 HA 0.01 0.33 0.52 -0.51 4.44 4.79 2rk8B1 PRO 438 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.17 2rk8B1 PRO 438 HB3 -0.05 0.06 0.08 -0.04 2.02 2.08 2rk8B1 PRO 438 HG2 -0.03 0.00 0.02 -0.04 2.03 1.98 2rk8B1 PRO 438 HG3 -0.04 0.04 0.01 -0.04 2.03 2.00 2rk8B1 PRO 438 HD2 -0.03 0.11 0.16 -0.04 3.68 3.88 2rk8B1 PRO 438 HD3 -0.02 0.11 -0.07 -0.04 3.65 3.63 2rk8B1 ALA 439 H -0.08 0.13 -0.31 -0.55 8.40 7.60 2rk8B1 ALA 439 HA -0.18 0.23 0.88 -0.75 4.34 4.51 2rk8B1 ALA 439 HB3 -0.11 0.00 -0.07 -0.04 1.41 1.19 2rk8B1 GLY 440 H -0.41 0.21 0.04 -0.55 8.43 7.73 2rk8B1 GLY 440 HA2 -0.82 -0.06 0.33 -0.51 4.01 2.95 2rk8B1 GLY 440 HA3 -3.01 0.02 0.07 -0.51 4.01 0.58 2rk8B1 VAL 441 H -0.32 0.36 -0.23 -0.55 8.24 7.50 2rk8B1 VAL 441 HA 0.31 0.10 0.63 -0.75 4.13 4.41 2rk8B1 VAL 441 HB 0.04 -0.03 0.06 -0.04 2.12 2.14 2rk8B1 VAL 441 HG13 0.33 0.05 -0.20 -0.04 0.97 1.11 2rk8B1 VAL 441 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.90 2rk8B1 PRO 442 HA -0.16 0.37 0.44 -0.51 4.44 4.58 2rk8B1 PRO 442 HB2 0.10 -0.03 -0.11 -0.04 2.28 2.20 2rk8B1 PRO 442 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.11 2rk8B1 PRO 442 HG2 0.09 -0.02 -0.05 -0.04 2.03 2.01 2rk8B1 PRO 442 HG3 0.11 0.17 -0.11 -0.04 2.03 2.16 2rk8B1 PRO 442 HD2 0.34 0.04 0.03 -0.04 3.68 4.05 2rk8B1 PRO 442 HD3 0.41 0.16 0.27 -0.04 3.65 4.45 2rk8B1 LEU 443 H -0.76 0.24 0.13 -0.55 8.37 7.44 2rk8B1 LEU 443 HA -0.35 0.23 0.47 -0.75 4.35 3.95 2rk8B1 LEU 443 HB2 -0.73 0.01 0.12 -0.04 1.64 1.00 2rk8B1 LEU 443 HB3 -1.31 -0.04 0.08 -0.04 1.64 0.34 2rk8B1 LEU 443 HG -0.52 -0.00 -0.21 -0.04 1.64 0.86 2rk8B1 LEU 443 HD13 -0.91 -0.01 0.02 -0.04 0.93 -0.01 2rk8B1 LEU 443 HD23 -1.19 -0.02 -0.06 -0.04 0.89 -0.42 2rk8B1 VAL 444 H -0.11 0.16 -0.16 -0.55 8.24 7.59 2rk8B1 VAL 444 HA -0.04 0.33 0.71 -0.75 4.13 4.36 2rk8B1 VAL 444 HB -0.08 0.03 -0.10 -0.04 2.12 1.93 2rk8B1 VAL 444 HG13 -0.14 -0.04 -0.08 -0.04 0.97 0.67 2rk8B1 VAL 444 HG23 0.17 0.01 -0.08 -0.04 0.95 1.01 2rk8B1 TYR 445 H -0.00 0.62 0.32 -0.55 8.29 8.68 2rk8B1 TYR 445 HA 0.21 0.22 0.37 -0.75 4.56 4.61 2rk8B1 TYR 445 HB2 0.15 0.05 -0.11 -0.04 3.06 3.11 2rk8B1 TYR 445 HB3 0.11 0.03 -0.06 -0.04 2.98 3.01 2rk8B1 TYR 445 HD2 0.13 0.02 -0.38 -0.04 7.15 6.89 2rk8B1 TYR 445 HE2 0.04 -0.02 -0.14 -0.04 6.85 6.68 2rk8B1 GLU 446 H 0.58 0.68 0.27 -0.55 8.60 9.58 2rk8B1 GLU 446 HA 0.20 0.17 1.10 -0.75 4.29 5.01 2rk8B1 GLU 446 HB2 0.60 -0.02 -0.08 -0.04 2.09 2.55 2rk8B1 GLU 446 HB3 0.59 -0.07 0.08 -0.04 1.99 2.55 2rk8B1 GLU 446 HG2 0.14 0.22 -0.21 -0.04 2.34 2.46 2rk8B1 GLU 446 HG3 -0.41 0.02 -0.00 -0.04 2.34 1.90 2rk8B1 ALA 447 H 0.06 0.62 0.28 -0.55 8.40 8.82 2rk8B1 ALA 447 HA 0.37 0.06 0.46 -0.75 4.34 4.47 2rk8B1 ALA 447 HB3 0.06 -0.03 0.05 -0.04 1.41 1.45 2rk8B1 LEU 448 H 0.83 0.09 0.15 -0.55 8.37 8.90 2rk8B1 LEU 448 HA 0.29 0.18 0.46 -0.75 4.35 4.52 2rk8B1 LEU 448 HB2 -0.06 -0.10 0.03 -0.04 1.64 1.47 2rk8B1 LEU 448 HB3 0.00 0.03 0.08 -0.04 1.64 1.71 2rk8B1 LEU 448 HG -0.17 0.00 0.03 -0.04 1.64 1.47 2rk8B1 LEU 448 HD13 -0.40 0.01 -0.06 -0.04 0.93 0.44 2rk8B1 LEU 448 HD23 -0.33 0.02 -0.04 -0.04 0.89 0.51 2rk8B1 SER 449 H 0.26 0.15 -0.10 -0.55 8.46 8.22 2rk8B1 SER 449 HA 0.19 0.27 0.45 -0.75 4.49 4.65 2rk8B1 SER 449 HB2 0.17 0.04 0.17 -0.04 3.95 4.28 2rk8B1 SER 449 HB3 0.13 0.25 -0.21 -0.04 3.93 4.06 2rk8B1 TRP 450 H 0.36 0.28 0.13 -0.55 7.97 8.19 2rk8B1 TRP 450 HA 0.14 0.20 0.51 -0.75 4.62 4.72 2rk8B1 TRP 450 HB2 0.08 0.16 0.12 -0.04 3.23 3.54 2rk8B1 TRP 450 HB3 0.06 -0.06 0.15 -0.04 3.23 3.34 2rk8B1 TRP 450 HD1 0.06 -0.05 -0.07 -0.04 7.22 7.11 2rk8B1 TRP 450 HE1 0.16 0.40 -0.00 -0.04 10.20 10.72 2rk8B1 TRP 450 HE3 0.16 0.06 -0.04 -0.04 7.59 7.73 2rk8B1 TRP 450 HZ2 0.19 0.09 -0.02 -0.04 7.44 7.67 2rk8B1 TRP 450 HZ3 0.25 0.14 -0.08 -0.04 7.13 7.40 2rk8B1 TRP 450 HH2 0.28 0.02 -0.07 -0.04 7.19 7.37 2rk8B1 GLN 451 H 0.28 0.14 -0.05 -0.55 8.47 8.29 2rk8B1 GLN 451 HA 0.09 0.00 0.31 -0.75 4.36 4.01 2rk8B1 GLN 451 HB2 0.15 0.00 0.03 -0.04 2.15 2.29 2rk8B1 GLN 451 HB3 0.13 0.00 -0.04 -0.04 2.02 2.08 2rk8B1 GLN 451 HG2 0.16 0.00 0.01 -0.04 2.40 2.53 2rk8B1 GLN 451 HG3 0.22 0.05 0.02 -0.04 2.39 2.65 2rk8B1 GLN 451 HE21 0.15 0.09 0.05 -0.04 6.97 7.21 2rk8B1 GLN 451 HE22 0.18 0.08 0.02 -0.04 7.69 7.93 2rk8B1 HIS 452 H 0.21 0.08 -0.34 -0.55 8.41 7.82 2rk8B1 HIS 452 HA 0.08 0.10 0.52 -0.75 4.63 4.57 2rk8B1 HIS 452 HB2 0.03 0.05 0.04 -0.04 3.26 3.35 2rk8B1 HIS 452 HB3 0.08 -0.11 0.09 -0.04 3.20 3.22 2rk8B1 HIS 452 HD2 -0.04 -0.02 0.03 -0.04 6.97 6.89 2rk8B1 HIS 452 HE1 0.07 0.42 -0.01 -0.04 7.75 8.19 2rk8B1 GLY 453 H 0.04 0.51 -0.19 -0.55 8.43 8.25 2rk8B1 GLY 453 HA2 -0.10 0.01 0.43 -0.51 4.01 3.85 2rk8B1 GLY 453 HA3 -0.10 0.15 0.32 -0.51 4.01 3.87 2rk8B1 VAL 454 H -0.23 0.48 -0.16 -0.55 8.24 7.78 2rk8B1 VAL 454 HA -0.19 0.08 0.47 -0.75 4.13 3.74 2rk8B1 VAL 454 HB -0.02 0.03 0.08 -0.04 2.12 2.18 2rk8B1 VAL 454 HG13 0.11 0.00 -0.06 -0.04 0.97 0.98 2rk8B1 VAL 454 HG23 -0.35 0.08 -0.11 -0.04 0.95 0.54 2rk8B1 PHE 455 H 0.11 0.40 -0.18 -0.55 8.34 8.12 2rk8B1 PHE 455 HA -0.02 -0.01 0.43 -0.75 4.62 4.27 2rk8B1 PHE 455 HB2 0.03 -0.06 0.12 -0.04 3.15 3.20 2rk8B1 PHE 455 HB3 0.01 0.12 0.18 -0.04 3.06 3.33 2rk8B1 PHE 455 HD2 0.01 0.04 -0.11 -0.04 7.28 7.18 2rk8B1 PHE 455 HE2 0.09 0.00 -0.10 -0.04 7.38 7.33 2rk8B1 PHE 455 HZ 0.09 -0.01 -0.07 -0.04 7.32 7.29 2rk8B1 VAL 456 H -0.12 0.53 -0.19 -0.55 8.24 7.91 2rk8B1 VAL 456 HA -0.28 0.02 0.36 -0.75 4.13 3.48 2rk8B1 VAL 456 HB -0.13 0.13 0.11 -0.04 2.12 2.18 2rk8B1 VAL 456 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2rk8B1 VAL 456 HG23 -0.18 0.05 -0.03 -0.04 0.95 0.75 2rk8B1 GLY 457 H -0.75 0.52 -0.17 -0.55 8.43 7.49 2rk8B1 GLY 457 HA2 -2.11 -0.00 0.50 -0.51 4.01 1.89 2rk8B1 GLY 457 HA3 -2.69 0.09 0.33 -0.51 4.01 1.23 2rk8B1 ALA 458 H -0.36 0.61 -0.10 -0.55 8.40 8.00 2rk8B1 ALA 458 HA 0.41 -0.05 0.36 -0.75 4.34 4.30 2rk8B1 ALA 458 HB3 0.12 0.01 0.08 -0.04 1.41 1.58 2rk8B1 ALA 459 H -0.44 0.37 -0.50 -0.55 8.40 7.28 2rk8B1 ALA 459 HA -0.14 0.04 0.49 -0.75 4.34 3.98 2rk8B1 ALA 459 HB3 -0.56 -0.02 0.03 -0.04 1.41 0.81 2rk8B1 MET 460 H -0.26 0.31 -0.35 -0.55 8.47 7.62 2rk8B1 MET 460 HA -0.06 -0.01 0.29 -0.75 4.52 3.98 2rk8B1 MET 460 HB2 -0.16 -0.06 0.07 -0.04 2.15 1.96 2rk8B1 MET 460 HB3 -0.06 0.01 -0.09 -0.04 2.03 1.84 2rk8B1 MET 460 HG2 0.05 -0.04 0.01 -0.04 2.63 2.61 2rk8B1 MET 460 HG3 -0.34 0.21 0.19 -0.04 2.56 2.58 2rk8B1 MET 460 HE3 0.08 0.07 -0.01 -0.04 2.10 2.20 2rk8B1 ARG 461 H -0.06 0.21 0.19 -0.55 8.46 8.25 2rk8B1 ARG 461 HA -0.23 0.14 0.83 -0.75 4.34 4.32 2rk8B1 ARG 461 HB2 -0.21 -0.05 -0.01 -0.04 1.90 1.59 2rk8B1 ARG 461 HB3 -0.31 -0.03 -0.10 -0.04 1.80 1.32 2rk8B1 ARG 461 HG2 -1.04 -0.07 -0.12 -0.04 1.67 0.39 2rk8B1 ARG 461 HG3 -0.38 0.29 -0.43 -0.04 1.67 1.11 2rk8B1 ARG 461 HD2 -0.40 -0.01 -0.11 -0.04 3.22 2.67 2rk8B1 ARG 461 HD3 -0.31 -0.04 -0.09 -0.04 3.22 2.74 2rk8B1 SER 462 H -0.16 0.69 0.26 -0.55 8.46 8.71 2rk8B1 SER 462 HA -0.11 0.18 0.80 -0.75 4.49 4.61 2rk8B1 SER 462 HB2 -0.08 0.05 -0.21 -0.04 3.95 3.67 2rk8B1 SER 462 HB3 -0.09 0.03 -0.01 -0.04 3.93 3.81 2rk8B1 GLU 463 H -0.12 0.48 0.39 -0.55 8.60 8.80 2rk8B1 GLU 463 HA -0.08 0.18 0.75 -0.75 4.29 4.38 2rk8B1 GLU 463 HB2 -0.08 0.11 0.16 -0.04 2.09 2.24 2rk8B1 GLU 463 HB3 -0.11 -0.04 0.14 -0.04 1.99 1.94 2rk8B1 GLU 463 HG2 -0.06 -0.09 0.00 -0.04 2.34 2.16 2rk8B1 GLU 463 HG3 -0.06 -0.01 -0.04 -0.04 2.34 2.19 2rk8B1 ALA 464 H -0.06 0.48 0.36 -0.55 8.40 8.63 2rk8B1 ALA 464 HA -0.06 0.19 0.53 -0.75 4.34 4.25 2rk8B1 ALA 464 HB3 -0.04 -0.00 0.12 -0.04 1.41 1.44 2rk8B1 LYS 473 HA -0.03 -0.08 1.12 -0.75 4.32 4.58 2rk8B1 LYS 473 HB2 -0.03 -0.00 0.01 -0.04 1.87 1.80 2rk8B1 LYS 473 HB3 -0.04 -0.07 0.05 -0.04 1.79 1.70 2rk8B1 LYS 473 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 2rk8B1 LYS 473 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.37 2rk8B1 LYS 473 HD2 -0.03 -0.05 -0.29 -0.04 1.69 1.29 2rk8B1 LYS 473 HD3 -0.02 0.00 -0.67 -0.04 1.68 0.95 2rk8B1 LYS 473 HE2 -0.01 0.02 -0.12 -0.04 2.99 2.85 2rk8B1 LYS 473 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 2rk8B1 VAL 474 H -0.04 0.07 0.15 -0.55 8.24 7.88 2rk8B1 VAL 474 HA -0.04 0.22 0.92 -0.75 4.13 4.48 2rk8B1 VAL 474 HB -0.04 -0.07 0.00 -0.04 2.12 1.97 2rk8B1 VAL 474 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 2rk8B1 VAL 474 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 2rk8B1 ILE 475 H -0.07 0.23 0.08 -0.55 8.25 7.94 2rk8B1 ILE 475 HA -0.10 0.16 0.71 -0.75 4.18 4.19 2rk8B1 ILE 475 HB -0.12 -0.01 0.14 -0.04 1.89 1.86 2rk8B1 ILE 475 HG12 -0.07 -0.04 -0.10 -0.04 1.49 1.24 2rk8B1 ILE 475 HG13 -0.07 0.02 -0.03 -0.04 1.21 1.09 2rk8B1 ILE 475 HG23 -0.17 0.01 -0.19 -0.04 0.93 0.54 2rk8B1 ILE 475 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.72 2rk8B1 MET 476 H -0.11 0.54 0.22 -0.55 8.47 8.58 2rk8B1 MET 476 HA -0.09 0.00 0.85 -0.75 4.52 4.53 2rk8B1 MET 476 HB2 -0.04 0.06 0.10 -0.04 2.15 2.23 2rk8B1 MET 476 HB3 -0.05 0.00 0.01 -0.04 2.03 1.95 2rk8B1 MET 476 HG2 -0.08 0.18 0.12 -0.04 2.63 2.81 2rk8B1 MET 476 HG3 -0.07 -0.00 -0.14 -0.04 2.56 2.30 2rk8B1 MET 476 HE3 -0.05 -0.00 -0.06 -0.04 2.10 1.95 2rk8B1 HIS 477 H -0.01 0.13 0.19 -0.55 8.41 8.17 2rk8B1 HIS 477 HA -0.28 0.22 0.84 -0.75 4.63 4.66 2rk8B1 HIS 477 HB2 -0.45 -0.07 0.18 -0.04 3.26 2.87 2rk8B1 HIS 477 HB3 -0.85 0.08 0.03 -0.04 3.20 2.42 2rk8B1 HIS 477 HD2 -0.21 -0.05 0.05 -0.04 6.97 6.72 2rk8B1 HIS 477 HE1 -0.22 -0.03 -0.12 -0.04 7.75 7.34 2rk8B1 ASP 478 H -0.12 0.61 0.01 -0.55 8.40 8.36 2rk8B1 ASP 478 HA -0.05 0.11 0.56 -0.75 4.63 4.50 2rk8B1 ASP 478 HB2 -0.05 0.06 -0.23 -0.04 2.71 2.45 2rk8B1 ASP 478 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.65 2rk8B1 PRO 479 HA -0.05 0.21 0.45 -0.51 4.44 4.54 2rk8B1 PRO 479 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 2rk8B1 PRO 479 HB3 0.14 0.33 0.21 -0.04 2.02 2.65 2rk8B1 PRO 479 HG2 -0.27 -0.02 0.06 -0.04 2.03 1.75 2rk8B1 PRO 479 HG3 -0.23 0.04 0.05 -0.04 2.03 1.85 2rk8B1 PRO 479 HD2 -0.03 0.08 0.00 -0.04 3.68 3.69 2rk8B1 PRO 479 HD3 -0.04 0.14 -0.02 -0.04 3.65 3.69 2rk8B1 PHE 480 H -0.29 0.50 0.29 -0.55 8.34 8.29 2rk8B1 PHE 480 HA -0.10 0.04 0.35 -0.75 4.62 4.16 2rk8B1 PHE 480 HB2 0.11 0.13 -0.20 -0.04 3.15 3.15 2rk8B1 PHE 480 HB3 0.22 -0.01 0.14 -0.04 3.06 3.38 2rk8B1 PHE 480 HD2 0.02 -0.02 -0.24 -0.04 7.28 7.01 2rk8B1 PHE 480 HE2 -1.20 0.01 -0.06 -0.04 7.38 6.09 2rk8B1 PHE 480 HZ -0.64 -0.03 0.07 -0.04 7.32 6.68 2rk8B1 ALA 481 H 0.06 0.50 -0.36 -0.55 8.40 8.04 2rk8B1 ALA 481 HA 0.12 -0.02 0.14 -0.75 4.34 3.82 2rk8B1 ALA 481 HB3 0.24 0.06 -0.19 -0.04 1.41 1.48 2rk8B1 MET 482 H -0.05 0.56 -0.36 -0.55 8.47 8.08 2rk8B1 MET 482 HA -0.02 0.16 0.66 -0.75 4.52 4.57 2rk8B1 MET 482 HB2 -0.67 0.15 -0.01 -0.04 2.15 1.59 2rk8B1 MET 482 HB3 -1.50 -0.07 0.03 -0.04 2.03 0.45 2rk8B1 MET 482 HG2 0.18 0.18 -0.22 -0.04 2.63 2.74 2rk8B1 MET 482 HG3 0.12 0.00 -0.02 -0.04 2.56 2.63 2rk8B1 MET 482 HE3 0.02 0.02 -0.10 -0.04 2.10 2.00 2rk8B1 ARG 483 H -0.19 0.05 -0.20 -0.55 8.46 7.57 2rk8B1 ARG 483 HA -0.09 0.05 0.30 -0.75 4.34 3.84 2rk8B1 ARG 483 HB2 -0.08 -0.09 0.12 -0.04 1.90 1.82 2rk8B1 ARG 483 HB3 -0.14 0.00 0.09 -0.04 1.80 1.71 2rk8B1 ARG 483 HG2 -0.05 0.13 0.07 -0.04 1.67 1.78 2rk8B1 ARG 483 HG3 0.01 -0.10 0.05 -0.04 1.67 1.59 2rk8B1 ARG 483 HD2 0.01 -0.06 0.08 -0.04 3.22 3.21 2rk8B1 ARG 483 HD3 -0.01 0.27 0.13 -0.04 3.22 3.57 2rk8B1 PRO 484 HA -0.30 0.15 0.51 -0.51 4.44 4.28 2rk8B1 PRO 484 HB2 -1.61 0.01 -0.09 -0.04 2.28 0.55 2rk8B1 PRO 484 HB3 -0.47 -0.03 0.05 -0.04 2.02 1.54 2rk8B1 PRO 484 HG2 -0.73 0.00 -0.03 -0.04 2.03 1.23 2rk8B1 PRO 484 HG3 -0.35 0.02 -0.01 -0.04 2.03 1.65 2rk8B1 PRO 484 HD2 -0.69 0.16 -0.27 -0.04 3.68 2.84 2rk8B1 PRO 484 HD3 -0.29 -0.02 -0.02 -0.04 3.65 3.28 2rk8B1 PHE 485 H -0.43 0.65 -0.46 -0.55 8.34 7.55 2rk8B1 PHE 485 HA -0.11 0.18 0.75 -0.75 4.62 4.69 2rk8B1 PHE 485 HB2 -0.29 0.04 -0.02 -0.04 3.15 2.83 2rk8B1 PHE 485 HB3 -0.12 -0.05 0.00 -0.04 3.06 2.85 2rk8B1 PHE 485 HD2 -0.23 0.13 -0.08 -0.04 7.28 7.06 2rk8B1 PHE 485 HE2 -0.28 -0.03 -0.04 -0.04 7.38 6.98 2rk8B1 PHE 485 HZ -0.10 -0.08 -0.04 -0.04 7.32 7.07 2rk8B1 PHE 486 H -0.22 0.23 0.02 -0.55 8.34 7.82 2rk8B1 PHE 486 HA -0.08 -0.02 0.49 -0.75 4.62 4.26 2rk8B1 PHE 486 HB2 -0.14 0.20 0.23 -0.04 3.15 3.40 2rk8B1 PHE 486 HB3 -0.21 0.12 0.13 -0.04 3.06 3.06 2rk8B1 PHE 486 HD2 -0.41 0.09 0.09 -0.04 7.28 7.01 2rk8B1 PHE 486 HE2 -1.39 -0.05 -0.06 -0.04 7.38 5.84 2rk8B1 PHE 486 HZ -0.65 0.02 -0.11 -0.04 7.32 6.54 2rk8B1 GLY 487 H 0.22 0.12 0.25 -0.55 8.43 8.48 2rk8B1 GLY 487 HA2 0.09 0.05 0.66 -0.51 4.01 4.30 2rk8B1 GLY 487 HA3 0.20 0.27 0.50 -0.51 4.01 4.46 2rk8B1 TYR 488 H 0.05 0.17 -0.16 -0.55 8.29 7.79 2rk8B1 TYR 488 HA 0.04 0.12 0.63 -0.75 4.56 4.59 2rk8B1 TYR 488 HB2 0.01 0.03 0.19 -0.04 3.06 3.24 2rk8B1 TYR 488 HB3 0.02 0.08 -0.15 -0.04 2.98 2.88 2rk8B1 TYR 488 HD2 0.04 -0.09 -0.22 -0.04 7.15 6.84 2rk8B1 TYR 488 HE2 0.09 -0.01 -0.33 -0.04 6.85 6.56 2rk8B1 ASN 489 H 0.15 0.41 -0.08 -0.55 8.53 8.47 2rk8B1 ASN 489 HA -0.08 0.02 0.13 -0.75 4.76 4.07 2rk8B1 ASN 489 HB2 0.02 0.23 -0.11 -0.04 2.88 2.98 2rk8B1 ASN 489 HB3 0.08 -0.08 0.07 -0.04 2.79 2.82 2rk8B1 ASN 489 HD21 -0.05 -0.14 -0.01 -0.04 7.03 6.79 2rk8B1 ASN 489 HD22 -0.04 0.80 -0.03 -0.04 7.74 8.43 2rk8B1 PHE 490 H -0.17 0.20 0.23 -0.55 8.34 8.06 2rk8B1 PHE 490 HA -0.80 0.11 0.47 -0.75 4.62 3.66 2rk8B1 PHE 490 HB2 -1.11 0.16 0.19 -0.04 3.15 2.35 2rk8B1 PHE 490 HB3 -0.42 -0.03 0.16 -0.04 3.06 2.73 2rk8B1 PHE 490 HD2 -0.77 0.01 -0.01 -0.04 7.28 6.46 2rk8B1 PHE 490 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 2rk8B1 PHE 490 HZ 0.16 -0.01 0.02 -0.04 7.32 7.45 2rk8B1 GLY 491 H -0.17 0.11 -0.07 -0.55 8.43 7.75 2rk8B1 GLY 491 HA2 -0.34 0.04 0.51 -0.51 4.01 3.72 2rk8B1 GLY 491 HA3 -0.15 0.11 0.25 -0.51 4.01 3.71 2rk8B1 LYS 492 H -0.03 0.12 -0.28 -0.55 8.42 7.68 2rk8B1 LYS 492 HA 0.06 0.03 0.49 -0.75 4.32 4.14 2rk8B1 LYS 492 HB2 0.26 0.19 0.04 -0.04 1.87 2.32 2rk8B1 LYS 492 HB3 0.18 0.03 0.00 -0.04 1.79 1.97 2rk8B1 LYS 492 HG2 0.03 -0.09 0.00 -0.04 1.46 1.36 2rk8B1 LYS 492 HG3 0.07 0.03 0.01 -0.04 1.46 1.53 2rk8B1 LYS 492 HD2 0.03 0.04 -0.00 -0.04 1.69 1.72 2rk8B1 LYS 492 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 2rk8B1 LYS 492 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2rk8B1 LYS 492 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 2rk8B1 TYR 493 H -0.01 0.42 -0.16 -0.55 8.29 7.99 2rk8B1 TYR 493 HA 0.29 0.08 0.54 -0.75 4.56 4.72 2rk8B1 TYR 493 HB2 -0.61 0.05 0.03 -0.04 3.06 2.49 2rk8B1 TYR 493 HB3 -0.32 0.08 0.22 -0.04 2.98 2.92 2rk8B1 TYR 493 HD2 -0.01 0.03 -0.09 -0.04 7.15 7.04 2rk8B1 TYR 493 HE2 -0.66 0.02 -0.04 -0.04 6.85 6.13 2rk8B1 LEU 494 H -0.14 0.59 -0.10 -0.55 8.37 8.17 2rk8B1 LEU 494 HA -0.05 0.02 0.47 -0.75 4.35 4.04 2rk8B1 LEU 494 HB2 -0.23 0.22 0.26 -0.04 1.64 1.84 2rk8B1 LEU 494 HB3 -0.08 -0.14 0.03 -0.04 1.64 1.40 2rk8B1 LEU 494 HG -0.94 0.14 0.07 -0.04 1.64 0.87 2rk8B1 LEU 494 HD13 -0.59 -0.03 -0.00 -0.04 0.93 0.26 2rk8B1 LEU 494 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 2rk8B1 ALA 495 H 0.03 0.52 -0.06 -0.55 8.40 8.35 2rk8B1 ALA 495 HA 0.11 -0.09 0.48 -0.75 4.34 4.08 2rk8B1 ALA 495 HB3 0.08 0.04 0.10 -0.04 1.41 1.59 2rk8B1 HIS 496 H 0.22 0.48 -0.33 -0.55 8.41 8.23 2rk8B1 HIS 496 HA 0.05 0.03 0.47 -0.75 4.63 4.43 2rk8B1 HIS 496 HB2 0.09 0.07 0.16 -0.04 3.26 3.54 2rk8B1 HIS 496 HB3 0.05 0.11 0.20 -0.04 3.20 3.52 2rk8B1 HIS 496 HD2 -0.13 -0.07 -0.05 -0.04 6.97 6.68 2rk8B1 HIS 496 HE1 -0.07 -0.01 -0.01 -0.04 7.75 7.61 2rk8B1 TRP 497 H 0.27 0.57 -0.02 -0.55 7.97 8.24 2rk8B1 TRP 497 HA 0.08 0.06 0.43 -0.75 4.62 4.45 2rk8B1 TRP 497 HB2 -0.12 0.08 0.21 -0.04 3.23 3.35 2rk8B1 TRP 497 HB3 0.05 -0.10 -0.03 -0.04 3.23 3.11 2rk8B1 TRP 497 HD1 -1.03 0.18 -0.00 -0.04 7.22 6.33 2rk8B1 TRP 497 HE1 -0.36 0.01 -0.05 -0.04 10.20 9.76 2rk8B1 TRP 497 HE3 -0.03 -0.04 -0.07 -0.04 7.59 7.40 2rk8B1 TRP 497 HZ2 0.37 -0.01 -0.10 -0.04 7.44 7.66 2rk8B1 TRP 497 HZ3 0.12 0.00 -0.10 -0.04 7.13 7.11 2rk8B1 TRP 497 HH2 0.30 -0.01 -0.11 -0.04 7.19 7.33 2rk8B1 LEU 498 H 0.28 0.62 -0.15 -0.55 8.37 8.58 2rk8B1 LEU 498 HA 0.49 -0.05 0.34 -0.75 4.35 4.37 2rk8B1 LEU 498 HB2 0.19 0.15 0.15 -0.04 1.64 2.08 2rk8B1 LEU 498 HB3 0.22 -0.10 0.01 -0.04 1.64 1.73 2rk8B1 LEU 498 HG 0.18 0.15 0.02 -0.04 1.64 1.96 2rk8B1 LEU 498 HD13 0.12 -0.04 -0.09 -0.04 0.93 0.88 2rk8B1 LEU 498 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.96 2rk8B1 SER 499 H 0.15 0.55 -0.24 -0.55 8.46 8.38 2rk8B1 SER 499 HA 0.18 -0.07 0.37 -0.75 4.49 4.21 2rk8B1 SER 499 HB2 0.08 -0.07 0.08 -0.04 3.95 4.00 2rk8B1 SER 499 HB3 0.11 0.07 0.14 -0.04 3.93 4.21 2rk8B1 MET 500 H 0.06 0.41 -0.44 -0.55 8.47 7.95 2rk8B1 MET 500 HA -0.24 0.06 0.40 -0.75 4.52 3.99 2rk8B1 MET 500 HB2 0.02 0.09 0.08 -0.04 2.15 2.29 2rk8B1 MET 500 HB3 -0.30 -0.05 0.02 -0.04 2.03 1.66 2rk8B1 MET 500 HG2 -0.11 0.19 0.10 -0.04 2.63 2.77 2rk8B1 MET 500 HG3 -0.01 -0.08 -0.00 -0.04 2.56 2.42 2rk8B1 MET 500 HE3 -0.52 0.03 -0.21 -0.04 2.10 1.36 2rk8B1 ALA 501 H -0.22 0.39 -0.28 -0.55 8.40 7.75 2rk8B1 ALA 501 HA -0.57 0.07 0.43 -0.75 4.34 3.52 2rk8B1 ALA 501 HB3 -0.30 -0.02 0.10 -0.04 1.41 1.14 2rk8B1 HIS 502 H -0.25 0.41 -0.28 -0.55 8.41 7.74 2rk8B1 HIS 502 HA -0.08 0.11 0.72 -0.75 4.63 4.62 2rk8B1 HIS 502 HB2 -0.04 0.10 0.07 -0.04 3.26 3.36 2rk8B1 HIS 502 HB3 -0.04 -0.06 0.14 -0.04 3.20 3.20 2rk8B1 HIS 502 HD2 0.03 0.02 -0.01 -0.04 6.97 6.96 2rk8B1 HIS 502 HE1 0.04 -0.06 -0.05 -0.04 7.75 7.64 2rk8B1 ARG 503 H -0.21 0.28 -0.34 -0.55 8.46 7.64 2rk8B1 ARG 503 HA -0.09 0.06 0.52 -0.75 4.34 4.06 2rk8B1 ARG 503 HB2 -0.28 0.03 0.16 -0.04 1.90 1.77 2rk8B1 ARG 503 HB3 -0.43 -0.04 0.03 -0.04 1.80 1.32 2rk8B1 ARG 503 HG2 -0.15 0.07 -0.00 -0.04 1.67 1.54 2rk8B1 ARG 503 HG3 -0.10 -0.03 0.05 -0.04 1.67 1.55 2rk8B1 ARG 503 HD2 -0.25 -0.03 0.04 -0.04 3.22 2.94 2rk8B1 ARG 503 HD3 -0.37 -0.05 -0.01 -0.04 3.22 2.75 2rk8B1 PRO 504 HA -0.07 -0.00 0.49 -0.51 4.44 4.34 2rk8B1 PRO 504 HB2 -0.05 0.04 0.11 -0.04 2.28 2.33 2rk8B1 PRO 504 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.01 2rk8B1 PRO 504 HG2 -0.04 0.01 0.11 -0.04 2.03 2.07 2rk8B1 PRO 504 HG3 -0.04 0.03 0.12 -0.04 2.03 2.10 2rk8B1 PRO 504 HD2 -0.07 0.10 0.21 -0.04 3.68 3.88 2rk8B1 PRO 504 HD3 -0.05 0.18 0.29 -0.04 3.65 4.02 2rk8B1 ALA 505 H -0.09 0.14 0.19 -0.55 8.40 8.09 2rk8B1 ALA 505 HA -0.08 -0.02 0.29 -0.75 4.34 3.78 2rk8B1 ALA 505 HB3 -0.05 0.05 -0.11 -0.04 1.41 1.27 2rk8B1 ALA 506 H -0.25 0.24 -0.61 -0.55 8.40 7.23 2rk8B1 ALA 506 HA -0.29 0.02 0.37 -0.75 4.34 3.68 2rk8B1 ALA 506 HB3 -0.93 -0.00 -0.02 -0.04 1.41 0.41 2rk8B1 LYS 507 H 0.06 0.77 0.32 -0.55 8.42 9.01 2rk8B1 LYS 507 HA -0.04 0.06 0.80 -0.75 4.32 4.39 2rk8B1 LYS 507 HB2 0.09 -0.01 0.23 -0.04 1.87 2.13 2rk8B1 LYS 507 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 2rk8B1 LYS 507 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.38 2rk8B1 LYS 507 HG3 0.01 0.19 -0.00 -0.04 1.46 1.62 2rk8B1 LYS 507 HD2 0.04 -0.10 -0.16 -0.04 1.69 1.42 2rk8B1 LYS 507 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 2rk8B1 LYS 507 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 2rk8B1 LYS 507 HE3 0.01 0.28 -0.00 -0.04 2.99 3.24 2rk8B1 LEU 508 H -0.13 0.20 -0.04 -0.55 8.37 7.85 2rk8B1 LEU 508 HA -0.10 0.07 0.35 -0.75 4.35 3.91 2rk8B1 LEU 508 HB2 -0.10 -0.06 0.07 -0.04 1.64 1.51 2rk8B1 LEU 508 HB3 -0.45 -0.01 -0.01 -0.04 1.64 1.12 2rk8B1 LEU 508 HG -0.40 0.15 -0.03 -0.04 1.64 1.32 2rk8B1 LEU 508 HD13 -0.42 -0.04 0.04 -0.04 0.93 0.46 2rk8B1 LEU 508 HD23 -1.23 0.03 -0.24 -0.04 0.89 -0.59 2rk8B1 PRO 509 HA 0.13 0.16 0.41 -0.51 4.44 4.63 2rk8B1 PRO 509 HB2 0.25 -0.05 -0.33 -0.04 2.28 2.11 2rk8B1 PRO 509 HB3 0.16 -0.07 -0.56 -0.04 2.02 1.50 2rk8B1 PRO 509 HG2 0.28 -0.07 -0.12 -0.04 2.03 2.08 2rk8B1 PRO 509 HG3 0.12 0.23 0.00 -0.04 2.03 2.34 2rk8B1 PRO 509 HD2 0.55 -0.02 0.08 -0.04 3.68 4.25 2rk8B1 PRO 509 HD3 0.19 0.17 0.21 -0.04 3.65 4.18 2rk8B1 LYS 510 H 0.10 0.41 0.25 -0.55 8.42 8.63 2rk8B1 LYS 510 HA 0.02 0.02 0.58 -0.75 4.32 4.19 2rk8B1 LYS 510 HB2 0.03 0.13 0.22 -0.04 1.87 2.21 2rk8B1 LYS 510 HB3 -0.36 -0.06 -0.06 -0.04 1.79 1.27 2rk8B1 LYS 510 HG2 -0.28 -0.03 -0.01 -0.04 1.46 1.10 2rk8B1 LYS 510 HG3 -0.05 0.02 0.02 -0.04 1.46 1.41 2rk8B1 LYS 510 HD2 0.03 0.02 -0.11 -0.04 1.69 1.59 2rk8B1 LYS 510 HD3 -0.05 -0.09 -0.19 -0.04 1.68 1.32 2rk8B1 LYS 510 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 2rk8B1 LYS 510 HE3 -0.06 0.26 -0.15 -0.04 2.99 3.00 2rk8B1 ILE 511 H -0.12 0.13 0.17 -0.55 8.25 7.88 2rk8B1 ILE 511 HA -0.06 0.34 1.05 -0.75 4.18 4.76 2rk8B1 ILE 511 HB 0.00 -0.12 0.16 -0.04 1.89 1.89 2rk8B1 ILE 511 HG12 0.01 0.04 -0.06 -0.04 1.49 1.44 2rk8B1 ILE 511 HG13 0.17 0.12 -0.34 -0.04 1.21 1.12 2rk8B1 ILE 511 HG23 0.05 -0.00 -0.07 -0.04 0.93 0.87 2rk8B1 ILE 511 HD13 -0.27 -0.02 -0.11 -0.04 0.88 0.45 2rk8B1 PHE 512 H 0.08 0.72 0.46 -0.55 8.34 9.05 2rk8B1 PHE 512 HA 0.08 0.17 1.13 -0.75 4.62 5.23 2rk8B1 PHE 512 HB2 0.03 -0.06 0.00 -0.04 3.15 3.09 2rk8B1 PHE 512 HB3 0.10 0.08 0.07 -0.04 3.06 3.27 2rk8B1 PHE 512 HD2 0.22 0.06 -0.20 -0.04 7.28 7.31 2rk8B1 PHE 512 HE2 -0.06 0.02 -0.14 -0.04 7.38 7.16 2rk8B1 PHE 512 HZ -0.08 0.08 -0.06 -0.04 7.32 7.22 2rk8B1 HIS 513 H -0.07 0.73 0.38 -0.55 8.41 8.91 2rk8B1 HIS 513 HA -0.07 0.31 0.92 -0.75 4.63 5.04 2rk8B1 HIS 513 HB2 -0.37 -0.07 -0.06 -0.04 3.26 2.72 2rk8B1 HIS 513 HB3 -1.41 -0.04 0.02 -0.04 3.20 1.72 2rk8B1 HIS 513 HD2 -0.03 -0.04 -0.14 -0.04 6.97 6.73 2rk8B1 HIS 513 HE1 0.00 -0.03 -0.06 -0.04 7.75 7.61 2rk8B1 VAL 514 H -0.60 0.67 0.44 -0.55 8.24 8.20 2rk8B1 VAL 514 HA -0.34 0.31 1.04 -0.75 4.13 4.38 2rk8B1 VAL 514 HB -1.52 -0.02 0.07 -0.04 2.12 0.61 2rk8B1 VAL 514 HG13 -0.19 -0.02 -0.17 -0.04 0.97 0.55 2rk8B1 VAL 514 HG23 -0.70 0.00 -0.13 -0.04 0.95 0.07 2rk8B1 ASN 515 H -0.49 0.61 0.19 -0.55 8.53 8.30 2rk8B1 ASN 515 HA -0.30 0.11 0.71 -0.75 4.76 4.52 2rk8B1 ASN 515 HB2 0.00 0.04 -0.13 -0.04 2.88 2.75 2rk8B1 ASN 515 HB3 -0.10 0.18 -0.11 -0.04 2.79 2.72 2rk8B1 ASN 515 HD21 0.00 0.54 0.04 -0.04 7.03 7.57 2rk8B1 ASN 515 HD22 -0.03 0.63 -0.00 -0.04 7.74 8.29 2rk8B1 TRP 516 H -0.34 0.22 0.10 -0.55 7.97 7.41 2rk8B1 TRP 516 HA -0.25 0.13 0.64 -0.75 4.62 4.38 2rk8B1 TRP 516 HB2 -1.38 0.04 -0.00 -0.04 3.23 1.84 2rk8B1 TRP 516 HB3 -0.53 -0.03 0.11 -0.04 3.23 2.74 2rk8B1 TRP 516 HD1 -0.28 0.03 -0.05 -0.04 7.22 6.89 2rk8B1 TRP 516 HE1 -0.21 0.04 -0.08 -0.04 10.20 9.90 2rk8B1 TRP 516 HE3 -0.36 0.05 -0.11 -0.04 7.59 7.13 2rk8B1 TRP 516 HZ2 0.07 0.03 -0.11 -0.04 7.44 7.39 2rk8B1 TRP 516 HZ3 -0.31 0.01 -0.03 -0.04 7.13 6.76 2rk8B1 TRP 516 HH2 -0.03 0.01 -0.06 -0.04 7.19 7.07 2rk8B1 PHE 517 H 0.21 0.07 -0.26 -0.55 8.34 7.81 2rk8B1 PHE 517 HA 0.35 0.24 0.45 -0.75 4.62 4.90 2rk8B1 PHE 517 HB2 0.06 -0.15 0.05 -0.04 3.15 3.07 2rk8B1 PHE 517 HB3 0.26 0.04 0.05 -0.04 3.06 3.37 2rk8B1 PHE 517 HD2 0.02 0.05 -0.00 -0.04 7.28 7.31 2rk8B1 PHE 517 HE2 -0.09 0.05 -0.09 -0.04 7.38 7.22 2rk8B1 PHE 517 HZ 0.02 -0.02 -0.17 -0.04 7.32 7.12 2rk8B1 ARG 518 H 0.13 0.11 -0.26 -0.55 8.46 7.88 2rk8B1 ARG 518 HA 0.03 0.18 0.47 -0.75 4.34 4.26 2rk8B1 ARG 518 HB2 -0.03 0.10 0.02 -0.04 1.90 1.95 2rk8B1 ARG 518 HB3 -0.01 -0.14 -0.02 -0.04 1.80 1.59 2rk8B1 ARG 518 HG2 -0.06 0.06 -0.10 -0.04 1.67 1.53 2rk8B1 ARG 518 HG3 -0.09 -0.06 -0.25 -0.04 1.67 1.22 2rk8B1 ARG 518 HD2 -0.12 0.29 -0.17 -0.04 3.22 3.18 2rk8B1 ARG 518 HD3 -0.10 -0.08 -0.07 -0.04 3.22 2.94 2rk8B1 LYS 519 H -0.05 0.82 0.40 -0.55 8.42 9.04 2rk8B1 LYS 519 HA -0.07 0.18 0.94 -0.75 4.32 4.61 2rk8B1 LYS 519 HB2 -0.13 0.02 0.07 -0.04 1.87 1.79 2rk8B1 LYS 519 HB3 -0.18 -0.12 -0.20 -0.04 1.79 1.24 2rk8B1 LYS 519 HG2 -0.74 -0.03 -0.43 -0.04 1.46 0.23 2rk8B1 LYS 519 HG3 -0.25 0.15 -0.23 -0.04 1.46 1.09 2rk8B1 LYS 519 HD2 -0.20 -0.08 -0.02 -0.04 1.69 1.35 2rk8B1 LYS 519 HD3 -0.34 0.06 -0.05 -0.04 1.68 1.30 2rk8B1 LYS 519 HE2 -1.12 0.00 -0.04 -0.04 2.99 1.79 2rk8B1 LYS 519 HE3 -0.23 -0.01 -0.03 -0.04 2.99 2.68 2rk8B1 ASP 520 H -0.05 0.56 0.18 -0.55 8.40 8.53 2rk8B1 ASP 520 HA -0.04 0.16 0.67 -0.75 4.63 4.67 2rk8B1 ASP 520 HB2 -0.02 -0.07 0.18 -0.04 2.71 2.76 2rk8B1 ASP 520 HB3 -0.01 0.10 0.08 -0.04 2.70 2.83 2rk8B1 LYS 521 H -0.03 0.15 0.14 -0.55 8.42 8.13 2rk8B1 LYS 521 HA -0.04 0.17 0.36 -0.75 4.32 4.06 2rk8B1 LYS 521 HB2 -0.02 0.05 0.15 -0.04 1.87 2.01 2rk8B1 LYS 521 HB3 -0.02 0.01 0.12 -0.04 1.79 1.86 2rk8B1 LYS 521 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.42 2rk8B1 LYS 521 HG3 -0.02 0.04 -0.15 -0.04 1.46 1.29 2rk8B1 LYS 521 HD2 -0.01 0.02 0.01 -0.04 1.69 1.68 2rk8B1 LYS 521 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.65 2rk8B1 LYS 521 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2rk8B1 LYS 521 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 2rk8B1 ASN 522 H -0.04 -0.03 -0.54 -0.55 8.53 7.38 2rk8B1 ASN 522 HA -0.03 0.27 0.85 -0.75 4.76 5.10 2rk8B1 ASN 522 HB2 -0.02 -0.06 0.02 -0.04 2.88 2.78 2rk8B1 ASN 522 HB3 -0.02 0.06 0.14 -0.04 2.79 2.93 2rk8B1 ASN 522 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 2rk8B1 ASN 522 HD22 -0.02 0.06 0.04 -0.04 7.74 7.78 2rk8B1 GLY 523 H -0.07 0.45 -0.23 -0.55 8.43 8.03 2rk8B1 GLY 523 HA2 -0.14 0.07 0.24 -0.51 4.01 3.67 2rk8B1 GLY 523 HA3 -0.10 0.11 0.43 -0.51 4.01 3.95 2rk8B1 LYS 524 H -0.07 -0.11 -0.43 -0.55 8.42 7.25 2rk8B1 LYS 524 HA -0.07 0.11 0.51 -0.75 4.32 4.12 2rk8B1 LYS 524 HB2 -0.02 0.03 -0.02 -0.04 1.87 1.83 2rk8B1 LYS 524 HB3 -0.02 -0.15 0.02 -0.04 1.79 1.59 2rk8B1 LYS 524 HG2 0.05 0.31 -0.16 -0.04 1.46 1.62 2rk8B1 LYS 524 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 2rk8B1 LYS 524 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2rk8B1 LYS 524 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.55 2rk8B1 LYS 524 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2rk8B1 LYS 524 HE3 0.01 -0.15 -0.10 -0.04 2.99 2.71 2rk8B1 PHE 525 H 0.08 0.12 0.16 -0.55 8.34 8.15 2rk8B1 PHE 525 HA 0.02 0.22 0.56 -0.75 4.62 4.67 2rk8B1 PHE 525 HB2 -0.02 -0.06 0.10 -0.04 3.15 3.13 2rk8B1 PHE 525 HB3 -0.01 0.10 0.02 -0.04 3.06 3.13 2rk8B1 PHE 525 HD2 0.02 -0.00 -0.01 -0.04 7.28 7.24 2rk8B1 PHE 525 HE2 0.17 -0.03 -0.01 -0.04 7.38 7.46 2rk8B1 PHE 525 HZ 0.15 -0.04 -0.02 -0.04 7.32 7.37 2rk8B1 LEU 526 H 0.18 0.74 0.30 -0.55 8.37 9.04 2rk8B1 LEU 526 HA 0.09 0.08 0.62 -0.75 4.35 4.38 2rk8B1 LEU 526 HB2 0.08 0.10 -0.02 -0.04 1.64 1.77 2rk8B1 LEU 526 HB3 0.09 -0.10 0.01 -0.04 1.64 1.59 2rk8B1 LEU 526 HG 0.02 0.02 -0.22 -0.04 1.64 1.43 2rk8B1 LEU 526 HD13 -0.02 -0.01 -0.40 -0.04 0.93 0.46 2rk8B1 LEU 526 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.79 2rk8B1 TRP 527 H 0.26 0.22 -0.03 -0.55 7.97 7.88 2rk8B1 TRP 527 HA -0.05 0.17 0.88 -0.75 4.62 4.86 2rk8B1 TRP 527 HB2 -0.04 -0.01 -0.05 -0.04 3.23 3.09 2rk8B1 TRP 527 HB3 -0.07 0.17 0.13 -0.04 3.23 3.42 2rk8B1 TRP 527 HD1 -0.22 0.04 -0.01 -0.04 7.22 6.98 2rk8B1 TRP 527 HE1 -0.45 -0.04 -0.17 -0.04 10.20 9.50 2rk8B1 TRP 527 HE3 -0.03 0.07 0.01 -0.04 7.59 7.60 2rk8B1 TRP 527 HZ2 -0.11 0.17 -0.02 -0.04 7.44 7.43 2rk8B1 TRP 527 HZ3 0.01 -0.04 -0.05 -0.04 7.13 7.02 2rk8B1 TRP 527 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.10 2rk8B1 PRO 528 HA -0.29 0.10 0.41 -0.51 4.44 4.14 2rk8B1 PRO 528 HB2 -0.43 0.07 -0.05 -0.04 2.28 1.82 2rk8B1 PRO 528 HB3 -0.32 0.04 0.06 -0.04 2.02 1.76 2rk8B1 PRO 528 HG2 -1.29 -0.03 0.05 -0.04 2.03 0.72 2rk8B1 PRO 528 HG3 -0.63 0.03 0.03 -0.04 2.03 1.43 2rk8B1 PRO 528 HD2 -1.20 0.06 0.22 -0.04 3.68 2.71 2rk8B1 PRO 528 HD3 -0.36 0.19 0.07 -0.04 3.65 3.51 2rk8B1 GLY 529 H -1.48 0.01 -0.26 -0.55 8.43 6.16 2rk8B1 GLY 529 HA2 -0.50 -0.00 0.19 -0.51 4.01 3.19 2rk8B1 GLY 529 HA3 -0.71 0.12 0.30 -0.51 4.01 3.21 2rk8B1 PHE 530 H -0.92 0.13 0.13 -0.55 8.34 7.13 2rk8B1 PHE 530 HA -0.27 0.09 0.33 -0.75 4.62 4.03 2rk8B1 PHE 530 HB2 -0.22 0.07 0.17 -0.04 3.15 3.13 2rk8B1 PHE 530 HB3 -0.17 0.12 0.28 -0.04 3.06 3.25 2rk8B1 PHE 530 HD2 -0.17 0.06 0.02 -0.04 7.28 7.14 2rk8B1 PHE 530 HE2 -0.11 -0.01 0.01 -0.04 7.38 7.22 2rk8B1 PHE 530 HZ -0.10 -0.00 -0.00 -0.04 7.32 7.18 2rk8B1 GLY 531 H 0.03 0.28 0.23 -0.55 8.43 8.42 2rk8B1 GLY 531 HA2 -0.07 0.05 0.26 -0.51 4.01 3.74 2rk8B1 GLY 531 HA3 -0.07 0.28 0.42 -0.51 4.01 4.13 2rk8B1 GLU 532 H -0.21 0.50 -0.41 -0.55 8.60 7.94 2rk8B1 GLU 532 HA -0.17 0.05 0.56 -0.75 4.29 3.99 2rk8B1 GLU 532 HB2 -0.69 0.02 -0.06 -0.04 2.09 1.31 2rk8B1 GLU 532 HB3 -0.55 -0.04 0.08 -0.04 1.99 1.45 2rk8B1 GLU 532 HG2 -0.25 0.06 0.00 -0.04 2.34 2.11 2rk8B1 GLU 532 HG3 -0.42 -0.01 -0.04 -0.04 2.34 1.83 2rk8B1 ASN 533 H -0.24 0.73 -0.43 -0.55 8.53 8.04 2rk8B1 ASN 533 HA 0.04 0.03 0.52 -0.75 4.76 4.59 2rk8B1 ASN 533 HB2 -0.44 0.22 0.00 -0.04 2.88 2.63 2rk8B1 ASN 533 HB3 -0.73 -0.04 0.02 -0.04 2.79 2.01 2rk8B1 ASN 533 HD21 -1.78 -0.08 0.03 -0.04 7.03 5.16 2rk8B1 ASN 533 HD22 -1.08 0.07 -0.02 -0.04 7.74 6.68 2rk8B1 SER 534 H -0.11 0.38 -0.50 -0.55 8.46 7.68 2rk8B1 SER 534 HA -0.13 0.07 0.40 -0.75 4.49 4.07 2rk8B1 SER 534 HB2 -0.26 0.05 0.03 -0.04 3.95 3.73 2rk8B1 SER 534 HB3 -0.10 0.06 0.09 -0.04 3.93 3.94 2rk8B1 ARG 535 H -0.01 0.40 -0.39 -0.55 8.46 7.90 2rk8B1 ARG 535 HA -0.16 0.07 0.57 -0.75 4.34 4.07 2rk8B1 ARG 535 HB2 0.34 0.09 0.11 -0.04 1.90 2.40 2rk8B1 ARG 535 HB3 0.14 0.00 0.06 -0.04 1.80 1.96 2rk8B1 ARG 535 HG2 -0.01 0.04 0.09 -0.04 1.67 1.75 2rk8B1 ARG 535 HG3 -0.05 -0.14 0.05 -0.04 1.67 1.49 2rk8B1 ARG 535 HD2 0.05 0.05 0.11 -0.04 3.22 3.38 2rk8B1 ARG 535 HD3 0.10 0.11 0.12 -0.04 3.22 3.51 2rk8B1 VAL 536 H 0.12 0.22 -0.20 -0.55 8.24 7.82 2rk8B1 VAL 536 HA 0.09 0.05 0.51 -0.75 4.13 4.02 2rk8B1 VAL 536 HB 0.23 0.15 0.12 -0.04 2.12 2.58 2rk8B1 VAL 536 HG13 0.18 0.01 -0.16 -0.04 0.97 0.96 2rk8B1 VAL 536 HG23 -0.13 0.00 -0.04 -0.04 0.95 0.74 2rk8B1 LEU 537 H 0.01 0.42 -0.14 -0.55 8.37 8.11 2rk8B1 LEU 537 HA 0.03 0.03 0.33 -0.75 4.35 3.99 2rk8B1 LEU 537 HB2 -0.09 0.06 0.01 -0.04 1.64 1.58 2rk8B1 LEU 537 HB3 0.06 0.00 -0.06 -0.04 1.64 1.61 2rk8B1 LEU 537 HG 0.05 0.14 -0.10 -0.04 1.64 1.68 2rk8B1 LEU 537 HD13 0.09 0.01 -0.13 -0.04 0.93 0.85 2rk8B1 LEU 537 HD23 0.18 -0.02 -0.16 -0.04 0.89 0.85 2rk8B1 GLU 538 H -0.30 0.42 -0.39 -0.55 8.60 7.78 2rk8B1 GLU 538 HA -0.32 0.03 0.43 -0.75 4.29 3.68 2rk8B1 GLU 538 HB2 -1.24 0.05 0.12 -0.04 2.09 0.97 2rk8B1 GLU 538 HB3 -0.27 0.14 0.16 -0.04 1.99 1.98 2rk8B1 GLU 538 HG2 0.08 0.01 -0.27 -0.04 2.34 2.13 2rk8B1 GLU 538 HG3 0.22 -0.05 0.00 -0.04 2.34 2.47 2rk8B1 TRP 539 H 0.19 0.36 -0.26 -0.55 7.97 7.72 2rk8B1 TRP 539 HA 0.05 0.03 0.37 -0.75 4.62 4.31 2rk8B1 TRP 539 HB2 -0.00 0.00 0.07 -0.04 3.23 3.27 2rk8B1 TRP 539 HB3 -0.02 0.14 0.09 -0.04 3.23 3.40 2rk8B1 TRP 539 HD1 0.02 0.04 -0.10 -0.04 7.22 7.14 2rk8B1 TRP 539 HE1 0.03 0.35 -0.03 -0.04 10.20 10.51 2rk8B1 TRP 539 HE3 -0.03 0.05 -0.24 -0.04 7.59 7.33 2rk8B1 TRP 539 HZ2 0.12 0.02 -0.49 -0.04 7.44 7.05 2rk8B1 TRP 539 HZ3 0.38 0.01 -0.31 -0.04 7.13 7.17 2rk8B1 TRP 539 HH2 0.28 0.02 -0.38 -0.04 7.19 7.06 2rk8B1 MET 540 H 0.10 0.45 -0.20 -0.55 8.47 8.27 2rk8B1 MET 540 HA -0.55 0.01 0.32 -0.75 4.52 3.55 2rk8B1 MET 540 HB2 -0.17 0.15 0.03 -0.04 2.15 2.11 2rk8B1 MET 540 HB3 -0.76 -0.02 -0.12 -0.04 2.03 1.09 2rk8B1 MET 540 HG2 -1.28 -0.03 -0.10 -0.04 2.63 1.18 2rk8B1 MET 540 HG3 -0.11 0.18 -0.06 -0.04 2.56 2.53 2rk8B1 MET 540 HE3 0.00 -0.01 -0.18 -0.04 2.10 1.86 2rk8B1 PHE 541 H 0.17 0.57 -0.27 -0.55 8.34 8.26 2rk8B1 PHE 541 HA 0.06 0.01 0.35 -0.75 4.62 4.29 2rk8B1 PHE 541 HB2 0.21 0.11 0.07 -0.04 3.15 3.50 2rk8B1 PHE 541 HB3 0.27 0.13 0.12 -0.04 3.06 3.53 2rk8B1 PHE 541 HD2 0.18 0.01 -0.26 -0.04 7.28 7.17 2rk8B1 PHE 541 HE2 0.02 0.05 -0.10 -0.04 7.38 7.31 2rk8B1 PHE 541 HZ -0.04 -0.05 -0.36 -0.04 7.32 6.82 2rk8B1 GLY 542 H 0.16 0.54 -0.17 -0.55 8.43 8.41 2rk8B1 GLY 542 HA2 0.17 0.01 0.37 -0.51 4.01 4.05 2rk8B1 GLY 542 HA3 0.04 0.04 0.27 -0.51 4.01 3.86 2rk8B1 ARG 543 H -0.29 0.53 -0.19 -0.55 8.46 7.95 2rk8B1 ARG 543 HA -0.22 0.04 0.47 -0.75 4.34 3.88 2rk8B1 ARG 543 HB2 -0.32 0.10 0.11 -0.04 1.90 1.75 2rk8B1 ARG 543 HB3 -0.20 -0.02 -0.07 -0.04 1.80 1.47 2rk8B1 ARG 543 HG2 -1.37 0.07 -0.07 -0.04 1.67 0.25 2rk8B1 ARG 543 HG3 -1.73 -0.05 -0.16 -0.04 1.67 -0.31 2rk8B1 ARG 543 HD2 -0.30 0.15 -0.01 -0.04 3.22 3.03 2rk8B1 ARG 543 HD3 -0.29 -0.13 -0.21 -0.04 3.22 2.56 2rk8B1 ILE 544 H -0.01 0.60 -0.10 -0.55 8.25 8.19 2rk8B1 ILE 544 HA 0.00 0.02 0.50 -0.75 4.18 3.94 2rk8B1 ILE 544 HB -0.12 0.12 0.13 -0.04 1.89 1.98 2rk8B1 ILE 544 HG12 0.11 0.04 0.09 -0.04 1.49 1.69 2rk8B1 ILE 544 HG13 0.22 0.04 0.05 -0.04 1.21 1.48 2rk8B1 ILE 544 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.71 2rk8B1 ILE 544 HD13 0.07 -0.05 -0.19 -0.04 0.88 0.66 2rk8B1 GLU 545 H -0.04 0.30 -0.36 -0.55 8.60 7.95 2rk8B1 GLU 545 HA -0.03 0.04 0.41 -0.75 4.29 3.95 2rk8B1 GLU 545 HB2 0.05 0.08 0.15 -0.04 2.09 2.34 2rk8B1 GLU 545 HB3 0.04 -0.08 0.04 -0.04 1.99 1.94 2rk8B1 GLU 545 HG2 -0.10 0.15 0.01 -0.04 2.34 2.36 2rk8B1 GLU 545 HG3 0.20 -0.10 -0.03 -0.04 2.34 2.36 2rk8B1 GLY 546 H -0.05 0.27 -0.33 -0.55 8.43 7.78 2rk8B1 GLY 546 HA2 -0.04 0.06 0.23 -0.51 4.01 3.75 2rk8B1 GLY 546 HA3 -0.02 0.10 0.74 -0.51 4.01 4.33 2rk8B1 GLU 547 H -0.04 0.47 0.13 -0.55 8.60 8.61 2rk8B1 GLU 547 HA -0.00 0.04 0.39 -0.75 4.29 3.96 2rk8B1 GLU 547 HB2 -0.04 0.01 -0.15 -0.04 2.09 1.87 2rk8B1 GLU 547 HB3 0.01 -0.06 -0.10 -0.04 1.99 1.80 2rk8B1 GLU 547 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 2rk8B1 GLU 547 HG3 0.03 0.07 -0.05 -0.04 2.34 2.34 2rk8B1 ASP 548 H 0.01 0.14 0.10 -0.55 8.40 8.10 2rk8B1 ASP 548 HA -0.01 0.13 0.52 -0.75 4.63 4.52 2rk8B1 ASP 548 HB2 0.01 0.07 0.14 -0.04 2.71 2.88 2rk8B1 ASP 548 HB3 0.03 -0.02 0.21 -0.04 2.70 2.88 2rk8B1 SER 549 H 0.00 0.50 -0.21 -0.55 8.46 8.21 2rk8B1 SER 549 HA 0.15 0.18 0.68 -0.75 4.49 4.74 2rk8B1 SER 549 HB2 0.36 -0.05 0.09 -0.04 3.95 4.31 2rk8B1 SER 549 HB3 0.10 -0.01 -0.16 -0.04 3.93 3.82 2rk8B1 ALA 550 H 0.12 0.15 -0.12 -0.55 8.40 8.01 2rk8B1 ALA 550 HA 0.49 0.30 0.97 -0.75 4.34 5.34 2rk8B1 ALA 550 HB3 0.24 -0.00 -0.08 -0.04 1.41 1.52 2rk8B1 LYS 551 H 0.25 0.80 0.24 -0.55 8.42 9.16 2rk8B1 LYS 551 HA 0.16 0.11 0.80 -0.75 4.32 4.63 2rk8B1 LYS 551 HB2 0.07 -0.04 -0.03 -0.04 1.87 1.83 2rk8B1 LYS 551 HB3 0.05 0.08 -0.05 -0.04 1.79 1.82 2rk8B1 LYS 551 HG2 0.02 0.08 -0.35 -0.04 1.46 1.17 2rk8B1 LYS 551 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 2rk8B1 LYS 551 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 2rk8B1 LYS 551 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 2rk8B1 LYS 551 HE2 -0.05 0.05 -0.06 -0.04 2.99 2.89 2rk8B1 LYS 551 HE3 -0.02 0.02 -0.10 -0.04 2.99 2.85 2rk8B1 LEU 552 H 0.12 0.13 0.11 -0.55 8.37 8.19 2rk8B1 LEU 552 HA -0.27 0.06 0.46 -0.75 4.35 3.85 2rk8B1 LEU 552 HB2 0.07 -0.02 0.10 -0.04 1.64 1.75 2rk8B1 LEU 552 HB3 -0.05 -0.00 0.03 -0.04 1.64 1.58 2rk8B1 LEU 552 HG -0.20 -0.01 -0.03 -0.04 1.64 1.36 2rk8B1 LEU 552 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 2rk8B1 LEU 552 HD23 -0.54 0.04 -0.07 -0.04 0.89 0.28 2rk8B1 THR 553 H -0.20 0.47 0.25 -0.55 8.28 8.24 2rk8B1 THR 553 HA -0.11 0.19 0.73 -0.75 4.39 4.44 2rk8B1 THR 553 HB -0.15 -0.02 0.17 -0.04 4.32 4.27 2rk8B1 THR 553 HG23 -0.05 0.04 -0.14 -0.04 1.22 1.04 2rk8B1 PRO 554 HA -0.21 0.10 0.47 -0.51 4.44 4.30 2rk8B1 PRO 554 HB2 -0.31 -0.01 -0.09 -0.04 2.28 1.84 2rk8B1 PRO 554 HB3 -0.18 0.00 -0.21 -0.04 2.02 1.60 2rk8B1 PRO 554 HG2 -0.13 0.01 -0.00 -0.04 2.03 1.87 2rk8B1 PRO 554 HG3 -0.12 0.12 -0.02 -0.04 2.03 1.97 2rk8B1 PRO 554 HD2 -0.20 0.08 0.17 -0.04 3.68 3.69 2rk8B1 PRO 554 HD3 -0.12 0.16 0.16 -0.04 3.65 3.80 2rk8B1 ILE 555 H -0.41 0.08 -0.35 -0.55 8.25 7.02 2rk8B1 ILE 555 HA -0.42 0.16 0.69 -0.75 4.18 3.86 2rk8B1 ILE 555 HB -1.07 0.01 0.03 -0.04 1.89 0.82 2rk8B1 ILE 555 HG12 -0.57 -0.06 -0.07 -0.04 1.49 0.75 2rk8B1 ILE 555 HG13 -0.69 0.08 -0.39 -0.04 1.21 0.18 2rk8B1 ILE 555 HG23 -1.70 -0.01 -0.12 -0.04 0.93 -0.94 2rk8B1 ILE 555 HD13 -0.75 0.01 -0.10 -0.04 0.88 -0.00 2rk8B1 GLY 556 H -0.26 0.26 -0.20 -0.55 8.43 7.68 2rk8B1 GLY 556 HA2 -0.14 -0.03 0.27 -0.51 4.01 3.60 2rk8B1 GLY 556 HA3 0.15 0.25 0.69 -0.51 4.01 4.59 2rk8B1 TYR 557 H 0.27 0.56 0.23 -0.55 8.29 8.80 2rk8B1 TYR 557 HA 0.14 0.21 0.71 -0.75 4.56 4.87 2rk8B1 TYR 557 HB2 0.32 -0.01 0.09 -0.04 3.06 3.41 2rk8B1 TYR 557 HB3 0.34 0.00 -0.06 -0.04 2.98 3.22 2rk8B1 TYR 557 HD2 0.13 0.05 -0.31 -0.04 7.15 6.98 2rk8B1 TYR 557 HE2 0.06 0.02 -0.06 -0.04 6.85 6.82 2rk8B1 VAL 558 H 0.21 0.65 0.38 -0.55 8.24 8.93 2rk8B1 VAL 558 HA -0.02 0.21 0.80 -0.75 4.13 4.37 2rk8B1 VAL 558 HB -0.14 0.04 0.18 -0.04 2.12 2.15 2rk8B1 VAL 558 HG13 0.11 0.04 -0.08 -0.04 0.97 1.00 2rk8B1 VAL 558 HG23 -0.05 0.05 -0.08 -0.04 0.95 0.83 2rk8B1 PRO 559 HA -0.06 0.24 0.68 -0.51 4.44 4.79 2rk8B1 PRO 559 HB2 -0.83 -0.03 0.03 -0.04 2.28 1.41 2rk8B1 PRO 559 HB3 -0.74 -0.02 0.04 -0.04 2.02 1.27 2rk8B1 PRO 559 HG2 -0.93 -0.02 0.03 -0.04 2.03 1.06 2rk8B1 PRO 559 HG3 -2.71 0.04 -0.01 -0.04 2.03 -0.69 2rk8B1 PRO 559 HD2 -0.73 0.10 0.21 -0.04 3.68 3.23 2rk8B1 PRO 559 HD3 -1.11 0.18 0.06 -0.04 3.65 2.73 2rk8B1 LYS 560 H 0.16 0.59 0.20 -0.55 8.42 8.81 2rk8B1 LYS 560 HA -0.01 0.04 0.50 -0.75 4.32 4.08 2rk8B1 LYS 560 HB2 0.09 0.00 -0.01 -0.04 1.87 1.91 2rk8B1 LYS 560 HB3 0.04 0.05 0.02 -0.04 1.79 1.86 2rk8B1 LYS 560 HG2 0.07 -0.04 -0.16 -0.04 1.46 1.29 2rk8B1 LYS 560 HG3 0.14 -0.05 -0.61 -0.04 1.46 0.89 2rk8B1 LYS 560 HD2 0.10 0.02 0.00 -0.04 1.69 1.78 2rk8B1 LYS 560 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.64 2rk8B1 LYS 560 HE2 0.07 -0.09 -0.06 -0.04 2.99 2.87 2rk8B1 LYS 560 HE3 0.09 0.13 -0.18 -0.04 2.99 3.00 2rk8B1 GLU 561 H -0.03 0.12 0.10 -0.55 8.60 8.24 2rk8B1 GLU 561 HA -0.07 0.02 0.56 -0.75 4.29 4.04 2rk8B1 GLU 561 HB2 -0.01 0.01 0.13 -0.04 2.09 2.19 2rk8B1 GLU 561 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 2rk8B1 GLU 561 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.30 2rk8B1 GLU 561 HG3 -0.04 0.03 0.05 -0.04 2.34 2.35 2rk8B1 ASP 562 H -0.03 0.11 0.15 -0.55 8.40 8.08 2rk8B1 ASP 562 HA 0.01 0.01 0.31 -0.75 4.63 4.21 2rk8B1 ASP 562 HB2 0.02 0.25 -0.04 -0.04 2.71 2.90 2rk8B1 ASP 562 HB3 0.03 -0.00 0.10 -0.04 2.70 2.78 2rk8B1 ALA 563 H -0.01 0.33 -0.84 -0.55 8.40 7.33 2rk8B1 ALA 563 HA 0.10 0.08 0.42 -0.75 4.34 4.20 2rk8B1 ALA 563 HB3 0.15 0.00 0.04 -0.04 1.41 1.56 2rk8B1 LEU 564 H -0.06 0.06 -0.11 -0.55 8.37 7.71 2rk8B1 LEU 564 HA 0.08 0.12 0.62 -0.75 4.35 4.41 2rk8B1 LEU 564 HB2 -0.12 -0.02 0.04 -0.04 1.64 1.50 2rk8B1 LEU 564 HB3 0.05 -0.04 -0.21 -0.04 1.64 1.40 2rk8B1 LEU 564 HG 0.06 0.03 -0.17 -0.04 1.64 1.52 2rk8B1 LEU 564 HD13 -0.16 0.01 -0.05 -0.04 0.93 0.69 2rk8B1 LEU 564 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2rk8B1 ASN 565 H 0.07 0.20 0.12 -0.55 8.53 8.37 2rk8B1 ASN 565 HA 0.06 0.06 0.63 -0.75 4.76 4.75 2rk8B1 ASN 565 HB2 0.06 0.08 0.15 -0.04 2.88 3.12 2rk8B1 ASN 565 HB3 0.02 -0.02 0.23 -0.04 2.79 2.97 2rk8B1 ASN 565 HD21 0.06 0.01 0.02 -0.04 7.03 7.08 2rk8B1 ASN 565 HD22 0.08 0.03 0.03 -0.04 7.74 7.84 2rk8B1 LEU 566 H 0.06 0.22 0.16 -0.55 8.37 8.26 2rk8B1 LEU 566 HA 0.10 0.23 0.79 -0.75 4.35 4.72 2rk8B1 LEU 566 HB2 0.07 0.04 0.04 -0.04 1.64 1.76 2rk8B1 LEU 566 HB3 0.10 -0.09 0.14 -0.04 1.64 1.75 2rk8B1 LEU 566 HG 0.14 -0.02 -0.57 -0.04 1.64 1.14 2rk8B1 LEU 566 HD13 0.10 0.00 -0.05 -0.04 0.93 0.95 2rk8B1 LEU 566 HD23 0.38 0.01 -0.09 -0.04 0.89 1.15 2rk8B1 LYS 567 H 0.03 0.09 -0.03 -0.55 8.42 7.96 2rk8B1 LYS 567 HA 0.01 0.01 0.49 -0.75 4.32 4.09 2rk8B1 LYS 567 HB2 0.02 -0.01 0.13 -0.04 1.87 1.98 2rk8B1 LYS 567 HB3 0.01 0.07 0.03 -0.04 1.79 1.86 2rk8B1 LYS 567 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 2rk8B1 LYS 567 HG3 0.02 0.00 0.06 -0.04 1.46 1.49 2rk8B1 LYS 567 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2rk8B1 LYS 567 HD3 0.01 0.03 -0.04 -0.04 1.68 1.65 2rk8B1 LYS 567 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2rk8B1 LYS 567 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2rk8B1 GLY 568 H -0.01 0.12 0.14 -0.55 8.43 8.13 2rk8B1 GLY 568 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 2rk8B1 GLY 568 HA3 -0.03 0.22 0.66 -0.51 4.01 4.35 2rk8B1 LEU 569 H -0.03 0.26 -0.39 -0.55 8.37 7.66 2rk8B1 LEU 569 HA -0.09 0.18 0.74 -0.75 4.35 4.44 2rk8B1 LEU 569 HB2 -0.04 0.01 0.10 -0.04 1.64 1.67 2rk8B1 LEU 569 HB3 -0.13 -0.01 -0.05 -0.04 1.64 1.41 2rk8B1 LEU 569 HG -0.11 0.07 -0.17 -0.04 1.64 1.38 2rk8B1 LEU 569 HD13 -0.30 -0.01 -0.00 -0.04 0.93 0.58 2rk8B1 LEU 569 HD23 -0.26 0.01 -0.08 -0.04 0.89 0.52 2rk8B1 GLY 570 H -0.00 0.34 0.14 -0.55 8.43 8.36 2rk8B1 GLY 570 HA2 0.01 0.03 0.42 -0.51 4.01 3.95 2rk8B1 GLY 570 HA3 -0.00 0.11 0.31 -0.51 4.01 3.91 2rk8B1 ASP 571 H -0.01 0.70 0.23 -0.55 8.40 8.77 2rk8B1 ASP 571 HA 0.01 0.07 0.38 -0.75 4.63 4.34 2rk8B1 ASP 571 HB2 -0.01 0.06 0.17 -0.04 2.71 2.89 2rk8B1 ASP 571 HB3 -0.01 0.02 0.16 -0.04 2.70 2.83 2rk8B1 VAL 572 H 0.03 0.25 -0.98 -0.55 8.24 7.00 2rk8B1 VAL 572 HA 0.07 0.23 0.84 -0.75 4.13 4.52 2rk8B1 VAL 572 HB 0.22 -0.02 -0.10 -0.04 2.12 2.17 2rk8B1 VAL 572 HG13 0.05 0.05 -0.05 -0.04 0.97 0.97 2rk8B1 VAL 572 HG23 0.10 -0.04 -0.04 -0.04 0.95 0.93 2rk8B1 ASN 573 H 0.08 0.31 0.10 -0.55 8.53 8.47 2rk8B1 ASN 573 HA 0.06 0.12 0.72 -0.75 4.76 4.90 2rk8B1 ASN 573 HB2 0.04 0.14 0.08 -0.04 2.88 3.10 2rk8B1 ASN 573 HB3 0.05 0.00 0.22 -0.04 2.79 3.02 2rk8B1 ASN 573 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 2rk8B1 ASN 573 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 2rk8B1 VAL 574 H 0.09 0.33 0.14 -0.55 8.24 8.25 2rk8B1 VAL 574 HA 0.20 0.12 0.31 -0.75 4.13 4.00 2rk8B1 VAL 574 HB 0.16 0.04 0.02 -0.04 2.12 2.30 2rk8B1 VAL 574 HG13 0.15 0.05 -0.03 -0.04 0.97 1.10 2rk8B1 VAL 574 HG23 0.06 0.02 0.03 -0.04 0.95 1.01 2rk8B1 GLU 575 H 0.07 0.10 -0.07 -0.55 8.60 8.15 2rk8B1 GLU 575 HA 0.08 0.14 0.42 -0.75 4.29 4.18 2rk8B1 GLU 575 HB2 0.04 0.06 0.04 -0.04 2.09 2.19 2rk8B1 GLU 575 HB3 0.04 0.02 0.09 -0.04 1.99 2.09 2rk8B1 GLU 575 HG2 0.04 -0.20 -0.01 -0.04 2.34 2.12 2rk8B1 GLU 575 HG3 0.03 0.05 -0.12 -0.04 2.34 2.26 2rk8B1 GLU 576 H 0.05 0.05 -0.31 -0.55 8.60 7.83 2rk8B1 GLU 576 HA 0.01 0.11 0.56 -0.75 4.29 4.21 2rk8B1 GLU 576 HB2 0.02 -0.08 0.05 -0.04 2.09 2.03 2rk8B1 GLU 576 HB3 0.02 0.11 0.01 -0.04 1.99 2.09 2rk8B1 GLU 576 HG2 -0.02 0.09 -0.09 -0.04 2.34 2.28 2rk8B1 GLU 576 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2rk8B1 LEU 577 H 0.03 0.47 -0.04 -0.55 8.37 8.29 2rk8B1 LEU 577 HA -0.13 0.07 0.41 -0.75 4.35 3.94 2rk8B1 LEU 577 HB2 0.03 -0.01 0.15 -0.04 1.64 1.77 2rk8B1 LEU 577 HB3 -0.54 -0.03 -0.08 -0.04 1.64 0.94 2rk8B1 LEU 577 HG 0.05 0.02 -0.06 -0.04 1.64 1.61 2rk8B1 LEU 577 HD13 0.20 -0.02 -0.15 -0.04 0.93 0.93 2rk8B1 LEU 577 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.61 2rk8B1 PHE 578 H 0.13 0.43 -0.26 -0.55 8.34 8.09 2rk8B1 PHE 578 HA -0.04 0.10 0.76 -0.75 4.62 4.69 2rk8B1 PHE 578 HB2 -0.05 0.12 0.07 -0.04 3.15 3.25 2rk8B1 PHE 578 HB3 -0.06 -0.00 0.11 -0.04 3.06 3.06 2rk8B1 PHE 578 HD2 -0.09 0.08 0.05 -0.04 7.28 7.28 2rk8B1 PHE 578 HE2 -0.23 0.06 0.03 -0.04 7.38 7.19 2rk8B1 PHE 578 HZ -0.37 -0.01 -0.04 -0.04 7.32 6.86 2rk8B1 GLY 579 H 0.04 0.11 -0.44 -0.55 8.43 7.59 2rk8B1 GLY 579 HA2 0.06 -0.06 0.44 -0.51 4.01 3.94 2rk8B1 GLY 579 HA3 0.03 0.03 0.30 -0.51 4.01 3.86 2rk8B1 ILE 580 H 0.05 0.15 0.18 -0.55 8.25 8.08 2rk8B1 ILE 580 HA 0.23 0.00 0.89 -0.75 4.18 4.54 2rk8B1 ILE 580 HB -0.01 -0.07 0.14 -0.04 1.89 1.91 2rk8B1 ILE 580 HG12 0.03 0.05 0.03 -0.04 1.49 1.55 2rk8B1 ILE 580 HG13 -0.06 -0.06 0.04 -0.04 1.21 1.10 2rk8B1 ILE 580 HG23 -0.22 0.01 -0.06 -0.04 0.93 0.62 2rk8B1 ILE 580 HD13 -0.05 0.02 -0.09 -0.04 0.88 0.72 2rk8B1 SER 581 H 0.33 0.29 0.12 -0.55 8.46 8.66 2rk8B1 SER 581 HA 0.12 0.19 0.86 -0.75 4.49 4.91 2rk8B1 SER 581 HB2 0.08 0.13 0.03 -0.04 3.95 4.16 2rk8B1 SER 581 HB3 0.18 0.02 0.15 -0.04 3.93 4.24 2rk8B1 LYS 582 H 0.11 0.24 0.20 -0.55 8.42 8.42 2rk8B1 LYS 582 HA 0.16 0.15 0.55 -0.75 4.32 4.42 2rk8B1 LYS 582 HB2 0.06 0.06 0.17 -0.04 1.87 2.11 2rk8B1 LYS 582 HB3 0.06 -0.05 0.15 -0.04 1.79 1.91 2rk8B1 LYS 582 HG2 0.06 -0.09 -0.16 -0.04 1.46 1.23 2rk8B1 LYS 582 HG3 0.05 0.17 0.08 -0.04 1.46 1.72 2rk8B1 LYS 582 HD2 0.02 0.06 0.04 -0.04 1.69 1.76 2rk8B1 LYS 582 HD3 0.03 -0.08 0.00 -0.04 1.68 1.59 2rk8B1 LYS 582 HE2 0.02 -0.12 -0.02 -0.04 2.99 2.83 2rk8B1 LYS 582 HE3 0.02 0.08 0.01 -0.04 2.99 3.06 2rk8B1 GLU 583 H 0.10 0.09 -0.03 -0.55 8.60 8.22 2rk8B1 GLU 583 HA 0.05 0.13 0.37 -0.75 4.29 4.08 2rk8B1 GLU 583 HB2 0.07 -0.06 0.09 -0.04 2.09 2.15 2rk8B1 GLU 583 HB3 0.04 0.07 -0.02 -0.04 1.99 2.05 2rk8B1 GLU 583 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 2rk8B1 GLU 583 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 2rk8B1 PHE 584 H 0.21 0.03 -0.24 -0.55 8.34 7.78 2rk8B1 PHE 584 HA -0.12 0.09 0.41 -0.75 4.62 4.25 2rk8B1 PHE 584 HB2 -0.10 -0.02 0.06 -0.04 3.15 3.05 2rk8B1 PHE 584 HB3 -0.11 0.05 0.10 -0.04 3.06 3.05 2rk8B1 PHE 584 HD2 -0.91 0.02 -0.17 -0.04 7.28 6.18 2rk8B1 PHE 584 HE2 -0.81 0.03 -0.18 -0.04 7.38 6.39 2rk8B1 PHE 584 HZ -0.38 0.07 -0.06 -0.04 7.32 6.90 2rk8B1 TRP 585 H 0.33 0.41 -0.27 -0.55 7.97 7.90 2rk8B1 TRP 585 HA -0.08 0.04 0.38 -0.75 4.62 4.21 2rk8B1 TRP 585 HB2 0.05 0.14 0.14 -0.04 3.23 3.52 2rk8B1 TRP 585 HB3 0.01 -0.01 0.00 -0.04 3.23 3.19 2rk8B1 TRP 585 HD1 0.14 0.04 0.08 -0.04 7.22 7.44 2rk8B1 TRP 585 HE1 0.02 0.26 0.08 -0.04 10.20 10.53 2rk8B1 TRP 585 HE3 0.02 -0.08 -0.02 -0.04 7.59 7.47 2rk8B1 TRP 585 HZ2 0.00 0.06 -0.04 -0.04 7.44 7.43 2rk8B1 TRP 585 HZ3 0.03 0.01 -0.08 -0.04 7.13 7.05 2rk8B1 TRP 585 HH2 -0.02 0.04 -0.08 -0.04 7.19 7.09 2rk8B1 GLU 586 H 0.12 0.66 -0.08 -0.55 8.60 8.75 2rk8B1 GLU 586 HA 0.06 0.03 0.55 -0.75 4.29 4.18 2rk8B1 GLU 586 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 2rk8B1 GLU 586 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.88 2rk8B1 GLU 586 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.30 2rk8B1 GLU 586 HG3 0.07 0.12 0.03 -0.04 2.34 2.51 2rk8B1 LYS 587 H -0.10 0.46 -0.14 -0.55 8.42 8.08 2rk8B1 LYS 587 HA -0.10 -0.01 0.45 -0.75 4.32 3.91 2rk8B1 LYS 587 HB2 -0.12 0.00 0.12 -0.04 1.87 1.83 2rk8B1 LYS 587 HB3 -0.32 0.16 0.17 -0.04 1.79 1.76 2rk8B1 LYS 587 HG2 -0.18 -0.00 -0.01 -0.04 1.46 1.22 2rk8B1 LYS 587 HG3 -0.26 0.00 -0.19 -0.04 1.46 0.98 2rk8B1 LYS 587 HD2 -0.10 -0.08 0.07 -0.04 1.69 1.54 2rk8B1 LYS 587 HD3 -0.08 0.00 0.03 -0.04 1.68 1.59 2rk8B1 LYS 587 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.89 2rk8B1 LYS 587 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.84 2rk8B1 GLU 588 H -0.42 0.52 -0.15 -0.55 8.60 8.00 2rk8B1 GLU 588 HA -0.37 0.01 0.37 -0.75 4.29 3.55 2rk8B1 GLU 588 HB2 -1.16 0.09 0.05 -0.04 2.09 1.03 2rk8B1 GLU 588 HB3 -0.26 0.05 0.11 -0.04 1.99 1.85 2rk8B1 GLU 588 HG2 -0.81 0.02 -0.08 -0.04 2.34 1.44 2rk8B1 GLU 588 HG3 -0.15 -0.03 -0.15 -0.04 2.34 1.97 2rk8B1 VAL 589 H 0.06 0.69 -0.05 -0.55 8.24 8.38 2rk8B1 VAL 589 HA 0.15 0.03 0.44 -0.75 4.13 4.00 2rk8B1 VAL 589 HB 0.08 -0.06 -0.01 -0.04 2.12 2.09 2rk8B1 VAL 589 HG13 0.19 -0.00 -0.04 -0.04 0.97 1.08 2rk8B1 VAL 589 HG23 0.07 0.12 0.16 -0.04 0.95 1.25 2rk8B1 GLU 590 H -0.01 0.51 -0.23 -0.55 8.60 8.33 2rk8B1 GLU 590 HA 0.02 0.00 0.44 -0.75 4.29 3.99 2rk8B1 GLU 590 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 2rk8B1 GLU 590 HB3 -0.03 0.00 0.16 -0.04 1.99 2.08 2rk8B1 GLU 590 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.27 2rk8B1 GLU 590 HG3 -0.00 -0.02 -0.15 -0.04 2.34 2.12 2rk8B1 GLU 591 H -0.04 0.59 -0.13 -0.55 8.60 8.48 2rk8B1 GLU 591 HA 0.04 -0.00 0.46 -0.75 4.29 4.03 2rk8B1 GLU 591 HB2 -0.07 0.15 0.14 -0.04 2.09 2.26 2rk8B1 GLU 591 HB3 0.05 -0.03 0.01 -0.04 1.99 1.98 2rk8B1 GLU 591 HG2 -0.09 0.15 0.06 -0.04 2.34 2.42 2rk8B1 GLU 591 HG3 -0.10 -0.01 -0.00 -0.04 2.34 2.19 2rk8B1 ILE 592 H 0.06 0.58 -0.05 -0.55 8.25 8.29 2rk8B1 ILE 592 HA 0.20 0.05 0.52 -0.75 4.18 4.20 2rk8B1 ILE 592 HB 0.17 0.04 0.16 -0.04 1.89 2.22 2rk8B1 ILE 592 HG12 0.03 0.07 0.04 -0.04 1.49 1.59 2rk8B1 ILE 592 HG13 0.04 0.13 0.07 -0.04 1.21 1.40 2rk8B1 ILE 592 HG23 0.13 -0.01 -0.09 -0.04 0.93 0.91 2rk8B1 ILE 592 HD13 0.13 -0.03 -0.10 -0.04 0.88 0.85 2rk8B1 ASP 593 H 0.09 0.74 -0.08 -0.55 8.40 8.61 2rk8B1 ASP 593 HA 0.08 -0.03 0.38 -0.75 4.63 4.31 2rk8B1 ASP 593 HB2 0.06 0.08 0.11 -0.04 2.71 2.92 2rk8B1 ASP 593 HB3 0.04 0.09 0.20 -0.04 2.70 2.98 2rk8B1 LYS 594 H 0.05 0.67 -0.02 -0.55 8.42 8.57 2rk8B1 LYS 594 HA 0.01 -0.01 0.41 -0.75 4.32 3.97 2rk8B1 LYS 594 HB2 0.04 0.11 0.18 -0.04 1.87 2.16 2rk8B1 LYS 594 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 2rk8B1 LYS 594 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 2rk8B1 LYS 594 HG3 0.02 0.17 0.10 -0.04 1.46 1.70 2rk8B1 LYS 594 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2rk8B1 LYS 594 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 2rk8B1 LYS 594 HE2 0.01 -0.00 -0.19 -0.04 2.99 2.76 2rk8B1 LYS 594 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2rk8B1 TYR 595 H 0.11 0.55 -0.24 -0.55 8.29 8.15 2rk8B1 TYR 595 HA -0.16 -0.03 0.48 -0.75 4.56 4.10 2rk8B1 TYR 595 HB2 -0.53 0.03 0.15 -0.04 3.06 2.67 2rk8B1 TYR 595 HB3 -0.27 0.14 0.25 -0.04 2.98 3.06 2rk8B1 TYR 595 HD2 -0.30 0.02 0.01 -0.04 7.15 6.84 2rk8B1 TYR 595 HE2 -0.08 0.04 0.00 -0.04 6.85 6.77 2rk8B1 LEU 596 H 0.08 0.76 0.04 -0.55 8.37 8.70 2rk8B1 LEU 596 HA -0.19 -0.02 0.40 -0.75 4.35 3.79 2rk8B1 LEU 596 HB2 0.06 0.11 0.11 -0.04 1.64 1.89 2rk8B1 LEU 596 HB3 0.02 -0.08 -0.01 -0.04 1.64 1.53 2rk8B1 LEU 596 HG 0.21 0.14 0.04 -0.04 1.64 1.99 2rk8B1 LEU 596 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.91 2rk8B1 LEU 596 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.97 2rk8B1 GLU 597 H -0.03 0.67 -0.14 -0.55 8.60 8.55 2rk8B1 GLU 597 HA -0.04 0.02 0.44 -0.75 4.29 3.95 2rk8B1 GLU 597 HB2 -0.01 0.06 0.11 -0.04 2.09 2.20 2rk8B1 GLU 597 HB3 -0.03 0.07 0.14 -0.04 1.99 2.13 2rk8B1 GLU 597 HG2 -0.03 -0.03 -0.13 -0.04 2.34 2.10 2rk8B1 GLU 597 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.28 2rk8B1 ASP 598 H -0.09 0.59 -0.06 -0.55 8.40 8.29 2rk8B1 ASP 598 HA -0.07 -0.06 0.56 -0.75 4.63 4.31 2rk8B1 ASP 598 HB2 -0.05 0.04 0.18 -0.04 2.71 2.84 2rk8B1 ASP 598 HB3 -0.11 0.14 0.25 -0.04 2.70 2.93 2rk8B1 GLN 599 H -0.29 0.76 0.03 -0.55 8.47 8.43 2rk8B1 GLN 599 HA -0.17 0.01 0.13 -0.75 4.36 3.58 2rk8B1 GLN 599 HB2 -0.84 0.17 0.08 -0.04 2.15 1.52 2rk8B1 GLN 599 HB3 -0.36 -0.08 0.03 -0.04 2.02 1.57 2rk8B1 GLN 599 HG2 -0.32 0.00 0.09 -0.04 2.40 2.13 2rk8B1 GLN 599 HG3 -0.52 0.00 0.05 -0.04 2.39 1.88 2rk8B1 GLN 599 HE21 -0.05 0.33 -0.09 -0.04 6.97 7.12 2rk8B1 GLN 599 HE22 -0.08 -0.05 -0.05 -0.04 7.69 7.47 2rk8B1 VAL 600 H -0.16 0.44 -0.05 -0.55 8.24 7.92 2rk8B1 VAL 600 HA -0.07 0.08 0.83 -0.75 4.13 4.22 2rk8B1 VAL 600 HB -0.08 0.13 0.02 -0.04 2.12 2.15 2rk8B1 VAL 600 HG13 -0.16 -0.07 -0.20 -0.04 0.97 0.50 2rk8B1 VAL 600 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 2rk8B1 ASN 601 H -0.08 0.34 0.01 -0.55 8.53 8.24 2rk8B1 ASN 601 HA -0.05 0.17 0.43 -0.75 4.76 4.56 2rk8B1 ASN 601 HB2 -0.06 0.12 -0.07 -0.04 2.88 2.82 2rk8B1 ASN 601 HB3 -0.06 0.02 -0.15 -0.04 2.79 2.57 2rk8B1 ASN 601 HD21 -0.04 -0.05 -0.02 -0.04 7.03 6.89 2rk8B1 ASN 601 HD22 -0.05 0.45 -0.10 -0.04 7.74 8.00 2rk8B1 ALA 602 H -0.04 0.20 0.20 -0.55 8.40 8.21 2rk8B1 ALA 602 HA -0.02 0.09 0.41 -0.75 4.34 4.06 2rk8B1 ALA 602 HB3 -0.03 -0.00 0.13 -0.04 1.41 1.47 2rk8B1 ASP 603 H -0.05 0.56 -0.22 -0.55 8.40 8.15 2rk8B1 ASP 603 HA -0.03 0.18 0.66 -0.75 4.63 4.69 2rk8B1 ASP 603 HB2 -0.07 0.10 0.11 -0.04 2.71 2.81 2rk8B1 ASP 603 HB3 -0.06 -0.16 0.10 -0.04 2.70 2.55 2rk8B1 LEU 604 H -0.04 0.41 -0.47 -0.55 8.37 7.73 2rk8B1 LEU 604 HA -0.08 0.04 0.48 -0.75 4.35 4.03 2rk8B1 LEU 604 HB2 -0.05 -0.02 -0.09 -0.04 1.64 1.45 2rk8B1 LEU 604 HB3 -0.02 0.08 0.02 -0.04 1.64 1.67 2rk8B1 LEU 604 HG -0.00 0.03 -0.23 -0.04 1.64 1.40 2rk8B1 LEU 604 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2rk8B1 LEU 604 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 2rk8B1 PRO 605 HA 0.06 0.14 0.47 -0.51 4.44 4.60 2rk8B1 PRO 605 HB2 0.07 -0.24 0.00 -0.04 2.28 2.07 2rk8B1 PRO 605 HB3 0.07 0.08 0.09 -0.04 2.02 2.22 2rk8B1 PRO 605 HG2 -0.01 -0.03 -0.02 -0.04 2.03 1.94 2rk8B1 PRO 605 HG3 -0.01 0.21 0.12 -0.04 2.03 2.32 2rk8B1 PRO 605 HD2 -0.05 -0.03 0.20 -0.04 3.68 3.76 2rk8B1 PRO 605 HD3 -0.11 0.30 0.40 -0.04 3.65 4.21 2rk8B1 TYR 606 H 0.19 0.23 0.16 -0.55 8.29 8.32 2rk8B1 TYR 606 HA 0.02 0.14 0.38 -0.75 4.56 4.35 2rk8B1 TYR 606 HB2 0.02 0.10 0.15 -0.04 3.06 3.29 2rk8B1 TYR 606 HB3 0.03 -0.05 0.09 -0.04 2.98 3.01 2rk8B1 TYR 606 HD2 0.02 -0.00 -0.10 -0.04 7.15 7.02 2rk8B1 TYR 606 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 2rk8B1 GLU 607 H 0.20 0.13 -0.17 -0.55 8.60 8.22 2rk8B1 GLU 607 HA 0.14 0.00 0.34 -0.75 4.29 4.02 2rk8B1 GLU 607 HB2 0.15 0.00 0.03 -0.04 2.09 2.22 2rk8B1 GLU 607 HB3 0.14 0.00 -0.05 -0.04 1.99 2.03 2rk8B1 GLU 607 HG2 0.17 0.01 0.01 -0.04 2.34 2.49 2rk8B1 GLU 607 HG3 0.21 0.00 0.00 -0.04 2.34 2.52 2rk8B1 ILE 608 H 0.08 0.24 -0.35 -0.55 8.25 7.67 2rk8B1 ILE 608 HA 0.14 0.07 0.48 -0.75 4.18 4.11 2rk8B1 ILE 608 HB 0.05 0.15 0.04 -0.04 1.89 2.10 2rk8B1 ILE 608 HG12 0.07 -0.10 -0.03 -0.04 1.49 1.39 2rk8B1 ILE 608 HG13 0.02 0.08 -0.02 -0.04 1.21 1.25 2rk8B1 ILE 608 HG23 0.19 0.01 -0.11 -0.04 0.93 0.98 2rk8B1 ILE 608 HD13 0.12 0.01 -0.14 -0.04 0.88 0.83 2rk8B1 GLU 609 H 0.00 0.51 -0.11 -0.55 8.60 8.46 2rk8B1 GLU 609 HA -0.01 0.03 0.42 -0.75 4.29 3.98 2rk8B1 GLU 609 HB2 -0.05 0.04 0.01 -0.04 2.09 2.04 2rk8B1 GLU 609 HB3 -0.14 0.11 0.11 -0.04 1.99 2.03 2rk8B1 GLU 609 HG2 -0.24 0.01 -0.06 -0.04 2.34 2.00 2rk8B1 GLU 609 HG3 -0.18 -0.04 -0.37 -0.04 2.34 1.71 2rk8B1 ARG 610 H -0.11 0.42 -0.33 -0.55 8.46 7.89 2rk8B1 ARG 610 HA -0.15 0.04 0.40 -0.75 4.34 3.88 2rk8B1 ARG 610 HB2 -0.18 0.06 0.04 -0.04 1.90 1.78 2rk8B1 ARG 610 HB3 -0.02 0.06 0.13 -0.04 1.80 1.92 2rk8B1 ARG 610 HG2 -0.03 -0.01 -0.19 -0.04 1.67 1.39 2rk8B1 ARG 610 HG3 -0.06 -0.01 0.00 -0.04 1.67 1.56 2rk8B1 ARG 610 HD2 0.05 0.02 -0.04 -0.04 3.22 3.20 2rk8B1 ARG 610 HD3 0.10 0.01 -0.05 -0.04 3.22 3.24 2rk8B1 GLU 611 H -0.06 0.49 -0.11 -0.55 8.60 8.37 2rk8B1 GLU 611 HA -0.18 -0.01 0.40 -0.75 4.29 3.74 2rk8B1 GLU 611 HB2 -0.12 0.14 0.17 -0.04 2.09 2.24 2rk8B1 GLU 611 HB3 -0.45 -0.02 -0.00 -0.04 1.99 1.47 2rk8B1 GLU 611 HG2 0.04 0.19 -0.02 -0.04 2.34 2.51 2rk8B1 GLU 611 HG3 0.12 0.06 -0.28 -0.04 2.34 2.19 2rk8B1 LEU 612 H -0.18 0.53 -0.25 -0.55 8.37 7.92 2rk8B1 LEU 612 HA -0.36 0.02 0.45 -0.75 4.35 3.71 2rk8B1 LEU 612 HB2 0.18 0.03 0.05 -0.04 1.64 1.86 2rk8B1 LEU 612 HB3 -0.01 0.17 0.15 -0.04 1.64 1.91 2rk8B1 LEU 612 HG 0.02 -0.03 -0.24 -0.04 1.64 1.35 2rk8B1 LEU 612 HD13 0.22 0.00 -0.01 -0.04 0.93 1.10 2rk8B1 LEU 612 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.89 2rk8B1 ARG 613 H -0.11 0.58 -0.07 -0.55 8.46 8.31 2rk8B1 ARG 613 HA -0.06 -0.02 0.42 -0.75 4.34 3.93 2rk8B1 ARG 613 HB2 -0.10 0.13 0.21 -0.04 1.90 2.10 2rk8B1 ARG 613 HB3 -0.07 -0.04 -0.00 -0.04 1.80 1.64 2rk8B1 ARG 613 HG2 -0.06 -0.04 0.02 -0.04 1.67 1.55 2rk8B1 ARG 613 HG3 -0.07 0.01 0.07 -0.04 1.67 1.64 2rk8B1 ARG 613 HD2 -0.12 -0.03 -0.08 -0.04 3.22 2.95 2rk8B1 ARG 613 HD3 -0.15 0.02 -0.18 -0.04 3.22 2.88 2rk8B1 ALA 614 H -0.14 0.71 -0.10 -0.55 8.40 8.32 2rk8B1 ALA 614 HA -0.10 -0.00 0.38 -0.75 4.34 3.87 2rk8B1 ALA 614 HB3 -0.14 0.01 0.07 -0.04 1.41 1.31 2rk8B1 LEU 615 H -0.23 0.63 -0.11 -0.55 8.37 8.11 2rk8B1 LEU 615 HA -0.16 0.10 0.53 -0.75 4.35 4.06 2rk8B1 LEU 615 HB2 -0.24 0.03 0.13 -0.04 1.64 1.52 2rk8B1 LEU 615 HB3 -0.16 0.07 0.18 -0.04 1.64 1.69 2rk8B1 LEU 615 HG 0.04 -0.07 -0.19 -0.04 1.64 1.38 2rk8B1 LEU 615 HD13 -0.20 -0.02 0.01 -0.04 0.93 0.69 2rk8B1 LEU 615 HD23 0.33 -0.01 -0.05 -0.04 0.89 1.12 2rk8B1 LYS 616 H -0.07 0.64 -0.07 -0.55 8.42 8.37 2rk8B1 LYS 616 HA 0.01 0.00 0.42 -0.75 4.32 4.00 2rk8B1 LYS 616 HB2 -0.01 0.00 0.15 -0.04 1.87 1.96 2rk8B1 LYS 616 HB3 -0.03 0.00 0.12 -0.04 1.79 1.84 2rk8B1 LYS 616 HG2 -0.00 0.00 -0.05 -0.04 1.46 1.37 2rk8B1 LYS 616 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 2rk8B1 LYS 616 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2rk8B1 LYS 616 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.57 2rk8B1 LYS 616 HE2 0.03 -0.05 -0.10 -0.04 2.99 2.82 2rk8B1 LYS 616 HE3 0.01 0.08 -0.11 -0.04 2.99 2.93 2rk8B1 GLN 617 H -0.06 0.55 -0.20 -0.55 8.47 8.21 2rk8B1 GLN 617 HA -0.03 0.02 0.45 -0.75 4.36 4.05 2rk8B1 GLN 617 HB2 -0.04 0.01 0.08 -0.04 2.15 2.15 2rk8B1 GLN 617 HB3 -0.06 0.12 0.12 -0.04 2.02 2.16 2rk8B1 GLN 617 HG2 -0.04 -0.02 -0.05 -0.04 2.40 2.26 2rk8B1 GLN 617 HG3 -0.04 0.00 -0.18 -0.04 2.39 2.13 2rk8B1 GLN 617 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2rk8B1 GLN 617 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2rk8B1 ARG 618 H -0.08 0.52 -0.05 -0.55 8.46 8.29 2rk8B1 ARG 618 HA -0.07 0.03 0.48 -0.75 4.34 4.03 2rk8B1 ARG 618 HB2 -0.14 0.13 0.22 -0.04 1.90 2.07 2rk8B1 ARG 618 HB3 -0.14 -0.10 0.08 -0.04 1.80 1.60 2rk8B1 ARG 618 HG2 -0.10 -0.07 0.04 -0.04 1.67 1.49 2rk8B1 ARG 618 HG3 -0.13 0.24 0.11 -0.04 1.67 1.85 2rk8B1 ARG 618 HD2 -0.17 -0.04 0.00 -0.04 3.22 2.97 2rk8B1 ARG 618 HD3 -0.16 -0.08 -0.03 -0.04 3.22 2.91 2rk8B1 ILE 619 H -0.06 0.58 -0.14 -0.55 8.25 8.08 2rk8B1 ILE 619 HA -0.03 -0.01 0.49 -0.75 4.18 3.87 2rk8B1 ILE 619 HB 0.02 0.12 0.11 -0.04 1.89 2.09 2rk8B1 ILE 619 HG12 0.01 -0.10 -0.06 -0.04 1.49 1.30 2rk8B1 ILE 619 HG13 -0.08 0.09 0.00 -0.04 1.21 1.18 2rk8B1 ILE 619 HG23 0.10 -0.04 -0.18 -0.04 0.93 0.77 2rk8B1 ILE 619 HD13 0.15 -0.00 -0.19 -0.04 0.88 0.80 2rk8B1 SER 620 H -0.02 0.44 -0.16 -0.55 8.46 8.18 2rk8B1 SER 620 HA 0.00 -0.01 0.42 -0.75 4.49 4.15 2rk8B1 SER 620 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.94 2rk8B1 SER 620 HB3 -0.01 0.07 0.16 -0.04 3.93 4.11 2rk8B1 GLN 621 H -0.03 0.27 -0.59 -0.55 8.47 7.58 2rk8B1 GLN 621 HA -0.01 0.11 0.61 -0.75 4.36 4.31 2rk8B1 GLN 621 HB2 -0.04 0.10 0.10 -0.04 2.15 2.27 2rk8B1 GLN 621 HB3 -0.03 -0.08 0.15 -0.04 2.02 2.01 2rk8B1 GLN 621 HG2 -0.03 0.24 0.01 -0.04 2.40 2.58 2rk8B1 GLN 621 HG3 -0.03 -0.08 -0.01 -0.04 2.39 2.23 2rk8B1 GLN 621 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 2rk8B1 GLN 621 HE22 -0.02 -0.02 0.05 -0.04 7.69 7.66 2rk8B1 MET 622 H -0.01 0.35 -0.45 -0.55 8.47 7.82 2rk8B1 MET 622 HA -0.02 0.10 0.34 -0.75 4.52 4.19 2rk8B1 MET 622 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 2rk8B1 MET 622 HB3 0.01 -0.10 0.10 -0.04 2.03 1.99 2rk8B1 MET 622 HG2 -0.04 -0.02 0.03 -0.04 2.63 2.55 2rk8B1 MET 622 HG3 -0.03 0.20 0.13 -0.04 2.56 2.81 2rk8B1 MET 622 HE3 0.00 -0.02 -0.12 -0.04 2.10 1.92